From 4f16ffb0b0a749b0c3615150960df2df4b4d8b6c Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Fri, 27 Mar 2026 17:06:05 -0700 Subject: [PATCH 1/3] update: add zpe, energy, ethnalpy corrections parser --- express/parsers/apps/nwchem/formats/txt.py | 36 +++++++++++++++++++ express/parsers/apps/nwchem/parser.py | 29 +++++++++++++++ express/parsers/apps/nwchem/settings.py | 15 ++++++++ .../scalar/thermal_correction_to_energy.py | 11 ++++++ .../scalar/thermal_correction_to_enthalpy.py | 11 ++++++ express/settings.py | 6 ++++ 6 files changed, 108 insertions(+) create mode 100644 express/properties/scalar/thermal_correction_to_energy.py create mode 100644 express/properties/scalar/thermal_correction_to_enthalpy.py diff --git a/express/parsers/apps/nwchem/formats/txt.py b/express/parsers/apps/nwchem/formats/txt.py index a388caf2..c2886eaa 100644 --- a/express/parsers/apps/nwchem/formats/txt.py +++ b/express/parsers/apps/nwchem/formats/txt.py @@ -63,3 +63,39 @@ def lumo_energy(self, text): float | None """ return self._general_output_parser(text, **settings.REGEX["lumo_energy"]) + + def zero_point_energy(self, text): + """ + Extracts zero point energy. + + Args: + text (str): text to extract data from. + + Returns: + float | None + """ + return self._general_output_parser(text, **settings.REGEX["zero_point_energy"]) + + def thermal_correction_to_energy(self, text): + """ + Extracts thermal correction to energy. + + Args: + text (str): text to extract data from. + + Returns: + float | None + """ + return self._general_output_parser(text, **settings.REGEX["thermal_correction_to_energy"]) + + def thermal_correction_to_enthalpy(self, text): + """ + Extracts thermal correction to enthalpy. + + Args: + text (str): text to extract data from. + + Returns: + float | None + """ + return self._general_output_parser(text, **settings.REGEX["thermal_correction_to_enthalpy"]) diff --git a/express/parsers/apps/nwchem/parser.py b/express/parsers/apps/nwchem/parser.py index 21fbcf32..15fa8791 100644 --- a/express/parsers/apps/nwchem/parser.py +++ b/express/parsers/apps/nwchem/parser.py @@ -19,6 +19,10 @@ def __init__(self, *args, **kwargs): self.stdout_file = self.kwargs["stdout_file"] self.txt_parser = NwchemTXTParser(self.work_dir) + @staticmethod + def _kcal_per_mol_to_ev(value): + return value * Constant.kcal / Constant._Nav + def total_energy(self): """ Returns total energy. @@ -65,6 +69,31 @@ def lumo_energy(self): lumo_energy = self.txt_parser.lumo_energy(self._get_file_content(self.stdout_file)) return None if lumo_energy is None else Constant.HARTREE * lumo_energy + def zero_point_energy(self): + """ + Returns zero point energy. + + Reference: + NWChem zero-point correction is printed in kcal/mol and converted to eV in this method. + """ + zero_point_energy = self.txt_parser.zero_point_energy(self._get_file_content(self.stdout_file)) + return None if zero_point_energy is None else self._kcal_per_mol_to_ev(zero_point_energy) + + def thermal_correction_to_energy(self): + """ + Returns thermal correction to energy. + + Reference: + NWChem thermochemistry correction is parsed directly in kcal/mol. + """ + return self.txt_parser.thermal_correction_to_energy(self._get_file_content(self.stdout_file)) + + def thermal_correction_to_enthalpy(self): + """ + Returns thermal correction to enthalpy. + """ + return self.txt_parser.thermal_correction_to_enthalpy(self._get_file_content(self.stdout_file)) + def _is_nwchem_output_file(self, path): """ Checks whether the given file is nwchem output file. diff --git a/express/parsers/apps/nwchem/settings.py b/express/parsers/apps/nwchem/settings.py index 24df32b7..9494ca6d 100644 --- a/express/parsers/apps/nwchem/settings.py +++ b/express/parsers/apps/nwchem/settings.py @@ -8,6 +8,21 @@ "total_energy": {"regex": COMMON_REGEX.format("Total DFT energy"), "occurrences": -1, "output_type": "float"}, "homo_energy": {"regex": COMMON_REGEX.format("HOMO"), "occurrences": -1, "output_type": "float"}, "lumo_energy": {"regex": COMMON_REGEX.format("LUMO"), "occurrences": -1, "output_type": "float"}, + "zero_point_energy": { + "regex": COMMON_REGEX.format("Zero-Point correction to Energy"), + "occurrences": -1, + "output_type": "float", + }, + "thermal_correction_to_energy": { + "regex": COMMON_REGEX.format("Thermal correction to Energy"), + "occurrences": -1, + "output_type": "float", + }, + "thermal_correction_to_enthalpy": { + "regex": COMMON_REGEX.format("Thermal correction to Enthalpy"), + "occurrences": -1, + "output_type": "float", + }, } TOTAL_ENERGY_CONTRIBUTIONS = { "one_electron": {"regex": COMMON_REGEX.format("One electron energy"), "occurrences": -1, "output_type": "float"}, diff --git a/express/properties/scalar/thermal_correction_to_energy.py b/express/properties/scalar/thermal_correction_to_energy.py new file mode 100644 index 00000000..54f21ef9 --- /dev/null +++ b/express/properties/scalar/thermal_correction_to_energy.py @@ -0,0 +1,11 @@ +from express.properties.scalar import ScalarProperty + + +class ThermalCorrectionToEnergy(ScalarProperty): + """ + Thermal correction to energy property class. + """ + + def __init__(self, name, parser, *args, **kwargs): + super(ThermalCorrectionToEnergy, self).__init__(name, parser, *args, **kwargs) + self.value = self.parser.thermal_correction_to_energy() diff --git a/express/properties/scalar/thermal_correction_to_enthalpy.py b/express/properties/scalar/thermal_correction_to_enthalpy.py new file mode 100644 index 00000000..44162cb3 --- /dev/null +++ b/express/properties/scalar/thermal_correction_to_enthalpy.py @@ -0,0 +1,11 @@ +from express.properties.scalar import ScalarProperty + + +class ThermalCorrectionToEnthalpy(ScalarProperty): + """ + Thermal correction to enthalpy property class. + """ + + def __init__(self, name, parser, *args, **kwargs): + super(ThermalCorrectionToEnthalpy, self).__init__(name, parser, *args, **kwargs) + self.value = self.parser.thermal_correction_to_enthalpy() diff --git a/express/settings.py b/express/settings.py index dfd87748..7b12344c 100644 --- a/express/settings.py +++ b/express/settings.py @@ -12,6 +12,12 @@ "elemental_ratio": {"reference": "express.properties.scalar.elemental_ratio.ElementalRatio"}, "p-norm": {"reference": "express.properties.scalar.p_norm.PNorm"}, "zero_point_energy": {"reference": "express.properties.scalar.zero_point_energy.ZeroPointEnergy"}, + "thermal_correction_to_energy": { + "reference": "express.properties.scalar.thermal_correction_to_energy.ThermalCorrectionToEnergy" + }, + "thermal_correction_to_enthalpy": { + "reference": "express.properties.scalar.thermal_correction_to_enthalpy.ThermalCorrectionToEnthalpy" + }, "surface_energy": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"}, "reaction_energy_barrier": {"reference": "express.properties.scalar.reaction_energy_barrier.ReactionEnergyBarrier"}, "valence_band_offset": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"}, From eedd042333b1fe904bb272ccce2f63e3cfecfdd3 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Fri, 27 Mar 2026 17:07:19 -0700 Subject: [PATCH 2/3] update: add zpe, energy, ethnalpy corrections tests --- tests/fixtures/nwchem/references.py | 3 +++ .../parsers/apps/nwchem/test_parser.py | 11 ++++++++++ tests/manifest.yaml | 12 +++++++++++ .../test_thermal_correction_to_energy.py | 17 +++++++++++++++ .../test_thermal_correction_to_enthalpy.py | 21 +++++++++++++++++++ 5 files changed, 64 insertions(+) create mode 100644 tests/unit/properties/scalar/test_thermal_correction_to_energy.py create mode 100644 tests/unit/properties/scalar/test_thermal_correction_to_enthalpy.py diff --git a/tests/fixtures/nwchem/references.py b/tests/fixtures/nwchem/references.py index 0285cd1a..1db25356 100644 --- a/tests/fixtures/nwchem/references.py +++ b/tests/fixtures/nwchem/references.py @@ -6,6 +6,9 @@ TOTAL_ENERGY = -2079.18666382721904 HOMO_ENERGY = -12.800485418916242 LUMO_ENERGY = 3.1242763921882197 +ZERO_POINT_ENERGY = 0.5748347036575007 +THERMAL_CORRECTION_TO_ENERGY = 15.033 +THERMAL_CORRECTION_TO_ENTHALPY = 15.626 TOTAL_ENERGY_CONTRIBUTION = { "one_electron": {"name": "one_electron", "value": -3350.531714067630674}, diff --git a/tests/integration/parsers/apps/nwchem/test_parser.py b/tests/integration/parsers/apps/nwchem/test_parser.py index 6de2e873..269a47a7 100644 --- a/tests/integration/parsers/apps/nwchem/test_parser.py +++ b/tests/integration/parsers/apps/nwchem/test_parser.py @@ -23,3 +23,14 @@ def test_nwchem_lumo_energy(self): def test_nwchem_total_energy_contributions(self): self.assertDeepAlmostEqual(self.parser.total_energy_contributions(), TOTAL_ENERGY_CONTRIBUTION, places=2) + + def test_nwchem_zero_point_energy(self): + self.assertAlmostEqual(self.parser.zero_point_energy(), ZERO_POINT_ENERGY, places=2) + + def test_nwchem_thermal_correction_to_energy(self): + self.assertAlmostEqual(self.parser.thermal_correction_to_energy(), THERMAL_CORRECTION_TO_ENERGY, places=2) + + def test_nwchem_thermal_correction_to_enthalpy(self): + self.assertAlmostEqual( + self.parser.thermal_correction_to_enthalpy(), THERMAL_CORRECTION_TO_ENTHALPY, places=2 + ) diff --git a/tests/manifest.yaml b/tests/manifest.yaml index 8224375f..f0bb42f2 100644 --- a/tests/manifest.yaml +++ b/tests/manifest.yaml @@ -14,6 +14,18 @@ test_nwchem_total_energy_contributions: workDir: fixtures/nwchem/test-001 stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log +test_nwchem_zero_point_energy: + workDir: fixtures/nwchem/test-002 + stdoutFile: fixtures/nwchem/test-002/nwchem-frequency.log + +test_nwchem_thermal_correction_to_energy: + workDir: fixtures/nwchem/test-002 + stdoutFile: fixtures/nwchem/test-002/nwchem-frequency.log + +test_nwchem_thermal_correction_to_enthalpy: + workDir: fixtures/nwchem/test-002 + stdoutFile: fixtures/nwchem/test-002/nwchem-frequency.log + test_espresso_total_energy: diff --git a/tests/unit/properties/scalar/test_thermal_correction_to_energy.py b/tests/unit/properties/scalar/test_thermal_correction_to_energy.py new file mode 100644 index 00000000..c7edfe66 --- /dev/null +++ b/tests/unit/properties/scalar/test_thermal_correction_to_energy.py @@ -0,0 +1,17 @@ +from tests.unit import UnitTestBase +from express.properties.scalar.thermal_correction_to_energy import ThermalCorrectionToEnergy + +THERMAL_CORRECTION_TO_ENERGY = {"units": "kcal/mol", "name": "thermal_correction_to_energy", "value": 15.033} + + +class ThermalCorrectionToEnergyTest(UnitTestBase): + def setUp(self): + super(ThermalCorrectionToEnergyTest, self).setUp() + + def tearDown(self): + super(ThermalCorrectionToEnergyTest, self).tearDown() + + def test_thermal_correction_to_energy(self): + parser = self.get_mocked_parser("thermal_correction_to_energy", 15.033) + property_ = ThermalCorrectionToEnergy("thermal_correction_to_energy", parser) + self.assertDeepAlmostEqual(property_.serialize_and_validate(), THERMAL_CORRECTION_TO_ENERGY) diff --git a/tests/unit/properties/scalar/test_thermal_correction_to_enthalpy.py b/tests/unit/properties/scalar/test_thermal_correction_to_enthalpy.py new file mode 100644 index 00000000..00dd01f1 --- /dev/null +++ b/tests/unit/properties/scalar/test_thermal_correction_to_enthalpy.py @@ -0,0 +1,21 @@ +from tests.unit import UnitTestBase +from express.properties.scalar.thermal_correction_to_enthalpy import ThermalCorrectionToEnthalpy + +THERMAL_CORRECTION_TO_ENTHALPY = { + "units": "kcal/mol", + "name": "thermal_correction_to_enthalpy", + "value": 15.626, +} + + +class ThermalCorrectionToEnthalpyTest(UnitTestBase): + def setUp(self): + super(ThermalCorrectionToEnthalpyTest, self).setUp() + + def tearDown(self): + super(ThermalCorrectionToEnthalpyTest, self).tearDown() + + def test_thermal_correction_to_enthalpy(self): + parser = self.get_mocked_parser("thermal_correction_to_enthalpy", 15.626) + property_ = ThermalCorrectionToEnthalpy("thermal_correction_to_enthalpy", parser) + self.assertDeepAlmostEqual(property_.serialize_and_validate(), THERMAL_CORRECTION_TO_ENTHALPY) From c12d42376866c97d3c3dfa13df91b313687e23ed Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 30 Mar 2026 10:20:40 -0700 Subject: [PATCH 3/3] chore: unignore test fixture --- .gitignore | 1 + .../nwchem/test-002/nwchem-frequency.log | 9236 +++++++++++++++++ 2 files changed, 9237 insertions(+) create mode 100644 tests/fixtures/nwchem/test-002/nwchem-frequency.log diff --git a/.gitignore b/.gitignore index b53083b2..faaf1f26 100644 --- a/.gitignore +++ b/.gitignore @@ -62,6 +62,7 @@ coverage.xml # Django stuff: *.log +!tests/fixtures/nwchem/test-002/*.log local_settings.py # Flask stuff: diff --git a/tests/fixtures/nwchem/test-002/nwchem-frequency.log b/tests/fixtures/nwchem/test-002/nwchem-frequency.log new file mode 100644 index 00000000..19e474df --- /dev/null +++ b/tests/fixtures/nwchem/test-002/nwchem-frequency.log @@ -0,0 +1,9236 @@ + argument 1 = water.nw + + + +============================== echo of input deck ============================== +START water_MO +MEMORY TOTAL 4 GB +ECHO +TITLE "water MO calculation" + +CHARGE 0 +GEOMETRY UNITS ANGSTROMS + O 0.00000000 0.00000000 0.00000000 + H 0.00000000 1.43042809 -1.10715266 + H 0.00000000 -1.43042809 -1.10715266 +END + +BASIS SPHERICAL + * LIBRARY 6-31G* +END + +DFT + XC B3LYP +END + +DRIVER + MAXITER 256 + INHESS 1 + PRINT DEFAULT +END + +TASK DFT OPTIMIZE +TASK DFT ENERGY +TASK DFT FREQ +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 = cpu5715 + program = /sqfs/work/I2002/u6b188/src/nwchem-7.2.3-release/bin/LINUX64/nwchem + date = Mon Feb 23 16:15:11 2026 + + compiled = 金_12月_05_16:51:39_2025 + source = /sqfs/work/I2002/u6b188/src/nwchem-7.2.3-release + nwchem branch = 7.2.3 + nwchem revision = N/A + ga revision = 5.8.0 + use scalapack = T + input = water.nw + prefix = water_MO. + data base = ./water_MO.db + status = startup + nproc = 63 + time left = -1s + + + + Memory information + ------------------ + + heap = 134217728 doubles = 1024.0 Mbytes + stack = 134217725 doubles = 1024.0 Mbytes + global = 268435456 doubles = 2048.0 Mbytes (distinct from heap & stack) + total = 536870909 doubles = 4096.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + water MO calculation + -------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + 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 0.00000000 0.22143053 + 2 H 1.0000 -1.43042809 0.00000000 -0.88572213 + 3 H 1.0000 1.43042809 0.00000000 -0.88572213 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 4.8657747133 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.22143053 + H -1.43042809 0.00000000 -0.88572213 + H 1.43042809 0.00000000 -0.88572213 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + water MO calculation + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 256 + initial hessian option (inhess) = 1 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using diagonal initial Hessian + + -------- + Step 0 + -------- + + + Geometry "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 0.00000000 0.22143053 + 2 H 1.0000 -1.43042809 0.00000000 -0.88572213 + 3 H 1.0000 1.43042809 0.00000000 -0.88572213 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 4.8657747133 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + 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" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 = -75.035019 + 1-e energy = -113.905371 + 2-e energy = 34.004578 + HOMO = -0.374377 + LUMO = -0.130183 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8736059946 -8.07D+01 1.26D-01 1.16D+00 2.1 + d= 0,ls=0.0,diis 2 -74.4980457446 1.38D+00 9.87D-02 7.40D+00 2.2 + d= 0,ls=0.0,diis 3 -76.1132778890 -1.62D+00 1.30D-03 8.15D-04 2.3 + d= 0,ls=0.0,diis 4 -76.1133826201 -1.05D-04 1.61D-04 1.13D-04 2.4 + d= 0,ls=0.0,diis 5 -76.1133956257 -1.30D-05 3.08D-05 4.70D-05 2.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -76.1133941559 1.47D-06 1.29D-06 5.63D-05 2.5 + d= 0,ls=0.0,diis 7 -76.1133942351 -7.92D-08 1.10D-03 5.56D-05 2.6 + d= 0,ls=0.0,diis 8 -76.1132315200 1.63D-04 8.90D-04 1.37D-03 2.8 + d= 0,ls=0.0,diis 9 -76.1134013864 -1.70D-04 1.59D-05 3.54D-07 2.9 + d= 0,ls=0.0,diis 10 -76.1134014354 -4.89D-08 2.71D-07 8.28D-11 3.0 + + + Total DFT energy = -76.113401435371 + One electron energy = -114.614976864767 + Coulomb energy = 42.570830878466 + Exchange-Corr. energy = -8.935030162358 + Nuclear repulsion energy = 4.865774713288 + + Numeric. integr. density = 10.000003688378 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.921944D+01 Symmetry=a1 + MO Center= 7.7D-20, -1.0D-22, 2.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995114 1 O s 2 0.025741 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.789494D-01 Symmetry=a1 + MO Center= 3.5D-16, 8.3D-17, 1.8D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541497 1 O s 2 0.534043 1 O s + 1 -0.232232 1 O s 15 0.025480 2 H s + 17 0.025480 3 H s + + Vector 3 Occ=2.000000D+00 E=-3.500883D-01 Symmetry=b1 + MO Center= -2.8D-16, 1.1D-31, -2.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476955 1 O px 7 0.318241 1 O px + 16 -0.272736 2 H s 18 0.272736 3 H s + 15 -0.183956 2 H s 17 0.183956 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.293183D-01 Symmetry=a1 + MO Center= -2.5D-16, -9.9D-17, -2.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.489035 1 O pz 9 0.332894 1 O pz + 16 -0.274171 2 H s 18 -0.274171 3 H s + 15 -0.176570 2 H s 17 -0.176570 3 H s + 6 0.133486 1 O s 2 0.090629 1 O s + 1 -0.035502 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.863715D-01 Symmetry=b2 + MO Center= -8.6D-17, -1.1D-16, 2.2D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675662 1 O py 8 0.472470 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.501767D-01 Symmetry=a1 + MO Center= -4.9D-15, -6.6D-17, -4.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.461728 1 O pz 16 0.442118 2 H s + 18 0.442118 3 H s 9 0.377710 1 O pz + 15 0.215610 2 H s 17 0.215610 3 H s + 6 -0.169968 1 O s 2 -0.088561 1 O s + 1 0.035294 1 O s + + Vector 7 Occ=0.000000D+00 E=-1.220529D-01 Symmetry=b1 + MO Center= 4.7D-15, -5.2D-17, -4.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.485370 1 O px 16 0.460479 2 H s + 18 -0.460479 3 H s 7 0.406642 1 O px + 15 0.228292 2 H s 17 -0.228292 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.098846D-01 Symmetry=a1 + MO Center= -6.2D-15, 5.6D-17, -8.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.861749 2 H s 17 0.861749 3 H s + 16 -0.842992 2 H s 18 -0.842992 3 H s + 9 -0.368353 1 O pz 5 0.214010 1 O pz + 6 0.168668 1 O s 2 0.131336 1 O s + 14 0.037210 1 O d 2 1 -0.030385 1 O s + + Vector 9 Occ=0.000000D+00 E= 7.842289D-01 Symmetry=b1 + MO Center= 5.8D-15, 1.2D-19, -9.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.981174 2 H s 18 0.981174 3 H s + 15 0.896170 2 H s 17 -0.896170 3 H s + 7 -0.430221 1 O px 3 0.177072 1 O px + 13 -0.052352 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.943870D-01 Symmetry=b2 + MO Center= 3.9D-17, 9.1D-17, 2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.054885 1 O py 4 -0.937828 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.307998D-01 Symmetry=a1 + MO Center= -5.8D-17, -2.6D-16, 3.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.005262 1 O pz 5 -0.892931 1 O pz + 6 0.340069 1 O s 2 -0.326511 1 O s + 15 0.257302 2 H s 17 0.257302 3 H s + 16 -0.102136 2 H s 18 -0.102136 3 H s + 1 0.025232 1 O s + + Vector 12 Occ=0.000000D+00 E= 9.750968D-01 Symmetry=b1 + MO Center= 7.4D-17, 8.6D-18, 2.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.129714 1 O px 3 -0.936386 1 O px + 15 0.206460 2 H s 17 -0.206460 3 H s + 16 0.077748 2 H s 18 -0.077748 3 H s + 13 -0.047537 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.121621D+00 Symmetry=a1 + MO Center= 6.0D-17, 1.4D-16, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.621204 1 O s 2 1.487174 1 O s + 9 0.390598 1 O pz 16 0.350144 2 H s + 18 0.350144 3 H s 5 -0.247359 1 O pz + 1 -0.099648 1 O s 15 -0.060169 2 H s + 17 -0.060169 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.796235D+00 Symmetry=a1 + MO Center= 3.8D-19, -1.4D-17, 2.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.887199 1 O d 0 14 -0.461574 1 O d 2 + 6 -0.034039 1 O s 9 0.027485 1 O pz + 2 0.026281 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.816058D+00 Symmetry=a2 + MO Center= 4.1D-17, -4.6D-16, 2.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.816399D+00 Symmetry=b1 + MO Center= 2.5D-16, 5.0D-16, 1.9D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.004273 1 O d 1 7 0.101800 1 O px + 16 0.065008 2 H s 18 -0.065008 3 H s + 3 -0.063012 1 O px 15 0.050496 2 H s + 17 -0.050496 3 H s + + Vector 17 Occ=0.000000D+00 E= 1.819395D+00 Symmetry=b2 + MO Center= 6.1D-18, 1.3D-16, 2.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999971 1 O d -1 + + Vector 18 Occ=0.000000D+00 E= 1.834456D+00 Symmetry=a1 + MO Center= 8.7D-17, 4.5D-17, 2.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.888672 1 O d 2 12 0.461353 1 O d 0 + 6 0.067715 1 O s 2 -0.056689 1 O s + 9 -0.044616 1 O pz 16 -0.034629 2 H s + 18 -0.034629 3 H s 15 -0.034127 2 H s + 17 -0.034127 3 H s 5 0.028201 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.18429298 + + moments of inertia (a.u.) + ------------------ + 7.835782890216 0.000000000000 0.000000000000 + 0.000000000000 22.563819478415 0.000000000000 + 0.000000000000 0.000000000000 14.728036588199 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.694682 -0.347341 -0.347341 -0.000000 + + 2 2 0 0 -2.305990 -8.459837 -8.459837 14.613685 + 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 -6.113131 -3.056566 -3.056566 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.279190 -5.641486 -5.641486 7.003783 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.418443 0.000000 0.000000 0.094038 + 2 H -2.703117 0.000000 -1.673772 -0.069498 0.000000 -0.047019 + 3 H 2.703117 0.000000 -1.673772 0.069498 0.000000 -0.047019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 0.00 | + ---------------------------------------- + | WALL | 0.02 | 0.00 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -76.11340144 0.0D+00 0.09404 0.05047 0.00000 0.00000 3.3 + + + Restricting large step in mode 2 eval= 2.7D-01 step=-5.5D-01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.1598433623 -8.15D+01 8.45D-03 6.40D-03 3.6 + d= 0,ls=0.0,diis 2 -76.1555116072 4.33D-03 5.55D-03 4.77D-02 3.7 + d= 0,ls=0.0,diis 3 -76.1611791833 -5.67D-03 4.63D-04 7.26D-05 3.8 + d= 0,ls=0.0,diis 4 -76.1611930536 -1.39D-05 7.64D-05 5.22D-06 3.8 + d= 0,ls=0.0,diis 5 -76.1611937692 -7.16D-07 4.17D-05 1.90D-07 3.9 + d= 0,ls=0.0,diis 6 -76.1611938224 -5.33D-08 1.02D-05 9.33D-08 4.0 + d= 0,ls=0.0,diis 7 -76.1611938353 -1.28D-08 1.40D-06 2.18D-09 4.1 + + + Total DFT energy = -76.161193835267 + One electron energy = -115.520008638448 + Coulomb energy = 43.039121240631 + Exchange-Corr. energy = -8.971113430787 + Nuclear repulsion energy = 5.290806993336 + + Numeric. integr. density = 10.000003456819 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.921135D+01 Symmetry=a1 + MO Center= 4.5D-19, -1.3D-22, 1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995115 1 O s 2 0.025896 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.806153D-01 Symmetry=a1 + MO Center= -2.1D-16, -1.2D-17, 7.6D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540826 1 O s 2 0.526611 1 O s + 1 -0.230635 1 O s 15 0.035201 2 H s + 17 0.035201 3 H s 5 -0.030459 1 O pz + + Vector 3 Occ=2.000000D+00 E=-3.679902D-01 Symmetry=b1 + MO Center= 2.2D-16, 6.4D-32, -2.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472868 1 O px 7 0.311024 1 O px + 16 -0.258924 2 H s 18 0.258924 3 H s + 15 -0.189638 2 H s 17 0.189638 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.324752D-01 Symmetry=a1 + MO Center= 8.5D-17, -1.1D-15, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.498575 1 O pz 9 0.340289 1 O pz + 16 -0.256265 2 H s 18 -0.256265 3 H s + 15 -0.174164 2 H s 17 -0.174164 3 H s + 6 0.168473 1 O s 2 0.106854 1 O s + 1 -0.042946 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.833587D-01 Symmetry=b2 + MO Center= -1.1D-16, 8.2D-16, 1.2D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671821 1 O py 8 0.476754 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.284552D-01 Symmetry=a1 + MO Center= 1.3D-16, -1.5D-16, -5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.478989 2 H s 18 0.478989 3 H s + 5 0.447250 1 O pz 9 0.386975 1 O pz + 6 -0.240444 1 O s 15 0.214336 2 H s + 17 0.214336 3 H s 2 -0.104416 1 O s + 1 0.043946 1 O s + + Vector 7 Occ=0.000000D+00 E=-8.814145D-02 Symmetry=b1 + MO Center= -4.7D-16, -5.0D-17, -4.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.506991 2 H s 18 -0.506991 3 H s + 3 0.491963 1 O px 7 0.445908 1 O px + 15 0.222009 2 H s 17 -0.222009 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.926595D-01 Symmetry=a1 + MO Center= 8.4D-15, 1.4D-15, -8.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.869024 2 H s 18 -0.869024 3 H s + 15 0.840687 2 H s 17 0.840687 3 H s + 9 -0.412677 1 O pz 6 0.337939 1 O s + 5 0.275657 1 O pz 14 0.064750 1 O d 2 + + Vector 9 Occ=0.000000D+00 E= 7.548056D-01 Symmetry=b1 + MO Center= -7.6D-15, 3.3D-19, -9.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.012158 2 H s 18 -1.012158 3 H s + 15 -0.853923 2 H s 17 0.853923 3 H s + 7 0.537104 1 O px 3 -0.275299 1 O px + 13 0.090426 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.944261D-01 Symmetry=b2 + MO Center= 1.6D-17, 1.5D-15, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052936 1 O py 4 -0.940582 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.407728D-01 Symmetry=a1 + MO Center= -6.0D-16, -2.8D-15, 3.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.977294 1 O pz 5 -0.868174 1 O pz + 6 0.444686 1 O s 2 -0.413039 1 O s + 15 0.298364 2 H s 17 0.298364 3 H s + 16 -0.155861 2 H s 18 -0.155861 3 H s + 14 0.042321 1 O d 2 1 0.032147 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.015399D+00 Symmetry=b1 + MO Center= 5.0D-17, 5.0D-18, 1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.136982 1 O px 3 -0.915707 1 O px + 15 0.315030 2 H s 17 -0.315030 3 H s + 13 -0.089611 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.153175D+00 Symmetry=a1 + MO Center= -4.4D-16, -6.9D-16, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.646166 1 O s 2 -1.488097 1 O s + 9 -0.445377 1 O pz 16 -0.300866 2 H s + 18 -0.300866 3 H s 5 0.282978 1 O pz + 1 0.097594 1 O s 15 -0.062251 2 H s + 17 -0.062251 3 H s 14 -0.044176 1 O d 2 + + Vector 14 Occ=0.000000D+00 E= 1.797856D+00 Symmetry=a1 + MO Center= -4.1D-17, -2.6D-16, 1.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.922920 1 O d 0 14 -0.384313 1 O d 2 + 6 -0.048894 1 O s 9 0.042702 1 O pz + 2 0.041075 1 O s 15 0.040551 2 H s + 17 0.040551 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.814214D+00 Symmetry=a2 + MO Center= -1.8D-16, 2.6D-17, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.821468D+00 Symmetry=b2 + MO Center= 2.7D-16, -3.0D-17, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999945 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.839263D+00 Symmetry=b1 + MO Center= -3.5D-16, 1.9D-17, 7.9D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.001271 1 O d 1 15 0.148993 2 H s + 17 -0.148993 3 H s 7 0.145751 1 O px + 3 -0.096333 1 O px + + Vector 18 Occ=0.000000D+00 E= 1.845261D+00 Symmetry=a1 + MO Center= 8.3D-16, 1.4D-15, 1.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.923523 1 O d 2 12 0.384731 1 O d 0 + 15 -0.094895 2 H s 17 -0.094895 3 H s + 6 0.093382 1 O s 2 -0.084414 1 O s + 9 -0.067219 1 O pz 5 0.043826 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.04070569 + + moments of inertia (a.u.) + ------------------ + 6.016949485879 0.000000000000 0.000000000000 + 0.000000000000 19.121716076935 0.000000000000 + 0.000000000000 0.000000000000 13.104766591055 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.682113 0.262884 0.262884 -1.207881 + + 2 2 0 0 -2.275072 -7.639045 -7.639045 13.003018 + 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 -6.046856 -3.023428 -3.023428 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.313029 -4.918500 -4.918500 5.523970 + + Line search: + step= 1.00 grad=-4.6D-02 hess=-2.1D-03 energy= -76.161194 mode=negative + new step= 2.00 predicted energy= -76.213272 + + -------- + Step 1 + -------- + + + Geometry "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 0.00000000 0.03880680 + 2 H 1.0000 -1.26817022 0.00000000 -0.79441026 + 3 H 1.0000 1.26817022 0.00000000 -0.79441026 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 5.7884650055 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -2.4157616918 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2101068198 -8.20D+01 9.62D-03 9.83D-03 4.4 + d= 0,ls=0.0,diis 2 -76.2072439467 2.86D-03 5.69D-03 4.47D-02 4.5 + d= 0,ls=0.0,diis 3 -76.2123061970 -5.06D-03 6.32D-04 2.46D-04 4.6 + d= 0,ls=0.0,diis 4 -76.2123415845 -3.54D-05 7.70D-05 5.02D-06 4.7 + d= 0,ls=0.0,diis 5 -76.2123422987 -7.14D-07 3.74D-05 1.83D-07 4.8 + d= 0,ls=0.0,diis 6 -76.2123423428 -4.41D-08 8.51D-06 7.26D-08 4.8 + + + Total DFT energy = -76.212342342801 + One electron energy = -116.575840326881 + Coulomb energy = 43.593000527893 + Exchange-Corr. energy = -9.017967549298 + Nuclear repulsion energy = 5.788465005485 + + Numeric. integr. density = 10.000001047746 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.919886D+01 Symmetry=a1 + MO Center= 1.6D-19, -1.6D-22, 3.9D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995114 1 O s 2 0.026121 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.843743D-01 Symmetry=a1 + MO Center= 1.9D-17, 3.8D-17, -3.4D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538741 1 O s 2 0.516473 1 O s + 1 -0.228267 1 O s 15 0.048469 2 H s + 17 0.048469 3 H s 5 -0.041470 1 O pz + 9 -0.032256 1 O pz + + Vector 3 Occ=2.000000D+00 E=-3.905425D-01 Symmetry=b1 + MO Center= 2.3D-15, -7.4D-17, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.470140 1 O px 7 0.304050 1 O px + 16 -0.240275 2 H s 18 0.240275 3 H s + 15 -0.197805 2 H s 17 0.197805 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.323037D-01 Symmetry=a1 + MO Center= -1.8D-15, -1.4D-16, -1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.511419 1 O pz 9 0.352417 1 O pz + 16 -0.234619 2 H s 18 -0.234619 3 H s + 6 0.206948 1 O s 15 -0.170015 2 H s + 17 -0.170015 3 H s 2 0.123299 1 O s + 1 -0.050963 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.795097D-01 Symmetry=b2 + MO Center= -8.6D-17, -5.6D-17, 3.1D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666540 1 O py 8 0.482602 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.027074D-01 Symmetry=a1 + MO Center= 1.3D-15, -2.1D-17, -5.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.528632 2 H s 18 0.528632 3 H s + 5 0.424709 1 O pz 9 0.394072 1 O pz + 6 -0.337865 1 O s 15 0.212076 2 H s + 17 0.212076 3 H s 2 -0.122044 1 O s + 1 0.054469 1 O s + + Vector 7 Occ=0.000000D+00 E=-4.609608D-02 Symmetry=b1 + MO Center= -2.3D-15, -4.8D-17, -5.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.577717 2 H s 18 -0.577717 3 H s + 7 0.499835 1 O px 3 0.496317 1 O px + 15 0.210267 2 H s 17 -0.210267 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.740531D-01 Symmetry=a1 + MO Center= 1.9D-15, -3.3D-16, -7.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.881931 2 H s 18 -0.881931 3 H s + 15 0.822567 2 H s 17 0.822567 3 H s + 6 0.469242 1 O s 9 -0.384994 1 O pz + 5 0.292258 1 O pz 14 0.093895 1 O d 2 + 2 -0.070485 1 O s + + Vector 9 Occ=0.000000D+00 E= 7.249490D-01 Symmetry=b1 + MO Center= -1.6D-15, -4.7D-19, -8.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.027758 2 H s 18 -1.027758 3 H s + 15 -0.820752 2 H s 17 0.820752 3 H s + 7 0.546789 1 O px 3 -0.318552 1 O px + 13 0.121549 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.951239D-01 Symmetry=b2 + MO Center= 2.0D-17, -8.7D-17, 3.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050234 1 O py 4 -0.944331 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.423500D-01 Symmetry=a1 + MO Center= 1.0D-17, 3.9D-16, 2.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.983689 1 O pz 5 -0.864538 1 O pz + 6 0.470209 1 O s 2 -0.445057 1 O s + 15 0.284519 2 H s 17 0.284519 3 H s + 16 -0.152026 2 H s 18 -0.152026 3 H s + 14 0.059895 1 O d 2 1 0.037028 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.056975D+00 Symmetry=b1 + MO Center= 1.3D-16, -7.4D-19, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.202635 1 O px 3 -0.904600 1 O px + 15 0.350434 2 H s 17 -0.350434 3 H s + 13 -0.140134 1 O d 1 16 0.052879 2 H s + 18 -0.052879 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.197372D+00 Symmetry=a1 + MO Center= -3.5D-16, 6.6D-17, -3.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.705095 1 O s 2 -1.497114 1 O s + 9 -0.475751 1 O pz 16 -0.290624 2 H s + 18 -0.290624 3 H s 5 0.287050 1 O pz + 15 -0.141763 2 H s 17 -0.141763 3 H s + 1 0.093847 1 O s 14 -0.085709 1 O d 2 + + Vector 14 Occ=0.000000D+00 E= 1.802894D+00 Symmetry=a1 + MO Center= -7.9D-17, -6.2D-17, 6.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.979028 1 O d 0 14 -0.199903 1 O d 2 + 6 -0.066956 1 O s 15 0.061031 2 H s + 17 0.061031 3 H s 2 0.057334 1 O s + 9 0.057260 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.810158D+00 Symmetry=a2 + MO Center= -2.8D-17, 1.1D-16, 3.9D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.823877D+00 Symmetry=b2 + MO Center= 9.4D-17, 8.5D-17, 4.8D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999900 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.874273D+00 Symmetry=a1 + MO Center= -2.0D-15, 1.1D-16, 1.0D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979248 1 O d 2 12 0.201809 1 O d 0 + 15 -0.187686 2 H s 17 -0.187686 3 H s + 6 0.165101 1 O s 2 -0.150932 1 O s + 9 -0.116914 1 O pz 5 0.069350 1 O pz + 16 0.025135 2 H s 18 0.025135 3 H s + + Vector 18 Occ=0.000000D+00 E= 1.894370D+00 Symmetry=b1 + MO Center= 2.7D-15, 1.4D-17, -4.6D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.999798 1 O d 1 15 0.267718 2 H s + 17 -0.267718 3 H s 7 0.233782 1 O px + 3 -0.145794 1 O px 16 -0.049125 2 H s + 18 0.049125 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.10288160 + + moments of inertia (a.u.) + ------------------ + 4.437963103124 0.000000000000 0.000000000000 + 0.000000000000 16.014212999955 0.000000000000 + 0.000000000000 0.000000000000 11.576249896831 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.672035 0.871864 0.871864 -2.415762 + + 2 2 0 0 -2.201220 -6.843795 -6.843795 11.486369 + 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 -5.957777 -2.978889 -2.978889 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.340145 -4.445239 -4.445239 4.550333 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.073334 0.000000 0.000000 0.090137 + 2 H -2.396494 0.000000 -1.501218 -0.094155 0.000000 -0.045068 + 3 H 2.396494 0.000000 -1.501218 0.094155 0.000000 -0.045068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -76.21234234 -9.9D-02 0.09416 0.05766 0.20185 0.34511 5.0 + + + Limiting step in negative mode 1 eval=-4.9D-02 grad= 1.7D-01 step=-9.0D-02 + Restricting large step in mode 2 eval= 1.2D-01 step=-3.1D-01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 134.22 134216112 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2284617943 -8.23D+01 7.90D-03 6.00D-03 5.3 + d= 0,ls=0.0,diis 2 -76.2285523467 -9.06D-05 3.87D-03 1.52D-02 5.4 + d= 0,ls=0.0,diis 3 -76.2302097641 -1.66D-03 8.02D-04 5.39D-04 5.5 + d= 0,ls=0.0,diis 4 -76.2302766963 -6.69D-05 1.91D-04 1.04D-05 5.6 + d= 0,ls=0.0,diis 5 -76.2302785384 -1.84D-06 2.43D-05 7.57D-07 5.7 + d= 0,ls=0.0,diis 6 -76.2302786338 -9.54D-08 6.53D-06 5.49D-08 5.8 + + + Total DFT energy = -76.230278633798 + One electron energy = -117.253243711168 + Coulomb energy = 43.980375281278 + Exchange-Corr. energy = -9.051510801630 + Nuclear repulsion energy = 6.094100597722 + + Numeric. integr. density = 9.999999732971 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.918191D+01 Symmetry=a1 + MO Center= -5.0D-19, -1.8D-22, -9.4D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995110 1 O s 2 0.026273 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.829621D-01 Symmetry=a1 + MO Center= 1.8D-16, 1.6D-17, -1.7D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536609 1 O s 2 0.508835 1 O s + 1 -0.226479 1 O s 15 0.058210 2 H s + 17 0.058210 3 H s 5 -0.046889 1 O pz + 9 -0.033412 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.115153D-01 Symmetry=b1 + MO Center= -1.0D-16, 1.0D-31, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.461692 1 O px 7 0.295069 1 O px + 16 -0.224882 2 H s 18 0.224882 3 H s + 15 -0.206395 2 H s 17 0.206395 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.131811D-01 Symmetry=a1 + MO Center= -3.6D-17, -1.5D-16, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.532358 1 O pz 9 0.377344 1 O pz + 6 0.226935 1 O s 16 -0.221001 2 H s + 18 -0.221001 3 H s 15 -0.160622 2 H s + 17 -0.160622 3 H s 2 0.125887 1 O s + 1 -0.053535 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.724040D-01 Symmetry=b2 + MO Center= -1.9D-16, -1.5D-17, -1.0D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.661201 1 O py 8 0.488492 1 O py + + Vector 6 Occ=0.000000D+00 E=-9.808869D-02 Symmetry=a1 + MO Center= -5.2D-16, -4.4D-17, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.553579 2 H s 18 0.553579 3 H s + 6 -0.406921 1 O s 5 0.386345 1 O pz + 9 0.365127 1 O pz 15 0.221749 2 H s + 17 0.221749 3 H s 2 -0.136531 1 O s + 1 0.062799 1 O s + + Vector 7 Occ=0.000000D+00 E=-1.039458D-02 Symmetry=b1 + MO Center= -9.7D-17, -4.8D-17, -5.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.642748 2 H s 18 -0.642748 3 H s + 7 0.560344 1 O px 3 0.502987 1 O px + 15 0.191877 2 H s 17 -0.191877 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.675406D-01 Symmetry=a1 + MO Center= 1.0D-14, 5.0D-17, -7.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.895217 2 H s 18 -0.895217 3 H s + 15 0.827820 2 H s 17 0.827820 3 H s + 6 0.511089 1 O s 9 -0.281312 1 O pz + 5 0.233906 1 O pz 14 0.123951 1 O d 2 + 2 -0.092572 1 O s 12 -0.040695 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 7.068427D-01 Symmetry=b1 + MO Center= -9.6D-15, -1.2D-32, -7.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.010062 2 H s 18 -1.010062 3 H s + 15 -0.796923 2 H s 17 0.796923 3 H s + 7 0.557187 1 O px 3 -0.368266 1 O px + 13 0.115811 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.994757D-01 Symmetry=b2 + MO Center= 1.6D-17, -2.8D-17, -9.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047503 1 O py 4 -0.948070 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.291995D-01 Symmetry=a1 + MO Center= -7.3D-17, 1.3D-17, 5.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.027939 1 O pz 5 -0.906365 1 O pz + 2 -0.300402 1 O s 6 0.296511 1 O s + 15 0.220558 2 H s 17 0.220558 3 H s + 16 -0.094780 2 H s 18 -0.094780 3 H s + 14 0.061969 1 O d 2 1 0.028156 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.116572D+00 Symmetry=b1 + MO Center= 8.2D-16, 1.9D-17, 4.0D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.289391 1 O px 3 -0.893233 1 O px + 15 0.393341 2 H s 17 -0.393341 3 H s + 13 -0.176808 1 O d 1 16 0.100674 2 H s + 18 -0.100674 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.210243D+00 Symmetry=a1 + MO Center= -1.5D-15, 4.1D-17, -3.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.792812 1 O s 2 -1.540487 1 O s + 9 -0.355742 1 O pz 16 -0.329273 2 H s + 18 -0.329273 3 H s 5 0.197005 1 O pz + 15 -0.107733 2 H s 17 -0.107733 3 H s + 14 -0.097038 1 O d 2 1 0.095060 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.806541D+00 Symmetry=a2 + MO Center= 1.9D-16, 1.2D-15, -9.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.822462D+00 Symmetry=a1 + MO Center= -1.2D-16, 5.9D-17, -7.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.993784 1 O d 0 14 0.106572 1 O d 2 + 6 -0.063864 1 O s 15 0.058527 2 H s + 17 0.058527 3 H s 2 0.053840 1 O s + 9 0.047089 1 O pz + + Vector 16 Occ=0.000000D+00 E= 1.832591D+00 Symmetry=b2 + MO Center= -9.2D-18, 4.3D-17, -8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999879 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.921228D+00 Symmetry=b1 + MO Center= -4.5D-11, -1.2D-15, -2.0D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.998161 1 O d 1 7 0.327814 1 O px + 15 0.318884 2 H s 17 -0.318884 3 H s + 3 -0.185394 1 O px 16 -0.052255 2 H s + 18 0.052255 3 H s + + Vector 18 Occ=0.000000D+00 E= 1.921315D+00 Symmetry=a1 + MO Center= 4.5D-11, 1.8D-17, -1.2D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998592 1 O d 2 15 -0.279687 2 H s + 17 -0.279687 3 H s 6 0.234377 1 O s + 2 -0.212937 1 O s 9 -0.138885 1 O pz + 12 -0.106460 1 O d 0 5 0.073537 1 O pz + 16 0.056771 2 H s 18 0.056771 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.31181340 + + moments of inertia (a.u.) + ------------------ + 2.568812687612 0.000000000000 0.000000000000 + 0.000000000000 14.554916077247 0.000000000000 + 0.000000000000 0.000000000000 11.986103389635 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.573898 1.799717 1.799717 -4.173332 + + 2 2 0 0 -1.638975 -6.766008 -6.766008 11.893040 + 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 -5.899729 -2.949864 -2.949864 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.559634 -4.298680 -4.298680 4.037727 + + Line search: + step= 1.00 grad=-2.6D-02 hess= 8.1D-03 energy= -76.230279 mode=downhill + new step= 1.61 predicted energy= -76.233273 + + -------- + Step 2 + -------- + + + Geometry "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 0.00000000 -0.17488082 + 2 H 1.0000 -1.30396156 0.00000000 -0.68756645 + 3 H 1.0000 1.30396156 0.00000000 -0.68756645 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.2457784872 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -5.2424389883 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2314727194 -8.25D+01 4.98D-03 2.28D-03 6.1 + d= 0,ls=0.0,diis 2 -76.2318561439 -3.83D-04 2.34D-03 3.42D-03 6.2 + d= 0,ls=0.0,diis 3 -76.2321575310 -3.01D-04 9.25D-04 7.39D-04 6.2 + d= 0,ls=0.0,diis 4 -76.2322436915 -8.62D-05 1.10D-04 1.51D-06 6.3 + d= 0,ls=0.0,diis 5 -76.2322441347 -4.43D-07 2.16D-05 1.82D-07 6.4 + d= 0,ls=0.0,diis 6 -76.2322441598 -2.50D-08 5.98D-06 5.06D-08 6.4 + + + Total DFT energy = -76.232244159756 + One electron energy = -117.605148470451 + Coulomb energy = 44.196557224848 + Exchange-Corr. energy = -9.069431401393 + Nuclear repulsion energy = 6.245778487239 + + Numeric. integr. density = 9.999998357404 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.916911D+01 Symmetry=a1 + MO Center= 3.2D-19, -1.9D-22, -1.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995105 1 O s 2 0.026344 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.799573D-01 Symmetry=a1 + MO Center= 1.0D-16, 4.4D-17, -2.5D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535282 1 O s 2 0.504396 1 O s + 1 -0.225472 1 O s 15 0.063588 2 H s + 17 0.063588 3 H s 5 -0.047964 1 O pz + 9 -0.032375 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.220348D-01 Symmetry=b1 + MO Center= -3.9D-16, -6.8D-17, -4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.456423 1 O px 7 0.290202 1 O px + 16 -0.217332 2 H s 18 0.217332 3 H s + 15 -0.211572 2 H s 17 0.211572 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.976252D-01 Symmetry=a1 + MO Center= 4.3D-16, -4.0D-17, -2.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.546808 1 O pz 9 0.396527 1 O pz + 6 0.232825 1 O s 16 -0.212361 2 H s + 18 -0.212361 3 H s 15 -0.151902 2 H s + 17 -0.151902 3 H s 2 0.122997 1 O s + 1 -0.053315 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.663938D-01 Symmetry=b2 + MO Center= -1.2D-16, 4.4D-17, -1.8D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657569 1 O py 8 0.492488 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.000833D-01 Symmetry=a1 + MO Center= 6.9D-16, -2.4D-17, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.562202 2 H s 18 0.562202 3 H s + 6 -0.443882 1 O s 5 0.357573 1 O pz + 9 0.337373 1 O pz 15 0.230753 2 H s + 17 0.230753 3 H s 2 -0.145201 1 O s + 1 0.067838 1 O s + + Vector 7 Occ=0.000000D+00 E= 9.122715D-03 Symmetry=b1 + MO Center= -1.3D-15, -4.7D-17, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.683555 2 H s 18 -0.683555 3 H s + 7 0.597444 1 O px 3 0.504771 1 O px + 15 0.179425 2 H s 17 -0.179425 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.618746D-01 Symmetry=a1 + MO Center= 1.9D-15, 5.1D-16, -7.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.900015 2 H s 18 -0.900015 3 H s + 15 0.829175 2 H s 17 0.829175 3 H s + 6 0.518244 1 O s 9 -0.210744 1 O pz + 5 0.184602 1 O pz 14 0.139098 1 O d 2 + 2 -0.093733 1 O s 12 -0.059409 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 7.019118D-01 Symmetry=b1 + MO Center= -1.9D-15, -3.4D-33, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.997154 2 H s 18 -0.997154 3 H s + 15 -0.787200 2 H s 17 0.787200 3 H s + 7 0.561836 1 O px 3 -0.400914 1 O px + 13 0.102798 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 9.036720D-01 Symmetry=b2 + MO Center= -2.6D-18, -5.5D-16, -1.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.045638 1 O py 4 0.950587 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.227152D-01 Symmetry=a1 + MO Center= -9.4D-17, -1.1D-16, -6.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.044237 1 O pz 5 -0.928747 1 O pz + 2 -0.206098 1 O s 6 0.183797 1 O s + 15 0.171026 2 H s 17 0.171026 3 H s + 14 0.055199 1 O d 2 16 -0.054270 2 H s + 18 -0.054270 3 H s 12 -0.029677 1 O d 0 + + Vector 12 Occ=0.000000D+00 E= 1.160256D+00 Symmetry=b1 + MO Center= 1.6D-15, 5.7D-17, -2.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.350036 1 O px 3 -0.886710 1 O px + 15 0.426798 2 H s 17 -0.426798 3 H s + 13 -0.191533 1 O d 1 16 0.129121 2 H s + 18 -0.129121 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.215671D+00 Symmetry=a1 + MO Center= -2.1D-15, 1.5D-16, -3.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.833430 1 O s 2 -1.559664 1 O s + 16 -0.352220 2 H s 18 -0.352220 3 H s + 9 -0.270597 1 O pz 5 0.139286 1 O pz + 1 0.096010 1 O s 14 -0.094512 1 O d 2 + 15 -0.081071 2 H s 17 -0.081071 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.805270D+00 Symmetry=a2 + MO Center= 1.2D-16, 7.8D-17, -1.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.835041D+00 Symmetry=a1 + MO Center= -9.4D-17, 2.8D-17, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.964658 1 O d 0 14 0.262397 1 O d 2 + 6 -0.047712 1 O s 15 0.043455 2 H s + 17 0.043455 3 H s 2 0.039530 1 O s + 9 0.033127 1 O pz + + Vector 16 Occ=0.000000D+00 E= 1.840006D+00 Symmetry=b2 + MO Center= 1.3D-18, -1.2D-16, -1.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999876 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.916871D+00 Symmetry=b1 + MO Center= -3.6D-15, -2.0D-17, -2.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.995578 1 O d 1 7 0.374690 1 O px + 15 0.324609 2 H s 17 -0.324609 3 H s + 3 -0.201184 1 O px 16 -0.039354 2 H s + 18 0.039354 3 H s + + Vector 18 Occ=0.000000D+00 E= 1.963359D+00 Symmetry=a1 + MO Center= 4.8D-15, 6.7D-17, -2.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.975507 1 O d 2 15 -0.333843 2 H s + 17 -0.333843 3 H s 12 -0.265934 1 O d 0 + 6 0.263589 1 O s 2 -0.240034 1 O s + 9 -0.134234 1 O pz 16 0.080054 2 H s + 18 0.080054 3 H s 5 0.066099 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.43890394 + + moments of inertia (a.u.) + ------------------ + 1.680233656544 0.000000000000 0.000000000000 + 0.000000000000 13.919133163750 0.000000000000 + 0.000000000000 0.000000000000 12.238899507207 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.500811 2.370814 2.370814 -5.242439 + + 2 2 0 0 -1.264771 -6.704322 -6.704322 12.143874 + 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 -5.872664 -2.936332 -2.936332 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.713513 -4.481828 -4.481828 4.250144 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.330477 0.000000 0.000000 0.017460 + 2 H -2.464130 0.000000 -1.299312 -0.110012 0.000000 -0.008730 + 3 H 2.464130 0.000000 -1.299312 0.110012 0.000000 -0.008730 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -76.23224416 -2.0D-02 0.11001 0.05235 0.16791 0.40381 6.6 + + + Limiting step in negative mode 1 eval=-5.6D-02 grad= 1.6D-01 step=-9.0D-02 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2470703075 -8.26D+01 1.91D-03 8.90D-04 6.9 + d= 0,ls=0.0,diis 2 -76.2469928603 7.74D-05 1.62D-03 1.91D-03 6.9 + d= 0,ls=0.0,diis 3 -76.2471693436 -1.76D-04 4.67D-04 2.38D-04 7.0 + d= 0,ls=0.0,diis 4 -76.2471961644 -2.68D-05 4.09D-05 1.46D-06 7.1 + d= 0,ls=0.0,diis 5 -76.2471963328 -1.68D-07 5.66D-06 2.33D-09 7.2 + + + Total DFT energy = -76.247196332759 + One electron energy = -117.801641992526 + Coulomb energy = 44.284486335897 + Exchange-Corr. energy = -9.078445180472 + Nuclear repulsion energy = 6.348404504342 + + Numeric. integr. density = 9.999999500548 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.917011D+01 Symmetry=a1 + MO Center= 2.4D-19, -1.9D-22, -1.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995106 1 O s 2 0.026401 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.841040D-01 Symmetry=a1 + MO Center= -2.0D-16, 5.0D-17, -2.3D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.534105 1 O s 2 0.502901 1 O s + 1 -0.224985 1 O s 15 0.066224 2 H s + 17 0.066224 3 H s 5 -0.050841 1 O pz + 9 -0.035014 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.251100D-01 Symmetry=b1 + MO Center= 1.9D-16, 7.0D-32, -3.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.460308 1 O px 7 0.291148 1 O px + 16 -0.213432 2 H s 18 0.213432 3 H s + 15 -0.212029 2 H s 17 0.212029 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.044156D-01 Symmetry=a1 + MO Center= 1.6D-16, 2.5D-16, -2.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543920 1 O pz 9 0.392010 1 O pz + 6 0.239535 1 O s 16 -0.208106 2 H s + 18 -0.208106 3 H s 15 -0.153452 2 H s + 17 -0.153452 3 H s 2 0.127618 1 O s + 1 -0.055237 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.682057D-01 Symmetry=b2 + MO Center= -1.4D-16, -4.4D-16, -1.6D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657353 1 O py 8 0.492711 1 O py + + Vector 6 Occ=0.000000D+00 E=-8.895271D-02 Symmetry=a1 + MO Center= -1.9D-15, -4.2D-17, -5.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.578374 2 H s 18 0.578374 3 H s + 6 -0.467293 1 O s 5 0.362163 1 O pz + 9 0.351567 1 O pz 15 0.225045 2 H s + 17 0.225045 3 H s 2 -0.146609 1 O s + 1 0.069171 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.371540D-02 Symmetry=b1 + MO Center= 1.0D-15, -4.4D-17, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.698007 2 H s 18 -0.698007 3 H s + 7 0.600274 1 O px 3 0.501334 1 O px + 15 0.178621 2 H s 17 -0.178621 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.586183D-01 Symmetry=a1 + MO Center= 3.9D-16, 4.2D-17, -7.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.892737 2 H s 18 -0.892737 3 H s + 15 0.823713 2 H s 17 0.823713 3 H s + 6 0.526244 1 O s 9 -0.223353 1 O pz + 5 0.204375 1 O pz 14 0.137467 1 O d 2 + 2 -0.104327 1 O s 12 -0.053716 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 7.055876D-01 Symmetry=b1 + MO Center= 2.7D-16, -1.1D-33, -7.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.999762 2 H s 18 -0.999762 3 H s + 15 -0.788012 2 H s 17 0.788012 3 H s + 7 0.540511 1 O px 3 -0.398245 1 O px + 13 0.115155 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 9.021008D-01 Symmetry=b2 + MO Center= 2.2D-17, -8.4D-18, -1.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.045516 1 O py 4 0.950738 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.253615D-01 Symmetry=a1 + MO Center= -1.7D-16, 1.0D-16, -1.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.043304 1 O pz 5 -0.921460 1 O pz + 2 -0.245725 1 O s 6 0.219782 1 O s + 15 0.184313 2 H s 17 0.184313 3 H s + 14 0.059708 1 O d 2 16 -0.058786 2 H s + 18 -0.058786 3 H s 12 -0.030678 1 O d 0 + + Vector 12 Occ=0.000000D+00 E= 1.146825D+00 Symmetry=b1 + MO Center= 1.3D-15, -4.0D-18, 9.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.354846 1 O px 3 -0.884852 1 O px + 15 0.410635 2 H s 17 -0.410635 3 H s + 13 -0.199791 1 O d 1 16 0.144010 2 H s + 18 -0.144010 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.225494D+00 Symmetry=a1 + MO Center= -1.7D-15, -5.8D-17, -3.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.848833 1 O s 2 -1.557072 1 O s + 16 -0.356665 2 H s 18 -0.356665 3 H s + 9 -0.315851 1 O pz 5 0.163397 1 O pz + 14 -0.106185 1 O d 2 15 -0.098169 2 H s + 17 -0.098169 3 H s 1 0.094275 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.803107D+00 Symmetry=a2 + MO Center= 1.0D-16, 6.0D-17, -1.5D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.830205D+00 Symmetry=a1 + MO Center= -8.9D-17, -4.3D-17, -1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.974370 1 O d 0 14 0.223126 1 O d 2 + 6 -0.055391 1 O s 15 0.047398 2 H s + 17 0.047398 3 H s 2 0.045130 1 O s + 9 0.039629 1 O pz + + Vector 16 Occ=0.000000D+00 E= 1.836952D+00 Symmetry=b2 + MO Center= 1.8D-17, 1.4D-16, -1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999860 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.945999D+00 Symmetry=b1 + MO Center= -1.0D-14, -1.2D-17, -2.6D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.998447 1 O d 1 7 0.404373 1 O px + 15 0.361942 2 H s 17 -0.361942 3 H s + 3 -0.210103 1 O px 16 -0.049951 2 H s + 18 0.049951 3 H s + + Vector 18 Occ=0.000000D+00 E= 1.968963D+00 Symmetry=a1 + MO Center= 1.1D-14, 9.3D-18, -1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.985947 1 O d 2 15 -0.343152 2 H s + 17 -0.343152 3 H s 6 0.289191 1 O s + 2 -0.255673 1 O s 12 -0.225967 1 O d 0 + 9 -0.155284 1 O pz 16 0.076305 2 H s + 18 0.076305 3 H s 5 0.074570 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.39787391 + + moments of inertia (a.u.) + ------------------ + 1.946564424562 0.000000000000 0.000000000000 + 0.000000000000 13.446152864228 0.000000000000 + 0.000000000000 0.000000000000 11.499588439666 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.546640 2.175324 2.175324 -4.897287 + + 2 2 0 0 -1.469149 -6.439726 -6.439726 11.410303 + 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 -5.851433 -2.925717 -2.925717 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.612354 -4.375288 -4.375288 4.138221 + + Line search: + step= 1.00 grad=-1.5D-02 hess= 3.9D-04 energy= -76.247196 mode=restrict + new step= 4.00 predicted energy= -76.287412 + + -------- + Step 3 + -------- + + + Geometry "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 0.00000000 -0.07051145 + 2 H 1.0000 -1.14397188 0.00000000 -0.73975114 + 3 H 1.0000 1.14397188 0.00000000 -0.73975114 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.6196653972 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -3.8618324906 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2847616387 -8.29D+01 4.52D-03 7.26D-03 7.5 + d= 0,ls=0.0,diis 2 -76.2847558511 5.79D-06 3.77D-03 9.62D-03 7.6 + d= 0,ls=0.0,diis 3 -76.2854859074 -7.30D-04 1.39D-03 2.34D-03 7.7 + d= 0,ls=0.0,diis 4 -76.2857396194 -2.54D-04 1.19D-04 1.37D-05 7.8 + d= 0,ls=0.0,diis 5 -76.2857411644 -1.55D-06 1.32D-05 1.61D-08 7.8 + d= 0,ls=0.0,diis 6 -76.2857411695 -5.07D-09 2.44D-06 8.45D-09 7.9 + + + Total DFT energy = -76.285741169461 + One electron energy = -118.309204540576 + Coulomb energy = 44.505954841300 + Exchange-Corr. energy = -9.102156867340 + Nuclear repulsion energy = 6.619665397155 + + Numeric. integr. density = 9.999999017367 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.917410D+01 Symmetry=a1 + MO Center= -8.2D-19, -2.3D-22, -7.1D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995108 1 O s 2 0.026562 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.967060D-01 Symmetry=a1 + MO Center= -2.9D-16, -7.3D-17, -1.7D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.530827 1 O s 2 0.498850 1 O s + 1 -0.223623 1 O s 15 0.072945 2 H s + 17 0.072945 3 H s 5 -0.059842 1 O pz + 9 -0.043394 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.296220D-01 Symmetry=b1 + MO Center= 1.4D-17, -7.9D-17, -3.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472193 1 O px 7 0.294453 1 O px + 15 -0.212574 2 H s 17 0.212574 3 H s + 16 -0.206233 2 H s 18 0.206233 3 H s + 13 0.028960 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.273895D-01 Symmetry=a1 + MO Center= 6.5D-16, -2.4D-17, -1.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.533460 1 O pz 9 0.376232 1 O pz + 6 0.257665 1 O s 16 -0.196450 2 H s + 18 -0.196450 3 H s 15 -0.159114 2 H s + 17 -0.159114 3 H s 2 0.141940 1 O s + 1 -0.061051 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.740313D-01 Symmetry=b2 + MO Center= -1.2D-16, 9.2D-17, -8.1D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657185 1 O py 8 0.492848 1 O py + + Vector 6 Occ=0.000000D+00 E=-5.807123D-02 Symmetry=a1 + MO Center= -6.3D-17, 1.6D-17, -6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.625557 2 H s 18 0.625557 3 H s + 6 -0.530155 1 O s 9 0.398566 1 O pz + 5 0.378391 1 O pz 15 0.203882 2 H s + 17 0.203882 3 H s 2 -0.147489 1 O s + 1 0.071569 1 O s + + Vector 7 Occ=0.000000D+00 E= 2.259048D-02 Symmetry=b1 + MO Center= -1.3D-16, 4.0D-32, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.732562 2 H s 18 -0.732562 3 H s + 7 0.598378 1 O px 3 0.490935 1 O px + 15 0.180630 2 H s 17 -0.180630 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.598358D-01 Symmetry=a1 + MO Center= 2.5D-14, -6.2D-18, -7.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.863299 2 H s 18 -0.863299 3 H s + 15 0.808605 2 H s 17 0.808605 3 H s + 6 0.542540 1 O s 5 0.279422 1 O pz + 9 -0.269469 1 O pz 2 -0.138467 1 O s + 14 0.128247 1 O d 2 12 -0.030175 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 7.124339D-01 Symmetry=b1 + MO Center= -2.6D-14, -4.8D-18, -7.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.014128 2 H s 18 -1.014128 3 H s + 15 -0.798135 2 H s 17 0.798135 3 H s + 7 0.451587 1 O px 3 -0.361247 1 O px + 13 0.150103 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.973251D-01 Symmetry=b2 + MO Center= 6.1D-17, -3.0D-17, -7.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.045387 1 O py 4 0.950862 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.358094D-01 Symmetry=a1 + MO Center= -6.5D-16, -1.1D-16, 1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.032386 1 O pz 5 -0.886822 1 O pz + 2 -0.384455 1 O s 6 0.352694 1 O s + 15 0.232310 2 H s 17 0.232310 3 H s + 16 -0.083356 2 H s 18 -0.083356 3 H s + 14 0.071867 1 O d 2 1 0.038118 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.096591D+00 Symmetry=b1 + MO Center= 9.9D-16, -1.0D-17, 1.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.363549 1 O px 3 -0.894298 1 O px + 15 0.339116 2 H s 17 -0.339116 3 H s + 16 0.203530 2 H s 18 -0.203530 3 H s + 13 -0.193054 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.259103D+00 Symmetry=a1 + MO Center= -1.0D-15, 3.0D-17, -3.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.880135 1 O s 2 -1.536211 1 O s + 9 -0.471735 1 O pz 16 -0.360866 2 H s + 18 -0.360866 3 H s 5 0.242180 1 O pz + 15 -0.164613 2 H s 17 -0.164613 3 H s + 14 -0.148397 1 O d 2 1 0.087673 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.798261D+00 Symmetry=a2 + MO Center= 6.6D-17, 8.3D-17, -7.1D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.810059D+00 Symmetry=a1 + MO Center= -1.1D-16, 5.3D-16, -4.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.997463 1 O d 0 6 -0.085026 1 O s + 2 0.065632 1 O s 9 0.064773 1 O pz + 15 0.059514 2 H s 17 0.059514 3 H s + 14 0.053268 1 O d 2 + + Vector 16 Occ=0.000000D+00 E= 1.826159D+00 Symmetry=b2 + MO Center= -1.8D-18, -4.4D-16, -5.8D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999799 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 1.974536D+00 Symmetry=a1 + MO Center= -5.0D-15, 2.0D-17, -1.2D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.007376 1 O d 2 6 0.370892 1 O s + 15 -0.359493 2 H s 17 -0.359493 3 H s + 2 -0.300974 1 O s 9 -0.224677 1 O pz + 5 0.100613 1 O pz 16 0.054293 2 H s + 18 0.054293 3 H s 12 -0.050840 1 O d 0 + + Vector 18 Occ=0.000000D+00 E= 2.036384D+00 Symmetry=b1 + MO Center= 6.0D-15, 1.1D-17, -1.9D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.016179 1 O d 1 15 0.449483 2 H s + 17 -0.449483 3 H s 7 0.440439 1 O px + 3 -0.209237 1 O px 16 -0.086964 2 H s + 18 0.086964 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.27478382 + + moments of inertia (a.u.) + ------------------ + 2.863061968820 0.000000000000 0.000000000000 + 0.000000000000 12.282901270199 0.000000000000 + 0.000000000000 0.000000000000 9.419839301379 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.675141 1.593346 1.593346 -3.861832 + + 2 2 0 0 -2.121551 -5.734126 -5.734126 9.346701 + 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 -5.795734 -2.897867 -2.897867 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.313182 -4.181810 -4.181810 4.050438 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.133247 0.000000 0.000000 0.073013 + 2 H -2.161793 0.000000 -1.397927 -0.107543 0.000000 -0.036507 + 3 H 2.161793 0.000000 -1.397927 0.107543 0.000000 -0.036507 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -76.28574117 -5.3D-02 0.10754 0.05881 0.16369 0.30234 8.1 + + + Limiting step in negative mode 1 eval=-8.8D-02 grad= 1.8D-01 step=-9.0D-02 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 134.22 134216112 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3003591174 -8.32D+01 6.38D-03 4.63D-03 8.4 + d= 0,ls=0.0,diis 2 -76.3008430868 -4.84D-04 2.82D-03 7.98D-03 8.5 + d= 0,ls=0.0,diis 3 -76.3016112666 -7.68D-04 7.32D-04 4.02D-04 8.6 + d= 0,ls=0.0,diis 4 -76.3016586480 -4.74D-05 7.52D-05 4.72D-07 8.6 + d= 0,ls=0.0,diis 5 -76.3016588060 -1.58D-07 9.82D-06 1.18D-07 8.7 + + + Total DFT energy = -76.301658806014 + One electron energy = -118.899678103938 + Coulomb energy = 44.832134101386 + Exchange-Corr. energy = -9.132778094344 + Nuclear repulsion energy = 6.898663290882 + + Numeric. integr. density = 10.000001127619 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.916121D+01 Symmetry=a1 + MO Center= 1.7D-19, -2.4D-22, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995102 1 O s 2 0.026710 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.999787D-01 Symmetry=a1 + MO Center= -2.3D-17, -2.0D-17, -2.4D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.526794 1 O s 2 0.493041 1 O s + 1 -0.222046 1 O s 15 0.081640 2 H s + 17 0.081640 3 H s 5 -0.063619 1 O pz + 9 -0.043933 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.464298D-01 Symmetry=b1 + MO Center= 5.8D-16, -7.4D-17, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471346 1 O px 7 0.289058 1 O px + 15 -0.218865 2 H s 17 0.218865 3 H s + 16 -0.192722 2 H s 18 0.192722 3 H s + 13 0.029194 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.163118D-01 Symmetry=a1 + MO Center= -9.7D-17, -2.1D-16, -1.8D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.546851 1 O pz 9 0.393319 1 O pz + 6 0.266349 1 O s 16 -0.182286 2 H s + 18 -0.182286 3 H s 15 -0.150393 2 H s + 17 -0.150393 3 H s 2 0.141071 1 O s + 1 -0.061688 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.703056D-01 Symmetry=b2 + MO Center= -2.6D-16, -1.2D-16, -1.4D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.653203 1 O py 8 0.497188 1 O py + + Vector 6 Occ=0.000000D+00 E=-4.784438D-02 Symmetry=a1 + MO Center= -8.8D-17, -1.0D-17, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.656127 2 H s 18 -0.656127 3 H s + 6 0.602636 1 O s 9 -0.380021 1 O pz + 5 -0.349580 1 O pz 15 -0.206712 2 H s + 17 -0.206712 3 H s 2 0.157465 1 O s + 1 -0.078150 1 O s + + Vector 7 Occ=0.000000D+00 E= 4.800734D-02 Symmetry=b1 + MO Center= -8.3D-16, -3.9D-17, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.800623 2 H s 18 -0.800623 3 H s + 7 0.643933 1 O px 3 0.486471 1 O px + 15 0.162815 2 H s 17 -0.162815 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.555958D-01 Symmetry=a1 + MO Center= 3.1D-15, 3.1D-16, -7.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.852795 2 H s 18 -0.852795 3 H s + 15 0.810796 2 H s 17 0.810796 3 H s + 6 0.526790 1 O s 5 0.239953 1 O pz + 9 -0.194547 1 O pz 14 0.141636 1 O d 2 + 2 -0.138027 1 O s 12 -0.047119 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 7.212522D-01 Symmetry=b1 + MO Center= -3.5D-15, 4.3D-19, -7.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988260 2 H s 18 -0.988260 3 H s + 15 -0.792253 2 H s 17 0.792253 3 H s + 7 0.426590 1 O px 3 -0.402790 1 O px + 13 0.147482 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 9.000774D-01 Symmetry=b2 + MO Center= 8.0D-18, -1.7D-17, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.043321 1 O py 4 0.953597 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.288511D-01 Symmetry=a1 + MO Center= -5.0D-16, -9.5D-18, 5.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.055673 1 O pz 5 -0.911032 1 O pz + 2 -0.299337 1 O s 6 0.235528 1 O s + 15 0.190312 2 H s 17 0.190312 3 H s + 14 0.066642 1 O d 2 16 -0.036217 2 H s + 18 -0.036217 3 H s 1 0.033123 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.123942D+00 Symmetry=b1 + MO Center= 7.9D-16, 4.0D-18, 6.0D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.439436 1 O px 3 -0.883066 1 O px + 15 0.358386 2 H s 17 -0.358386 3 H s + 16 0.257397 2 H s 18 -0.257397 3 H s + 13 -0.213488 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.268426D+00 Symmetry=a1 + MO Center= -9.9D-16, -1.0D-16, -3.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.959285 1 O s 2 -1.563016 1 O s + 9 -0.408433 1 O pz 16 -0.406548 2 H s + 18 -0.406548 3 H s 5 0.194596 1 O pz + 14 -0.147812 1 O d 2 15 -0.131334 2 H s + 17 -0.131334 3 H s 1 0.087827 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.792332D+00 Symmetry=a2 + MO Center= 2.4D-16, 5.7D-16, -1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.819353D+00 Symmetry=a1 + MO Center= -8.5D-17, 1.3D-16, -1.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.983464 1 O d 0 14 0.176257 1 O d 2 + 6 -0.078335 1 O s 2 0.057932 1 O s + 9 0.056123 1 O pz 15 0.051665 2 H s + 17 0.051665 3 H s + + Vector 16 Occ=0.000000D+00 E= 1.830361D+00 Symmetry=b2 + MO Center= 1.3D-17, 1.6D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999778 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 2.036143D+00 Symmetry=a1 + MO Center= -1.3D-14, -1.2D-16, -1.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.007258 1 O d 2 6 0.442241 1 O s + 15 -0.427283 2 H s 17 -0.427283 3 H s + 2 -0.342235 1 O s 9 -0.240782 1 O pz + 12 -0.179444 1 O d 0 5 0.094455 1 O pz + 16 0.066846 2 H s 18 0.066846 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.072490D+00 Symmetry=b1 + MO Center= 1.5D-14, -4.6D-16, -2.6D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.021869 1 O d 1 7 0.543828 1 O px + 15 0.498596 2 H s 17 -0.498596 3 H s + 3 -0.228976 1 O px 16 -0.068969 2 H s + 18 0.068969 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.36955246 + + moments of inertia (a.u.) + ------------------ + 2.141826909524 0.000000000000 0.000000000000 + 0.000000000000 11.347109023219 0.000000000000 + 0.000000000000 0.000000000000 9.205282113695 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.639469 2.009787 2.009787 -4.659043 + + 2 2 0 0 -1.896575 -5.515192 -5.515192 9.133810 + 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 -5.741195 -2.870598 -2.870598 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.378825 -4.231951 -4.231951 4.085076 + + Line search: + step= 1.00 grad=-1.8D-02 hess= 1.9D-03 energy= -76.301659 mode=restrict + new step= 4.00 predicted energy= -76.326838 + + -------- + Step 4 + -------- + + + Geometry "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 0.00000000 -0.31157741 + 2 H 1.0000 -1.09155885 0.00000000 -0.61921816 + 3 H 1.0000 1.09155885 0.00000000 -0.61921816 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.7081964836 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -7.0506727441 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 134.22 134216112 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3073001802 -8.40D+01 2.25D-02 5.14D-02 9.1 + d= 0,ls=0.0,diis 2 -76.3210216743 -1.37D-02 6.57D-03 3.55D-02 9.1 + d= 0,ls=0.0,diis 3 -76.3233446589 -2.32D-03 4.08D-03 1.01D-02 9.2 + d= 0,ls=0.0,diis 4 -76.3244443655 -1.10D-03 3.99D-04 8.79D-06 9.3 + d= 0,ls=0.0,diis 5 -76.3244475559 -3.19D-06 3.25D-05 7.11D-07 9.4 + d= 0,ls=0.0,diis 6 -76.3244476383 -8.24D-08 3.39D-06 8.93D-09 9.5 + + + Total DFT energy = -76.324447638283 + One electron energy = -120.609708636901 + Coulomb energy = 45.798538057389 + Exchange-Corr. energy = -9.221473542352 + Nuclear repulsion energy = 7.708196483581 + + Numeric. integr. density = 10.000001598117 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.911557D+01 Symmetry=a1 + MO Center= 8.3D-20, -2.1D-22, -3.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995072 1 O s 2 0.027101 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.067985D-01 Symmetry=a1 + MO Center= 2.2D-16, -1.1D-16, -4.0D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512382 1 O s 2 0.478380 1 O s + 1 -0.218354 1 O s 15 0.105303 2 H s + 17 0.105303 3 H s 5 -0.057373 1 O pz + 9 -0.034806 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.956167D-01 Symmetry=b1 + MO Center= -3.5D-16, -7.2D-17, -4.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472326 1 O px 7 0.270512 1 O px + 15 -0.237937 2 H s 17 0.237937 3 H s + 16 -0.155273 2 H s 18 0.155273 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.738990D-01 Symmetry=a1 + MO Center= 1.4D-16, -1.3D-31, -2.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.596003 1 O pz 9 0.463372 1 O pz + 6 0.227651 1 O s 16 -0.119855 2 H s + 18 -0.119855 3 H s 2 0.107432 1 O s + 15 -0.102022 2 H s 17 -0.102022 3 H s + 1 -0.049234 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.564903D-01 Symmetry=b2 + MO Center= -3.2D-16, -1.7D-17, -3.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640647 1 O py 8 0.510856 1 O py + + Vector 6 Occ=0.000000D+00 E=-2.322174D-02 Symmetry=a1 + MO Center= 1.2D-16, -2.4D-17, -6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.832279 1 O s 16 -0.738838 2 H s + 18 -0.738838 3 H s 9 -0.262405 1 O pz + 5 -0.224079 1 O pz 15 -0.225181 2 H s + 17 -0.225181 3 H s 2 0.189429 1 O s + 1 -0.099609 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.123787D-01 Symmetry=b1 + MO Center= -2.2D-16, -2.5D-17, -6.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.020068 2 H s 18 -1.020068 3 H s + 7 0.776995 1 O px 3 0.452510 1 O px + 15 0.100579 2 H s 17 -0.100579 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.316140D-01 Symmetry=a1 + MO Center= 2.8D-15, -1.2D-17, -6.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.800302 2 H s 16 -0.800267 2 H s + 17 0.800302 3 H s 18 -0.800267 3 H s + 6 0.393326 1 O s 14 0.158399 1 O d 2 + 5 0.099164 1 O pz 2 -0.091730 1 O s + 12 -0.083376 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 8.018861D-01 Symmetry=b1 + MO Center= -4.8D-15, -3.1D-17, -5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897115 2 H s 18 -0.897115 3 H s + 15 -0.774725 2 H s 17 0.774725 3 H s + 3 -0.595375 1 O px 7 0.418923 1 O px + 13 0.113296 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 9.119207D-01 Symmetry=b2 + MO Center= -3.7D-18, -3.8D-17, -3.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.036750 1 O py 4 0.962070 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.190326D-01 Symmetry=a1 + MO Center= -4.3D-17, 7.7D-18, -2.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.060836 1 O pz 5 -0.958002 1 O pz + 2 -0.088639 1 O s 16 0.066647 2 H s + 18 0.066647 3 H s 15 0.059855 2 H s + 17 0.059855 3 H s 14 0.028304 1 O d 2 + + Vector 12 Occ=0.000000D+00 E= 1.249442D+00 Symmetry=b1 + MO Center= 4.6D-15, 2.0D-17, -7.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.723560 1 O px 3 -0.805157 1 O px + 15 0.509555 2 H s 17 -0.509555 3 H s + 16 0.399076 2 H s 18 -0.399076 3 H s + 13 -0.286493 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.300107D+00 Symmetry=a1 + MO Center= -4.9D-15, 1.5D-16, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.166720 1 O s 2 -1.624741 1 O s + 16 -0.536217 2 H s 18 -0.536217 3 H s + 9 -0.206704 1 O pz 14 -0.106336 1 O d 2 + 1 0.089251 1 O s 5 0.075716 1 O pz + 12 0.060921 1 O d 0 15 -0.038263 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.770370D+00 Symmetry=a2 + MO Center= 3.1D-16, 2.0D-16, -3.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.846828D+00 Symmetry=a1 + MO Center= -2.1D-17, 5.0D-17, -3.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.908835 1 O d 0 14 0.416574 1 O d 2 + 6 -0.031731 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.848235D+00 Symmetry=b2 + MO Center= 1.3D-17, -3.0D-17, -3.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999823 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 2.029936D+00 Symmetry=b1 + MO Center= -3.5D-15, -9.1D-17, -4.7D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.003103 1 O d 1 7 0.876426 1 O px + 15 0.573540 2 H s 17 -0.573540 3 H s + 3 -0.263397 1 O px 16 0.065668 2 H s + 18 -0.065668 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.310783D+00 Symmetry=a1 + MO Center= 5.5D-15, 2.3D-17, -3.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.019067 1 O d 2 15 -0.637574 2 H s + 17 -0.637574 3 H s 6 0.590123 1 O s + 12 -0.470437 1 O d 0 2 -0.381805 1 O s + 9 -0.197466 1 O pz 16 0.121303 2 H s + 18 0.121303 3 H s 5 0.042996 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.65385841 + + moments of inertia (a.u.) + ------------------ + 0.604999597444 0.000000000000 0.000000000000 + 0.000000000000 9.181440541872 0.000000000000 + 0.000000000000 0.000000000000 8.576440944429 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.459850 3.295412 3.295412 -7.050673 + + 2 2 0 0 -1.164350 -4.837101 -4.837101 8.509851 + 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 -5.590770 -2.795385 -2.795385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.678777 -5.095368 -5.095368 5.511960 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.588796 0.000000 0.000000 -0.020211 + 2 H -2.062747 0.000000 -1.170153 -0.111428 0.000000 0.010106 + 3 H 2.062747 0.000000 -1.170153 0.111428 0.000000 0.010106 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -76.32444764 -3.9D-02 0.11143 0.05317 0.19175 0.45555 9.7 + + + Limiting step in negative mode 1 eval=-2.1D-01 grad= 1.6D-01 step=-9.0D-02 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3383370976 -8.42D+01 2.19D-03 2.10D-03 9.9 + d= 0,ls=0.0,diis 2 -76.3385061272 -1.69D-04 1.51D-03 1.46D-03 10.0 + d= 0,ls=0.0,diis 3 -76.3386179499 -1.12D-04 3.91D-04 3.22D-04 10.1 + d= 0,ls=0.0,diis 4 -76.3386480227 -3.01D-05 3.95D-05 7.40D-07 10.1 + d= 0,ls=0.0,diis 5 -76.3386481192 -9.65D-08 9.74D-06 2.28D-08 10.2 + + + Total DFT energy = -76.338648119193 + One electron energy = -120.865142836450 + Coulomb energy = 45.904911455646 + Exchange-Corr. energy = -9.235274192683 + Nuclear repulsion energy = 7.856857454294 + + Numeric. integr. density = 9.999999832338 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.911804D+01 Symmetry=a1 + MO Center= 1.7D-19, -2.1D-22, -2.9D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995070 1 O s 2 0.027188 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.160187D-01 Symmetry=a1 + MO Center= 1.9D-16, -3.4D-17, -3.9D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509356 1 O s 2 0.477532 1 O s + 1 -0.217913 1 O s 15 0.108358 2 H s + 17 0.108358 3 H s 5 -0.063344 1 O pz + 9 -0.038184 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.021726D-01 Symmetry=b1 + MO Center= -2.3D-17, -7.2D-17, -4.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.477595 1 O px 7 0.269244 1 O px + 15 -0.238663 2 H s 17 0.238663 3 H s + 16 -0.150435 2 H s 18 0.150435 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.825938D-01 Symmetry=a1 + MO Center= -9.0D-17, -4.4D-17, -2.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.591625 1 O pz 9 0.455970 1 O pz + 6 0.241172 1 O s 16 -0.119756 2 H s + 18 -0.119756 3 H s 2 0.115511 1 O s + 15 -0.107677 2 H s 17 -0.107677 3 H s + 1 -0.052703 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.608294D-01 Symmetry=b2 + MO Center= -8.3D-17, -8.1D-17, -3.0D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641079 1 O py 8 0.510353 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.012614D-02 Symmetry=a1 + MO Center= -2.4D-15, -8.3D-18, -6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.867083 1 O s 16 -0.764200 2 H s + 18 -0.764200 3 H s 9 -0.285558 1 O pz + 5 -0.234372 1 O pz 15 -0.213289 2 H s + 17 -0.213289 3 H s 2 0.187590 1 O s + 1 -0.099475 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.170618D-01 Symmetry=b1 + MO Center= 1.3D-15, -1.6D-17, -6.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.044915 2 H s 18 -1.044915 3 H s + 7 0.779311 1 O px 3 0.447005 1 O px + 15 0.098451 2 H s 17 -0.098451 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.402599D-01 Symmetry=a1 + MO Center= 7.2D-15, -8.4D-17, -6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.804395 2 H s 17 0.804395 3 H s + 16 -0.776646 2 H s 18 -0.776646 3 H s + 6 0.365879 1 O s 14 0.158767 1 O d 2 + 5 0.116501 1 O pz 2 -0.099222 1 O s + 12 -0.081152 1 O d 0 + + Vector 9 Occ=0.000000D+00 E= 8.122743D-01 Symmetry=b1 + MO Center= -8.6D-15, -5.1D-17, -5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.886732 2 H s 18 -0.886732 3 H s + 15 -0.781665 2 H s 17 0.781665 3 H s + 3 -0.587365 1 O px 7 0.371986 1 O px + 13 0.131912 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 9.090042D-01 Symmetry=b2 + MO Center= 3.5D-18, -6.1D-18, -2.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.036968 1 O py 4 0.961782 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.178455D-01 Symmetry=a1 + MO Center= -8.6D-17, 6.0D-17, -1.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.067762 1 O pz 5 -0.955519 1 O pz + 2 -0.109235 1 O s 16 0.075291 2 H s + 18 0.075291 3 H s 15 0.067417 2 H s + 17 0.067417 3 H s 14 0.030668 1 O d 2 + + Vector 12 Occ=0.000000D+00 E= 1.218274D+00 Symmetry=b1 + MO Center= 2.0D-15, 2.4D-16, -5.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.730621 1 O px 3 -0.811165 1 O px + 15 0.473528 2 H s 17 -0.473528 3 H s + 16 0.437451 2 H s 18 -0.437451 3 H s + 13 -0.278310 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.307103D+00 Symmetry=a1 + MO Center= -2.6D-15, 5.3D-17, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.205394 1 O s 2 -1.628562 1 O s + 16 -0.554457 2 H s 18 -0.554457 3 H s + 9 -0.245818 1 O pz 14 -0.113004 1 O d 2 + 5 0.091271 1 O pz 1 0.087678 1 O s + 12 0.063946 1 O d 0 15 -0.043581 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.764980D+00 Symmetry=a2 + MO Center= 6.8D-17, -4.2D-17, -2.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.839709D+00 Symmetry=a1 + MO Center= -1.7D-17, 7.7D-17, -2.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.919836 1 O d 0 14 0.391455 1 O d 2 + 6 -0.042743 1 O s 9 0.029373 1 O pz + 2 0.026748 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.842040D+00 Symmetry=b2 + MO Center= 1.2D-17, 3.9D-17, -2.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999786 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 2.092915D+00 Symmetry=b1 + MO Center= -5.2D-15, -5.7D-17, -4.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.021779 1 O d 1 7 0.926000 1 O px + 15 0.629938 2 H s 17 -0.629938 3 H s + 3 -0.252899 1 O px 16 0.064883 2 H s + 18 -0.064883 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.315780D+00 Symmetry=a1 + MO Center= 7.4D-15, 3.0D-17, -3.2D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.036002 1 O d 2 15 -0.654574 2 H s + 17 -0.654574 3 H s 6 0.648391 1 O s + 12 -0.444934 1 O d 0 2 -0.398070 1 O s + 9 -0.234860 1 O pz 16 0.104061 2 H s + 18 0.104061 3 H s 5 0.046756 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.61952178 + + moments of inertia (a.u.) + ------------------ + 0.740682796131 0.000000000000 0.000000000000 + 0.000000000000 8.823457578268 0.000000000000 + 0.000000000000 0.000000000000 8.082774782137 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.504729 3.128549 3.128549 -6.761827 + + 2 2 0 0 -1.394641 -4.707329 -4.707329 8.020018 + 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 -5.561941 -2.780970 -2.780970 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.566042 -4.900155 -4.900155 5.234268 + + Line search: + step= 1.00 grad=-1.5D-02 hess= 4.8D-04 energy= -76.338648 mode=restrict + new step= 4.00 predicted energy= -76.375528 + + -------- + Step 5 + -------- + + + Geometry "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 0.00000000 -0.22423426 + 2 H 1.0000 -0.96403472 0.00000000 -0.66288973 + 3 H 1.0000 0.96403472 0.00000000 -0.66288973 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2685122017 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -5.8952904007 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 134.22 134216112 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3719015092 -8.46D+01 6.07D-03 1.84D-02 10.5 + d= 0,ls=0.0,diis 2 -76.3735115793 -1.61D-03 3.84D-03 9.65D-03 10.6 + d= 0,ls=0.0,diis 3 -76.3741815448 -6.70D-04 1.19D-03 2.67D-03 10.6 + d= 0,ls=0.0,diis 4 -76.3744262209 -2.45D-04 9.63D-05 7.22D-06 10.7 + d= 0,ls=0.0,diis 5 -76.3744270112 -7.90D-07 1.75D-05 8.29D-08 10.8 + d= 0,ls=0.0,diis 6 -76.3744270248 -1.36D-08 2.24D-06 2.90D-09 10.9 + + + Total DFT energy = -76.374427024750 + One electron energy = -121.567516654153 + Coulomb energy = 46.199032810922 + Exchange-Corr. energy = -9.274455383216 + Nuclear repulsion energy = 8.268512201696 + + Numeric. integr. density = 10.000000800174 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912467D+01 Symmetry=a1 + MO Center= 5.6D-19, -2.2D-22, -2.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995065 1 O s 2 0.027440 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.424351D-01 Symmetry=a1 + MO Center= 5.8D-16, -1.7D-16, -3.6D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.499467 1 O s 2 0.474712 1 O s + 1 -0.216453 1 O s 15 0.117247 2 H s + 17 0.117247 3 H s 5 -0.082625 1 O pz + 9 -0.048221 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.152439D-01 Symmetry=b1 + MO Center= -4.0D-16, -8.0D-17, -4.1D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.491560 1 O px 7 0.266390 1 O px + 15 -0.239889 2 H s 17 0.239889 3 H s + 16 -0.141469 2 H s 18 0.141469 3 H s + 13 0.030723 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.107293D-01 Symmetry=a1 + MO Center= 4.7D-18, -8.9D-17, -1.7D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.577901 1 O pz 9 0.431312 1 O pz + 6 0.279134 1 O s 2 0.139903 1 O s + 15 -0.123182 2 H s 17 -0.123182 3 H s + 16 -0.116776 2 H s 18 -0.116776 3 H s + 1 -0.063066 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.724781D-01 Symmetry=b2 + MO Center= -6.0D-18, 1.5D-17, -2.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642482 1 O py 8 0.508704 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.448705D-02 Symmetry=a1 + MO Center= -1.1D-17, -1.2D-17, -6.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.960071 1 O s 16 -0.837875 2 H s + 18 -0.837875 3 H s 9 -0.354689 1 O pz + 5 -0.260169 1 O pz 2 0.178792 1 O s + 15 -0.172907 2 H s 17 -0.172907 3 H s + 1 -0.097445 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.281215D-01 Symmetry=b1 + MO Center= 6.3D-17, 9.3D-32, -7.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.110585 2 H s 18 -1.110585 3 H s + 7 0.777195 1 O px 3 0.434127 1 O px + 15 0.097545 2 H s 17 -0.097545 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.866480D-01 Symmetry=a1 + MO Center= 5.3D-15, 1.6D-16, -7.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823813 2 H s 17 0.823813 3 H s + 16 -0.698652 2 H s 18 -0.698652 3 H s + 6 0.283719 1 O s 5 0.191122 1 O pz + 14 0.164343 1 O d 2 2 -0.137737 1 O s + 12 -0.072340 1 O d 0 1 0.035765 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.241049D-01 Symmetry=b1 + MO Center= -7.6D-15, -5.1D-17, -5.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.833290 2 H s 18 0.833290 3 H s + 15 0.816515 2 H s 17 -0.816515 3 H s + 3 0.495369 1 O px 13 -0.185238 1 O d 1 + 7 -0.135671 1 O px + + Vector 10 Occ=0.000000D+00 E= 9.015018D-01 Symmetry=b2 + MO Center= -7.6D-18, -1.4D-17, -2.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037660 1 O py 4 0.960846 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.167111D-01 Symmetry=a1 + MO Center= 9.6D-17, -1.5D-17, -5.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.095280 1 O pz 5 -0.941529 1 O pz + 2 -0.182247 1 O s 15 0.105233 2 H s + 17 0.105233 3 H s 16 0.092006 2 H s + 18 0.092006 3 H s 14 0.040370 1 O d 2 + 12 -0.030240 1 O d 0 1 0.028857 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.131923D+00 Symmetry=b1 + MO Center= 1.3D-15, -5.0D-17, -2.1D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.744488 1 O px 3 -0.873837 1 O px + 16 0.586418 2 H s 18 -0.586418 3 H s + 15 0.323619 2 H s 17 -0.323619 3 H s + 13 -0.206600 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.329255D+00 Symmetry=a1 + MO Center= -1.3D-15, -2.4D-17, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.312478 1 O s 2 -1.632386 1 O s + 16 -0.598585 2 H s 18 -0.598585 3 H s + 9 -0.381278 1 O pz 14 -0.144667 1 O d 2 + 5 0.140829 1 O pz 1 0.082065 1 O s + 12 0.075135 1 O d 0 15 -0.074073 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.753589D+00 Symmetry=a2 + MO Center= -3.9D-17, 2.1D-16, -2.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.814061D+00 Symmetry=a1 + MO Center= -6.6D-17, 1.2D-16, -2.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.959706 1 O d 0 14 0.277437 1 O d 2 + 6 -0.098028 1 O s 9 0.058800 1 O pz + 2 0.056639 1 O s 15 0.047522 2 H s + 17 0.047522 3 H s + + Vector 16 Occ=0.000000D+00 E= 1.822838D+00 Symmetry=b2 + MO Center= 5.2D-17, 6.9D-17, -2.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999645 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 2.297757D+00 Symmetry=a1 + MO Center= -9.1D-13, -5.1D-17, -2.8D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.078920 1 O d 2 6 0.845123 1 O s + 15 -0.692306 2 H s 17 -0.692306 3 H s + 2 -0.453685 1 O s 9 -0.366969 1 O pz + 12 -0.315790 1 O d 0 5 0.056898 1 O pz + 16 0.035636 2 H s 18 0.035636 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.299517D+00 Symmetry=b1 + MO Center= 9.1D-13, -3.0D-17, -3.5D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.103391 1 O d 1 7 0.977538 1 O px + 15 0.768111 2 H s 17 -0.768111 3 H s + 3 -0.190737 1 O px 16 0.037797 2 H s + 18 -0.037797 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.51651190 + + moments of inertia (a.u.) + ------------------ + 1.230026522762 0.000000000000 0.000000000000 + 0.000000000000 7.919595596003 0.000000000000 + 0.000000000000 0.000000000000 6.689569073241 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.630237 2.632526 2.632526 -5.895290 + + 2 2 0 0 -2.046166 -4.341898 -4.341898 6.637630 + 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 -5.484438 -2.742219 -2.742219 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.246062 -4.410465 -4.410465 4.574868 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.423741 0.000000 0.000000 -0.002149 + 2 H -1.821761 0.000000 -1.252680 -0.081556 0.000000 0.001074 + 3 H 1.821761 0.000000 -1.252680 0.081556 0.000000 0.001074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -76.37442702 -5.0D-02 0.08156 0.03846 0.13208 0.24099 11.2 + + + Restricting large step in mode 1 eval= 1.2D-01 step=-8.2D-01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3880314663 -8.58D+01 1.29D-02 5.96D-02 11.5 + d= 0,ls=0.0,diis 2 -76.3917251322 -3.69D-03 6.28D-03 4.98D-02 11.6 + d= 0,ls=0.0,diis 3 -76.3958466262 -4.12D-03 1.42D-03 2.73D-03 11.7 + d= 0,ls=0.0,diis 4 -76.3960907494 -2.44D-04 1.19D-04 2.55D-05 11.8 + d= 0,ls=0.0,diis 5 -76.3960931301 -2.38D-06 1.41D-05 5.19D-08 11.8 + d= 0,ls=0.0,diis 6 -76.3960931377 -7.60D-09 1.44D-06 2.64D-10 11.9 + + + Total DFT energy = -76.396093137659 + One electron energy = -123.509861471643 + Coulomb energy = 47.132029904900 + Exchange-Corr. energy = -9.384070623336 + Nuclear repulsion energy = 9.365809052420 + + Numeric. integr. density = 9.999999281091 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.911147D+01 Symmetry=a1 + MO Center= 3.6D-19, -1.0D-22, -2.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995016 1 O s 2 0.027997 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.935663D-01 Symmetry=a1 + MO Center= -6.8D-17, 4.1D-17, -3.9D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468356 1 O s 6 0.466642 1 O s + 1 -0.214013 1 O s 15 0.141184 2 H s + 17 0.141184 3 H s 5 -0.106286 1 O pz + 9 -0.050532 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.612226D-01 Symmetry=b1 + MO Center= 3.3D-16, -8.4D-17, -4.0D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514160 1 O px 15 -0.250310 2 H s + 17 0.250310 3 H s 7 0.245145 1 O px + 16 -0.117542 2 H s 18 0.117542 3 H s + 13 0.033198 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.320684D-01 Symmetry=a1 + MO Center= 1.3D-16, -1.6D-17, -1.3D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.582518 1 O pz 9 0.427620 1 O pz + 6 0.297238 1 O s 2 0.151091 1 O s + 15 -0.119723 2 H s 17 -0.119723 3 H s + 16 -0.083053 2 H s 18 -0.083053 3 H s + 1 -0.068099 1 O s 12 -0.032118 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.857188D-01 Symmetry=b2 + MO Center= -4.5D-17, 7.9D-17, -2.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640950 1 O py 8 0.510163 1 O py + 11 -0.030560 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 7.384417D-02 Symmetry=a1 + MO Center= -9.3D-15, -4.8D-16, -7.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.194896 1 O s 16 -0.974406 2 H s + 18 -0.974406 3 H s 9 -0.369653 1 O pz + 5 -0.224004 1 O pz 2 0.170749 1 O s + 15 -0.116525 2 H s 17 -0.116525 3 H s + 1 -0.099103 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.639954D-01 Symmetry=b1 + MO Center= 8.2D-15, -3.4D-17, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.332200 2 H s 18 -1.332200 3 H s + 7 0.821734 1 O px 3 0.391624 1 O px + 15 0.068233 2 H s 17 -0.068233 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.901628D-01 Symmetry=a1 + MO Center= 1.1D-14, 5.6D-17, -7.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.865030 2 H s 17 0.865030 3 H s + 16 -0.490876 2 H s 18 -0.490876 3 H s + 9 0.235757 1 O pz 14 0.194880 1 O d 2 + 5 0.185603 1 O pz 2 -0.163452 1 O s + 12 -0.084029 1 O d 0 6 -0.061811 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.960673D-01 Symmetry=b1 + MO Center= -2.0D-14, -2.9D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.867882 2 H s 17 -0.867882 3 H s + 16 -0.518577 2 H s 18 0.518577 3 H s + 7 0.468086 1 O px 3 0.331799 1 O px + 13 -0.242122 1 O d 1 + + Vector 10 Occ=0.000000D+00 E= 8.964803D-01 Symmetry=b2 + MO Center= 2.3D-17, -5.5D-17, -2.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.036829 1 O py 4 0.961852 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.092676D-01 Symmetry=a1 + MO Center= 5.4D-15, 2.1D-17, -8.4D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.120808 1 O pz 5 -0.949125 1 O pz + 16 0.178968 2 H s 18 0.178968 3 H s + 2 -0.169176 1 O s 6 -0.113911 1 O s + 15 0.061495 2 H s 17 0.061495 3 H s + 1 0.030081 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.100343D+00 Symmetry=b1 + MO Center= -7.6D-16, -1.0D-17, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.841653 1 O px 3 -0.974382 1 O px + 16 0.962503 2 H s 18 -0.962503 3 H s + 15 0.095932 2 H s 17 -0.095932 3 H s + 13 -0.071118 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.371461D+00 Symmetry=a1 + MO Center= 2.3D-15, -4.7D-17, -4.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.600245 1 O s 2 -1.678320 1 O s + 16 -0.735525 2 H s 18 -0.735525 3 H s + 9 -0.464366 1 O pz 5 0.152862 1 O pz + 14 -0.136581 1 O d 2 1 0.076624 1 O s + 12 0.075842 1 O d 0 15 -0.064710 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.723001D+00 Symmetry=a2 + MO Center= -5.2D-18, 1.8D-16, -2.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 1.783169D+00 Symmetry=a1 + MO Center= -6.4D-17, 5.3D-16, -1.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.976333 1 O d 0 14 0.206125 1 O d 2 + 6 -0.175730 1 O s 9 0.090402 1 O pz + 2 0.081968 1 O s 15 0.073381 2 H s + 17 0.073381 3 H s 16 0.027893 2 H s + 18 0.027893 3 H s + + Vector 16 Occ=0.000000D+00 E= 1.799906D+00 Symmetry=b2 + MO Center= 2.8D-17, -1.8D-16, -2.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999465 1 O d -1 8 0.027660 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.412314D+00 Symmetry=a1 + MO Center= -1.4D-14, 4.7D-17, -2.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.271192 1 O s 14 1.166520 1 O d 2 + 15 -0.892609 2 H s 17 -0.892609 3 H s + 9 -0.542235 1 O pz 2 -0.473990 1 O s + 12 -0.252155 1 O d 0 16 -0.064614 2 H s + 18 -0.064614 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.547308D+00 Symmetry=b1 + MO Center= 1.6D-14, -1.9D-17, -3.0D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240631 1 O d 1 7 1.213653 1 O px + 15 1.013753 2 H s 17 -1.013753 3 H s + 16 0.118909 2 H s 18 -0.118909 3 H s + 3 -0.039622 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.52104300 + + moments of inertia (a.u.) + ------------------ + 1.205906235357 0.000000000000 0.000000000000 + 0.000000000000 6.152950293618 0.000000000000 + 0.000000000000 0.000000000000 4.947044058261 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.669828 2.631789 2.631789 -5.933407 + + 2 2 0 0 -2.556567 -3.732601 -3.732601 4.908634 + 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 -5.304214 -2.652107 -2.652107 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.997838 -4.298117 -4.298117 4.598395 + + Line search: + step= 1.00 grad=-4.2D-02 hess= 2.0D-02 energy= -76.396093 mode=accept + new step= 1.00 predicted energy= -76.396093 + + -------- + Step 6 + -------- + + + Geometry "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 0.00000000 -0.22711574 + 2 H 1.0000 -0.82902283 0.00000000 -0.66144899 + 3 H 1.0000 0.82902283 0.00000000 -0.66144899 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.3658090524 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -5.9334068188 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + + The DFT is already converged + + Total DFT energy = -76.396093137659 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.429187 0.000000 0.000000 -0.070094 + 2 H -1.566626 0.000000 -1.249957 0.008845 0.000000 0.035047 + 3 H 1.566626 0.000000 -1.249957 -0.008845 0.000000 0.035047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -76.39609314 -2.2D-02 0.07009 0.02892 0.12029 0.25514 12.1 + + + Restricting large step in mode 1 eval= 1.3D-01 step=-4.0D-01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3957077716 -8.52D+01 1.58D-02 5.08D-02 12.3 + d= 0,ls=0.0,diis 2 -76.4027046924 -7.00D-03 6.02D-03 2.78D-02 12.5 + d= 0,ls=0.0,diis 3 -76.4045558530 -1.85D-03 2.28D-03 7.21D-03 12.5 + d= 0,ls=0.0,diis 4 -76.4052279535 -6.72D-04 7.09D-05 3.85D-06 12.6 + d= 0,ls=0.0,diis 5 -76.4052283876 -4.34D-07 1.18D-05 1.21D-07 12.7 + d= 0,ls=0.0,diis 6 -76.4052284020 -1.44D-08 1.48D-06 1.09D-09 12.8 + + + Total DFT energy = -76.405228402040 + One electron energy = -122.413071836429 + Coulomb energy = 46.539383451874 + Exchange-Corr. energy = -9.321649170256 + Nuclear repulsion energy = 8.790109152770 + + Numeric. integr. density = 10.000000221077 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913630D+01 Symmetry=a1 + MO Center= -4.3D-19, -3.0D-22, -9.9D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995064 1 O s 2 0.027760 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.841759D-01 Symmetry=a1 + MO Center= -3.8D-17, -3.8D-18, -3.0D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.477836 1 O s 2 0.466948 1 O s + 1 -0.212484 1 O s 15 0.131942 2 H s + 17 0.131942 3 H s 5 -0.121426 1 O pz + 9 -0.065692 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.024619D-01 Symmetry=b1 + MO Center= 4.5D-16, -9.0D-17, -3.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513060 1 O px 7 0.275731 1 O px + 15 -0.234201 2 H s 17 0.234201 3 H s + 16 -0.150361 2 H s 18 0.150361 3 H s + 13 0.040927 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.711203D-01 Symmetry=a1 + MO Center= -8.8D-17, 1.7D-16, -4.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.546115 1 O pz 9 0.375570 1 O pz + 6 0.343752 1 O s 2 0.187343 1 O s + 15 -0.147476 2 H s 17 -0.147476 3 H s + 16 -0.111003 2 H s 18 -0.111003 3 H s + 1 -0.083049 1 O s 12 -0.033690 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.884038D-01 Symmetry=b2 + MO Center= -7.1D-17, 1.5D-15, -1.2D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645305 1 O py 8 0.505320 1 O py + 11 -0.033997 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 5.554663D-02 Symmetry=a1 + MO Center= 5.1D-15, -1.3D-16, -8.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.032204 1 O s 16 -0.907049 2 H s + 18 -0.907049 3 H s 9 -0.468789 1 O pz + 5 -0.298232 1 O pz 2 0.152231 1 O s + 15 -0.105572 2 H s 17 -0.105572 3 H s + 1 -0.088183 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.362692D-01 Symmetry=b1 + MO Center= -5.3D-15, -2.2D-17, -7.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.208189 2 H s 18 -1.208189 3 H s + 7 0.738237 1 O px 3 0.424364 1 O px + 15 0.119982 2 H s 17 -0.119982 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.553029D-01 Symmetry=b1 + MO Center= 1.9D-14, -2.6D-17, -4.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.835764 2 H s 17 -0.835764 3 H s + 16 -0.747745 2 H s 18 0.747745 3 H s + 7 0.306375 1 O px 13 -0.194410 1 O d 1 + 3 0.189608 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.322299D-01 Symmetry=a1 + MO Center= -2.1D-14, -3.4D-16, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.760888 2 H s 17 0.760888 3 H s + 5 0.618603 1 O pz 16 -0.614152 2 H s + 18 -0.614152 3 H s 6 0.290971 1 O s + 9 -0.291215 1 O pz 2 -0.207848 1 O s + 14 0.155258 1 O d 2 1 0.039441 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.916236D-01 Symmetry=b2 + MO Center= 2.2D-17, -1.4D-15, -1.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038990 1 O py 4 0.958954 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.388514D-01 Symmetry=a1 + MO Center= -6.3D-16, -7.5D-16, 1.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.118565 1 O pz 5 -0.731531 1 O pz + 2 -0.476021 1 O s 15 0.440979 2 H s + 17 0.440979 3 H s 6 0.208417 1 O s + 14 0.115718 1 O d 2 16 -0.088197 2 H s + 18 -0.088197 3 H s 1 0.066845 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.058836D+00 Symmetry=b1 + MO Center= 1.8D-15, 9.2D-18, -8.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.604655 1 O px 3 -0.978541 1 O px + 16 0.845519 2 H s 18 -0.845519 3 H s + 13 -0.038144 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.381118D+00 Symmetry=a1 + MO Center= -2.2D-15, -1.1D-16, -4.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.412968 1 O s 2 -1.563409 1 O s + 9 -0.730326 1 O pz 16 -0.590130 2 H s + 18 -0.590130 3 H s 14 -0.276753 1 O d 2 + 15 -0.251051 2 H s 17 -0.251051 3 H s + 5 0.225440 1 O pz 1 0.063316 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.734610D+00 Symmetry=a1 + MO Center= -1.4D-16, -2.6D-16, -5.0D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.980953 1 O d 0 6 -0.223198 1 O s + 14 -0.162703 1 O d 2 9 0.140351 1 O pz + 2 0.120283 1 O s 15 0.076014 2 H s + 17 0.076014 3 H s 16 0.042080 2 H s + 18 0.042080 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.755033D+00 Symmetry=a2 + MO Center= -5.1D-17, 1.2D-16, -9.9D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.784325D+00 Symmetry=b2 + MO Center= 1.0D-16, 1.3D-15, -7.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999282 1 O d -1 8 0.034601 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.249510D+00 Symmetry=a1 + MO Center= -5.1D-15, 6.5D-17, -2.2D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242786 1 O s 14 1.043261 1 O d 2 + 15 -0.764497 2 H s 17 -0.764497 3 H s + 9 -0.692130 1 O pz 2 -0.584130 1 O s + 12 0.201655 1 O d 0 16 -0.099352 2 H s + 18 -0.099352 3 H s 5 0.084025 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.519257D+00 Symmetry=b1 + MO Center= 7.1D-15, 6.4D-18, -1.7D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.235569 1 O d 1 15 0.858773 2 H s + 17 -0.858773 3 H s 7 0.766836 1 O px + 16 -0.077007 2 H s 18 0.077007 3 H s + 3 -0.068141 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.31902266 + + moments of inertia (a.u.) + ------------------ + 2.513380641720 0.000000000000 0.000000000000 + 0.000000000000 6.907488595293 0.000000000000 + 0.000000000000 0.000000000000 4.394107953573 + + 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 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.832610 1.700684 1.700684 -4.233977 + + 2 2 0 0 -3.173181 -3.766586 -3.766586 4.359991 + 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 -5.401027 -2.700514 -2.700514 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -3.710698 -3.874933 -3.874933 4.039167 + + Line search: + step= 1.00 grad=-2.4D-02 hess= 1.5D-02 energy= -76.405228 mode=downhill + new step= 0.81 predicted energy= -76.405770 + + -------- + Step 7 + -------- + + + Geometry "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 0.00000000 -0.12321945 + 2 H 1.0000 -0.79044503 0.00000000 -0.71339713 + 3 H 1.0000 0.79044503 0.00000000 -0.71339713 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.9177414368 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -4.5590582595 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4058392086 -8.53D+01 3.04D-03 1.85D-03 13.1 + d= 0,ls=0.0,diis 2 -76.4060980235 -2.59D-04 1.13D-03 1.09D-03 13.1 + d= 0,ls=0.0,diis 3 -76.4061752296 -7.72D-05 4.10D-04 2.24D-04 13.3 + d= 0,ls=0.0,diis 4 -76.4061960965 -2.09D-05 1.06D-05 1.93D-08 13.3 + d= 0,ls=0.0,diis 5 -76.4061961009 -4.38D-09 1.35D-06 1.15D-09 13.4 + + + Total DFT energy = -76.406196100860 + One electron energy = -122.658420147500 + Coulomb energy = 46.670393662346 + Exchange-Corr. energy = -9.335911052518 + Nuclear repulsion energy = 8.917741436812 + + Numeric. integr. density = 10.000001526547 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913129D+01 Symmetry=a1 + MO Center= -3.5D-19, -2.6D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995055 1 O s 2 0.027817 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.870145D-01 Symmetry=a1 + MO Center= 1.5D-18, -1.4D-16, -3.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.474793 1 O s 2 0.467000 1 O s + 1 -0.212616 1 O s 15 0.134402 2 H s + 17 0.134402 3 H s 5 -0.120298 1 O pz + 9 -0.062991 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.144435D-01 Symmetry=b1 + MO Center= -5.5D-17, -8.8D-17, -3.5D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.512993 1 O px 7 0.270156 1 O px + 15 -0.237395 2 H s 17 0.237395 3 H s + 16 -0.142755 2 H s 18 0.142755 3 H s + 13 0.040091 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.639040D-01 Symmetry=a1 + MO Center= 1.1D-16, -3.5D-16, -5.4D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.553176 1 O pz 9 0.384912 1 O pz + 6 0.338201 1 O s 2 0.181977 1 O s + 15 -0.142638 2 H s 17 -0.142638 3 H s + 16 -0.105579 2 H s 18 -0.105579 3 H s + 1 -0.080915 1 O s 12 -0.033717 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.880077D-01 Symmetry=b2 + MO Center= -2.1D-16, -6.3D-16, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644362 1 O py 8 0.506349 1 O py + 11 -0.033837 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.032227D-02 Symmetry=a1 + MO Center= -7.4D-15, -6.3D-17, -8.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.067997 1 O s 16 -0.924019 2 H s + 18 -0.924019 3 H s 9 -0.453187 1 O pz + 5 -0.283983 1 O pz 2 0.155558 1 O s + 15 -0.105898 2 H s 17 -0.105898 3 H s + 1 -0.090281 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.432353D-01 Symmetry=b1 + MO Center= 6.9D-15, -1.9D-17, -7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.236079 2 H s 18 -1.236079 3 H s + 7 0.756458 1 O px 3 0.418658 1 O px + 15 0.108835 2 H s 17 -0.108835 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.758952D-01 Symmetry=b1 + MO Center= 2.3D-14, -3.0D-17, -4.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841299 2 H s 17 -0.841299 3 H s + 16 -0.692885 2 H s 18 0.692885 3 H s + 7 0.356687 1 O px 3 0.206707 1 O px + 13 -0.200243 1 O d 1 + + Vector 9 Occ=0.000000D+00 E= 8.343694D-01 Symmetry=a1 + MO Center= -2.5D-14, 5.9D-16, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792991 2 H s 17 0.792991 3 H s + 16 -0.597671 2 H s 18 -0.597671 3 H s + 5 0.559036 1 O pz 6 0.236929 1 O s + 2 -0.211758 1 O s 9 -0.198015 1 O pz + 14 0.170891 1 O d 2 1 0.043781 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.925549D-01 Symmetry=b2 + MO Center= 2.3D-17, 1.8D-16, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038520 1 O py 4 0.959584 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.296927D-01 Symmetry=a1 + MO Center= -8.8D-16, -4.2D-16, 8.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.146042 1 O pz 5 -0.782233 1 O pz + 2 -0.405751 1 O s 15 0.388151 2 H s + 17 0.388151 3 H s 6 0.106912 1 O s + 14 0.104072 1 O d 2 1 0.061053 1 O s + 12 -0.034143 1 O d 0 16 -0.032028 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.066095D+00 Symmetry=b1 + MO Center= 1.4D-15, 6.4D-18, -1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.641479 1 O px 3 -0.981443 1 O px + 16 0.873091 2 H s 18 -0.873091 3 H s + 13 -0.038362 1 O d 1 + + Vector 13 Occ=0.000000D+00 E= 1.376219D+00 Symmetry=a1 + MO Center= 5.5D-16, 5.1D-17, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.462544 1 O s 2 -1.591664 1 O s + 9 -0.676635 1 O pz 16 -0.624553 2 H s + 18 -0.624553 3 H s 14 -0.252366 1 O d 2 + 5 0.209424 1 O pz 15 -0.209800 2 H s + 17 -0.209800 3 H s 1 0.066258 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.742886D+00 Symmetry=a1 + MO Center= -1.2D-16, -1.2D-15, -7.4D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.990861 1 O d 0 6 -0.239811 1 O s + 9 0.142078 1 O pz 2 0.125921 1 O s + 15 0.084705 2 H s 17 0.084705 3 H s + 14 -0.082672 1 O d 2 16 0.043894 2 H s + 18 0.043894 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.748924D+00 Symmetry=a2 + MO Center= 5.0D-16, 1.3D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.786689D+00 Symmetry=b2 + MO Center= -3.1D-16, 2.0D-15, -1.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999301 1 O d -1 8 0.033657 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.269354D+00 Symmetry=a1 + MO Center= -4.7D-15, 2.8D-17, -2.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.259407 1 O s 14 1.074823 1 O d 2 + 15 -0.782687 2 H s 17 -0.782687 3 H s + 9 -0.669659 1 O pz 2 -0.568657 1 O s + 12 0.112942 1 O d 0 16 -0.099965 2 H s + 18 -0.099965 3 H s 5 0.065923 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.549947D+00 Symmetry=b1 + MO Center= 6.5D-15, 4.2D-18, -1.9D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.248830 1 O d 1 15 0.897663 2 H s + 17 -0.897663 3 H s 7 0.847281 1 O px + 3 -0.060833 1 O px 16 -0.048706 2 H s + 18 0.048706 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35766679 + + moments of inertia (a.u.) + ------------------ + 2.226552500849 0.000000000000 0.000000000000 + 0.000000000000 6.723896815915 0.000000000000 + 0.000000000000 0.000000000000 4.497344315066 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.806570 1.876244 1.876244 -4.559058 + + 2 2 0 0 -3.050404 -3.756415 -3.756415 4.462426 + 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 -5.378588 -2.689294 -2.689294 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.756536 -3.912588 -3.912588 4.068639 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.232851 0.000000 0.000000 0.012165 + 2 H -1.493725 0.000000 -1.348125 -0.017110 0.000000 -0.006082 + 3 H 1.493725 0.000000 -1.348125 0.017110 0.000000 -0.006082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -76.40619610 -1.0D-02 0.01711 0.00947 0.08721 0.19634 13.6 + + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4068276166 -8.55D+01 1.58D-03 1.66D-03 13.9 + d= 0,ls=0.0,diis 2 -76.4069521174 -1.25D-04 9.40D-04 7.07D-04 14.0 + d= 0,ls=0.0,diis 3 -76.4069985046 -4.64D-05 3.58D-04 1.86D-04 14.1 + d= 0,ls=0.0,diis 4 -76.4070152151 -1.67D-05 2.68D-05 1.39D-06 14.1 + d= 0,ls=0.0,diis 5 -76.4070153438 -1.29D-07 8.60D-07 1.27D-10 14.2 + + + Total DFT energy = -76.407015343777 + One electron energy = -122.919509279019 + Coulomb energy = 46.793168276475 + Exchange-Corr. energy = -9.350571844205 + Nuclear repulsion energy = 9.069897502971 + + Numeric. integr. density = 10.000001069616 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913022D+01 Symmetry=a1 + MO Center= -7.7D-19, -2.6D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995050 1 O s 2 0.027888 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.962120D-01 Symmetry=a1 + MO Center= -7.7D-17, 1.5D-16, -3.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.467893 1 O s 2 0.465190 1 O s + 1 -0.211753 1 O s 15 0.138705 2 H s + 17 0.138705 3 H s 5 -0.127020 1 O pz + 9 -0.064034 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.153948D-01 Symmetry=b1 + MO Center= 4.6D-16, -8.9D-17, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516879 1 O px 7 0.270300 1 O px + 15 -0.237284 2 H s 17 0.237284 3 H s + 16 -0.142696 2 H s 18 0.142696 3 H s + 13 0.041319 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.711238D-01 Symmetry=a1 + MO Center= 4.2D-17, 4.0D-32, -4.0D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550849 1 O pz 9 0.379420 1 O pz + 6 0.346730 1 O s 2 0.187658 1 O s + 15 -0.143836 2 H s 17 -0.143836 3 H s + 16 -0.101735 2 H s 18 -0.101735 3 H s + 1 -0.083427 1 O s 12 -0.035269 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901754D-01 Symmetry=b2 + MO Center= -5.4D-17, -3.7D-15, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644314 1 O py 8 0.506334 1 O py + 11 -0.035437 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.464202D-02 Symmetry=a1 + MO Center= -1.4D-14, 7.7D-16, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.090772 1 O s 16 -0.936681 2 H s + 18 -0.936681 3 H s 9 -0.461306 1 O pz + 5 -0.281845 1 O pz 2 0.152211 1 O s + 15 -0.097057 2 H s 17 -0.097057 3 H s + 1 -0.089486 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.480536D-01 Symmetry=b1 + MO Center= 1.4D-14, -1.9D-17, -8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273971 2 H s 18 -1.273971 3 H s + 7 0.757656 1 O px 3 0.414123 1 O px + 15 0.108006 2 H s 17 -0.108006 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.715266D-01 Symmetry=b1 + MO Center= 1.0D-14, -3.4D-17, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839949 2 H s 17 -0.839949 3 H s + 16 -0.661404 2 H s 18 0.661404 3 H s + 7 0.423072 1 O px 13 -0.195672 1 O d 1 + 3 0.172889 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.601726D-01 Symmetry=a1 + MO Center= -1.1D-14, 1.1D-16, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.728673 2 H s 17 0.728673 3 H s + 5 0.685938 1 O pz 16 -0.573277 2 H s + 18 -0.573277 3 H s 9 -0.355578 1 O pz + 6 0.220187 1 O s 2 -0.175993 1 O s + 14 0.159724 1 O d 2 1 0.036818 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.916779D-01 Symmetry=b2 + MO Center= 2.2D-17, -4.5D-17, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038479 1 O py 4 0.959613 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.355223D-01 Symmetry=a1 + MO Center= -9.4D-16, 2.8D-17, 1.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.121439 1 O pz 5 -0.677411 1 O pz + 15 0.509277 2 H s 17 0.509277 3 H s + 2 -0.458999 1 O s 6 0.132912 1 O s + 14 0.130896 1 O d 2 16 -0.105231 2 H s + 18 -0.105231 3 H s 1 0.070188 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.066138D+00 Symmetry=b1 + MO Center= 9.1D-16, 1.5D-17, -1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.626064 1 O px 3 -0.988779 1 O px + 16 0.921871 2 H s 18 -0.921871 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.384089D+00 Symmetry=a1 + MO Center= -2.8D-16, 4.1D-15, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.499254 1 O s 2 -1.584915 1 O s + 9 -0.718226 1 O pz 16 -0.632807 2 H s + 18 -0.632807 3 H s 14 -0.266650 1 O d 2 + 15 -0.232973 2 H s 17 -0.232973 3 H s + 5 0.210045 1 O pz 1 0.063430 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.730440D+00 Symmetry=a1 + MO Center= -1.8D-16, 2.0D-15, -6.6D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.983947 1 O d 0 6 -0.248823 1 O s + 9 0.148482 1 O pz 14 -0.139018 1 O d 2 + 2 0.128110 1 O s 15 0.083493 2 H s + 17 0.083493 3 H s 16 0.048181 2 H s + 18 0.048181 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.747618D+00 Symmetry=a2 + MO Center= -1.0D-16, 1.2D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780735D+00 Symmetry=b2 + MO Center= 1.3D-16, -3.4D-15, -9.1D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999235 1 O d -1 8 0.035120 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.285888D+00 Symmetry=a1 + MO Center= -4.8D-15, 4.4D-17, -2.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.348000 1 O s 14 1.065392 1 O d 2 + 15 -0.819600 2 H s 17 -0.819600 3 H s + 9 -0.728092 1 O pz 2 -0.583083 1 O s + 12 0.179855 1 O d 0 16 -0.121234 2 H s + 18 -0.121234 3 H s 5 0.058568 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.574204D+00 Symmetry=b1 + MO Center= 6.5D-15, 5.3D-18, -1.7D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.269955 1 O d 1 15 0.919151 2 H s + 17 -0.919151 3 H s 7 0.836445 1 O px + 16 -0.052322 2 H s 18 0.052322 3 H s + 3 -0.038816 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.34633757 + + moments of inertia (a.u.) + ------------------ + 2.308841363777 0.000000000000 0.000000000000 + 0.000000000000 6.490858319460 0.000000000000 + 0.000000000000 0.000000000000 4.182016955683 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.823678 1.820038 1.820038 -4.463755 + + 2 2 0 0 -3.171300 -3.660423 -3.660423 4.149547 + 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 -5.356041 -2.678021 -2.678021 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.693457 -3.874829 -3.874829 4.056200 + + Line search: + step= 1.00 grad=-1.6D-03 hess= 7.6D-04 energy= -76.407015 mode=accept + new step= 1.00 predicted energy= -76.407015 + + -------- + Step 8 + -------- + + + Geometry "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 0.00000000 -0.11601483 + 2 H 1.0000 -0.76223081 0.00000000 -0.71699945 + 3 H 1.0000 0.76223081 0.00000000 -0.71699945 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0698975030 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -4.4637548671 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + + The DFT is already converged + + Total DFT energy = -76.407015343777 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.219236 0.000000 0.000000 0.002884 + 2 H -1.440407 0.000000 -1.354932 -0.001014 0.000000 -0.001442 + 3 H 1.440407 0.000000 -1.354932 0.001014 0.000000 -0.001442 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.04 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -76.40701534 -8.2D-04 0.00288 0.00127 0.02574 0.05332 14.4 + + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4070147390 -8.55D+01 4.83D-04 4.75D-05 14.6 + d= 0,ls=0.0,diis 2 -76.4070205062 -5.77D-06 1.84D-04 3.34D-05 14.7 + d= 0,ls=0.0,diis 3 -76.4070230868 -2.58D-06 5.71D-05 4.18D-06 14.8 + d= 0,ls=0.0,diis 4 -76.4070234752 -3.88D-07 1.56D-06 3.02D-09 14.9 + + + Total DFT energy = -76.407023475246 + One electron energy = -122.963778247868 + Coulomb energy = 46.816274337827 + Exchange-Corr. energy = -9.353147018475 + Nuclear repulsion energy = 9.093627453271 + + Numeric. integr. density = 10.000001230783 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912945D+01 Symmetry=a1 + MO Center= -3.2D-19, -2.5D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995048 1 O s 2 0.027898 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.968928D-01 Symmetry=a1 + MO Center= 1.0D-16, 4.6D-17, -3.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.465192 1 O s 6 0.467229 1 O s + 1 -0.211768 1 O s 15 0.139169 2 H s + 17 0.139169 3 H s 5 -0.126978 1 O pz + 9 -0.063620 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.173058D-01 Symmetry=b1 + MO Center= -1.4D-16, -9.2D-17, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516987 1 O px 7 0.269402 1 O px + 15 -0.237774 2 H s 17 0.237774 3 H s + 16 -0.141533 2 H s 18 0.141533 3 H s + 13 0.041209 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.702142D-01 Symmetry=a1 + MO Center= -8.8D-17, 3.5D-17, -4.1D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551862 1 O pz 9 0.380702 1 O pz + 6 0.345988 1 O s 2 0.186937 1 O s + 15 -0.143134 2 H s 17 -0.143134 3 H s + 16 -0.100824 2 H s 18 -0.100824 3 H s + 1 -0.083139 1 O s 12 -0.035310 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901918D-01 Symmetry=b2 + MO Center= -7.5D-17, -6.8D-17, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644186 1 O py 8 0.506472 1 O py + 11 -0.035442 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.547618D-02 Symmetry=a1 + MO Center= -1.7D-14, -3.5D-17, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.096766 1 O s 16 -0.939585 2 H s + 18 -0.939585 3 H s 9 -0.459061 1 O pz + 5 -0.279647 1 O pz 2 0.152607 1 O s + 15 -0.096851 2 H s 17 -0.096851 3 H s + 1 -0.089769 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.491492D-01 Symmetry=b1 + MO Center= 1.7D-14, -1.7D-17, -8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.279025 2 H s 18 -1.279025 3 H s + 7 0.760340 1 O px 3 0.413091 1 O px + 15 0.106308 2 H s 17 -0.106308 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.746862D-01 Symmetry=b1 + MO Center= 1.5D-14, -3.5D-17, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840768 2 H s 17 -0.840768 3 H s + 16 -0.651079 2 H s 18 0.651079 3 H s + 7 0.433848 1 O px 13 -0.196513 1 O d 1 + 3 0.174003 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.613430D-01 Symmetry=a1 + MO Center= -1.6D-14, -2.4D-16, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.732656 2 H s 17 0.732656 3 H s + 5 0.680787 1 O pz 16 -0.570358 2 H s + 18 -0.570358 3 H s 9 -0.345665 1 O pz + 6 0.211434 1 O s 2 -0.176094 1 O s + 14 0.162105 1 O d 2 1 0.037348 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.917871D-01 Symmetry=b2 + MO Center= 2.2D-17, 1.3D-16, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038416 1 O py 4 0.959698 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.340931D-01 Symmetry=a1 + MO Center= -6.8D-16, -2.2D-16, 1.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.125963 1 O pz 5 -0.683239 1 O pz + 15 0.504819 2 H s 17 0.504819 3 H s + 2 -0.449554 1 O s 14 0.129949 1 O d 2 + 6 0.117090 1 O s 16 -0.098323 2 H s + 18 -0.098323 3 H s 1 0.069577 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.067250D+00 Symmetry=b1 + MO Center= 4.5D-16, -4.9D-32, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.630831 1 O px 3 -0.989584 1 O px + 16 0.927445 2 H s 18 -0.927445 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.383583D+00 Symmetry=a1 + MO Center= -5.1D-16, -2.1D-17, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.507679 1 O s 2 -1.589189 1 O s + 9 -0.710960 1 O pz 16 -0.638356 2 H s + 18 -0.638356 3 H s 14 -0.263009 1 O d 2 + 15 -0.227006 2 H s 17 -0.227006 3 H s + 5 0.207938 1 O pz 1 0.063838 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.731422D+00 Symmetry=a1 + MO Center= -1.3D-16, 3.8D-16, -6.9D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.985386 1 O d 0 6 -0.251919 1 O s + 9 0.148998 1 O pz 2 0.129080 1 O s + 14 -0.128187 1 O d 2 15 0.084963 2 H s + 17 0.084963 3 H s 16 0.048619 2 H s + 18 0.048619 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.746614D+00 Symmetry=a2 + MO Center= -2.8D-17, 1.4D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780950D+00 Symmetry=b2 + MO Center= 8.1D-17, -4.0D-17, -9.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999237 1 O d -1 8 0.034995 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.289120D+00 Symmetry=a1 + MO Center= -4.7D-15, 2.7D-17, -2.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.352512 1 O s 14 1.070254 1 O d 2 + 15 -0.823245 2 H s 17 -0.823245 3 H s + 9 -0.725697 1 O pz 2 -0.580523 1 O s + 12 0.167819 1 O d 0 16 -0.121878 2 H s + 18 -0.121878 3 H s 5 0.055482 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.579658D+00 Symmetry=b1 + MO Center= 6.4D-15, 5.3D-18, -1.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.272681 1 O d 1 15 0.925971 2 H s + 17 -0.925971 3 H s 7 0.848919 1 O px + 16 -0.047755 2 H s 18 0.047755 3 H s + 3 -0.036751 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35178968 + + moments of inertia (a.u.) + ------------------ + 2.269054067695 0.000000000000 0.000000000000 + 0.000000000000 6.458639213255 0.000000000000 + 0.000000000000 0.000000000000 4.189585145560 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.820060 1.844780 1.844780 -4.509619 + + 2 2 0 0 -3.156217 -3.656637 -3.656637 4.157056 + 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 -5.352064 -2.676032 -2.676032 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.698852 -3.880322 -3.880322 4.061793 + + Line search: + step= 1.00 grad=-2.6D-05 hess= 1.8D-05 energy= -76.407023 mode=downhill + new step= 0.73 predicted energy= -76.407025 + + -------- + Step 9 + -------- + + + Geometry "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 0.00000000 -0.11855061 + 2 H 1.0000 -0.76273501 0.00000000 -0.71573156 + 3 H 1.0000 0.76273501 0.00000000 -0.71573156 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0872584640 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -4.4972984379 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4070241152 -8.55D+01 1.30D-04 3.43D-06 15.2 + d= 0,ls=0.0,diis 2 -76.4070245291 -4.14D-07 4.96D-05 2.42D-06 15.3 + d= 0,ls=0.0,diis 3 -76.4070247167 -1.88D-07 1.53D-05 3.01D-07 15.4 + d= 0,ls=0.0,diis 4 -76.4070247447 -2.80D-08 4.18D-07 2.25D-10 15.5 + + + Total DFT energy = -76.407024744662 + One electron energy = -122.951884214872 + Coulomb energy = 46.810055092180 + Exchange-Corr. energy = -9.352454086015 + Nuclear repulsion energy = 9.087258464046 + + Numeric. integr. density = 10.000001189559 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912965D+01 Symmetry=a1 + MO Center= -9.7D-20, -2.6D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995049 1 O s 2 0.027895 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.967088D-01 Symmetry=a1 + MO Center= -3.2D-16, 4.6D-17, -3.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.465191 1 O s 6 0.467407 1 O s + 1 -0.211763 1 O s 15 0.139045 2 H s + 17 0.139045 3 H s 5 -0.126989 1 O pz + 9 -0.063730 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.167910D-01 Symmetry=b1 + MO Center= 4.0D-16, -9.0D-17, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516957 1 O px 7 0.269644 1 O px + 15 -0.237642 2 H s 17 0.237642 3 H s + 16 -0.141845 2 H s 18 0.141845 3 H s + 13 0.041239 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.704593D-01 Symmetry=a1 + MO Center= -6.7D-17, -6.7D-17, -4.1D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551591 1 O pz 9 0.380358 1 O pz + 6 0.346188 1 O s 2 0.187131 1 O s + 15 -0.143323 2 H s 17 -0.143323 3 H s + 16 -0.101067 2 H s 18 -0.101067 3 H s + 1 -0.083217 1 O s 12 -0.035299 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901864D-01 Symmetry=b2 + MO Center= -3.4D-17, -1.3D-16, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644220 1 O py 8 0.506435 1 O py + 11 -0.035440 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.525387D-02 Symmetry=a1 + MO Center= -7.9D-15, -4.2D-17, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.095160 1 O s 16 -0.938808 2 H s + 18 -0.938808 3 H s 9 -0.459667 1 O pz + 5 -0.280235 1 O pz 2 0.152501 1 O s + 15 -0.096905 2 H s 17 -0.096905 3 H s + 1 -0.089693 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.488572D-01 Symmetry=b1 + MO Center= 7.0D-15, -1.9D-17, -8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277671 2 H s 18 -1.277671 3 H s + 7 0.759622 1 O px 3 0.413369 1 O px + 15 0.106763 2 H s 17 -0.106763 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.738313D-01 Symmetry=b1 + MO Center= 1.4D-14, -3.3D-17, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840546 2 H s 17 -0.840546 3 H s + 16 -0.653858 2 H s 18 0.653858 3 H s + 7 0.430948 1 O px 13 -0.196283 1 O d 1 + 3 0.173703 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.610365D-01 Symmetry=a1 + MO Center= -1.5D-14, 1.4D-16, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.731539 2 H s 17 0.731539 3 H s + 5 0.682251 1 O pz 16 -0.571141 2 H s + 18 -0.571141 3 H s 9 -0.348446 1 O pz + 6 0.213804 1 O s 2 -0.176040 1 O s + 14 0.161457 1 O d 2 1 0.037200 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.917586D-01 Symmetry=b2 + MO Center= 2.2D-17, 5.4D-17, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038433 1 O py 4 0.959675 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.344784D-01 Symmetry=a1 + MO Center= -8.6D-16, -1.8D-15, 1.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124729 1 O pz 5 -0.681605 1 O pz + 15 0.506102 2 H s 17 0.506102 3 H s + 2 -0.452110 1 O s 14 0.130228 1 O d 2 + 6 0.121350 1 O s 16 -0.100235 2 H s + 18 -0.100235 3 H s 1 0.069746 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.066951D+00 Symmetry=b1 + MO Center= 5.5D-16, 1.3D-17, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.629548 1 O px 3 -0.989368 1 O px + 16 0.925949 2 H s 18 -0.925949 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.383717D+00 Symmetry=a1 + MO Center= -2.2D-16, -1.3D-17, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.505428 1 O s 2 -1.588044 1 O s + 9 -0.712916 1 O pz 16 -0.636868 2 H s + 18 -0.636868 3 H s 14 -0.263998 1 O d 2 + 15 -0.228612 2 H s 17 -0.228612 3 H s + 5 0.208502 1 O pz 1 0.063728 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.731156D+00 Symmetry=a1 + MO Center= -2.1D-16, 3.1D-15, -6.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.985010 1 O d 0 6 -0.251119 1 O s + 9 0.148876 1 O pz 14 -0.131092 1 O d 2 + 2 0.128838 1 O s 15 0.084578 2 H s + 17 0.084578 3 H s 16 0.048507 2 H s + 18 0.048507 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.746884D+00 Symmetry=a2 + MO Center= -9.8D-17, 1.2D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780892D+00 Symmetry=b2 + MO Center= 1.1D-16, -1.3D-15, -9.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999237 1 O d -1 8 0.035029 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.288244D+00 Symmetry=a1 + MO Center= -4.6D-15, 3.5D-17, -2.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.351311 1 O s 14 1.068954 1 O d 2 + 15 -0.822259 2 H s 17 -0.822259 3 H s + 9 -0.726348 1 O pz 2 -0.581220 1 O s + 12 0.171058 1 O d 0 16 -0.121712 2 H s + 18 -0.121712 3 H s 5 0.056311 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.578207D+00 Symmetry=b1 + MO Center= 6.6D-15, 5.5D-18, -1.8D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.271956 1 O d 1 15 0.924141 2 H s + 17 -0.924141 3 H s 7 0.845555 1 O px + 16 -0.048994 2 H s 18 0.048994 3 H s + 3 -0.037307 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35032507 + + moments of inertia (a.u.) + ------------------ + 2.279708184079 0.000000000000 0.000000000000 + 0.000000000000 6.467259609955 0.000000000000 + 0.000000000000 0.000000000000 4.187551425875 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.821043 1.838128 1.838128 -4.497298 + + 2 2 0 0 -3.160266 -3.657652 -3.657652 4.155038 + 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 -5.353133 -2.676567 -2.676567 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.697390 -3.878805 -3.878805 4.060219 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.224028 0.000000 0.000000 0.000016 + 2 H -1.441360 0.000000 -1.352537 -0.000058 0.000000 -0.000008 + 3 H 1.441360 0.000000 -1.352537 0.000058 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -76.40702474 -9.4D-06 0.00006 0.00003 0.00201 0.00479 15.6 + ok ok + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562560 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4070247531 -8.55D+01 6.14D-06 2.78D-08 15.8 + d= 0,ls=0.0,diis 2 -76.4070247559 -2.75D-09 2.87D-06 4.98D-09 15.9 + + + Total DFT energy = -76.407024755881 + One electron energy = -122.952797815777 + Coulomb energy = 46.810566871197 + Exchange-Corr. energy = -9.352516894490 + Nuclear repulsion energy = 9.087723083190 + + Numeric. integr. density = 10.000001184182 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912963D+01 Symmetry=a1 + MO Center= -1.3D-19, -2.6D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995049 1 O s 2 0.027896 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.967367D-01 Symmetry=a1 + MO Center= -9.4D-17, 5.5D-18, -3.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.465181 1 O s 6 0.467382 1 O s + 1 -0.211759 1 O s 15 0.139060 2 H s + 17 0.139060 3 H s 5 -0.127018 1 O pz + 9 -0.063737 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.167758D-01 Symmetry=b1 + MO Center= 2.0D-16, -9.1D-17, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516969 1 O px 7 0.269651 1 O px + 15 -0.237639 2 H s 17 0.237639 3 H s + 16 -0.141857 2 H s 18 0.141857 3 H s + 13 0.041245 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.704891D-01 Symmetry=a1 + MO Center= 1.9D-16, 4.3D-17, -4.1D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551570 1 O pz 9 0.380327 1 O pz + 6 0.346234 1 O s 2 0.187160 1 O s + 15 -0.143333 2 H s 17 -0.143333 3 H s + 16 -0.101061 2 H s 18 -0.101061 3 H s + 1 -0.083230 1 O s 12 -0.035305 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901885D-01 Symmetry=b2 + MO Center= -9.1D-17, 3.2D-15, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644218 1 O py 8 0.506437 1 O py + 11 -0.035447 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.526581D-02 Symmetry=a1 + MO Center= -1.7D-15, -1.9D-15, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.095212 1 O s 16 -0.938838 2 H s + 18 -0.938838 3 H s 9 -0.459718 1 O pz + 5 -0.280242 1 O pz 2 0.152482 1 O s + 15 -0.096870 2 H s 17 -0.096870 3 H s + 1 -0.089688 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.488713D-01 Symmetry=b1 + MO Center= 9.7D-16, -1.8D-17, -8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277800 2 H s 18 -1.277800 3 H s + 7 0.759612 1 O px 3 0.413357 1 O px + 15 0.106769 2 H s 17 -0.106769 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.737925D-01 Symmetry=b1 + MO Center= 1.1D-14, -3.2D-17, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840534 2 H s 17 -0.840534 3 H s + 16 -0.653797 2 H s 18 0.653797 3 H s + 7 0.431139 1 O px 13 -0.196255 1 O d 1 + 3 0.173560 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.611327D-01 Symmetry=a1 + MO Center= -1.3D-14, -8.0D-16, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.731126 2 H s 17 0.731126 3 H s + 5 0.682887 1 O pz 16 -0.571031 2 H s + 18 -0.571031 3 H s 9 -0.349344 1 O pz + 6 0.213786 1 O s 2 -0.175806 1 O s + 14 0.161365 1 O d 2 1 0.037153 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.917597D-01 Symmetry=b2 + MO Center= 2.2D-17, 3.8D-17, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038432 1 O py 4 0.959677 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.345253D-01 Symmetry=a1 + MO Center= -1.1D-15, -5.2D-16, 1.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124501 1 O pz 5 -0.680983 1 O pz + 15 0.506732 2 H s 17 0.506732 3 H s + 2 -0.452418 1 O s 14 0.130370 1 O d 2 + 6 0.121588 1 O s 16 -0.100663 2 H s + 18 -0.100663 3 H s 1 0.069792 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.066952D+00 Symmetry=b1 + MO Center= 1.1D-15, 1.3D-17, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.629442 1 O px 3 -0.989391 1 O px + 16 0.926104 2 H s 18 -0.926104 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.383757D+00 Symmetry=a1 + MO Center= 6.5D-17, -7.0D-19, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.505522 1 O s 2 -1.587986 1 O s + 9 -0.713138 1 O pz 16 -0.636862 2 H s + 18 -0.636862 3 H s 14 -0.264080 1 O d 2 + 15 -0.228752 2 H s 17 -0.228752 3 H s + 5 0.208515 1 O pz 1 0.063714 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.731102D+00 Symmetry=a1 + MO Center= -9.2D-17, -1.3D-15, -6.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.984967 1 O d 0 6 -0.251123 1 O s + 9 0.148893 1 O pz 14 -0.131405 1 O d 2 + 2 0.128834 1 O s 15 0.084558 2 H s + 17 0.084558 3 H s 16 0.048520 2 H s + 18 0.048520 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.746891D+00 Symmetry=a2 + MO Center= 7.1D-17, 1.2D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780871D+00 Symmetry=b2 + MO Center= -2.4D-18, 1.2D-15, -9.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999237 1 O d -1 8 0.035036 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.288299D+00 Symmetry=a1 + MO Center= -4.6D-15, 5.3D-17, -2.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.351651 1 O s 14 1.068875 1 O d 2 + 15 -0.822392 2 H s 17 -0.822392 3 H s + 9 -0.726612 1 O pz 2 -0.581293 1 O s + 12 0.171424 1 O d 0 16 -0.121796 2 H s + 18 -0.121796 3 H s 5 0.056297 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.578265D+00 Symmetry=b1 + MO Center= 6.8D-15, 4.4D-18, -1.8D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.272022 1 O d 1 15 0.924179 2 H s + 17 -0.924179 3 H s 7 0.845417 1 O px + 16 -0.049040 2 H s 18 0.049040 3 H s + 3 -0.037231 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35024141 + + moments of inertia (a.u.) + ------------------ + 2.280317529649 0.000000000000 0.000000000000 + 0.000000000000 6.466549256305 0.000000000000 + 0.000000000000 0.000000000000 4.186231726656 + + 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 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.821119 1.837738 1.837738 -4.496595 + + 2 2 0 0 -3.160915 -3.657322 -3.657322 4.153729 + 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 -5.353099 -2.676550 -2.676550 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -3.697150 -3.878641 -3.878641 4.060131 + + Line search: + step= 1.00 grad=-2.4D-08 hess= 1.3D-08 energy= -76.407025 mode=accept + new step= 1.00 predicted energy= -76.407025 + + -------- + Step 10 + -------- + + + Geometry "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 0.00000000 -0.11849741 + 2 H 1.0000 -0.76261481 0.00000000 -0.71575816 + 3 H 1.0000 0.76261481 0.00000000 -0.71575816 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0877230832 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -4.4965946579 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + + The DFT is already converged + + Total DFT energy = -76.407024755881 + + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 + -------------------------- + + + water MO calculation + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.223928 0.000000 0.000000 -0.000004 + 2 H -1.441133 0.000000 -1.352587 0.000003 0.000000 0.000002 + 3 H 1.441133 0.000000 -1.352587 -0.000003 0.000000 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -76.40702476 -1.1D-08 0.00000 0.00000 0.00011 0.00023 16.1 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -76.40702476 -1.1D-08 0.00000 0.00000 0.00011 0.00023 16.1 + ok ok ok ok + + + + Geometry "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 0.00000000 -0.11849741 + 2 H 1.0000 -0.76261481 0.00000000 -0.71575816 + 3 H 1.0000 0.76261481 0.00000000 -0.71575816 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0877230832 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -4.4965946579 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.83050 | 0.96866 + 3 H | 1 O | 1.83050 | 0.96866 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 103.87 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 15.4s wall: 15.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 9 + a2 1 + b1 5 + b2 3 + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 18 + 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: 94 + 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 50 iters 50 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 : + +water MO calculation + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 134.22 134216136 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4070247561 -8.55D+01 3.10D-06 2.83D-09 16.3 + d= 0,ls=0.0,diis 2 -76.4070247558 2.58D-10 1.83D-06 5.70D-09 16.4 + + + Total DFT energy = -76.407024755824 + One electron energy = -122.952816001816 + Coulomb energy = 46.810586958823 + Exchange-Corr. energy = -9.352518796020 + Nuclear repulsion energy = 9.087723083190 + + Numeric. integr. density = 10.000001184186 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912965D+01 Symmetry=a1 + MO Center= -6.3D-20, -2.6D-22, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995049 1 O s 2 0.027896 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.967432D-01 Symmetry=a1 + MO Center= 3.4D-16, 2.3D-17, -3.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.465184 1 O s 6 0.467382 1 O s + 1 -0.211760 1 O s 15 0.139059 2 H s + 17 0.139059 3 H s 5 -0.127018 1 O pz + 9 -0.063737 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.167808D-01 Symmetry=b1 + MO Center= -2.0D-16, -9.1D-17, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516973 1 O px 7 0.269651 1 O px + 15 -0.237638 2 H s 17 0.237638 3 H s + 16 -0.141854 2 H s 18 0.141854 3 H s + 13 0.041245 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.704954D-01 Symmetry=a1 + MO Center= 1.2D-16, 3.8D-17, -4.1D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551574 1 O pz 9 0.380325 1 O pz + 6 0.346230 1 O s 2 0.187160 1 O s + 15 -0.143333 2 H s 17 -0.143333 3 H s + 16 -0.101058 2 H s 18 -0.101058 3 H s + 1 -0.083229 1 O s 12 -0.035305 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901954D-01 Symmetry=b2 + MO Center= -4.9D-17, -4.9D-16, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644221 1 O py 8 0.506434 1 O py + 11 -0.035447 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.526407D-02 Symmetry=a1 + MO Center= -9.3D-15, -3.7D-17, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.095208 1 O s 16 -0.938837 2 H s + 18 -0.938837 3 H s 9 -0.459715 1 O pz + 5 -0.280242 1 O pz 2 0.152484 1 O s + 15 -0.096872 2 H s 17 -0.096872 3 H s + 1 -0.089688 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.488691D-01 Symmetry=b1 + MO Center= 8.8D-15, 5.6D-32, -8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277797 2 H s 18 -1.277797 3 H s + 7 0.759607 1 O px 3 0.413358 1 O px + 15 0.106772 2 H s 17 -0.106772 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.737905D-01 Symmetry=b1 + MO Center= 1.1D-14, -3.4D-17, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840533 2 H s 17 -0.840533 3 H s + 16 -0.653801 2 H s 18 0.653801 3 H s + 7 0.431133 1 O px 13 -0.196256 1 O d 1 + 3 0.173560 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.611289D-01 Symmetry=a1 + MO Center= -1.3D-14, 9.3D-17, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.731113 2 H s 17 0.731113 3 H s + 5 0.682902 1 O pz 16 -0.571032 2 H s + 18 -0.571032 3 H s 9 -0.349375 1 O pz + 6 0.213790 1 O s 2 -0.175797 1 O s + 14 0.161362 1 O d 2 1 0.037151 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.917541D-01 Symmetry=b2 + MO Center= 2.2D-17, 2.3D-16, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038433 1 O py 4 0.959675 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.345211D-01 Symmetry=a1 + MO Center= -1.0D-15, -1.5D-16, 1.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124492 1 O pz 5 -0.680964 1 O pz + 15 0.506749 2 H s 17 0.506749 3 H s + 2 -0.452424 1 O s 14 0.130375 1 O d 2 + 6 0.121598 1 O s 16 -0.100678 2 H s + 18 -0.100678 3 H s 1 0.069793 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.066947D+00 Symmetry=b1 + MO Center= 6.5D-17, 1.5D-17, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.629446 1 O px 3 -0.989388 1 O px + 16 0.926106 2 H s 18 -0.926106 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.383752D+00 Symmetry=a1 + MO Center= 1.2D-15, 1.2D-17, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.505523 1 O s 2 -1.587984 1 O s + 9 -0.713139 1 O pz 16 -0.636862 2 H s + 18 -0.636862 3 H s 14 -0.264081 1 O d 2 + 15 -0.228753 2 H s 17 -0.228753 3 H s + 5 0.208515 1 O pz 1 0.063713 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.731097D+00 Symmetry=a1 + MO Center= -2.0D-16, -2.0D-16, -6.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.984967 1 O d 0 6 -0.251122 1 O s + 9 0.148893 1 O pz 14 -0.131405 1 O d 2 + 2 0.128834 1 O s 15 0.084558 2 H s + 17 0.084558 3 H s 16 0.048520 2 H s + 18 0.048520 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.746887D+00 Symmetry=a2 + MO Center= -7.2D-17, 1.0D-16, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780866D+00 Symmetry=b2 + MO Center= 9.9D-17, 4.6D-16, -9.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999237 1 O d -1 8 0.035036 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.288294D+00 Symmetry=a1 + MO Center= -4.9D-15, 2.7D-17, -2.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.351653 1 O s 14 1.068875 1 O d 2 + 15 -0.822393 2 H s 17 -0.822393 3 H s + 9 -0.726614 1 O pz 2 -0.581293 1 O s + 12 0.171424 1 O d 0 16 -0.121796 2 H s + 18 -0.121796 3 H s 5 0.056297 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.578260D+00 Symmetry=b1 + MO Center= 6.7D-15, 5.4D-18, -1.8D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.272022 1 O d 1 15 0.924179 2 H s + 17 -0.924179 3 H s 7 0.845417 1 O px + 16 -0.049040 2 H s 18 0.049040 3 H s + 3 -0.037231 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35024141 + + moments of inertia (a.u.) + ------------------ + 2.280317529649 0.000000000000 0.000000000000 + 0.000000000000 6.466549256305 0.000000000000 + 0.000000000000 0.000000000000 4.186231726656 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.821135 1.837730 1.837730 -4.496595 + + 2 2 0 0 -3.160860 -3.657294 -3.657294 4.153729 + 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 -5.353068 -2.676534 -2.676534 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.697096 -3.878613 -3.878613 4.060131 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + + + NWChem Analytic Hessian + ----------------------- + + + NWChem DFT Module + ----------------- + + + water MO calculation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 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: 50 + AO basis - number of functions: 18 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-06 + + 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 6.0 590 + H 0.35 60 8.0 590 + 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 50 iters 50 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-12 + + + Loading old vectors from job with title : + +water MO calculation + + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 + + Grid_pts file = ./water_MO.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 16083341 + + Grid integrated density: 10.000000274205 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 80.56 80562584 + Stack Space remaining (MW): 134.22 134217492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4070241403 -8.55D+01 1.06D-07 4.34D-12 17.1 + Grid integrated density: 10.000000274205 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4070241403 -6.11D-13 3.51D-08 4.78D-13 17.1 + + + Total DFT energy = -76.407024140252 + One electron energy = -122.952654347785 + Coulomb energy = 46.810403525834 + Exchange-Corr. energy = -9.352496401490 + Nuclear repulsion energy = 9.087723083190 + + Numeric. integr. density = 10.000000274205 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.912965D+01 + MO Center= -2.6D-15, -4.6D-19, -1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995049 1 O s 2 0.027896 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.967430D-01 + MO Center= -1.5D-12, -8.1D-17, -3.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.465184 1 O s 6 0.467382 1 O s + 1 -0.211760 1 O s 15 0.139059 2 H s + 17 0.139059 3 H s 5 -0.127018 1 O pz + 9 -0.063737 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.167807D-01 + MO Center= 2.1D-12, 4.8D-18, -3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516972 1 O px 7 0.269652 1 O px + 15 -0.237638 2 H s 17 0.237638 3 H s + 16 -0.141854 2 H s 18 0.141854 3 H s + 13 0.041245 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-3.704954D-01 + MO Center= -2.7D-14, 1.4D-16, -4.1D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551574 1 O pz 9 0.380325 1 O pz + 6 0.346230 1 O s 2 0.187160 1 O s + 15 -0.143333 2 H s 17 -0.143333 3 H s + 16 -0.101059 2 H s 18 -0.101059 3 H s + 1 -0.083229 1 O s 12 -0.035305 1 O d 0 + + Vector 5 Occ=2.000000D+00 E=-2.901956D-01 + MO Center= -2.6D-14, 1.0D-16, -1.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644221 1 O py 8 0.506434 1 O py + 11 -0.035447 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 6.526389D-02 + MO Center= 6.1D-13, 7.8D-18, -8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.095209 1 O s 16 -0.938837 2 H s + 18 -0.938837 3 H s 9 -0.459715 1 O pz + 5 -0.280242 1 O pz 2 0.152483 1 O s + 15 -0.096872 2 H s 17 -0.096872 3 H s + 1 -0.089688 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.488689D-01 + MO Center= -1.8D-12, 3.0D-18, -8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277797 2 H s 18 -1.277797 3 H s + 7 0.759607 1 O px 3 0.413358 1 O px + 15 0.106771 2 H s 17 -0.106771 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.737904D-01 + MO Center= 2.6D-12, 1.2D-18, -3.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840533 2 H s 17 -0.840533 3 H s + 16 -0.653801 2 H s 18 0.653801 3 H s + 7 0.431133 1 O px 13 -0.196256 1 O d 1 + 3 0.173561 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.611289D-01 + MO Center= -1.5D-12, -4.6D-16, -4.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.731113 2 H s 17 0.731113 3 H s + 5 0.682902 1 O pz 16 -0.571031 2 H s + 18 -0.571031 3 H s 9 -0.349374 1 O pz + 6 0.213789 1 O s 2 -0.175797 1 O s + 14 0.161362 1 O d 2 1 0.037151 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.917540D-01 + MO Center= -3.5D-15, 2.9D-16, -1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038433 1 O py 4 0.959675 1 O py + + Vector 11 Occ=0.000000D+00 E= 9.345215D-01 + MO Center= -1.9D-13, -4.7D-17, 1.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124492 1 O pz 5 -0.680965 1 O pz + 15 0.506748 2 H s 17 0.506748 3 H s + 2 -0.452425 1 O s 14 0.130374 1 O d 2 + 6 0.121598 1 O s 16 -0.100677 2 H s + 18 -0.100677 3 H s 1 0.069793 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.066947D+00 + MO Center= -5.0D-14, -1.9D-17, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.629446 1 O px 3 -0.989389 1 O px + 16 0.926106 2 H s 18 -0.926106 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.383752D+00 + MO Center= -1.0D-13, 1.0D-16, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.505522 1 O s 2 -1.587984 1 O s + 9 -0.713140 1 O pz 16 -0.636862 2 H s + 18 -0.636862 3 H s 14 -0.264081 1 O d 2 + 15 -0.228753 2 H s 17 -0.228753 3 H s + 5 0.208515 1 O pz 1 0.063713 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.731096D+00 + MO Center= 1.5D-14, -5.0D-18, -6.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.984967 1 O d 0 6 -0.251122 1 O s + 9 0.148893 1 O pz 14 -0.131405 1 O d 2 + 2 0.128833 1 O s 15 0.084558 2 H s + 17 0.084558 3 H s 16 0.048520 2 H s + 18 0.048520 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.746886D+00 + MO Center= 1.9D-14, 1.1D-17, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.000000 1 O d -2 + + Vector 16 Occ=0.000000D+00 E= 1.780866D+00 + MO Center= 1.1D-14, 1.6D-16, -9.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999237 1 O d -1 8 0.035036 1 O py + + Vector 17 Occ=0.000000D+00 E= 2.288294D+00 + MO Center= 1.8D-13, -2.3D-17, -2.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.351652 1 O s 14 1.068875 1 O d 2 + 15 -0.822393 2 H s 17 -0.822393 3 H s + 9 -0.726614 1 O pz 2 -0.581293 1 O s + 12 0.171424 1 O d 0 16 -0.121796 2 H s + 18 -0.121796 3 H s 5 0.056297 1 O pz + + Vector 18 Occ=0.000000D+00 E= 2.578260D+00 + MO Center= -3.0D-13, -1.2D-18, -1.8D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.272022 1 O d 1 15 0.924179 2 H s + 17 -0.924179 3 H s 7 0.845417 1 O px + 16 -0.049040 2 H s 18 0.049040 3 H s + 3 -0.037231 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35024141 + + moments of inertia (a.u.) + ------------------ + 2.280317529649 0.000000000000 0.000000000000 + 0.000000000000 6.466549256305 0.000000000000 + 0.000000000000 0.000000000000 4.186231726656 + + 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 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.821134 1.837730 1.837730 -4.496595 + + 2 2 0 0 -3.160861 -3.657295 -3.657295 4.153729 + 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 -5.353068 -2.676534 -2.676534 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -3.697096 -3.878613 -3.878613 4.060131 + + + HESSIAN: the one electron contributions are done in 0.0s + + + HESSIAN: 2-el 1st deriv. term done in 0.0s + + + HESSIAN: 2-el 2nd deriv. term done in 0.0s + + stpr_wrt_fd_from_sq: overwrite of existing file:./water_MO.hess + stpr_wrt_fd_dipole: overwrite of existing file./water_MO.fd_ddipole + + HESSIAN: the two electron contributions are done in 0.1s + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 65 + # of vectors = 9 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 90 + + Grid integrated density: 10.000000274205 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.0600456332087765E-006 + + +Iterative solution of linear equations + No. of variables 65 + No. of equations 9 + Maximum subspace 90 + Iterations 50 + Convergence 1.0D-04 + Start time 19.1 + + + iter nsub residual time + ---- ------ -------- --------- + 1 9 5.00D-01 19.2 + 2 18 1.93D-01 19.8 + 3 27 2.43D-03 20.5 + 4 36 8.13D-05 21.0 + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:./water_MO.hess + stpr_wrt_fd_dipole: overwrite of existing file./water_MO.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = -0.4112 [ -1.9751] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.2056 [ 0.9875] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.1239 [ -0.5950] + d_dipole_x/ = 0.2056 [ 0.9875] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.1239 [ 0.5950] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.7275 [ -3.4945] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.3638 [ 1.7472] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.3638 [ 1.7472] + d_dipole_y/ = 0.0000 [ 0.0000] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.3440 [ -1.6522] + d_dipole_z/ = -0.0935 [ -0.4491] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1720 [ 0.8261] + d_dipole_z/ = 0.0935 [ 0.4491] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1720 [ 0.8261] + + + HESSIAN: the Hessian is done + + + Vibrational analysis via the FX method + + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross + + Vib: Default input used + + Nuclear Hessian passed symmetry test + + + + ---------------------------- Atom information ---------------------------- + atom # X Y Z mass + -------------------------------------------------------------------------- + O 1 0.0000000D+00 0.0000000D+00 -2.2392763D-01 1.5994910D+01 + H 2 -1.4411330D+00 0.0000000D+00 -1.3525868D+00 1.0078250D+00 + H 3 1.4411330D+00 0.0000000D+00 -1.3525868D+00 1.0078250D+00 + -------------------------------------------------------------------------- + + + + + ---------------------------------------------------- + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) + ---------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 + ----- ----- ----- ----- ----- + 1 4.05312D+01 + 2 1.71640D-08 -2.86703D-05 + 3 -1.21404D-08 -3.93265D-09 2.80677D+01 + 4 -8.07360D+01 6.58569D-09 -4.62684D+01 3.52803D+02 + 5 -3.41781D-08 4.21781D-04 -6.76914D-09 5.98632D-08 -8.77428D-04 + 6 -6.32306D+01 1.07114D-08 -5.59092D+01 2.18112D+02 -2.13316D-08 2.10006D+02 + 7 -8.07360D+01 -4.08197D-09 4.62684D+01 -3.11663D+01 8.12708D-09 3.37871D+01 3.52803D+02 + 8 -3.41774D-08 4.21782D-04 -6.77036D-09 5.98645D-08 -7.87974D-04 7.35460D-08 7.62920D-08 -8.77427D-04 + 9 6.32306D+01 4.97134D-09 -5.59092D+01 -3.37871D+01 -9.89808D-09 1.27256D+01 -2.18112D+02 -9.90647D-09 2.10006D+02 + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + Frequency -7.01 -4.81 -3.61 -3.33 -1.54 2.09 + + 1 -0.00001 0.23136 0.06645 -0.00674 -0.00000 0.00000 + 2 0.07745 0.00000 -0.00001 -0.00000 0.00000 0.23774 + 3 -0.00000 -0.00017 -0.02320 -0.23449 -0.00001 -0.00000 + 4 0.00001 0.02295 0.45643 -0.04517 0.00001 0.00001 + 5 -0.66972 -0.00001 -0.00001 -0.00003 0.70436 0.21817 + 6 -0.00002 0.26595 -0.52114 -0.18542 -0.00003 -0.00001 + 7 0.00001 0.02295 0.45643 -0.04516 0.00001 0.00001 + 8 -0.66972 -0.00004 0.00003 0.00003 -0.70436 0.21817 + 9 0.00002 -0.26628 0.47475 -0.28355 0.00001 0.00001 + + 7 8 9 + + Frequency 1710.84 3721.09 3844.90 + + 1 -0.00000 0.00000 -0.06730 + 2 -0.00000 -0.00000 -0.00000 + 3 0.06801 0.04869 0.00000 + 4 0.41002 -0.57271 0.53407 + 5 0.00000 -0.00000 0.00000 + 6 -0.53971 -0.38640 0.41827 + 7 -0.41002 0.57271 0.53407 + 8 -0.00000 -0.00000 0.00000 + 9 -0.53971 -0.38640 -0.41827 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -7.010 || 0.000 -2.611 -0.000 + 2 -4.813 || 0.728 0.000 0.000 + 3 -3.611 || 1.363 0.000 0.000 + 4 -3.334 || 0.134 -0.000 -0.000 + 5 -1.537 || 0.000 -0.000 0.000 + 6 2.092 || 0.000 -0.068 -0.000 + 7 1710.845 || -0.000 0.000 1.372 + 8 3721.092 || -0.000 -0.000 -0.204 + 9 3844.898 || 0.690 -0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -7.010 || 0.295486 6.817 288.054 52.760 + 2 -4.813 || 0.022991 0.530 22.413 4.105 + 3 -3.611 || 0.080496 1.857 78.472 14.373 + 4 -3.334 || 0.000782 0.018 0.762 0.140 + 5 -1.537 || 0.000000 0.000 0.000 0.000 + 6 2.092 || 0.000203 0.005 0.198 0.036 + 7 1710.845 || 0.081641 1.884 79.588 14.577 + 8 3721.092 || 0.001812 0.042 1.766 0.323 + 9 3844.898 || 0.020638 0.476 20.119 3.685 + ---------------------------------------------------------------------------- + + + + + + Vibrational analysis via the FX method + --- with translations and rotations projected out --- + --- via the Eckart algorithm --- + Projected Nuclear Hessian trans-rot subspace norm:1.7333D-32 + (should be close to zero!) + + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 + ----- ----- ----- ----- ----- + 1 4.05319D+01 + 2 4.84830D-24 0.00000D+00 + 3 3.87671D-07 8.08051D-25 2.80680D+01 + 4 -8.07356D+01 -4.82868D-24 -4.62684D+01 3.52802D+02 + 5 -1.28765D-23 5.27420D-20 3.21912D-24 2.56487D-23 0.00000D+00 + 6 -6.32301D+01 -6.43824D-24 -5.59088D+01 2.18110D+02 1.60304D-23 2.10004D+02 + 7 -8.07356D+01 0.00000D+00 4.62684D+01 -3.11672D+01 3.52670D-23 3.37860D+01 3.52802D+02 + 8 -1.04621D-23 0.00000D+00 2.41434D-24 2.56487D-23 0.00000D+00 8.01522D-24 2.56487D-23 0.00000D+00 + 9 6.32301D+01 -2.41434D-24 -5.59087D+01 -3.37860D+01 -2.56487D-23 1.27254D+01 -2.18110D+02 -2.56487D-23 2.10004D+02 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.35024141 + + moments of inertia (a.u.) + ------------------ + 2.280317529649 0.000000000000 0.000000000000 + 0.000000000000 6.466549256305 0.000000000000 + 0.000000000000 0.000000000000 4.186231726656 + + Rotational Constants + -------------------- + A= 26.399909 cm-1 ( 37.982732 K) + B= 14.380517 cm-1 ( 20.689894 K) + C= 9.309475 cm-1 ( 13.393958 K) + + + Temperature = 298.15K + frequency scaling parameter = 1.0000 + + Zero-Point correction to Energy = 13.256 kcal/mol ( 0.021124 au) + Thermal correction to Energy = 15.033 kcal/mol ( 0.023957 au) + Thermal correction to Enthalpy = 15.626 kcal/mol ( 0.024901 au) + + Total Entropy = 45.115 cal/mol-K + - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) + - Rotational = 10.517 cal/mol-K (symmetry # = 2) + - Vibrational = 0.005 cal/mol-K + + Cv (constant volume heat capacity) = 5.994 cal/mol-K + - Translational = 2.979 cal/mol-K + - Rotational = 2.979 cal/mol-K + - Vibrational = 0.035 cal/mol-K + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Projected Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 + + 1 0.04866 0.00000 0.00000 0.00000 -0.23579 -0.00511 + 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 + 3 -0.02464 0.00000 0.00000 0.00000 -0.00001 -0.23434 + 4 -0.39275 0.00000 0.00000 0.00000 -0.23438 0.04129 + 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 6 0.53897 0.00000 0.00000 0.00000 -0.00180 -0.29359 + 7 -0.39275 0.00000 0.00000 0.00000 -0.23438 0.04129 + 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 9 -0.58825 0.00000 0.00000 0.00000 0.00179 -0.17509 + + 7 8 9 + + P.Frequency 1710.83 3721.09 3844.88 + + 1 -0.00000 0.00000 -0.06730 + 2 0.00000 0.00000 0.00000 + 3 0.06801 0.04869 0.00000 + 4 0.41002 -0.57271 0.53407 + 5 0.00000 0.00000 0.00000 + 6 -0.53971 -0.38640 0.41827 + 7 -0.41002 0.57271 0.53407 + 8 0.00000 0.00000 0.00000 + 9 -0.53971 -0.38640 -0.41827 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -0.000 || 1.542 0.000 0.000 + 2 0.000 || 0.000 -0.874 -0.000 + 3 0.000 || -0.000 1.740 0.000 + 4 0.000 || -0.000 1.740 0.000 + 5 0.000 || 0.005 0.000 -0.000 + 6 0.000 || -0.162 -0.000 0.000 + 7 1710.834 || 0.000 0.000 1.372 + 8 3721.090 || -0.000 -0.000 -0.204 + 9 3844.884 || 0.690 -0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -0.000 || 0.103128 2.379 100.534 18.414 + 2 0.000 || 0.033092 0.763 32.260 5.909 + 3 0.000 || 0.131298 3.029 127.996 23.444 + 4 0.000 || 0.131298 3.029 127.996 23.444 + 5 0.000 || 0.000001 0.000 0.001 0.000 + 6 0.000 || 0.001140 0.026 1.111 0.204 + 7 1710.834 || 0.081641 1.884 79.588 14.577 + 8 3721.090 || 0.001812 0.042 1.766 0.323 + 9 3844.884 || 0.020638 0.476 20.119 3.685 + ---------------------------------------------------------------------------- + + + + vib:animation F + + Task times cpu: 5.8s wall: 5.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 86, address 0x104c0cc8: + type of elements: double precision + number of elements: 53628946 + address of client space: 0x104c0d40 + index for client space: 8972191 + total number of bytes: 429031696 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 26 57 + current total bytes 429031696 0 + maximum total bytes 429242576 65517384 + maximum total K-bytes 429243 65518 + maximum total M-bytes 430 66 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + 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. J. 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, 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: 22.3s wall: 22.3s