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===============================================================
Materials Studio DMol^3 version 2023
compiled on Oct 26 2022 20:49:04
===============================================================
===============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 2022, Dassault Systemes, all rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
===============================================================
DATE: Apr 26 11:03:02 2025
Job started on host MS
This run uses 8 processors
Message: License checkout of MS_dmol successful
Message: Using user-supplied basis set file: basfile_v4.4
Basis set is read from file: basfile_v4.4
parallel run with 8 processors
no INCOOR file: try ZMAT
no ZMAT file: try CAR
Geometry is read from file: TS.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
C -3.04363662706693 0.11490174134309 1.89559131521089
O -3.04451635693908 1.89954030235045 3.31608776830569
H -1.56640337505630 -0.13408374085636 0.40597879994722
H -4.52000359082735 -1.39349170551998 1.98640488960376
O -4.06122938051511 -2.61853659174999 0.41910757015540
O -2.15424728377211 -1.87084945042006 -0.63613246589190
$end
______________________________________________________________________>8
N_atoms = 6 N_atom_types = 3
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
<--
# Task parameters <--
Calculate lstqst <--
Opt_ts_cg_steps 20 <--
Opt_ts_qst_cycles 5 <--
Opt_ts_gradtol 2.0000e-03 A <--
Symmetry off <--
Max_memory 2048 <--
File_usage smart <--
Scf_density_convergence 1.000000e-06 <--
Scf_charge_mixing 1.000000e-01 <--
Scf_diis 10 pulay <--
Scf_iterations 500 <--
<--
# Electronic parameters <--
Spin_polarization restricted <--
Charge 0 <--
Basis dnp <--
basis_version basfile_v4.4 <--
Pseudopotential none <--
Functional pwc <--
Harris off <--
Aux_density hexadecapole <--
Dftd OBS <--
Integration_grid fine <--
Occupation fermi <--
Cutoff_Global 3.7000 angstrom <--
<--
# Calculated properties <--
Frequency_analysis on <--
Raman on <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)
+---------------------------------------------------+
| |
| Using DFT-SEDC - the DFT Semi-Empirical |
| Dispersion interaction Correction module |
| Copyright (c) 2008 Erik McNellis and Joerg Meyer |
| Fritz-Haber-Institut der MPG. Distributed under |
| the GNU Lesser General Public License (LGPL). |
| |
| Please cite the following publication in all |
| work arising from your use of DMol3 SEDC: |
| |
| Erik R. McNellis, Joerg Meyer, and Karsten Reuter |
| Phys. Rev. B 80, 205414 (2009) |
| |
+---------------------------------------------------+
The Generation and Use of Delocalized Internal Coordinates in Geometry optimization;
Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996)
Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)
Parallel eigenvalue solution:
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations:
Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011)
Warning: SYMDEC file generation reset to off
Calculation is Spin_restricted
Message: No symmetry used in transition state runs
Warning: no SYM file, no symmetry used in vibrational analysis
Warning: at least C1 SYM file should be there for optgeom
Hydrogen nbas= 1, z= 1, nrfn= 5, rcut= 6.99, e_ref= -0.035020 Ha
rcore= 0.00 zval= 1.00 1.00
n=1 L=0 occ= 1.00 e= -0.225630Ha -6.1397eV
n=1 L=0 occ= 0.00 e= -0.844913Ha -22.9913eV
n=2 L=1 occ= 0.00 e= -1.999991Ha -54.4226eV
n=1 L=0 occ= 0.00 e= -0.104745Ha -2.8503eV eliminated
n=2 L=1 occ= 0.00 e= -0.090477Ha -2.4620eV eliminated
Carbon nbas= 2, z= 6, nrfn= 9, rcut= 6.99, e_ref= -0.049184 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -9.928371Ha -270.1648eV
n=2 L=0 occ= 2.00 e= -0.488446Ha -13.2913eV
n=2 L=1 occ= 2.00 e= -0.184959Ha -5.0330eV
n=2 L=0 occ= 0.00 e= -1.475475Ha -40.1497eV
n=2 L=1 occ= 0.00 e= -1.170309Ha -31.8457eV
n=3 L=2 occ= 0.00 e= -1.999885Ha -54.4197eV
n=1 L=0 occ= 0.00 e= -0.104745Ha -2.8503eV eliminated
n=2 L=1 occ= 0.00 e= -0.090477Ha -2.4620eV eliminated
n=3 L=2 occ= 0.00 e= -0.468386Ha -12.7454eV eliminated
Oxygen nbas= 3, z= 8, nrfn= 9, rcut= 6.99, e_ref= -0.055405 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.752869Ha -510.2917eV
n=2 L=0 occ= 2.00 e= -0.867475Ha -23.6052eV
n=2 L=1 occ= 4.00 e= -0.334304Ha -9.0969eV
n=2 L=0 occ= 0.00 e= -2.130064Ha -57.9620eV
n=2 L=1 occ= 0.00 e= -1.593460Ha -43.3603eV
n=3 L=2 occ= 0.00 e= -1.999885Ha -54.4197eV
n=1 L=0 occ= 0.00 e= -0.104745Ha -2.8503eV eliminated
n=2 L=1 occ= 0.00 e= -0.090477Ha -2.4620eV eliminated
n=3 L=2 occ= 0.00 e= -0.468386Ha -12.7454eV eliminated
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
+++ Entering Transition State Search Section +++
This is a molecular system
Maximum number of conjugate gradient steps requested = 11
No symmetry used in transition state calculations!
Message: Found reactant structure file
TS_reac.car
Message: Found product structure file
TS_prod.car
p-vector (au)
x y z
C 0.003896 -0.647077 -0.511662 0
O 0.034402 -0.656158 -0.487177 0
H 1.340127 0.646843 -0.815618 0
H -1.462844 -0.513433 0.691913 0
O -0.701618 0.242969 0.947455 0
O 0.786036 0.926856 0.175089 0
Message: Linear synchronous transit method
Checking fixed coordinate information
Found OPT file
TS.opt
Number of fixed atoms 0
Calculate P vector
P vector
0.003895899 -0.647076745 -0.511661745
0.034402281 -0.656158324 -0.487176711
1.340126958 0.646842933 -0.815617869
-1.462843785 -0.513432891 0.691912619
-0.701617536 0.242968698 0.947454871
0.786036185 0.926856329 0.175088832
No coordinate superposition requested
RMS deviation of structures : 1.2954
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -262.848652Ha -0.8508996Ha 1.66E-01 0.0m 1
Ef -262.823419Ha -0.8256666Ha 1.39E-01 0.0m 2
Ef -262.778226Ha -0.7804742Ha 6.21E-02 0.0m 3
Ef -262.772131Ha -0.7743785Ha 2.58E-02 0.0m 4
Ef -262.771427Ha -0.7736746Ha 1.24E-02 0.0m 5
Ef -262.770836Ha -0.7730842Ha 6.92E-03 0.0m 6
Ef -262.770683Ha -0.7729305Ha 1.95E-03 0.0m 7
Ef -262.770656Ha -0.7729037Ha 6.45E-04 0.0m 8
Ef -262.770652Ha -0.7728997Ha 3.10E-04 0.0m 9
Ef -262.770651Ha -0.7728988Ha 5.41E-05 0.0m 10
Ef -262.770651Ha -0.7728989Ha 3.68E-05 0.0m 11
Ef -262.770651Ha -0.7728988Ha 2.32E-05 0.0m 12
Ef -262.770651Ha -0.7728987Ha 4.71E-06 0.0m 13
Ef -262.770651Ha -0.7728987Ha 3.87E-06 0.0m 14
Ef -262.770651Ha -0.7728987Ha 1.53E-06 0.0m 15
Ef -262.770651Ha -0.7728987Ha 1.11E-06 0.0m 16
Ef -262.770651Ha -0.7728987Ha 5.28E-07 0.0m 17
Message: SCF converged
Energy of Highest Occupied Molecular Orbital: -0.19677Ha -5.354eV
Energy of Lowest Unoccupied Molecular Orbital: -0.12873Ha -3.503eV
HOMO is orbital number 16
LUMO is orbital number 17
DFT-D corrected derivatives:
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -3.043637 0.114902 1.895591 -0.021529 -0.311943 -0.253563
df O -3.044516 1.899540 3.316088 0.005811 0.036011 0.031039
df H -1.566403 -0.134084 0.405979 -0.033901 -0.016202 0.009340
df H -4.520004 -1.393492 1.986405 0.032831 0.009863 -0.030506
df O -4.061229 -2.618537 0.419108 0.144131 0.201812 0.054866
df O -2.154247 -1.870849 -0.636132 -0.127344 0.080459 0.188825
df binding energy -0.7773207Ha -21.15198eV -487.786kcal/mol
Energy components:
Sum of atomic energies = -261.9977522Ha
Kinetic = -2.3302526Ha
Electrostatic = 0.8248385Ha
Exchange-correlation = 0.4470764Ha
Spin polarization = 0.2854390Ha
DFT-D correction = -0.0044220Ha
=====================
Total DFT-D energy = -262.7750730Ha
Total Energy Binding E Time Iter
Ef -262.775073Ha -0.7773207Ha 0.0m 18
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 0.000000 -0.77732074
Message: Reactant structure complete
Reactant Structure
------------------
Reactant: Energy: -0.7773207 Ha
Reactant: Geometry (Angs)
-1.610623141 0.060803383 1.003103725
-1.611088674 1.005193439 1.754798076
-0.828904969 -0.070954060 0.214834729
-2.391882893 -0.737404054 1.051160199
-2.149110036 -1.385669890 0.221782175
-1.139978569 -0.990010894 -0.336626804
Reactant: Gradient
-0.021528688 -0.311942741 -0.253563454
0.005811253 0.036010669 0.031038808
-0.033900735 -0.016202084 0.009340056
0.032831372 0.009863453 -0.030505844
0.144131262 0.201811565 0.054865771
-0.127344464 0.080459137 0.188824662
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -263.313522Ha -1.3157698Ha 1.84E-01 0.0m 1
Ef -263.259438Ha -1.2616853Ha 1.40E-01 0.0m 2
Ef -263.197032Ha -1.1992793Ha 6.60E-02 0.0m 3
Ef -263.191525Ha -1.1937724Ha 2.71E-02 0.0m 4
Ef -263.190678Ha -1.1929258Ha 2.21E-02 0.0m 5
Ef -263.189116Ha -1.1913634Ha 5.83E-03 0.0m 6
Ef -263.188986Ha -1.1912342Ha 2.00E-03 0.0m 7
Ef -263.188976Ha -1.1912239Ha 1.08E-03 0.0m 8
Ef -263.188963Ha -1.1912111Ha 2.35E-04 0.0m 9
Ef -263.188964Ha -1.1912122Ha 1.89E-04 0.0m 10
Ef -263.188963Ha -1.1912109Ha 2.93E-05 0.0m 11
Ef -263.188963Ha -1.1912108Ha 2.57E-05 0.0m 12
Ef -263.188963Ha -1.1912108Ha 3.16E-06 0.0m 13
Ef -263.188963Ha -1.1912108Ha 2.61E-06 0.0m 14
Ef -263.188963Ha -1.1912108Ha 3.79E-07 0.0m 15
Message: SCF converged
Energy of Highest Occupied Molecular Orbital: -0.26202Ha -7.130eV
Energy of Lowest Unoccupied Molecular Orbital: -0.02214Ha -0.603eV
HOMO is orbital number 16
LUMO is orbital number 17
DFT-D corrected derivatives:
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -3.039741 -0.532175 1.383930 0.000711 -0.001714 0.000282
df O -3.010114 1.243382 2.828911 0.000229 -0.000483 -0.000254
df H -0.226276 0.512759 -0.409639 -0.000543 0.000998 -0.000735
df H -5.982847 -1.906925 2.678318 -0.001066 0.000905 -0.000678
df O -4.762847 -2.375568 1.366562 0.000245 0.000002 0.000861
df O -1.368211 -0.943993 -0.461044 0.000424 0.000292 0.000524
df binding energy -1.1934616Ha -32.47575eV -748.923kcal/mol
Energy components:
Sum of atomic energies = -261.9977522Ha
Kinetic = -1.8392244Ha
Electrostatic = -0.0695911Ha
Exchange-correlation = 0.4321657Ha
Spin polarization = 0.2854390Ha
DFT-D correction = -0.0022507Ha
=====================
Total DFT-D energy = -263.1912138Ha
Total Energy Binding E Time Iter
Ef -263.191214Ha -1.1934616Ha 0.0m 16
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 1.000000 -1.19346155
Message: Product structure complete
Product Structure
-----------------
Product: Energy: -1.1934616 Ha
Product: Geometry (Angs)
-1.608561520 -0.281614884 0.732343990
-1.592883771 0.657969407 1.496995263
-0.119740323 0.271340479 -0.216771660
-3.165986487 -1.009101039 1.417304589
-2.520390047 -1.257096392 0.723153701
-0.724026133 -0.499539647 -0.243973784
Product: Gradient
0.000711280 -0.001714318 0.000281792
0.000228543 -0.000482802 -0.000254357
-0.000543135 0.000997956 -0.000734768
-0.001065541 0.000904878 -0.000678014
0.000244862 0.000002489 0.000860953
0.000423990 0.000291797 0.000524395
Message: Commencing LST maximum bracketing
Bracketing from reactant
Bracket size : 0.2000
Bracket tolerance : 0.0068
Message: Commencing bracketing from reactant
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -262.792709Ha -0.7949571Ha 1.65E-01 0.0m 1
Ef -262.766485Ha -0.7687331Ha 1.36E-01 0.0m 2
Ef -262.727846Ha -0.7300936Ha 7.27E-02 0.0m 3
Ef -262.720321Ha -0.7225683Ha 3.54E-02 0.0m 4
Ef -262.718851Ha -0.7210983Ha 1.98E-02 0.0m 5
Ef -262.718206Ha -0.7204535Ha 8.15E-03 0.0m 6
Ef -262.717982Ha -0.7202301Ha 3.94E-03 0.0m 7
Ef -262.717928Ha -0.7201756Ha 1.30E-03 0.0m 8
Ef -262.717920Ha -0.7201674Ha 8.24E-04 0.1m 9
Ef -262.717916Ha -0.7201641Ha 3.17E-04 0.1m 10
Ef -262.717916Ha -0.7201636Ha 9.55E-05 0.1m 11
Ef -262.717916Ha -0.7201636Ha 5.49E-05 0.1m 12
Ef -262.717916Ha -0.7201635Ha 1.36E-05 0.1m 13
Ef -262.717916Ha -0.7201635Ha 1.14E-05 0.1m 14
Ef -262.717916Ha -0.7201635Ha 3.31E-06 0.1m 15
Ef -262.717916Ha -0.7201635Ha 2.18E-06 0.1m 16
Ef -262.717916Ha -0.7201635Ha 7.05E-07 0.1m 17
Message: SCF converged
Energy of Highest Occupied Molecular Orbital: -0.17806Ha -4.845eV
Energy of Lowest Unoccupied Molecular Orbital: -0.10626Ha -2.891eV
HOMO is orbital number 16
LUMO is orbital number 17
DFT-D corrected derivatives:
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -3.041099 0.019696 1.822155 -0.029696 -0.330745 -0.274347
df O -3.037288 1.801777 3.245182 0.009762 0.025501 0.023585
df H -1.268459 0.005382 0.225657 0.005517 -0.003266 -0.012650
df H -4.842017 -1.513087 2.137980 -0.001554 -0.006379 -0.010251
df O -4.201779 -2.599422 0.582637 0.029743 0.167534 0.127297
df O -1.999395 -1.716865 -0.626574 -0.013772 0.147356 0.146365
df binding energy -0.7232051Ha -19.67942eV -453.827kcal/mol
Energy components:
Sum of atomic energies = -261.9977522Ha
Kinetic = -2.0753293Ha
Electrostatic = 0.6722483Ha
Exchange-correlation = 0.3974785Ha
Spin polarization = 0.2854390Ha
DFT-D correction = -0.0030415Ha
=====================
Total DFT-D energy = -262.7209573Ha
Total Energy Binding E Time Iter
Ef -262.720957Ha -0.7232051Ha 0.1m 18
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 0.200080 -0.72320505
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -262.894823Ha -0.8970712Ha 1.93E-01 0.1m 1
Ef -262.830705Ha -0.8329532Ha 1.37E-01 0.1m 2
Ef -262.790095Ha -0.7923426Ha 8.10E-02 0.1m 3
Ef -262.793539Ha -0.7957868Ha 6.58E-02 0.1m 4
Ef -262.785553Ha -0.7878010Ha 4.36E-02 0.1m 5
Ef -262.780510Ha -0.7827579Ha 1.67E-02 0.1m 6
Ef -262.779671Ha -0.7819187Ha 5.40E-03 0.1m 7
Ef -262.779578Ha -0.7818253Ha 1.75E-03 0.1m 8
Ef -262.779564Ha -0.7818115Ha 4.73E-04 0.1m 9
Ef -262.779564Ha -0.7818119Ha 3.47E-04 0.1m 10
Ef -262.779565Ha -0.7818125Ha 1.24E-04 0.1m 11
Ef -262.779565Ha -0.7818130Ha 4.35E-05 0.1m 12
Ef -262.779565Ha -0.7818129Ha 2.82E-05 0.1m 13
Ef -262.779565Ha -0.7818129Ha 3.96E-06 0.1m 14
Ef -262.779565Ha -0.7818129Ha 2.59E-06 0.1m 15
Ef -262.779565Ha -0.7818129Ha 8.17E-07 0.1m 16
Message: SCF converged
Energy of Highest Occupied Molecular Orbital: -0.17260Ha -4.697eV
Energy of Lowest Unoccupied Molecular Orbital: -0.12844Ha -3.495eV
HOMO is orbital number 16
LUMO is orbital number 17
DFT-D corrected derivatives:
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -3.038932 -0.091785 1.736386 0.002526 0.112385 0.099784
df O -3.029852 1.687382 3.161430 -0.000141 0.042234 0.031816
df H -0.986350 0.140585 0.053221 -0.066227 0.016658 0.075031
df H -5.149428 -1.623010 2.281789 0.079549 0.072103 -0.008191
df O -4.342878 -2.567253 0.759331 0.267694 -0.008606 -0.249061
df O -1.842596 -1.548438 -0.605119 -0.283401 -0.234774 0.050621
df binding energy -0.7843263Ha -21.34261eV -492.182kcal/mol
Energy components:
Sum of atomic energies = -261.9977522Ha
Kinetic = -2.1521321Ha
Electrostatic = 0.7067569Ha
Exchange-correlation = 0.3781234Ha
Spin polarization = 0.2854390Ha
DFT-D correction = -0.0025135Ha
=====================
Total DFT-D energy = -262.7820785Ha
Total Energy Binding E Time Iter
Ef -262.782079Ha -0.7843263Ha 0.1m 17
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 0.397999 -0.78432631
LST maximum bracketing from reactant successful
Cumulative number of energy/gradient calls : 4
Message: Bracketing from reactant successful
Message: Commencing maximum search
Brent Tolerance : 0.0068
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 66 a
total number of valence orbitals: 66
molecule charge= 0.0 active electron number= 32.0
(without charge= 32.0)
preparation workspace 6p has max memory requirements 5.2 MB
real array elements, matrices vectors etc: 1.6 MB
integer arrays : 0.1 MB
min recommended for all-incl workspace : 2.5 MB
Total memory allocated for arrays : 4.9 MB
Memory for temporary file storage on disk : 0.8 MB
Total memory allocated : 5.6 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -262.795992Ha -0.7982394Ha 1.65E-01 0.1m 1
Ef -262.769874Ha -0.7721221Ha 1.36E-01 0.1m 2
Ef -262.731134Ha -0.7333823Ha 7.22E-02 0.1m 3
Ef -262.723678Ha -0.7259255Ha 3.50E-02 0.1m 4
Ef -262.722211Ha -0.7244585Ha 1.93E-02 0.1m 5
Ef -262.721602Ha -0.7238500Ha 8.15E-03 0.1m 6
Ef -262.721375Ha -0.7236224Ha 3.83E-03 0.1m 7
Ef -262.721323Ha -0.7235711Ha 1.29E-03 0.1m 8
Ef -262.721315Ha -0.7235629Ha 8.18E-04 0.1m 9
Ef -262.721312Ha -0.7235597Ha 3.14E-04 0.1m 10
Ef -262.721311Ha -0.7235592Ha 9.00E-05 0.1m 11
Ef -262.721311Ha -0.7235592Ha 5.31E-05 0.1m 12
Ef -262.721311Ha -0.7235591Ha 1.33E-05 0.1m 13
Ef -262.721311Ha -0.7235591Ha 1.12E-05 0.1m 14
Ef -262.721311Ha -0.7235591Ha 3.30E-06 0.1m 15
Ef -262.721311Ha -0.7235591Ha 2.07E-06 0.1m 16
Ef -262.721311Ha -0.7235591Ha 9.09E-07 0.1m 17
Message: SCF converged
Energy of Highest Occupied Molecular Orbital: -0.18067Ha -4.916eV
Energy of Lowest Unoccupied Molecular Orbital: -0.10708Ha -2.914eV
HOMO is orbital number 16
LUMO is orbital number 17
DFT-D corrected derivatives:
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -3.041196 0.023280 1.824905 -0.029485 -0.329655 -0.273145
df O -3.037540 1.805447 3.247859 0.009621 0.025947 0.023883
df H -1.278400 0.000640 0.231700 0.004755 -0.003435 -0.012164
df H -4.831218 -1.509174 2.132919 -0.000899 -0.006068 -0.010662
df O -4.196992 -2.600327 0.576808 0.031227 0.167554 0.125967
df O -2.004691 -1.722385 -0.627152 -0.015219 0.145658 0.146122
df binding energy -0.7266350Ha -19.77275eV -455.979kcal/mol
Energy components:
Sum of atomic energies = -261.9977522Ha
Kinetic = -2.0798699Ha
Electrostatic = 0.6721426Ha
Exchange-correlation = 0.3987291Ha
Spin polarization = 0.2854390Ha
DFT-D correction = -0.0030759Ha
=====================
Total DFT-D energy = -262.7243872Ha
Total Energy Binding E Time Iter
Ef -262.724387Ha -0.7266350Ha 0.1m 18
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 0.193266 -0.72663497
Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel
or set "Occupation Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 2:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 3:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 4:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 5:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 6:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 7:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
Errors from parallel task 8:
Error: SCF iterations not converged in 500 iterations
DELTE = 1.000000000000000E-008
DMol3.pl message: DMol3 job finished in 0 hr 0 min 30 sec.
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发表于 Post on 2025-4-26 11:23:00
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