/usr/share/viewmol/examples/reaction/h2o.outmol is in viewmol 2.4.1-23.
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************************************************************
D M o l ^ 3 version 3.9 compiled on Nov 17 1998 18:33:27
************************************************************
============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 1998 by Molecular Simulations, Inc.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508-517 (1990).
DMol^3 is available from MSI in the Cerius^2 program suite.
===========================================================
DATE: Jan 18 12:03:57 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: h2o.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
O -1.02045255368242 0.00000000000000 0.00000000000000
H 1.02045255368242 0.00000000000000 0.00000000000000
H -1.70075414464347 0.00000000000000 1.92418373436487
$end
______________________________________________________________________>8
N_atoms = 3 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: H2O <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
SCF_Density_Convergence 0.00000100 <--
SCF_Charge_Mixing 0.20000000 10.00000000 <--
SCF_DIIS 6 <--
SCF_Iterations 50 <--
SCF_Number_Bad_Steps 13 <--
SCF_Direct on <--
SCF_Restart off <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Warning: molecule has been put into center of mass coordinate system
Warning: molecule has been rotated to standard orientation
Symmetry group of the molecule: c2v
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Oxygen nbas= 2 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Point group symmetry c2v symmetry orbital prototypes generated (SYMDEC)
Point group symmetry c2v for vibrations (Symdec)
Symmetry orbitals
n norb representation
1 11 A1.1
2 2 A2.1
3 7 B1.1
4 4 B2.1
total number of valence orbitals: 24
molecule charge= 0.0 active electron number= 10.0
including core= 10.0 (without charge= 10.0)
Integration points and checksum: 1274 10.000005 61
extra disk use on option Direct_scf off= 0.8Mbytes
real array elements, matrices vectors etc: 38874 0.3Mbytes
min recommended for all-incl workspace: 181862 1.4Mbytes
total reserved : 483366 3.7Mbytes
integer array elements : 14079 0.1Mbytes
++ Entering Optimization Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -75.957788Ha -0.4755437Ha 1.71E-01 0.047m 1
Ef -75.904112Ha -0.4218682Ha 8.66E-02 0.051m 2
Ef -75.893132Ha -0.4108880Ha 6.25E-02 0.054m 3
Ef -75.886686Ha -0.4044424Ha 7.24E-03 0.057m 4
Ef -75.886588Ha -0.4043436Ha 1.24E-03 0.061m 5
Ef -75.886584Ha -0.4043400Ha 1.53E-04 0.064m 6
Ef -75.886584Ha -0.4043399Ha 2.63E-05 0.068m 7
Ef -75.886584Ha -0.4043400Ha 3.27E-06 0.071m 8
Ef -75.886584Ha -0.4043400Ha 1.52E-08 0.074m 9
Energy of Highest Occupied Molecular Orbital -0.25092Ha -6.828eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.616557 -506.583 2.000
2 + 2 A1.1 -0.871815 -23.723 2.000
3 + 1 B1.1 -0.451662 -12.290 2.000
4 + 3 A1.1 -0.320953 -8.734 2.000
5 + 1 B2.1 -0.250922 -6.828 2.000
6 + 4 A1.1 -0.030836 -0.839 0.000
7 + 2 B1.1 0.045537 1.239 0.000
8 + 5 A1.1 0.437207 11.897 0.000
10 + 2 B2.1 0.523838 14.254 0.000
14 + 1 A2.1 1.063849 28.949 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.785545 0.000000 0.000000 -0.067856
df H 1.666392 0.000000 0.392772 0.065921 0.000000 0.033928
df H -1.666392 0.000000 0.392772 -0.065921 0.000000 0.033928
df binding energy -0.4043400Ha -11.00266eV -253.732kcal/mol
Total Energy Binding E Time Iter
Ef -75.886584Ha -0.4043400Ha 0.084m 10
IMDF = 1
Atom name array:
O1 H2 H3
printing connectivity for 3 atoms
1 2 3
---------
1: 0 1 1
2: 1 0 0
3: 1 0 0
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.415692
2 H 0.881816 0.000000 0.207846
3 H -0.881816 0.000000 0.207846
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.886584063
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.200000 0.500000
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
opt== Cycle Total Energy Energy change Max Gradient Max Displacement
opt== tolerance:....... 0.0000100 0.001000 0.001000
opt== 1 -75.8865841 0.0000000 0.103821 0.198651
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1443 9.999990 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.903963Ha -0.4217186Ha 2.83E-02 0.095m 1
Ef -75.903053Ha -0.4208093Ha 1.32E-02 0.099m 2
Ef -75.902825Ha -0.4205806Ha 2.24E-03 0.102m 3
Ef -75.902825Ha -0.4205805Ha 7.14E-04 0.106m 4
Ef -75.902819Ha -0.4205745Ha 2.65E-05 0.109m 5
Ef -75.902819Ha -0.4205747Ha 8.06E-07 0.113m 6
Energy of Highest Occupied Molecular Orbital -0.25816Ha -7.025eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.609107 -506.380 2.000
2 + 2 A1.1 -0.900977 -24.517 2.000
3 + 1 B1.1 -0.466572 -12.696 2.000
4 + 3 A1.1 -0.335044 -9.117 2.000
5 + 1 B2.1 -0.258163 -7.025 2.000
6 + 4 A1.1 -0.011811 -0.321 0.000
7 + 2 B1.1 0.070145 1.909 0.000
8 + 5 A1.1 0.463192 12.604 0.000
10 + 2 B2.1 0.523467 14.244 0.000
14 + 1 A2.1 1.083306 29.478 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.779747 0.000000 0.000000 -0.033677
df H 1.497882 0.000000 0.389873 0.023041 0.000000 0.016839
df H -1.497882 0.000000 0.389873 -0.023041 0.000000 0.016839
df binding energy -0.4205747Ha -11.44442eV -263.920kcal/mol
Total Energy Binding E Time Iter
Ef -75.902819Ha -0.4205747Ha 0.123m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 2
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.412624
2 H 0.792645 0.000000 0.206312
3 H -0.792645 0.000000 0.206312
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.902818764
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.209273 0.320731
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 2 -75.9028188 -0.0162347 0.040339 0.123922
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1500 9.999991 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.905010Ha -0.4227663Ha 1.85E-02 0.133m 1
Ef -75.904648Ha -0.4224042Ha 9.00E-03 0.137m 2
Ef -75.904553Ha -0.4223086Ha 1.31E-03 0.141m 3
Ef -75.904557Ha -0.4223129Ha 4.24E-04 0.145m 4
Ef -75.904554Ha -0.4223095Ha 1.24E-05 0.148m 5
Ef -75.904554Ha -0.4223096Ha 3.59E-07 0.152m 6
Energy of Highest Occupied Molecular Orbital -0.26237Ha -7.139eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.602658 -506.204 2.000
2 + 2 A1.1 -0.920087 -25.037 2.000
3 + 1 B1.1 -0.481006 -13.089 2.000
4 + 3 A1.1 -0.338923 -9.223 2.000
5 + 1 B2.1 -0.262366 -7.139 2.000
6 + 4 A1.1 -0.001345 -0.037 0.000
7 + 2 B1.1 0.085328 2.322 0.000
8 + 5 A1.1 0.473067 12.873 0.000
9 + 2 B2.1 0.522865 14.228 0.000
14 + 1 A2.1 1.091979 29.714 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.748267 0.000000 0.000000 0.011933
df H 1.423552 0.000000 0.374134 -0.011873 0.000000 -0.005967
df H -1.423552 0.000000 0.374134 0.011873 0.000000 -0.005967
df binding energy -0.4223096Ha -11.49163eV -265.009kcal/mol
Total Energy Binding E Time Iter
Ef -75.904554Ha -0.4223096Ha 0.163m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 3
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395966
2 H 0.753311 0.000000 0.197983
3 H -0.753311 0.000000 0.197983
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904553641
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.209484 0.476431
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 3 -75.9045536 -0.0017349 0.018410 0.037756
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999988 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904934Ha -0.4226899Ha 5.56E-03 0.172m 1
Ef -75.904877Ha -0.4226326Ha 2.73E-03 0.176m 2
Ef -75.904857Ha -0.4226128Ha 4.83E-04 0.180m 3
Ef -75.904853Ha -0.4226087Ha 1.35E-04 0.183m 4
Ef -75.904854Ha -0.4226096Ha 1.97E-06 0.187m 5
Ef -75.904854Ha -0.4226096Ha 2.62E-07 0.191m 6
Energy of Highest Occupied Molecular Orbital -0.26088Ha -7.099eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.604352 -506.250 2.000
2 + 2 A1.1 -0.913447 -24.856 2.000
3 + 1 B1.1 -0.477786 -13.001 2.000
4 + 3 A1.1 -0.336310 -9.151 2.000
5 + 1 B2.1 -0.260880 -7.099 2.000
6 + 4 A1.1 -0.004266 -0.116 0.000
7 + 2 B1.1 0.080766 2.198 0.000
8 + 5 A1.1 0.470951 12.815 0.000
9 + 2 B2.1 0.523261 14.239 0.000
14 + 1 A2.1 1.086970 29.578 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.751552 0.000000 0.000000 -0.002702
df H 1.453590 0.000000 0.375776 0.001035 0.000000 0.001351
df H -1.453590 0.000000 0.375776 -0.001035 0.000000 0.001351
df binding energy -0.4226096Ha -11.49980eV -265.197kcal/mol
Total Energy Binding E Time Iter
Ef -75.904854Ha -0.4226096Ha 0.201m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 4
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.397704
2 H 0.769207 0.000000 0.198852
3 H -0.769207 0.000000 0.198852
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904853642
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.202457 0.541821
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 4 -75.9048536 -0.0003000 0.002328 0.004471
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999991 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904864Ha -0.4226199Ha 7.13E-04 0.211m 1
Ef -75.904866Ha -0.4226219Ha 3.37E-04 0.214m 2
Ef -75.904867Ha -0.4226233Ha 3.13E-05 0.218m 3
Ef -75.904867Ha -0.4226234Ha 1.12E-05 0.221m 4
Ef -75.904867Ha -0.4226234Ha 3.58E-07 0.225m 5
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.604015 -506.241 2.000
2 + 2 A1.1 -0.913942 -24.870 2.000
3 + 1 B1.1 -0.478777 -13.028 2.000
4 + 3 A1.1 -0.335958 -9.142 2.000
5 + 1 B2.1 -0.260980 -7.102 2.000
6 + 4 A1.1 -0.003839 -0.104 0.000
7 + 2 B1.1 0.081294 2.212 0.000
8 + 5 A1.1 0.471393 12.827 0.000
9 + 2 B2.1 0.523260 14.239 0.000
14 + 1 A2.1 1.086580 29.567 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.748149 0.000000 0.000000 -0.000500
df H 1.453543 0.000000 0.374074 0.000024 0.000000 0.000250
df H -1.453543 0.000000 0.374074 -0.000024 0.000000 0.000250
df binding energy -0.4226234Ha -11.50017eV -265.205kcal/mol
Total Energy Binding E Time Iter
Ef -75.904867Ha -0.4226234Ha 0.235m 6
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 5
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395903
2 H 0.769181 0.000000 0.197952
3 H -0.769181 0.000000 0.197952
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904867423
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.163681 0.546888
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 5 -75.9048674 -0.0000138 0.000336 0.002195
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999992 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904868Ha -0.4226242Ha 1.37E-04 0.245m 1
Ef -75.904869Ha -0.4226247Ha 6.74E-05 0.248m 2
Ef -75.904869Ha -0.4226250Ha 4.20E-06 0.252m 3
Ef -75.904869Ha -0.4226250Ha 3.82E-07 0.255m 4
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.603926 -506.239 2.000
2 + 2 A1.1 -0.913958 -24.870 2.000
3 + 1 B1.1 -0.479085 -13.037 2.000
4 + 3 A1.1 -0.335744 -9.136 2.000
5 + 1 B2.1 -0.260980 -7.102 2.000
6 + 4 A1.1 -0.003752 -0.102 0.000
7 + 2 B1.1 0.081378 2.214 0.000
8 + 5 A1.1 0.471500 12.830 0.000
9 + 2 B2.1 0.523269 14.239 0.000
14 + 1 A2.1 1.086292 29.560 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.000000 0.000000 0.000001
df H 1.454358 0.000000 0.373436 -0.000040 0.000000 -0.000001
df H -1.454358 0.000000 0.373436 0.000040 0.000000 -0.000001
df binding energy -0.4226250Ha -11.50022eV -265.206kcal/mol
Total Energy Binding E Time Iter
Ef -75.904869Ha -0.4226250Ha 0.265m 5
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 6
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395227
2 H 0.769613 0.000000 0.197614
3 H -0.769613 0.000000 0.197614
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904869063
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.145244 0.574937
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 6 -75.9048691 -0.0000016 0.000045 0.000261
++ Entering Properties Section ++
Charge partitioning by Hirshfeld method:
O 1 charge -0.3227
H 2 charge 0.1613
symmetry unique atoms: 1 2
dipole moment vector (au): 0.00000 0.00000 0.81103
dipole magnitude: 0.81103 au 2.0614 debye
Mulliken Population analysis
Mulliken atomic charges:
charge spin
O( 1) -0.557 0.000
H( 2) 0.279 0.000
H( 3) 0.279 0.000
Plotting output:
property: file name:
orbital 5 4 + B2 -0.2610 2.00 h2o_homo.grd
orbital 6 1 + A1 -0.0038 0.00 h2o_lumo.grd
grid specifications: I_dim, origin, n_intervals to corner:
3 -5.0245 -3.6283 -4.5132 25 -5.0245 -3.6283 4.1660
25 -5.0245 3.9306 -4.5132 25 5.4432 -3.6283 -4.5132
===========================================================
DATE: Jan 18 12:04:21 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: h2o.incoor
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
O 0.00000000000000 0.00000000000000 -0.74687150166315
H 1.45435846913642 0.00000000000000 0.37343575083158
H -1.45435846913642 0.00000000000000 0.37343575083158
$end
______________________________________________________________________>8
N_atoms = 3 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: H2O <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
SCF_Density_Convergence 0.00000100 <--
SCF_Charge_Mixing 0.20000000 10.00000000 <--
SCF_DIIS 6 <--
SCF_Iterations 50 <--
SCF_Number_Bad_Steps 13 <--
SCF_Direct on <--
SCF_Restart off <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Symmetry group of the molecule: c2v
Hessian retrieved from file
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Oxygen nbas= 2 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Symmetry orbitals
n norb representation
1 24 a
total number of valence orbitals: 24
molecule charge= 0.0 active electron number= 10.0
including core= 10.0 (without charge= 10.0)
Integration points and checksum: 4715 9.999992 194
extra disk use on option Direct_scf off= 1.6Mbytes
real array elements, matrices vectors etc: 75031 0.6Mbytes
min recommended for all-incl workspace: 246719 1.9Mbytes
total reserved : 548671 4.2Mbytes
integer array elements : 22457 0.1Mbytes
++ Entering Scf Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -75.988606Ha -0.5063622Ha 1.87E-01 0.024m 1
Ef -75.927298Ha -0.4450543Ha 9.62E-02 0.035m 2
Ef -75.909829Ha -0.4275852Ha 5.36E-02 0.045m 3
Ef -75.904908Ha -0.4226643Ha 4.47E-03 0.055m 4
Ef -75.904871Ha -0.4226273Ha 8.65E-04 0.066m 5
Ef -75.904870Ha -0.4226259Ha 2.15E-04 0.076m 6
Ef -75.904869Ha -0.4226249Ha 1.14E-05 0.087m 7
Ef -75.904869Ha -0.4226250Ha 7.92E-07 0.097m 8
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 a -18.603926 -506.239 2.000
2 + 2 a -0.913959 -24.870 2.000
3 + 3 a -0.479085 -13.037 2.000
4 + 4 a -0.335744 -9.136 2.000
5 + 5 a -0.260979 -7.102 2.000
6 + 6 a -0.003752 -0.102 0.000
7 + 7 a 0.081378 2.214 0.000
Orbital occupation is:
5 a (2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.000000 0.000000 0.000002
df H 1.454358 0.000000 0.373436 -0.000040 0.000000 -0.000001
df H -1.454358 0.000000 0.373436 0.000040 0.000000 -0.000001
df binding energy -0.4226250Ha -11.50022eV -265.206kcal/mol
Total Energy Binding E Time Iter
Ef -75.904869Ha -0.4226250Ha 0.148m 9
++ Entering Vibrations Section ++
symmetry unique atoms: 1 2
dipole moment vector (au): 0.00000 0.00000 0.81102
dipole magnitude: 0.81102 au 2.0614 debye
Harmonic frequencies will be computed by finite differences.
Number of displacements per atom is: 2
Step size for finite differences is: 0.010000 Bohrs
finite difference step for: atom 1 coordinate 1 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904837Ha -0.4225929Ha 8.05E-04 0.2m 1
Ef -75.904837Ha -0.4225925Ha 6.15E-04 0.2m 2
Ef -75.904836Ha -0.4225920Ha 9.25E-05 0.2m 3
Ef -75.904836Ha -0.4225922Ha 1.38E-05 0.2m 4
Ef -75.904836Ha -0.4225920Ha 8.65E-06 0.2m 5
Ef -75.904836Ha -0.4225921Ha 2.83E-07 0.2m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.010000 0.000000 -0.746872 0.006585 0.000000 0.000092
df H 1.454358 0.000000 0.373436 -0.003371 0.000000 -0.002597
df H -1.454358 0.000000 0.373436 -0.003214 0.000000 0.002505
df binding energy -0.4225921Ha -11.49932eV -265.186kcal/mol
Ef -75.904836Ha -0.4225921Ha 0.3m 7
dipole moment vector (au): -0.00552 0.00000 0.81103
dipole magnitude: 0.81105 au 2.0615 debye
finite difference step for: atom 1 coordinate 1 step 2
using symmetry related derivatives, trans 2 atom 1 step 0.010 0.000 0.000
finite difference step for: atom 1 coordinate 2 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904870Ha -0.4226260Ha 8.59E-04 0.3m 1
Ef -75.904870Ha -0.4226256Ha 6.57E-04 0.3m 2
Ef -75.904869Ha -0.4226253Ha 9.85E-05 0.3m 3
Ef -75.904869Ha -0.4226250Ha 2.55E-05 0.3m 4
Ef -75.904869Ha -0.4226252Ha 7.30E-06 0.3m 5
Ef -75.904869Ha -0.4226251Ha 3.54E-07 0.4m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.010000 -0.746872 0.000000 -0.000032 -0.000017
df H 1.454358 0.000000 0.373436 -0.000031 0.000016 0.000009
df H -1.454358 0.000000 0.373436 0.000031 0.000016 0.000009
df binding energy -0.4226251Ha -11.50022eV -265.207kcal/mol
Ef -75.904869Ha -0.4226251Ha 0.4m 7
dipole moment vector (au): 0.00000 -0.00723 0.81101
dipole magnitude: 0.81104 au 2.0615 debye
finite difference step for: atom 1 coordinate 2 step 2
using symmetry related derivatives, trans 2 atom 1 step 0.000 0.010 0.000
finite difference step for: atom 1 coordinate 3 step 1
Integration points and checksum: 4715 9.999996 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904853Ha -0.4226091Ha 1.40E-03 0.4m 1
Ef -75.904856Ha -0.4226118Ha 6.92E-04 0.4m 2
Ef -75.904858Ha -0.4226141Ha 7.09E-05 0.5m 3
Ef -75.904858Ha -0.4226144Ha 2.21E-05 0.5m 4
Ef -75.904858Ha -0.4226143Ha 8.25E-07 0.5m 5
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.736872 0.000000 0.000000 0.004304
df H 1.454358 0.000000 0.373436 -0.002033 0.000000 -0.002152
df H -1.454358 0.000000 0.373436 0.002033 0.000000 -0.002152
df binding energy -0.4226143Ha -11.49992eV -265.200kcal/mol
Ef -75.904858Ha -0.4226143Ha 0.5m 6
dipole moment vector (au): 0.00000 0.00000 0.80689
dipole magnitude: 0.80689 au 2.0509 debye
finite difference step for: atom 1 coordinate 3 step 2
Integration points and checksum: 4715 9.999987 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904865Ha -0.4226214Ha 2.76E-03 0.6m 1
Ef -75.904846Ha -0.4226015Ha 1.30E-03 0.6m 2
Ef -75.904837Ha -0.4225930Ha 1.18E-04 0.6m 3
Ef -75.904837Ha -0.4225926Ha 4.25E-05 0.6m 4
Ef -75.904837Ha -0.4225929Ha 1.32E-06 0.6m 5
Ef -75.904837Ha -0.4225929Ha 5.95E-08 0.6m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.756872 0.000000 0.000000 -0.004265
df H 1.454358 0.000000 0.373436 0.001896 0.000000 0.002133
df H -1.454358 0.000000 0.373436 -0.001896 0.000000 0.002133
df binding energy -0.4225929Ha -11.49934eV -265.186kcal/mol
Ef -75.904837Ha -0.4225929Ha 0.7m 7
dipole moment vector (au): 0.00000 0.00000 0.81512
dipole magnitude: 0.81512 au 2.0718 debye
finite difference step for: atom 2 coordinate 1 step 1
Integration points and checksum: 4715 9.999991 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904843Ha -0.4225990Ha 7.32E-04 0.7m 1
Ef -75.904845Ha -0.4226008Ha 4.36E-04 0.7m 2
Ef -75.904845Ha -0.4226014Ha 1.39E-04 0.7m 3
Ef -75.904846Ha -0.4226021Ha 2.72E-05 0.7m 4
Ef -75.904846Ha -0.4226021Ha 1.59E-06 0.7m 5
Ef -75.904846Ha -0.4226021Ha 2.49E-07 0.7m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.003254 0.000000 -0.001914
df H 1.464358 0.000000 0.373436 0.003481 0.000000 0.002211
df H -1.454358 0.000000 0.373436 -0.000227 0.000000 -0.000296
df binding energy -0.4226021Ha -11.49959eV -265.192kcal/mol
Ef -75.904846Ha -0.4226021Ha 0.8m 7
dipole moment vector (au): 0.00276 0.00000 0.81041
dipole magnitude: 0.81042 au 2.0599 debye
finite difference step for: atom 2 coordinate 1 step 2
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904853Ha -0.4226087Ha 1.84E-03 0.8m 1
Ef -75.904855Ha -0.4226106Ha 1.03E-03 0.8m 2
Ef -75.904854Ha -0.4226104Ha 3.13E-04 0.8m 3
Ef -75.904857Ha -0.4226126Ha 6.31E-05 0.8m 4
Ef -75.904856Ha -0.4226123Ha 4.39E-06 0.8m 5
Ef -75.904856Ha -0.4226123Ha 1.06E-06 0.9m 6
Ef -75.904856Ha -0.4226123Ha 7.87E-08 0.9m 7
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.003331 0.000000 0.002003
df H 1.444358 0.000000 0.373436 -0.003642 0.000000 -0.002299
df H -1.454358 0.000000 0.373436 0.000311 0.000000 0.000296
df binding energy -0.4226123Ha -11.49987eV -265.199kcal/mol
Ef -75.904856Ha -0.4226123Ha 0.9m 8
dipole moment vector (au): -0.00276 0.00000 0.81163
dipole magnitude: 0.81164 au 2.0630 debye
finite difference step for: atom 2 coordinate 2 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904875Ha -0.4226309Ha 9.48E-04 0.9m 1
Ef -75.904871Ha -0.4226271Ha 5.39E-04 1.0m 2
Ef -75.904870Ha -0.4226263Ha 1.79E-04 1.0m 3
Ef -75.904869Ha -0.4226249Ha 3.22E-05 1.0m 4
Ef -75.904869Ha -0.4226251Ha 2.24E-06 1.0m 5
Ef -75.904869Ha -0.4226251Ha 6.13E-07 1.0m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.000011 0.000016 -0.000007
df H 1.454358 0.010000 0.373436 -0.000028 -0.000017 0.000008
df H -1.454358 0.000000 0.373436 0.000040 0.000001 -0.000001
df binding energy -0.4226251Ha -11.50022eV -265.207kcal/mol
Ef -75.904869Ha -0.4226251Ha 1.0m 7
dipole moment vector (au): 0.00000 0.00362 0.81102
dipole magnitude: 0.81103 au 2.0614 debye
finite difference step for: atom 2 coordinate 2 step 2
using symmetry related derivatives, trans 3 atom 2 step 0.000 0.010 0.000
finite difference step for: atom 2 coordinate 3 step 1
Integration points and checksum: 4715 9.999989 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904859Ha -0.4226145Ha 7.91E-04 1.1m 1
Ef -75.904855Ha -0.4226112Ha 4.41E-04 1.1m 2
Ef -75.904854Ha -0.4226101Ha 1.09E-04 1.1m 3
Ef -75.904853Ha -0.4226093Ha 2.28E-05 1.1m 4
Ef -75.904853Ha -0.4226094Ha 1.38E-06 1.1m 5
Ef -75.904853Ha -0.4226094Ha 3.90E-07 1.1m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.002519 0.000000 -0.002133
df H 1.454358 0.000000 0.383436 0.002188 0.000000 0.002038
df H -1.454358 0.000000 0.373436 0.000331 0.000000 0.000095
df binding energy -0.4226094Ha -11.49979eV -265.197kcal/mol
Ef -75.904853Ha -0.4226094Ha 1.2m 7
dipole moment vector (au): -0.00067 0.00000 0.81308
dipole magnitude: 0.81308 au 2.0667 debye
finite difference step for: atom 2 coordinate 3 step 2
Integration points and checksum: 4715 9.999994 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904859Ha -0.4226154Ha 1.52E-03 1.2m 1
Ef -75.904862Ha -0.4226179Ha 8.18E-04 1.2m 2
Ef -75.904863Ha -0.4226192Ha 1.66E-04 1.2m 3
Ef -75.904864Ha -0.4226203Ha 4.66E-05 1.2m 4
Ef -75.904864Ha -0.4226201Ha 2.44E-06 1.2m 5
Ef -75.904864Ha -0.4226201Ha 6.61E-07 1.3m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.002580 0.000000 0.002152
df H 1.454358 0.000000 0.363436 -0.002326 0.000000 -0.002055
df H -1.454358 0.000000 0.373436 -0.000254 0.000000 -0.000097
df binding energy -0.4226201Ha -11.50008eV -265.203kcal/mol
Ef -75.904864Ha -0.4226201Ha 1.3m 7
dipole moment vector (au): 0.00065 0.00000 0.80896
dipole magnitude: 0.80896 au 2.0562 debye
symmetry unique atom is 0
Projecting translations and rotations out
vibrational frequencies, intensities
mode au_amu cm-1 km/mol
7 0.302481 1554.9 88.18
8 0.726519 3734.7 11.61
9 0.750318 3857.0 76.28
Frequencies (cm-1) and normal modes
7: 1554.9 8: 3734.7 9: 3857.0
O x 0.0000 0.0000 -0.1432
y 0.0000 0.0000 0.0000
z -0.1439 -0.1030 0.0000
H x -0.2178 0.3043 0.2854
y 0.0000 0.0000 0.0000
z 0.2867 0.2053 0.2198
H x 0.2178 -0.3043 0.2854
y 0.0000 0.0000 0.0000
z 0.2867 0.2053 -0.2198
*****************************************
Dipole derivatives wrt normal modes
mode dMu/dmode [a.u.]
7: 0.0000 0.0000 0.3000
8: 0.0000 0.0000 0.1089
9: 0.2791 0.0000 0.0000
Zero point vibrational energy: 13.076022 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Zero point vibrational energy: 13.076 kcal/mol
Atom 1 Element O Has Mass 15.99940
Atom 2 Element H Has Mass 1.00790
Atom 3 Element H Has Mass 1.00790
Molecular Mass: 18.015200 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2.24691 4.26374 6.51065
X 1.00000 0.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 0.00000 1.00000 0.00000
Rotational Symmetry Number is 2
(this Number is not used in calculation of Free Energy)
The Molecule is an Asymmetric Top
Symmetry Point Group c2v
H,Trans: 0.889 kcal/mol
H,Rot : 0.889 kcal/mol
H,pV : 0.592 kcal/mol
H,Vib - ZPVE: 0.002 kcal/mol
S,Trans: 34.609 cal/mol.K
S,Rot : 11.909 cal/mol.K with Symmetry Number: 1
S,Rot : 10.532 cal/mol.K with Symmetry Number: 2
S,Vib : 0.009 cal/mol.K
C,Trans: 4.968 cal/mol.K
C,Rot : 2.981 cal/mol.K
C,Vib : 0.062 cal/mol.K
===================================
H,Total - ZPVE: 2.372 kcal/mol
S,Total: 46.528 cal/mol.K
C,Total (p): 8.011 cal/mol.K
G,Total: -11.500 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT TEMPERATURE, T (K)
T Entropy Heat_Capacity Enthalpy Free_Energy
(K) S (cal/mol.K) Cp H (kcal/mol) G
(ZPVE is included)
________________________________________________________________
1 100.00 37.835 7.949 13.871 10.087
2 125.00 39.609 7.949 14.069 9.118
3 150.00 41.058 7.949 14.268 8.109
4 175.00 42.283 7.950 14.467 7.067
5 200.00 43.345 7.952 14.665 5.997
6 225.00 44.282 7.958 14.864 4.901
7 250.00 45.121 7.969 15.063 3.783
8 275.00 45.881 7.987 15.263 2.646
9 300.00 46.577 8.013 15.463 1.490
10 325.00 47.220 8.045 15.664 0.317
11 350.00 47.818 8.085 15.865 -0.871
12 375.00 48.377 8.132 16.068 -2.073
13 400.00 48.903 8.183 16.272 -3.289
14 425.00 49.401 8.238 16.477 -4.518
15 450.00 49.874 8.297 16.684 -5.759
16 475.00 50.324 8.358 16.892 -7.012
17 500.00 50.754 8.421 17.102 -8.275
18 525.00 51.167 8.486 17.313 -9.549
19 550.00 51.563 8.551 17.526 -10.834
20 575.00 51.944 8.616 17.741 -12.127
21 600.00 52.312 8.683 17.957 -13.431
22 625.00 52.668 8.749 18.175 -14.743
23 650.00 53.013 8.816 18.394 -16.064
24 675.00 53.347 8.884 18.616 -17.394
25 700.00 53.671 8.951 18.838 -18.731
26 725.00 53.986 9.019 19.063 -20.077
27 750.00 54.293 9.088 19.289 -21.430
28 775.00 54.592 9.157 19.518 -22.792
29 800.00 54.884 9.226 19.747 -24.160
30 825.00 55.169 9.296 19.979 -25.536
31 850.00 55.448 9.366 20.212 -26.918
32 875.00 55.720 9.436 20.447 -28.308
33 900.00 55.987 9.506 20.684 -29.704
34 925.00 56.248 9.577 20.922 -31.107
35 950.00 56.505 9.647 21.163 -32.517
36 975.00 56.756 9.718 21.405 -33.933
37 1000.00 57.003 9.788 21.649 -35.355
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time all done 1.30m 78.30s
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