/usr/share/viewmol/examples/reaction/no.outmol is in viewmol 2.4.1-20.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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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: Aug 29 14:06:56 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: reaction.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
N 0.00000000000000 0.00000000000000 0.00000000000000
O 2.53412366939606 0.00000000000000 0.00000000000000
$end
______________________________________________________________________>8
N_atoms = 2 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: NO <--
<--
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: c*v
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Nitrogen nbas= 1 z= 7. 7 radial functions, spin energy= -0.111Ha
n=1 L=0 occ= 2.00 e= -14.011051Ha -381.2602eV
n=2 L=0 occ= 2.00 e= -0.675807Ha -18.3897eV
n=2 L=1 occ= 3.00 e= -0.265965Ha -7.2373eV
n=2 L=0 occ= 0.00 e= -1.795626Ha -48.8615eV
n=2 L=1 occ= 0.00 e= -1.382607Ha -37.6227eV
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
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 c4v symmetry orbital prototypes generated (SYMDEC)
Point group symmetry c4v for vibrations (Symdec)
Symmetry orbitals
n norb representation
1 12 A1.1
2 2 B1.1
3 2 B2.1
4 6 E.1
5 6 E.2
total number of valence orbitals: 28
molecule charge= 0.0 active electron number= 15.0
including core= 15.0 (without charge= 15.0)
Integration points and checksum: 794 15.000015 35
extra disk use on option Direct_scf off= 0.8Mbytes
real array elements, matrices vectors etc: 34504 0.3Mbytes
min recommended for all-incl workspace: 191738 1.5Mbytes
total reserved : 543418 4.1Mbytes
integer array elements : 11927 0.0Mbytes
++ Entering Optimization Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -128.925906Ha -0.2666948Ha 1.06E-01 0.059m 1
Ef -128.920969Ha -0.2617583Ha 6.53E-02 0.061m 2
Ef -128.927273Ha -0.2680623Ha 1.03E-01 0.063m 3
Ef -128.918247Ha -0.2590362Ha 6.76E-03 0.066m 4
Ef -128.918203Ha -0.2589916Ha 1.15E-03 0.068m 5
Ef -128.918201Ha -0.2589897Ha 9.48E-05 0.070m 6
Ef -128.918200Ha -0.2589895Ha 4.61E-05 0.072m 7
Ef -128.918200Ha -0.2589895Ha 6.67E-06 0.075m 8
Ef -128.918200Ha -0.2589895Ha 1.39E-06 0.077m 9
Ef -128.918200Ha -0.2589895Ha 1.37E-07 0.079m 10
Energy of Highest Occupied Molecular Orbital -0.20812Ha -5.663eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.752532 -510.283 2.000
2 + 2 A1.1 -14.030840 -381.799 2.000
3 + 3 A1.1 -1.035045 -28.165 2.000
4 + 4 A1.1 -0.641801 -17.464 2.000
5 + 5 A1.1 -0.424785 -11.559 2.000
6 + 1 E.1 -0.417181 -11.352 2.000
8 + 2 E.1 -0.208125 -5.663 0.500
10 + 6 A1.1 0.071138 1.936 0.000
12 + 3 E.1 0.375536 10.219 0.000
21 + 1 B1.1 1.218752 33.164 0.000
22 + 1 B2.1 1.219026 33.171 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.267062 0.000000 0.000000 -0.196456
df O 0.000000 0.000000 1.267062 0.000000 0.000000 0.196456
df binding energy -0.2589895Ha -7.04747eV -162.522kcal/mol
Total Energy Binding E Time Iter
Ef -128.918200Ha -0.2589895Ha 0.085m 11
IMDF = 1
Atom name array:
N1 O2
printing connectivity for 2 atoms
1 2
------
1: 0 1
2: 1 0
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.000000 0.000000 -0.670500
2 O 0.000000 0.000000 0.670500
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.918200411
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
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 -128.9182004 0.0000000 0.196456 0.300000
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 781 15.000014 35
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962640Ha -0.3034288Ha 4.33E-02 0.091m 1
Ef -128.961293Ha -0.3020823Ha 2.34E-02 0.093m 2
Ef -128.962211Ha -0.3030002Ha 3.74E-02 0.095m 3
Ef -128.960764Ha -0.3015527Ha 4.95E-03 0.097m 4
Ef -128.960733Ha -0.3015221Ha 3.13E-04 0.100m 5
Ef -128.960732Ha -0.3015216Ha 4.97E-05 0.102m 6
Ef -128.960732Ha -0.3015216Ha 1.88E-05 0.104m 7
Ef -128.960732Ha -0.3015216Ha 2.11E-06 0.107m 8
Ef -128.960732Ha -0.3015216Ha 7.33E-08 0.109m 9
Energy of Highest Occupied Molecular Orbital -0.16139Ha -4.392eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.746545 -510.120 2.000
2 + 2 A1.1 -14.001681 -381.005 2.000
3 + 3 A1.1 -1.131015 -30.776 2.000
4 + 4 A1.1 -0.612972 -16.680 2.000
5 + 1 E.1 -0.460827 -12.540 2.000
7 + 5 A1.1 -0.426937 -11.618 2.000
8 + 2 E.1 -0.161388 -4.392 0.500
10 + 6 A1.1 0.184677 5.025 0.000
11 + 3 E.1 0.366031 9.960 0.000
18 + 1 B1.1 1.164961 31.700 0.000
19 + 1 B2.1 1.165403 31.712 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.117062 0.000000 0.000000 -0.053673
df O 0.000000 0.000000 1.117062 0.000000 0.000000 0.053673
df binding energy -0.3015216Ha -8.20482eV -189.211kcal/mol
Total Energy Binding E Time Iter
Ef -128.960732Ha -0.3015216Ha 0.113m 10
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 N 0.000000 0.000000 -0.591123
2 O 0.000000 0.000000 0.591123
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.960732475
Hessian Updated using BFGS Update
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.475943
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 -128.9607325 -0.0425321 0.053673 0.111372
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 821 15.000007 35
Total Energy Binding E Cnvgnce Time Iter
Ef -128.960894Ha -0.3016828Ha 1.76E-02 0.119m 1
Ef -128.960665Ha -0.3014544Ha 1.07E-02 0.121m 2
Ef -128.960796Ha -0.3015846Ha 1.49E-02 0.124m 3
Ef -128.960580Ha -0.3013687Ha 2.62E-03 0.126m 4
Ef -128.960572Ha -0.3013615Ha 1.54E-04 0.128m 5
Ef -128.960572Ha -0.3013612Ha 1.19E-05 0.130m 6
Ef -128.960572Ha -0.3013612Ha 5.76E-06 0.133m 7
Ef -128.960572Ha -0.3013612Ha 2.72E-07 0.135m 8
Energy of Highest Occupied Molecular Orbital -0.13933Ha -3.791eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.743608 -510.040 2.000
2 + 2 A1.1 -13.989228 -380.666 2.000
3 + 3 A1.1 -1.172952 -31.918 2.000
4 + 4 A1.1 -0.602911 -16.406 2.000
5 + 1 E.1 -0.481227 -13.095 2.000
7 + 5 A1.1 -0.426746 -11.612 2.000
8 + 2 E.1 -0.139329 -3.791 0.500
10 + 6 A1.1 0.207464 5.645 0.000
11 + 3 E.1 0.359347 9.778 0.000
18 + 1 B1.1 1.144640 31.147 0.000
19 + 1 B2.1 1.144697 31.149 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.061376 0.000000 0.000000 0.067524
df O 0.000000 0.000000 1.061376 0.000000 0.000000 -0.067524
df binding energy -0.3013612Ha -8.20046eV -189.111kcal/mol
Total Energy Binding E Time Iter
Ef -128.960572Ha -0.3013612Ha 0.140m 9
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 N 0.000000 0.000000 -0.561656
2 O 0.000000 0.000000 0.561656
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.960572073
Hessian Updated using BFGS Update
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
1.088211
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 -128.9605721 0.0001604 0.067524 0.061813
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 794 15.000013 35
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962471Ha -0.3032600Ha 9.93E-03 0.146m 1
Ef -128.962381Ha -0.3031698Ha 6.02E-03 0.148m 2
Ef -128.962396Ha -0.3031850Ha 9.55E-03 0.150m 3
Ef -128.962308Ha -0.3030967Ha 1.46E-03 0.152m 4
Ef -128.962305Ha -0.3030939Ha 1.21E-04 0.154m 5
Ef -128.962305Ha -0.3030940Ha 7.98E-06 0.157m 6
Ef -128.962305Ha -0.3030940Ha 3.73E-06 0.159m 7
Ef -128.962305Ha -0.3030940Ha 1.18E-07 0.161m 8
Energy of Highest Occupied Molecular Orbital -0.15191Ha -4.134eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.745260 -510.085 2.000
2 + 2 A1.1 -13.996182 -380.856 2.000
3 + 3 A1.1 -1.149270 -31.273 2.000
4 + 4 A1.1 -0.608399 -16.555 2.000
5 + 1 E.1 -0.469568 -12.778 2.000
7 + 5 A1.1 -0.426897 -11.616 2.000
8 + 2 E.1 -0.151906 -4.134 0.500
10 + 6 A1.1 0.196055 5.335 0.000
11 + 3 E.1 0.363288 9.886 0.000
18 + 1 B1.1 1.155857 31.452 0.000
19 + 1 B2.1 1.156249 31.463 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.092282 0.000000 0.000000 -0.006299
df O 0.000000 0.000000 1.092282 0.000000 0.000000 0.006299
df binding energy -0.3030940Ha -8.24761eV -190.198kcal/mol
Total Energy Binding E Time Iter
Ef -128.962305Ha -0.3030940Ha 0.166m 9
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 N 0.000000 0.000000 -0.578011
2 O 0.000000 0.000000 0.578011
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.962304879
Hessian Updated using BFGS Update
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
1.194292
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 -128.9623049 -0.0017328 0.006299 0.005274
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 794 15.000013 35
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962326Ha -0.3031147Ha 8.40E-04 0.171m 1
Ef -128.962326Ha -0.3031152Ha 5.02E-04 0.174m 2
Ef -128.962329Ha -0.3031179Ha 7.91E-04 0.176m 3
Ef -128.962328Ha -0.3031174Ha 1.16E-04 0.178m 4
Ef -128.962328Ha -0.3031175Ha 9.19E-06 0.180m 5
Ef -128.962328Ha -0.3031174Ha 5.93E-07 0.182m 6
Energy of Highest Occupied Molecular Orbital -0.15087Ha -4.105eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.745119 -510.081 2.000
2 + 2 A1.1 -13.995590 -380.840 2.000
3 + 3 A1.1 -1.151252 -31.327 2.000
4 + 4 A1.1 -0.607920 -16.542 2.000
5 + 1 E.1 -0.470529 -12.804 2.000
7 + 5 A1.1 -0.426888 -11.616 2.000
8 + 2 E.1 -0.150865 -4.105 0.500
10 + 6 A1.1 0.197136 5.364 0.000
11 + 3 E.1 0.362975 9.877 0.000
18 + 1 B1.1 1.154887 31.426 0.000
19 + 1 B2.1 1.155275 31.437 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.089645 0.000000 0.000000 -0.000667
df O 0.000000 0.000000 1.089645 0.000000 0.000000 0.000667
df binding energy -0.3031174Ha -8.24825eV -190.213kcal/mol
Total Energy Binding E Time Iter
Ef -128.962328Ha -0.3031174Ha 0.187m 7
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 N 0.000000 0.000000 -0.576615
2 O 0.000000 0.000000 0.576615
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.962328335
Hessian Updated using BFGS Update
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
1.067771
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 -128.9623283 -0.0000235 0.000667 0.000625
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 794 15.000013 35
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962329Ha -0.3031178Ha 9.98E-05 0.193m 1
Ef -128.962329Ha -0.3031180Ha 5.97E-05 0.195m 2
Ef -128.962329Ha -0.3031182Ha 9.40E-05 0.197m 3
Ef -128.962329Ha -0.3031182Ha 1.38E-05 0.199m 4
Ef -128.962329Ha -0.3031183Ha 1.10E-06 0.202m 5
Ef -128.962329Ha -0.3031183Ha 7.23E-08 0.204m 6
Energy of Highest Occupied Molecular Orbital -0.15074Ha -4.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.745102 -510.080 2.000
2 + 2 A1.1 -13.995520 -380.838 2.000
3 + 3 A1.1 -1.151487 -31.334 2.000
4 + 4 A1.1 -0.607864 -16.541 2.000
5 + 1 E.1 -0.470643 -12.807 2.000
7 + 5 A1.1 -0.426886 -11.616 2.000
8 + 2 E.1 -0.150741 -4.102 0.500
10 + 6 A1.1 0.197263 5.368 0.000
11 + 3 E.1 0.362938 9.876 0.000
18 + 1 B1.1 1.154772 31.423 0.000
19 + 1 B2.1 1.155159 31.433 0.000
Orbital occupation is:
5 A1(2)
0 B1(2)
0 B2(2)
1 E(2) plus 0.50 elec in 1 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.089333 0.000000 0.000000 0.000008
df O 0.000000 0.000000 1.089333 0.000000 0.000000 -0.000008
df binding energy -0.3031183Ha -8.24827eV -190.213kcal/mol
Total Energy Binding E Time Iter
Ef -128.962329Ha -0.3031183Ha 0.208m 7
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 N 0.000000 0.000000 -0.576450
2 O 0.000000 0.000000 0.576450
Point Group: c4v Number of degrees of freedom: 1
Energy is -128.962329141
Hessian Updated using BFGS Update
1 Hessian modes will be used to form the next step
Hessian Eigenvalues:
1.080222
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 -128.9623291 -0.0000008 0.000008 0.000007
++ Entering Properties Section ++
Charge partitioning by Hirshfeld method:
N 1 charge 0.0040
O 2 charge -0.0040
symmetry unique atoms: 1 2
dipole moment vector (au): 0.00000 0.00000 0.10207
dipole magnitude: 0.10207 au 0.2594 debye
Mulliken Population analysis
Mulliken atomic charges:
charge spin
N( 1) 0.010 0.000
O( 2) -0.010 0.000
Plotting output:
property: file name:
orbital 8 4 + E -0.1507 0.50 reaction_homo.grd
orbital 10 1 + A1 0.1973 0.00 reaction_lumo.grd
grid specifications: I_dim, origin, n_intervals to corner:
3 -3.6283 -3.6283 -4.6740 25 -3.6283 -3.6283 5.0635
25 -3.6283 3.9306 -4.6740 25 3.9306 -3.6283 -4.6740
===========================================================
DATE: Aug 29 14:07:20 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: reaction.incoor
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
N 0.00000000000000 0.00000000000000 -1.08933261863168
O 0.00000000000000 0.00000000000000 1.08933261863168
$end
______________________________________________________________________>8
N_atoms = 2 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: NO <--
<--
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: c*v
Hessian retrieved from file
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Nitrogen nbas= 1 z= 7. 7 radial functions, spin energy= -0.111Ha
n=1 L=0 occ= 2.00 e= -14.011051Ha -381.2602eV
n=2 L=0 occ= 2.00 e= -0.675807Ha -18.3897eV
n=2 L=1 occ= 3.00 e= -0.265965Ha -7.2373eV
n=2 L=0 occ= 0.00 e= -1.795626Ha -48.8615eV
n=2 L=1 occ= 0.00 e= -1.382607Ha -37.6227eV
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
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 28 a
total number of valence orbitals: 28
molecule charge= 0.0 active electron number= 15.0
including core= 15.0 (without charge= 15.0)
Integration points and checksum: 3468 15.000013 194
extra disk use on option Direct_scf off= 1.5Mbytes
real array elements, matrices vectors etc: 64125 0.5Mbytes
min recommended for all-incl workspace: 243667 1.9Mbytes
total reserved : 595795 4.5Mbytes
integer array elements : 18499 0.1Mbytes
++ Entering Scf Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -128.974283Ha -0.3150719Ha 1.11E-01 0.023m 1
Ef -128.967504Ha -0.3082926Ha 7.56E-02 0.032m 2
Ef -128.973369Ha -0.3141578Ha 1.08E-01 0.041m 3
Ef -128.962762Ha -0.3035514Ha 1.97E-02 0.051m 4
Ef -128.962340Ha -0.3031292Ha 2.22E-03 0.061m 5
Ef -128.962330Ha -0.3031186Ha 1.28E-04 0.070m 6
Ef -128.962329Ha -0.3031182Ha 2.91E-05 0.080m 7
Ef -128.962329Ha -0.3031183Ha 5.93E-06 0.089m 8
Ef -128.962329Ha -0.3031183Ha 7.86E-07 0.099m 9
Energy of Highest Occupied Molecular Orbital -0.15074Ha -4.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 a -18.745102 -510.080 2.000
2 + 2 a -13.995520 -380.838 2.000
3 + 3 a -1.151487 -31.334 2.000
4 + 4 a -0.607864 -16.541 2.000
5 + 5 a -0.470643 -12.807 2.000
6 + 6 a -0.470643 -12.807 2.000
7 + 7 a -0.426887 -11.616 2.000
8 + 8 a -0.150742 -4.102 0.500
9 + 9 a -0.150742 -4.102 0.500
10 + 10 a 0.197263 5.368 0.000
Orbital occupation is:
7 a (2) plus 1.00 elec in 2 orbitals
Total number electrons: 15.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.089333 0.000000 0.000000 0.000008
df O 0.000000 0.000000 1.089333 0.000000 0.000000 -0.000008
df binding energy -0.3031183Ha -8.24827eV -190.213kcal/mol
Total Energy Binding E Time Iter
Ef -128.962329Ha -0.3031183Ha 0.141m 10
++ Entering Vibrations Section ++
symmetry unique atoms: 1 2
Warning: orientation along z assumed for diatomic
dipole moment vector (au): 0.00000 0.00000 0.10207
dipole magnitude: 0.10207 au 0.2594 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 3 step 1
Integration points and checksum: 3468 15.000014 194
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962280Ha -0.3030694Ha 1.60E-03 0.2m 1
Ef -128.962280Ha -0.3030694Ha 9.60E-04 0.2m 2
Ef -128.962286Ha -0.3030749Ha 1.48E-03 0.2m 3
Ef -128.962284Ha -0.3030731Ha 2.26E-04 0.2m 4
Ef -128.962284Ha -0.3030731Ha 1.71E-05 0.2m 5
Ef -128.962284Ha -0.3030731Ha 1.17E-06 0.2m 6
Ef -128.962284Ha -0.3030731Ha 5.79E-07 0.2m 7
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.079333 0.000000 0.000000 0.011038
df O 0.000000 0.000000 1.089333 0.000000 0.000000 -0.011038
df binding energy -0.3030731Ha -8.24704eV -190.185kcal/mol
Ef -128.962284Ha -0.3030731Ha 0.3m 8
dipole moment vector (au): 0.00000 0.00000 0.10709
dipole magnitude: 0.10709 au 0.2722 debye
finite difference step for: atom 1 coordinate 3 step 2
Integration points and checksum: 3468 15.000012 194
Total Energy Binding E Cnvgnce Time Iter
Ef -128.962292Ha -0.3030815Ha 3.19E-03 0.3m 1
Ef -128.962280Ha -0.3030695Ha 1.91E-03 0.3m 2
Ef -128.962276Ha -0.3030654Ha 3.07E-03 0.3m 3
Ef -128.962267Ha -0.3030557Ha 4.38E-04 0.3m 4
Ef -128.962266Ha -0.3030554Ha 3.69E-05 0.3m 5
Ef -128.962266Ha -0.3030554Ha 2.28E-06 0.3m 6
Ef -128.962266Ha -0.3030554Ha 1.19E-06 0.3m 7
Ef -128.962266Ha -0.3030554Ha 2.00E-08 0.4m 8
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.000000 0.000000 -1.099333 0.000000 0.000000 -0.010599
df O 0.000000 0.000000 1.089333 0.000000 0.000000 0.010599
df binding energy -0.3030554Ha -8.24656eV -190.174kcal/mol
Ef -128.962266Ha -0.3030554Ha 0.4m 9
dipole moment vector (au): 0.00000 0.00000 0.09707
dipole magnitude: 0.09707 au 0.2467 debye
symmetry unique atom is 0
Projecting translations and rotations out
vibrational frequencies, intensities
mode au_amu cm-1 km/mol
6 0.380597 1956.5 0.15
Frequencies (cm-1) and normal modes
6: 1956.5
N x 0.0000
y 0.0000
z -0.3864
O x 0.0000
y 0.0000
z 0.3615
*****************************************
Dipole derivatives wrt normal modes
mode dMu/dmode [a.u.]
6: 0.0000 0.0000 -0.0122
Zero point vibrational energy: 2.796966 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Zero point vibrational energy: 2.797 kcal/mol
Atom 1 Element N Has Mass 14.00670
Atom 2 Element O Has Mass 15.99940
Molecular Mass: 30.006100 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 0.00000 35.44957 35.44957
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
Rotational Symmetry Number is 1
The Molecule is a Symmetric Top
Symmetry Point Group c*v
H,Trans: 0.889 kcal/mol
H,Rot : 0.592 kcal/mol
H,pV : 0.592 kcal/mol
H,Vib - ZPVE: 0.000 kcal/mol
S,Trans: 36.130 cal/mol.K
S,Rot : 11.534 cal/mol.K with Symmetry Number: 1
S,Vib : 0.002 cal/mol.K
C,Trans: 4.968 cal/mol.K
C,Rot : 1.987 cal/mol.K
C,Vib : 0.014 cal/mol.K
===================================
H,Total - ZPVE: 2.074 kcal/mol
S,Total: 47.665 cal/mol.K
C,Total (p): 6.969 cal/mol.K
G,Total: -12.137 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 40.066 6.955 3.492 -0.514
2 125.00 41.618 6.955 3.666 -1.536
3 150.00 42.886 6.955 3.840 -2.593
4 175.00 43.958 6.955 4.014 -3.679
5 200.00 44.887 6.955 4.188 -4.789
6 225.00 45.706 6.956 4.362 -5.922
7 250.00 46.439 6.958 4.536 -7.074
8 275.00 47.102 6.963 4.710 -8.243
9 300.00 47.709 6.970 4.884 -9.429
10 325.00 48.267 6.981 5.058 -10.628
11 350.00 48.785 6.997 5.233 -11.842
12 375.00 49.268 7.017 5.408 -13.067
13 400.00 49.722 7.042 5.584 -14.305
14 425.00 50.150 7.071 5.760 -15.553
15 450.00 50.555 7.105 5.937 -16.812
16 475.00 50.940 7.142 6.116 -18.081
17 500.00 51.307 7.183 6.295 -19.359
18 525.00 51.659 7.226 6.475 -20.646
19 550.00 51.996 7.271 6.656 -21.942
20 575.00 52.320 7.317 6.838 -23.246
21 600.00 52.632 7.364 7.022 -24.558
22 625.00 52.934 7.411 7.206 -25.877
23 650.00 53.226 7.459 7.392 -27.204
24 675.00 53.508 7.506 7.579 -28.538
25 700.00 53.782 7.553 7.768 -29.880
26 725.00 54.048 7.598 7.957 -31.227
27 750.00 54.306 7.643 8.148 -32.582
28 775.00 54.557 7.687 8.339 -33.943
29 800.00 54.802 7.730 8.532 -35.310
30 825.00 55.041 7.771 8.726 -36.683
31 850.00 55.273 7.811 8.920 -38.062
32 875.00 55.500 7.850 9.116 -39.446
33 900.00 55.722 7.887 9.313 -40.837
34 925.00 55.938 7.923 9.511 -42.232
35 950.00 56.150 7.957 9.709 -43.634
36 975.00 56.357 7.991 9.908 -45.040
37 1000.00 56.560 8.023 10.109 -46.451
________________________________________________________________
time all done 0.40m 23.81s
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