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|
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
MPQC: Massively Parallel Quantum Chemistry
Version 2.1.0-alpha-gcc3
Machine: i686-pc-linux-gnu
User: cljanss@aros.ca.sandia.gov
Start Time: Sat Apr 6 14:00:29 2002
Using ProcMessageGrp for message passing (number of nodes = 1).
Using PthreadThreadGrp for threading (number of threads = 2).
Using ProcMemoryGrp for distributed shared memory.
Total number of processors = 2
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
Molecule: setting point group to c2v
IntCoorGen: generated 3 coordinates.
Forming optimization coordinates:
SymmMolecularCoor::form_variable_coordinates()
expected 3 coordinates
found 2 variable coordinates
found 0 constant coordinates
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
CLSCF::init: total charge = 0
Starting from core Hamiltonian guess
Using symmetric orthogonalization.
n(SO): 4 0 1 2
Maximum orthogonalization residual = 1.94039
Minimum orthogonalization residual = 0.335627
docc = [ 3 0 1 1 ]
nbasis = 7
CLSCF::init: total charge = 0
Projecting guess wavefunction into the present basis set
SCF::compute: energy accuracy = 1.0000000e-06
integral intermediate storage = 31876 bytes
integral cache = 7967676 bytes
nuclear repulsion energy = 9.2914265473
565 integrals
iter 1 energy = -74.6442059283 delta = 7.46913e-01
565 integrals
iter 2 energy = -74.9411785471 delta = 2.32701e-01
565 integrals
iter 3 energy = -74.9598835707 delta = 6.74768e-02
565 integrals
iter 4 energy = -74.9608017389 delta = 1.82839e-02
565 integrals
iter 5 energy = -74.9608457808 delta = 4.27179e-03
565 integrals
iter 6 energy = -74.9608460189 delta = 2.87494e-04
565 integrals
iter 7 energy = -74.9608460194 delta = 1.50392e-05
HOMO is 1 B1 = -0.391179
LUMO is 4 A1 = 0.614055
total scf energy = -74.9608460194
Projecting the guess density.
The number of electrons in the guess density = 10
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.69613
Minimum orthogonalization residual = 0.0219193
The number of electrons in the projected density = 9.95801
docc = [ 3 0 1 1 ]
nbasis = 19
Molecular formula H2O
MPQC options:
matrixkit = <ReplSCMatrixKit>
filename = input_ksh2o
restart_file = input_ksh2o.ckpt
restart = no
checkpoint = no
savestate = no
do_energy = yes
do_gradient = no
optimize = yes
write_pdb = no
print_mole = yes
print_timings = yes
SCF::compute: energy accuracy = 1.0000000e-06
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56054
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.2914265473
Total integration points = 4049
Integrated electron density error = -0.000336357342
iter 1 energy = -75.3981819726 delta = 2.12979e-01
Total integration points = 11317
Integrated electron density error = -0.000016642076
iter 2 energy = -75.5157241384 delta = 9.24487e-02
Total integration points = 11317
Integrated electron density error = -0.000024082431
iter 3 energy = -75.5091968634 delta = 5.49769e-02
Total integration points = 11317
Integrated electron density error = -0.000021249196
iter 4 energy = -75.5840055306 delta = 2.69989e-02
Total integration points = 46071
Integrated electron density error = 0.000000349730
iter 5 energy = -75.5841179204 delta = 9.68543e-04
Total integration points = 46071
Integrated electron density error = 0.000000349681
iter 6 energy = -75.5841236451 delta = 2.35734e-04
Total integration points = 46071
Integrated electron density error = 0.000000349930
iter 7 energy = -75.5841237042 delta = 3.40731e-05
Total integration points = 46071
Integrated electron density error = 0.000000349927
iter 8 energy = -75.5841237073 delta = 6.21547e-06
HOMO is 1 B1 = -0.196975
LUMO is 4 A1 = 0.073994
total scf energy = -75.5841237073
SCF::compute: gradient accuracy = 1.0000000e-04
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56054
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000351937
Total Gradient:
1 O 0.0380058220 -0.0000000001 -0.0000000003
2 H -0.0190029108 -0.0000000000 -0.0229262112
3 H -0.0190029112 0.0000000001 0.0229262116
Max Gradient : 0.0380058220 0.0001000000 no
Max Displacement : 0.0580660100 0.0001000000 no
Gradient*Displace: 0.0047054944 0.0001000000 no
taking step of size 0.111702
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0830913961 0.0000000000 0.0000000000]
2 H [ 0.5183548641 -0.0000000000 0.7847272115]
3 H [ 0.5183548641 -0.0000000000 -0.7847272115]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 3.4055335e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56051
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 8.9007480652
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.60165
Minimum orthogonalization residual = 0.0234672
Total integration points = 4049
Integrated electron density error = 0.000027542866
iter 1 energy = -75.5822335386 delta = 2.11809e-01
Total integration points = 11317
Integrated electron density error = -0.000001608861
iter 2 energy = -75.5843469747 delta = 1.44596e-02
Total integration points = 11317
Integrated electron density error = -0.000002322032
iter 3 energy = -75.5832550459 delta = 8.50600e-03
Total integration points = 11317
Integrated electron density error = -0.000001906351
iter 4 energy = -75.5855120061 delta = 4.77016e-03
Total integration points = 46071
Integrated electron density error = 0.000000323635
iter 5 energy = -75.5855143816 delta = 9.01984e-05
Total integration points = 46071
Integrated electron density error = 0.000000323674
iter 6 energy = -75.5855144651 delta = 3.36742e-05
Total integration points = 46071
Integrated electron density error = 0.000000323665
iter 7 energy = -75.5855144651 delta = 6.42521e-07
HOMO is 1 B1 = -0.193593
LUMO is 4 A1 = 0.061257
total scf energy = -75.5855144651
SCF::compute: gradient accuracy = 3.4055335e-05
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56051
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000324113
Total Gradient:
1 O -0.0078378831 0.0000000000 0.0000000000
2 H 0.0039189415 0.0000000000 0.0102654851
3 H 0.0039189416 -0.0000000001 -0.0102654851
Max Gradient : 0.0102654851 0.0001000000 no
Max Displacement : 0.0243787327 0.0001000000 no
Gradient*Displace: 0.0005003886 0.0001000000 no
taking step of size 0.031641
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0830972674 0.0000000000 0.0000000000]
2 H [ 0.5183577998 -0.0000000000 0.7718265408]
3 H [ 0.5183577998 -0.0000000000 -0.7718265408]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 1.3942994e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56034
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 8.9956714060
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.62823
Minimum orthogonalization residual = 0.0230751
Total integration points = 4049
Integrated electron density error = -0.000075434847
iter 1 energy = -75.5855351102 delta = 2.14127e-01
Total integration points = 24639
Integrated electron density error = -0.000002263508
iter 2 energy = -75.5857546590 delta = 2.76941e-03
Total integration points = 24639
Integrated electron density error = -0.000002268078
iter 3 energy = -75.5857067343 delta = 1.76227e-03
Total integration points = 24639
Integrated electron density error = -0.000002265227
iter 4 energy = -75.5858087061 delta = 1.06679e-03
Total integration points = 46071
Integrated electron density error = 0.000000284333
iter 5 energy = -75.5858062046 delta = 5.35669e-05
Total integration points = 46071
Integrated electron density error = 0.000000284325
iter 6 energy = -75.5858062065 delta = 5.30103e-06
Total integration points = 46071
Integrated electron density error = 0.000000284327
iter 7 energy = -75.5858062065 delta = 1.45355e-07
HOMO is 1 B1 = -0.194720
LUMO is 4 A1 = 0.064238
total scf energy = -75.5858062065
SCF::compute: gradient accuracy = 1.3942994e-05
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56034
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000283758
Total Gradient:
1 O 0.0002845205 0.0000000000 -0.0000000001
2 H -0.0001422602 -0.0000000000 0.0016200347
3 H -0.0001422602 -0.0000000000 -0.0016200346
Max Gradient : 0.0016200347 0.0001000000 no
Max Displacement : 0.0068096250 0.0001000000 no
Gradient*Displace: 0.0000233945 0.0001000000 yes
taking step of size 0.009222
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0847474073 0.0000000000 0.0000000000]
2 H [ 0.5191828698 -0.0000000000 0.7682230421]
3 H [ 0.5191828698 -0.0000000000 -0.7682230421]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 2.6517164e-08
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.5604
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0088975197
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.633
Minimum orthogonalization residual = 0.0230226
Total integration points = 4049
Integrated electron density error = -0.000092568625
iter 1 energy = -75.5857297286 delta = 2.13761e-01
Total integration points = 46071
Integrated electron density error = 0.000000259014
iter 2 energy = -75.5858184155 delta = 5.21906e-04
Total integration points = 46071
Integrated electron density error = 0.000000259078
iter 3 energy = -75.5858184622 delta = 1.49132e-04
Total integration points = 46071
Integrated electron density error = 0.000000259008
iter 4 energy = -75.5858192168 delta = 1.16785e-04
Total integration points = 46071
Integrated electron density error = 0.000000259189
iter 5 energy = -75.5858192911 delta = 3.11654e-05
Total integration points = 46071
Integrated electron density error = 0.000000259191
iter 6 energy = -75.5858192913 delta = 1.32398e-06
Total integration points = 46071
Integrated electron density error = 0.000000259191
iter 7 energy = -75.5858192913 delta = 7.47269e-08
HOMO is 1 B1 = -0.194989
LUMO is 4 A1 = 0.064536
total scf energy = -75.5858192913
SCF::compute: gradient accuracy = 2.6517164e-06
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.5604
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000258739
Total Gradient:
1 O 0.0007309877 0.0000000000 -0.0000000000
2 H -0.0003654939 -0.0000000000 -0.0000474876
3 H -0.0003654939 0.0000000000 0.0000474876
Max Gradient : 0.0007309877 0.0001000000 no
Max Displacement : 0.0014817111 0.0001000000 no
Gradient*Displace: 0.0000015171 0.0001000000 yes
taking step of size 0.002737
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0855314951 0.0000000000 0.0000000000]
2 H [ 0.5195749137 -0.0000000000 0.7676235274]
3 H [ 0.5195749137 -0.0000000000 -0.7676235274]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 5.8942651e-09
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0068934222
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.63297
Minimum orthogonalization residual = 0.0230313
Total integration points = 4049
Integrated electron density error = -0.000093392379
iter 1 energy = -75.5857402277 delta = 2.13778e-01
Total integration points = 46071
Integrated electron density error = 0.000000250525
iter 2 energy = -75.5858200122 delta = 2.81373e-04
Total integration points = 46071
Integrated electron density error = 0.000000250478
iter 3 energy = -75.5858200704 delta = 8.50550e-05
Total integration points = 46071
Integrated electron density error = 0.000000250495
iter 4 energy = -75.5858201827 delta = 4.39644e-05
Total integration points = 46071
Integrated electron density error = 0.000000250520
iter 5 energy = -75.5858201899 delta = 9.70942e-06
Total integration points = 46071
Integrated electron density error = 0.000000250521
iter 6 energy = -75.5858201901 delta = 1.12408e-06
Total integration points = 46071
Integrated electron density error = 0.000000250523
iter 7 energy = -75.5858201901 delta = 1.41416e-07
Total integration points = 46071
Integrated electron density error = 0.000000250523
iter 8 energy = -75.5858201901 delta = 2.17779e-08
HOMO is 1 B1 = -0.195019
LUMO is 4 A1 = 0.064426
total scf energy = -75.5858201901
SCF::compute: gradient accuracy = 5.8942651e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000250330
Total Gradient:
1 O 0.0001952379 0.0000000000 -0.0000000000
2 H -0.0000976189 -0.0000000000 -0.0000679605
3 H -0.0000976189 0.0000000000 0.0000679605
Max Gradient : 0.0001952379 0.0001000000 no
Max Displacement : 0.0003438315 0.0001000000 no
Gradient*Displace: 0.0000000899 0.0001000000 yes
taking step of size 0.000611
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0857134429 0.0000000000 0.0000000000]
2 H [ 0.5196658876 -0.0000000000 0.7675816845]
3 H [ 0.5196658876 -0.0000000000 -0.7675816845]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 1.6516184e-09
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0057060176
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.63276
Minimum orthogonalization residual = 0.0230363
Total integration points = 4049
Integrated electron density error = -0.000092997198
iter 1 energy = -75.5857414908 delta = 2.13821e-01
Total integration points = 46071
Integrated electron density error = 0.000000248919
iter 2 energy = -75.5858201456 delta = 7.97378e-05
Total integration points = 46071
Integrated electron density error = 0.000000248907
iter 3 energy = -75.5858202285 delta = 2.77170e-05
Total integration points = 46071
Integrated electron density error = 0.000000248896
iter 4 energy = -75.5858202357 delta = 1.08287e-05
Total integration points = 46071
Integrated electron density error = 0.000000248885
iter 5 energy = -75.5858202359 delta = 3.07445e-06
Total integration points = 46071
Integrated electron density error = 0.000000248886
iter 6 energy = -75.5858202361 delta = 1.20706e-06
Total integration points = 46071
Integrated electron density error = 0.000000248887
iter 7 energy = -75.5858202361 delta = 1.03503e-07
Total integration points = 46071
Integrated electron density error = 0.000000248887
iter 8 energy = -75.5858202361 delta = 2.44059e-08
HOMO is 1 B1 = -0.195017
LUMO is 4 A1 = 0.064378
total scf energy = -75.5858202361
SCF::compute: gradient accuracy = 1.6516184e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
Total integration points = 46071
Integrated electron density error = 0.000000248854
Total Gradient:
1 O 0.0000053747 -0.0000000000 0.0000000000
2 H -0.0000026874 0.0000000000 -0.0000053186
3 H -0.0000026874 -0.0000000000 0.0000053186
Max Gradient : 0.0000053747 0.0001000000 yes
Max Displacement : 0.0000132850 0.0001000000 yes
Gradient*Displace: 0.0000000001 0.0001000000 yes
All convergence criteria have been met.
The optimization has converged.
Value of the MolecularEnergy: -75.5858202361
Closed Shell Kohn-Sham (CLKS) Parameters:
Function Parameters:
value_accuracy = 2.292587e-10 (1.651618e-09) (computed)
gradient_accuracy = 2.292587e-08 (1.651618e-07) (computed)
hessian_accuracy = 0.000000e+00 (1.000000e-04)
Molecular Coordinates:
IntMolecularCoor Parameters:
update_bmat = no
scale_bonds = 1
scale_bends = 1
scale_tors = 1
scale_outs = 1
symmetry_tolerance = 1.000000e-05
simple_tolerance = 1.000000e-03
coordinate_tolerance = 1.000000e-07
have_fixed_values = 0
max_update_steps = 100
max_update_disp = 0.500000
have_fixed_values = 0
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0857134429 0.0000000000 0.0000000000]
2 H [ 0.5196658876 -0.0000000000 0.7675816845]
3 H [ 0.5196658876 -0.0000000000 -0.7675816845]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
Bonds:
STRE s1 0.97758 1 2 O-H
STRE s2 0.97758 1 3 O-H
Bends:
BEND b1 103.47545 2 1 3 H-O-H
SymmMolecularCoor Parameters:
change_coordinates = no
transform_hessian = yes
max_kappa2 = 10.000000
GaussianBasisSet:
nbasis = 19
nshell = 8
nprim = 19
name = "6-31G*"
Natural Population Analysis:
n atom charge ne(S) ne(P) ne(D)
1 O -0.955555 3.774268 5.170954 0.010333
2 H 0.477777 0.522223
3 H 0.477777 0.522223
SCF Parameters:
maxiter = 40
density_reset_frequency = 10
level_shift = 0.000000
CLSCF Parameters:
charge = 0
ndocc = 5
docc = [ 3 0 1 1 ]
Functional:
Standard Density Functional: XALPHA
Sum of Functionals:
+1.0000000000000000
XalphaFunctional: alpha = 0.70000000
Integrator:
RadialAngularIntegrator:
Pruned fine grid employed
CPU Wall
mpqc: 20.71 23.20
NAO: 0.02 0.02
calc: 20.51 22.99
compute gradient: 7.76 8.93
nuc rep: 0.00 0.00
one electron gradient: 0.08 0.08
overlap gradient: 0.04 0.04
two electron gradient: 7.64 8.81
grad: 7.64 8.81
integrate: 6.34 7.48
two-body: 0.52 0.55
contribution: 0.10 0.14
start thread: 0.10 0.10
stop thread: 0.00 0.03
setup: 0.42 0.41
vector: 12.72 14.03
density: 0.02 0.02
evals: 0.02 0.04
extrap: 0.08 0.07
fock: 11.73 13.00
accum: 0.00 0.00
init pmax: 0.00 0.00
integrate: 11.13 12.37
local data: 0.00 0.01
setup: 0.15 0.11
start thread: 0.10 0.14
stop thread: 0.00 0.01
sum: 0.00 0.00
symm: 0.12 0.12
input: 0.18 0.19
vector: 0.03 0.04
density: 0.00 0.00
evals: 0.00 0.00
extrap: 0.01 0.01
fock: 0.01 0.02
accum: 0.00 0.00
ao_gmat: 0.00 0.01
start thread: 0.00 0.00
stop thread: 0.00 0.00
init pmax: 0.00 0.00
local data: 0.00 0.00
setup: 0.00 0.01
sum: 0.00 0.00
symm: 0.01 0.01
End Time: Sat Apr 6 14:00:52 2002
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