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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 14:06:49 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.
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
OSSSCF::init: total charge = 0
Starting from core Hamiltonian guess
Using symmetric orthogonalization.
n(SO): 4 0 1 2
Maximum orthogonalization residual = 1.94235
Minimum orthogonalization residual = 0.275215
docc = [ 2 0 0 1 ]
socc = [ 1 0 1 0 ]
TCSCF::init: total charge = 0
Projecting guess wavefunction into the present basis set
SCF::compute: energy accuracy = 1.0000000e-06
nuclear repulsion energy = 6.0605491858
iter 1 energy = -38.0584204789 delta = 5.64824e-01
iter 2 energy = -38.2864078942 delta = 1.34045e-01
iter 3 energy = -38.3033096719 delta = 4.41802e-02
iter 4 energy = -38.3054052273 delta = 2.38301e-02
iter 5 energy = -38.3056263274 delta = 4.79339e-03
iter 6 energy = -38.3056568097 delta = 1.32520e-03
iter 7 energy = -38.3056579824 delta = 5.29435e-04
iter 8 energy = -38.3056580300 delta = 7.26322e-05
iter 9 energy = -38.3056580347 delta = 2.56425e-05
iter 10 energy = -38.3056580353 delta = 8.62734e-06
iter 11 energy = -38.3056580353 delta = 3.01700e-06
iter 12 energy = -38.3056580354 delta = 1.04039e-06
HOMO is 1 B1 = 0.009164
LUMO is 2 B2 = 0.707125
total scf energy = -38.3056580354
Projecting the guess density.
The number of electrons in the guess density = 8
Using symmetric orthogonalization.
n(SO): 14 2 5 9
Maximum orthogonalization residual = 4.53967
Minimum orthogonalization residual = 0.0225907
The number of electrons in the projected density = 7.99575
docc = [ 2 0 0 1 ]
socc = [ 1 0 1 0 ]
Molecular formula CH2
MPQC options:
matrixkit = <ReplSCMatrixKit>
filename = methods_tchf
restart_file = methods_tchf.ckpt
restart = yes
checkpoint = no
savestate = no
do_energy = yes
do_gradient = yes
optimize = no
write_pdb = no
print_mole = yes
print_timings = yes
SCF::compute: energy accuracy = 1.0000000e-08
nuclear repulsion energy = 6.0605491858
c1 = 0.9713976 c2 = -0.2374589
iter 1 energy = -38.8008019222 delta = 9.43113e-02
c1 = 0.9684479 c2 = -0.2492162
iter 2 energy = -38.8939617264 delta = 2.72469e-02
c1 = 0.9692361 c2 = -0.2461328
iter 3 energy = -38.9047539454 delta = 8.34143e-03
c1 = 0.9722365 c2 = -0.2340002
iter 4 energy = -38.9073464065 delta = 3.37465e-03
c1 = 0.9749404 c2 = -0.2224663
iter 5 energy = -38.9082105024 delta = 2.35499e-03
c1 = 0.9780212 c2 = -0.2085057
iter 6 energy = -38.9086583500 delta = 3.57669e-03
c1 = 0.9796322 c2 = -0.2008001
iter 7 energy = -38.9087325401 delta = 2.24701e-03
c1 = 0.9799707 c2 = -0.1991419
iter 8 energy = -38.9087536224 delta = 7.01807e-04
c1 = 0.9800118 c2 = -0.1989395
iter 9 energy = -38.9087645324 delta = 3.90797e-04
c1 = 0.9800802 c2 = -0.1986021
iter 10 energy = -38.9087661040 delta = 1.62230e-04
c1 = 0.9801240 c2 = -0.1983861
iter 11 energy = -38.9087664421 delta = 7.96860e-05
c1 = 0.9801539 c2 = -0.1982382
iter 12 energy = -38.9087665342 delta = 5.10270e-05
c1 = 0.9801682 c2 = -0.1981676
iter 13 energy = -38.9087665616 delta = 2.61496e-05
c1 = 0.9801764 c2 = -0.1981266
iter 14 energy = -38.9087665707 delta = 1.42706e-05
c1 = 0.9801811 c2 = -0.1981034
iter 15 energy = -38.9087665737 delta = 7.70557e-06
c1 = 0.9801837 c2 = -0.1980907
iter 16 energy = -38.9087665747 delta = 4.38179e-06
c1 = 0.9801850 c2 = -0.1980840
iter 17 energy = -38.9087665750 delta = 2.40044e-06
c1 = 0.9801857 c2 = -0.1980809
iter 18 energy = -38.9087665751 delta = 1.28276e-06
c1 = 0.9801860 c2 = -0.1980792
iter 19 energy = -38.9087665751 delta = 6.41461e-07
c1 = 0.9801862 c2 = -0.1980782
iter 20 energy = -38.9087665751 delta = 3.42612e-07
c1 = 0.9801863 c2 = -0.1980776
iter 21 energy = -38.9087665751 delta = 2.00399e-07
c1 = 0.9801864 c2 = -0.1980772
iter 22 energy = -38.9087665751 delta = 1.20766e-07
c1 = 0.9801865 c2 = -0.1980770
iter 23 energy = -38.9087665751 delta = 6.58901e-08
c1 = 0.9801865 c2 = -0.1980769
iter 24 energy = -38.9087665751 delta = 3.88376e-08
c1 = 0.9801865 c2 = -0.1980768
iter 25 energy = -38.9087665751 delta = 2.31885e-08
c1 = 0.9801865 c2 = -0.1980768
iter 26 energy = -38.9087665751 delta = 1.36313e-08
HOMO is 1 B1 = 0.191470
LUMO is 4 A1 = 0.164297
total scf energy = -38.9087665751
SCF::compute: gradient accuracy = 1.0000000e-06
Total Gradient:
1 C 0.0000000000 -0.0000000000 -0.0028924782
2 H -0.0000000000 0.0006732439 0.0014462391
3 H -0.0000000000 -0.0006732439 0.0014462391
Value of the MolecularEnergy: -38.9087665751
Gradient of the MolecularEnergy:
1 0.0000000000
2 -0.0000000000
3 -0.0028924782
4 -0.0000000000
5 0.0006732439
6 0.0014462391
7 -0.0000000000
8 -0.0006732439
9 0.0014462391
Function Parameters:
value_accuracy = 8.191379e-09 (1.000000e-08) (computed)
gradient_accuracy = 8.191379e-07 (1.000000e-06) (computed)
hessian_accuracy = 0.000000e+00 (1.000000e-04)
Molecule:
Molecular formula: CH2
molecule<Molecule>: (
symmetry = c2v
unit = "angstrom"
{ n atoms geometry }={
1 C [ 0.0000000000 0.0000000000 -0.1000000000]
2 H [ -0.0000000000 0.8570000000 0.5960000000]
3 H [ -0.0000000000 -0.8570000000 0.5960000000]
}
)
Atomic Masses:
12.00000 1.00783 1.00783
GaussianBasisSet:
nbasis = 30
nshell = 13
nprim = 24
name = "6-311G**"
SCF Parameters:
maxiter = 200
density_reset_frequency = 10
level_shift = 0.250000
TCSCF Parameters:
ndocc = 3
occa = 1.921531
occb = 0.078469
ci1 = 0.980187
ci2 = -0.198077
docc = [ 2 0 0 1 ]
socc = [ 1 0 1 0 ]
CPU Wall
mpqc: 1.87 1.91
calc: 1.54 1.60
compute gradient: 0.28 0.29
nuc rep: 0.00 0.00
one electron gradient: 0.03 0.03
overlap gradient: 0.01 0.01
two electron gradient: 0.24 0.24
vector: 1.26 1.31
density: 0.03 0.03
evals: 0.03 0.05
extrap: 0.09 0.08
fock: 1.07 1.11
start thread: 0.26 0.26
stop thread: 0.00 0.03
input: 0.32 0.31
vector: 0.14 0.14
density: 0.00 0.01
evals: 0.01 0.01
extrap: 0.02 0.02
fock: 0.10 0.09
start thread: 0.00 0.00
stop thread: 0.00 0.00
End Time: Sat Apr 6 14:06:51 2002
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