2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sat Apr 6 13:35:44 2002
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 2).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 2
13
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15
IntCoorGen: generated 3 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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CLSCF::init: total charge = 0
29
CLSCF::init: total charge = 0
37
matrixkit = <ReplSCMatrixKit>
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filename = h2ofrq_scfsto3gc1frq
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restart_file = h2ofrq_scfsto3gc1frq.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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Using symmetric orthogonalization.
56
Maximum orthogonalization residual = 1.9104
57
Minimum orthogonalization residual = 0.344888
58
Using symmetric orthogonalization.
60
Maximum orthogonalization residual = 1.9104
61
Minimum orthogonalization residual = 0.344888
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Using guess wavefunction as starting vector
64
SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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Starting from core Hamiltonian guess
70
nuclear repulsion energy = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47196e-01
75
iter 2 energy = -74.9403205745 delta = 2.23216e-01
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iter 3 energy = -74.9595428818 delta = 6.69340e-02
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iter 4 energy = -74.9606520926 delta = 2.02576e-02
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iter 5 energy = -74.9607020706 delta = 4.09811e-03
83
iter 6 energy = -74.9607024821 delta = 3.66040e-04
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iter 7 energy = -74.9607024827 delta = 1.47732e-05
87
HOMO is 5 A = -0.386942
88
LUMO is 6 A = 0.592900
90
total scf energy = -74.9607024827
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nuclear repulsion energy = 9.1571164588
95
iter 1 energy = -74.9607024827 delta = 7.72168e-01
97
iter 2 energy = -74.9607024827 delta = 6.14966e-10
99
HOMO is 5 A = -0.386942
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LUMO is 6 A = 0.592900
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total scf energy = -74.9607024827
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Value of the MolecularEnergy: -74.9607024827
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The external rank is 6
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Computing molecular hessian from 7 displacements:
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Starting at displacement: 0
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displacement: 0.01 bohr
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gradient_accuracy: 1e-05 au
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eliminate_cubic_terms: yes
113
only_totally_symmetric: no
115
Beginning displacement 0:
116
Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
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SCF::compute: energy accuracy = 1.0000000e-07
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1571164588
125
Using symmetric orthogonalization.
127
Maximum orthogonalization residual = 1.9104
128
Minimum orthogonalization residual = 0.344888
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iter 1 energy = -74.9607024827 delta = 7.72168e-01
132
iter 2 energy = -74.9607024827 delta = 3.09484e-11
134
HOMO is 5 A = -0.386942
135
LUMO is 6 A = 0.592900
137
total scf energy = -74.9607024827
139
SCF::compute: gradient accuracy = 1.0000000e-05
142
1 O 0.0000000000 0.0000000000 -0.0729842490
143
2 H -0.0120904564 0.0000000000 0.0364921245
144
3 H 0.0120904564 0.0000000000 0.0364921245
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Beginning displacement 1:
147
Molecule: setting point group to c1
148
Displacement is A in c1. Using point group c1 for displaced molecule.
150
SCF::compute: energy accuracy = 1.0000000e-07
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1192817707
156
Using symmetric orthogonalization.
158
Maximum orthogonalization residual = 1.90566
159
Minimum orthogonalization residual = 0.34745
161
iter 1 energy = -74.9611572894 delta = 7.71653e-01
163
iter 2 energy = -74.9611807976 delta = 1.99785e-03
165
iter 3 energy = -74.9611825474 delta = 6.20428e-04
167
iter 4 energy = -74.9611827322 delta = 2.62105e-04
169
iter 5 energy = -74.9611827391 delta = 4.57135e-05
171
iter 6 energy = -74.9611827392 delta = 6.27469e-06
173
iter 7 energy = -74.9611827392 delta = 3.32927e-07
175
HOMO is 5 A = -0.386770
176
LUMO is 6 A = 0.589048
178
total scf energy = -74.9611827392
180
SCF::compute: gradient accuracy = 1.0000000e-05
183
1 O 0.0064697292 -0.0000000000 -0.0668865514
184
2 H -0.0109877635 0.0000000000 0.0358491448
185
3 H 0.0045180344 -0.0000000000 0.0310374065
187
Beginning displacement 2:
188
Molecule: setting point group to c1
189
Displacement is A in c1. Using point group c1 for displaced molecule.
191
SCF::compute: energy accuracy = 1.0000000e-07
193
integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1456463235
197
Using symmetric orthogonalization.
199
Maximum orthogonalization residual = 1.91085
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Minimum orthogonalization residual = 0.34563
202
iter 1 energy = -74.9613090321 delta = 7.72581e-01
204
iter 2 energy = -74.9613184921 delta = 8.94456e-04
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iter 3 energy = -74.9613190725 delta = 2.45754e-04
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iter 4 energy = -74.9613191251 delta = 9.91454e-05
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iter 5 energy = -74.9613191279 delta = 3.38275e-05
212
iter 6 energy = -74.9613191279 delta = 2.53706e-06
214
iter 7 energy = -74.9613191279 delta = 1.94559e-07
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HOMO is 5 A = -0.387435
217
LUMO is 6 A = 0.592973
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total scf energy = -74.9613191279
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SCF::compute: gradient accuracy = 1.0000000e-05
224
1 O 0.0012259492 0.0000000000 -0.0690180826
225
2 H -0.0122761749 0.0000000000 0.0349694888
226
3 H 0.0110502258 -0.0000000000 0.0340485938
228
Beginning displacement 3:
229
Molecule: setting point group to c1
230
Displacement is A in c1. Using point group c1 for displaced molecule.
232
SCF::compute: energy accuracy = 1.0000000e-07
234
integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1353518961
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Using symmetric orthogonalization.
240
Maximum orthogonalization residual = 1.90787
241
Minimum orthogonalization residual = 0.346217
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iter 1 energy = -74.9609498058 delta = 7.72494e-01
245
iter 2 energy = -74.9609797467 delta = 1.60298e-03
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iter 3 energy = -74.9609813657 delta = 4.55474e-04
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iter 4 energy = -74.9609814981 delta = 1.77877e-04
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iter 5 energy = -74.9609815048 delta = 5.47602e-05
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iter 6 energy = -74.9609815048 delta = 1.20935e-06
255
iter 7 energy = -74.9609815048 delta = 3.14211e-07
257
HOMO is 5 A = -0.386903
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LUMO is 6 A = 0.590659
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total scf energy = -74.9609815048
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SCF::compute: gradient accuracy = 1.0000000e-05
265
1 O -0.0119041704 -0.0000000000 -0.0693336545
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2 H -0.0037657525 -0.0000000000 0.0302346470
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3 H 0.0156699229 0.0000000000 0.0390990075
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Beginning displacement 4:
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Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
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SCF::compute: energy accuracy = 1.0000000e-07
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1953923585
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.91516
282
Minimum orthogonalization residual = 0.342216
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iter 1 energy = -74.9600436846 delta = 7.73185e-01
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iter 2 energy = -74.9600934789 delta = 3.15252e-03
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iter 3 energy = -74.9600978373 delta = 1.02987e-03
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iter 4 energy = -74.9600983327 delta = 4.40506e-04
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iter 5 energy = -74.9600983488 delta = 6.91694e-05
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iter 6 energy = -74.9600983491 delta = 9.29431e-06
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iter 7 energy = -74.9600983491 delta = 2.30193e-07
298
HOMO is 5 A = -0.387129
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LUMO is 6 A = 0.596674
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total scf energy = -74.9600983491
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SCF::compute: gradient accuracy = 1.0000000e-05
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1 O -0.0067596716 0.0000000000 -0.0792773942
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2 H -0.0131988132 -0.0000000000 0.0371231062
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3 H 0.0199584848 0.0000000000 0.0421542881
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Beginning displacement 5:
311
Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
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SCF::compute: energy accuracy = 1.0000000e-07
316
integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1683344701
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Using symmetric orthogonalization.
322
Maximum orthogonalization residual = 1.90992
323
Minimum orthogonalization residual = 0.344173
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iter 1 energy = -74.9600379440 delta = 7.71752e-01
327
iter 2 energy = -74.9600476871 delta = 9.04870e-04
329
iter 3 energy = -74.9600482689 delta = 2.45352e-04
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iter 4 energy = -74.9600483202 delta = 9.75307e-05
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iter 5 energy = -74.9600483230 delta = 3.35876e-05
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iter 6 energy = -74.9600483230 delta = 2.51925e-06
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iter 7 energy = -74.9600483230 delta = 2.00255e-07
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HOMO is 5 A = -0.386437
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LUMO is 6 A = 0.592764
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total scf energy = -74.9600483230
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SCF::compute: gradient accuracy = 1.0000000e-05
347
1 O -0.0012568551 -0.0000000000 -0.0768822133
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2 H -0.0118911394 -0.0000000000 0.0379780761
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3 H 0.0131479945 0.0000000000 0.0389041372
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Beginning displacement 6:
352
Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
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SCF::compute: energy accuracy = 1.0000000e-07
357
integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.1794144756
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Using symmetric orthogonalization.
363
Maximum orthogonalization residual = 1.91298
364
Minimum orthogonalization residual = 0.343196
366
iter 1 energy = -74.9602230671 delta = 7.71869e-01
368
iter 2 energy = -74.9602533433 delta = 1.60962e-03
370
iter 3 energy = -74.9602549552 delta = 4.53678e-04
372
iter 4 energy = -74.9602550854 delta = 1.76743e-04
374
iter 5 energy = -74.9602550918 delta = 5.39092e-05
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iter 6 energy = -74.9602550918 delta = 1.35413e-06
378
iter 7 energy = -74.9602550918 delta = 2.33439e-07
380
HOMO is 5 A = -0.386997
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LUMO is 6 A = 0.594818
383
total scf energy = -74.9602550918
385
SCF::compute: gradient accuracy = 1.0000000e-05
388
1 O 0.0122250197 0.0000000000 -0.0769381063
389
2 H -0.0207582005 -0.0000000000 0.0430135601
390
3 H 0.0085331808 -0.0000000000 0.0339245462
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The external rank is 6
393
Frequencies (cm-1; negative is imaginary):
399
THERMODYNAMIC ANALYSIS:
401
Contributions to the nonelectronic enthalpy at 298.15 K:
403
E0vib = 66.5040 15.8948
404
Evib(T) = 0.0018 0.0004
405
Erot(T) = 3.7185 0.8887
406
Etrans(T) = 3.7185 0.8887
407
PV(T) = 2.4790 0.5925
408
Total nonelectronic enthalpy:
409
H_nonel(T) = 76.4217 18.2652
411
Contributions to the entropy at 298.15 K and 1.0 atm:
412
J/(mol*K) cal/(mol*K)
413
S_trans(T,P) = 144.8020 34.6085
414
S_rot(T) = 49.3405 11.7927
415
S_vib(T) = 0.0067 0.0016
418
S_total(T,P) = 194.1492 46.4028
420
Various data used for thermodynamic analysis:
423
Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
425
Order of point group: 1
426
Rotational symmetry number: 1
427
Rotational temperatures (K): 44.1373, 19.5780, 13.5622
428
Electronic degeneracy: 1
431
value_accuracy = 3.054325e-08 (1.000000e-07)
432
gradient_accuracy = 3.054325e-06 (1.000000e-06)
433
hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
435
Molecular Coordinates:
436
IntMolecularCoor Parameters:
442
symmetry_tolerance = 1.000000e-05
443
simple_tolerance = 1.000000e-03
444
coordinate_tolerance = 1.000000e-07
445
have_fixed_values = 0
446
max_update_steps = 100
447
max_update_disp = 0.500000
448
have_fixed_values = 0
450
Molecular formula: H2O
451
molecule<Molecule>: (
454
{ n atoms geometry }={
455
1 O [ 0.0000000000 0.0000000000 0.3693729440]
456
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
457
3 H [ -0.7839758990 0.0000000000 -0.1846864720]
461
15.99491 1.00783 1.00783
464
STRE s1 0.96000 1 2 O-H
465
STRE s2 0.96000 1 3 O-H
467
BEND b1 109.50000 2 1 3 H-O-H
469
SymmMolecularCoor Parameters:
470
change_coordinates = no
471
transform_hessian = yes
472
max_kappa2 = 10.000000
480
SCF::compute: energy accuracy = 1.0000000e-07
482
integral intermediate storage = 31876 bytes
483
integral cache = 31967676 bytes
484
nuclear repulsion energy = 9.1571164588
486
Using symmetric orthogonalization.
488
Maximum orthogonalization residual = 1.9104
489
Minimum orthogonalization residual = 0.344888
491
iter 1 energy = -74.9606718751 delta = 7.71691e-01
493
iter 2 energy = -74.9607008507 delta = 1.79118e-03
495
iter 3 energy = -74.9607023630 delta = 4.94884e-04
497
iter 4 energy = -74.9607024775 delta = 1.85686e-04
499
iter 5 energy = -74.9607024827 delta = 4.38891e-05
501
iter 6 energy = -74.9607024827 delta = 3.15590e-06
503
iter 7 energy = -74.9607024827 delta = 5.60551e-07
505
iter 8 energy = -74.9607024827 delta = 1.09277e-07
507
HOMO is 5 A = -0.386942
508
LUMO is 6 A = 0.592900
510
total scf energy = -74.9607024827
511
Natural Population Analysis:
512
n atom charge ne(S) ne(P)
513
1 O -0.404502 3.732558 4.671944
514
2 H 0.202251 0.797749
515
3 H 0.202251 0.797749
519
density_reset_frequency = 10
520
level_shift = 0.000000
527
The following keywords in "h2ofrq_scfsto3gc1frq.in" were ignored:
528
mpqc:mole:guess_wavefunction:multiplicity
529
mpqc:mole:multiplicity
541
start thread: 0.00 0.00
542
stop thread: 0.00 0.00
544
local data: 0.00 0.00
556
start thread: 0.00 0.00
557
stop thread: 0.00 0.00
559
local data: 0.00 0.00
570
start thread: 0.01 0.00
571
stop thread: 0.00 0.00
573
local data: 0.00 0.00
578
compute gradient: 0.21 0.23
580
one electron gradient: 0.04 0.03
581
overlap gradient: 0.00 0.01
582
two electron gradient: 0.17 0.19
583
contribution: 0.03 0.04
584
start thread: 0.03 0.04
585
stop thread: 0.00 0.00
594
start thread: 0.04 0.03
595
stop thread: 0.00 0.00
597
local data: 0.00 0.00
603
End Time: Sat Apr 6 13:35:44 2002