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 13:35:21 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/6-311gSS.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
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matrixkit = <ReplSCMatrixKit>
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filename = h2ofrq_scf6311gssc1frq
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restart_file = h2ofrq_scf6311gssc1frq.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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Projecting guess wavefunction into the present basis set
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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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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.9104
65
Minimum orthogonalization residual = 0.344888
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47196e-01
71
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
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iter 6 energy = -74.9607024821 delta = 3.66040e-04
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iter 7 energy = -74.9607024827 delta = 1.47732e-05
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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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Projecting the guess density.
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The number of electrons in the guess density = 10
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.46641
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Minimum orthogonalization residual = 0.0188915
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The number of electrons in the projected density = 9.99139
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -75.7283928106 delta = 9.87360e-02
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iter 2 energy = -76.0314750633 delta = 3.60005e-02
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iter 3 energy = -76.0437203673 delta = 6.49018e-03
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iter 4 energy = -76.0452918417 delta = 2.49056e-03
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iter 5 energy = -76.0456219144 delta = 9.38963e-04
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iter 6 energy = -76.0456765911 delta = 5.91379e-04
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iter 7 energy = -76.0456769437 delta = 3.76481e-05
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iter 8 energy = -76.0456769851 delta = 1.26111e-05
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iter 9 energy = -76.0456769889 delta = 3.98043e-06
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HOMO is 5 A = -0.497602
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LUMO is 6 A = 0.150997
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total scf energy = -76.0456769889
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Value of the MolecularEnergy: -76.0456769889
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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
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only_totally_symmetric: no
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Beginning displacement 0:
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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 = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1571164588
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Using symmetric orthogonalization.
146
Maximum orthogonalization residual = 4.46641
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Minimum orthogonalization residual = 0.0188915
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iter 1 energy = -76.0456771429 delta = 8.83363e-02
151
iter 2 energy = -76.0456769891 delta = 1.23427e-07
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HOMO is 5 A = -0.497601
154
LUMO is 6 A = 0.150997
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total scf energy = -76.0456769891
158
SCF::compute: gradient accuracy = 1.0000000e-05
161
1 O -0.0000000000 -0.0000000000 0.0142374752
162
2 H 0.0231236234 0.0000000000 -0.0071187376
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3 H -0.0231236234 0.0000000000 -0.0071187376
165
Beginning displacement 1:
166
Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
169
SCF::compute: energy accuracy = 1.0000000e-07
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integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1192817707
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Using symmetric orthogonalization.
177
Maximum orthogonalization residual = 4.45684
178
Minimum orthogonalization residual = 0.0191614
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iter 1 energy = -76.0450966116 delta = 8.78958e-02
182
iter 2 energy = -76.0453023308 delta = 1.35966e-03
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iter 3 energy = -76.0453065386 delta = 2.14675e-04
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iter 4 energy = -76.0453068814 delta = 4.17041e-05
188
iter 5 energy = -76.0453069334 delta = 1.33567e-05
190
iter 6 energy = -76.0453069471 delta = 8.73722e-06
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iter 7 energy = -76.0453069475 delta = 1.50091e-06
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iter 8 energy = -76.0453069475 delta = 3.24149e-07
196
HOMO is 5 A = -0.497334
197
LUMO is 6 A = 0.150421
199
total scf energy = -76.0453069475
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SCF::compute: gradient accuracy = 1.0000000e-05
204
1 O 0.0045867203 -0.0000000000 0.0188793278
205
2 H 0.0241218068 0.0000000000 -0.0078276145
206
3 H -0.0287085271 0.0000000000 -0.0110517133
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Beginning displacement 2:
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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.
212
SCF::compute: energy accuracy = 1.0000000e-07
214
integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1456463235
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Using symmetric orthogonalization.
220
Maximum orthogonalization residual = 4.46927
221
Minimum orthogonalization residual = 0.0188613
223
iter 1 energy = -76.0455326407 delta = 8.85148e-02
225
iter 2 energy = -76.0457014576 delta = 8.29651e-04
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iter 3 energy = -76.0457043003 delta = 1.19962e-04
229
iter 4 energy = -76.0457044255 delta = 2.25067e-05
231
iter 5 energy = -76.0457044422 delta = 6.03318e-06
233
iter 6 energy = -76.0457044459 delta = 3.41725e-06
235
iter 7 energy = -76.0457044462 delta = 1.04955e-06
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iter 8 energy = -76.0457044462 delta = 1.62032e-07
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HOMO is 5 A = -0.497763
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LUMO is 6 A = 0.150683
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total scf energy = -76.0457044462
244
SCF::compute: gradient accuracy = 1.0000000e-05
247
1 O 0.0008719458 0.0000000000 0.0173378993
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2 H 0.0229816449 -0.0000000000 -0.0083592397
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3 H -0.0238535907 -0.0000000000 -0.0089786595
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Beginning displacement 3:
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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 = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1353518961
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Using symmetric orthogonalization.
263
Maximum orthogonalization residual = 4.46147
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Minimum orthogonalization residual = 0.0190285
266
iter 1 energy = -76.0450942083 delta = 8.84675e-02
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iter 2 energy = -76.0454372097 delta = 1.26195e-03
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iter 3 energy = -76.0454434189 delta = 1.98119e-04
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iter 4 energy = -76.0454438439 delta = 3.56961e-05
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iter 5 energy = -76.0454438908 delta = 9.50841e-06
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iter 6 energy = -76.0454439034 delta = 6.07094e-06
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iter 7 energy = -76.0454439045 delta = 2.10123e-06
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iter 8 energy = -76.0454439045 delta = 2.89256e-07
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HOMO is 5 A = -0.497473
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LUMO is 6 A = 0.150640
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total scf energy = -76.0454439045
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SCF::compute: gradient accuracy = 1.0000000e-05
290
1 O -0.0084588722 0.0000000000 0.0170153915
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2 H 0.0291437145 -0.0000000000 -0.0114860219
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3 H -0.0206848424 -0.0000000000 -0.0055293696
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Beginning displacement 4:
295
Molecule: setting point group to c1
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Displacement is A in c1. Using point group c1 for displaced molecule.
298
SCF::compute: energy accuracy = 1.0000000e-07
300
integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1953923585
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Using symmetric orthogonalization.
306
Maximum orthogonalization residual = 4.47601
307
Minimum orthogonalization residual = 0.0186197
309
iter 1 energy = -76.0455425566 delta = 8.91711e-02
311
iter 2 energy = -76.0459455209 delta = 2.18674e-03
313
iter 3 energy = -76.0459540687 delta = 3.36712e-04
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iter 4 energy = -76.0459547541 delta = 6.39702e-05
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iter 5 energy = -76.0459548537 delta = 1.98263e-05
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iter 6 energy = -76.0459548802 delta = 1.28559e-05
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iter 7 energy = -76.0459548809 delta = 2.03415e-06
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iter 8 energy = -76.0459548810 delta = 4.62493e-07
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HOMO is 5 A = -0.497876
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LUMO is 6 A = 0.151561
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total scf energy = -76.0459548810
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SCF::compute: gradient accuracy = 1.0000000e-05
333
1 O -0.0048452237 -0.0000000000 0.0094048279
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2 H 0.0221168615 0.0000000000 -0.0064111191
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3 H -0.0172716378 0.0000000000 -0.0029937088
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Beginning displacement 5:
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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 = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1683344701
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Using symmetric orthogonalization.
349
Maximum orthogonalization residual = 4.46352
350
Minimum orthogonalization residual = 0.0189296
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iter 1 energy = -76.0454432850 delta = 8.81667e-02
354
iter 2 energy = -76.0456168718 delta = 8.35591e-04
356
iter 3 energy = -76.0456197658 delta = 1.21451e-04
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iter 4 energy = -76.0456198940 delta = 2.30009e-05
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iter 5 energy = -76.0456199127 delta = 6.38916e-06
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iter 6 energy = -76.0456199165 delta = 3.48630e-06
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iter 7 energy = -76.0456199168 delta = 1.07253e-06
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iter 8 energy = -76.0456199168 delta = 1.71924e-07
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HOMO is 5 A = -0.497436
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LUMO is 6 A = 0.151304
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total scf energy = -76.0456199168
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SCF::compute: gradient accuracy = 1.0000000e-05
376
1 O -0.0008979946 0.0000000000 0.0111715918
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2 H 0.0232735880 -0.0000000000 -0.0058990575
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3 H -0.0223755933 0.0000000000 -0.0052725343
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Beginning displacement 6:
381
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
386
integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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nuclear repulsion energy = 9.1794144756
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Using symmetric orthogonalization.
392
Maximum orthogonalization residual = 4.47138
393
Minimum orthogonalization residual = 0.0187386
395
iter 1 energy = -76.0454324797 delta = 8.82598e-02
397
iter 2 energy = -76.0457827082 delta = 1.27710e-03
399
iter 3 energy = -76.0457889397 delta = 1.99131e-04
401
iter 4 energy = -76.0457893611 delta = 3.51660e-05
403
iter 5 energy = -76.0457894093 delta = 1.06018e-05
405
iter 6 energy = -76.0457894170 delta = 4.68621e-06
407
iter 7 energy = -76.0457894178 delta = 1.78403e-06
409
iter 8 energy = -76.0457894178 delta = 2.88049e-07
411
HOMO is 5 A = -0.497737
412
LUMO is 6 A = 0.151329
414
total scf energy = -76.0457894178
416
SCF::compute: gradient accuracy = 1.0000000e-05
419
1 O 0.0087434409 0.0000000000 0.0111845957
420
2 H 0.0167957382 0.0000000000 -0.0025137377
421
3 H -0.0255391790 -0.0000000000 -0.0086708580
422
The external rank is 6
424
Frequencies (cm-1; negative is imaginary):
430
THERMODYNAMIC ANALYSIS:
432
Contributions to the nonelectronic enthalpy at 298.15 K:
434
E0vib = 57.4025 13.7195
435
Evib(T) = 0.0044 0.0011
436
Erot(T) = 3.7185 0.8887
437
Etrans(T) = 3.7185 0.8887
438
PV(T) = 2.4790 0.5925
439
Total nonelectronic enthalpy:
440
H_nonel(T) = 67.3229 16.0906
442
Contributions to the entropy at 298.15 K and 1.0 atm:
443
J/(mol*K) cal/(mol*K)
444
S_trans(T,P) = 144.8020 34.6085
445
S_rot(T) = 49.3405 11.7927
446
S_vib(T) = 0.0166 0.0040
449
S_total(T,P) = 194.1591 46.4051
451
Various data used for thermodynamic analysis:
454
Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
456
Order of point group: 1
457
Rotational symmetry number: 1
458
Rotational temperatures (K): 44.1373, 19.5780, 13.5622
459
Electronic degeneracy: 1
462
value_accuracy = 6.652263e-08 (1.000000e-07)
463
gradient_accuracy = 6.652263e-06 (1.000000e-06)
464
hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
466
Molecular Coordinates:
467
IntMolecularCoor Parameters:
473
symmetry_tolerance = 1.000000e-05
474
simple_tolerance = 1.000000e-03
475
coordinate_tolerance = 1.000000e-07
476
have_fixed_values = 0
477
max_update_steps = 100
478
max_update_disp = 0.500000
479
have_fixed_values = 0
481
Molecular formula: H2O
482
molecule<Molecule>: (
485
{ n atoms geometry }={
486
1 O [ 0.0000000000 0.0000000000 0.3693729440]
487
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
488
3 H [ -0.7839758990 0.0000000000 -0.1846864720]
492
15.99491 1.00783 1.00783
495
STRE s1 0.96000 1 2 O-H
496
STRE s2 0.96000 1 3 O-H
498
BEND b1 109.50000 2 1 3 H-O-H
500
SymmMolecularCoor Parameters:
501
change_coordinates = no
502
transform_hessian = yes
503
max_kappa2 = 10.000000
511
SCF::compute: energy accuracy = 1.0000000e-07
513
integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
515
nuclear repulsion energy = 9.1571164588
517
Using symmetric orthogonalization.
519
Maximum orthogonalization residual = 4.46641
520
Minimum orthogonalization residual = 0.0188915
522
iter 1 energy = -76.0453917226 delta = 8.80307e-02
524
iter 2 energy = -76.0456712671 delta = 1.27952e-03
526
iter 3 energy = -76.0456765006 delta = 2.03213e-04
528
iter 4 energy = -76.0456769233 delta = 3.77592e-05
530
iter 5 energy = -76.0456769754 delta = 1.16206e-05
532
iter 6 energy = -76.0456769884 delta = 6.94788e-06
534
iter 7 energy = -76.0456769891 delta = 1.82783e-06
536
iter 8 energy = -76.0456769891 delta = 3.12842e-07
538
HOMO is 5 A = -0.497601
539
LUMO is 6 A = 0.150997
541
total scf energy = -76.0456769891
542
Natural Population Analysis:
543
n atom charge ne(S) ne(P) ne(D)
544
1 O -0.905149 3.736351 5.161301 0.007496
545
2 H 0.452574 0.544600 0.002825
546
3 H 0.452574 0.544600 0.002825
550
density_reset_frequency = 10
551
level_shift = 0.000000
558
The following keywords in "h2ofrq_scf6311gssc1frq.in" were ignored:
559
mpqc:mole:guess_wavefunction:multiplicity
560
mpqc:mole:multiplicity
572
start thread: 0.16 0.15
573
stop thread: 0.01 0.02
575
local data: 0.01 0.00
587
start thread: 0.16 0.17
588
stop thread: 0.00 0.02
590
local data: 0.01 0.00
601
start thread: 0.01 0.00
602
stop thread: 0.00 0.00
604
local data: 0.00 0.00
609
compute gradient: 1.99 2.24
611
one electron gradient: 0.14 0.14
612
overlap gradient: 0.03 0.05
613
two electron gradient: 1.82 2.05
614
contribution: 1.07 1.32
615
start thread: 1.05 1.04
616
stop thread: 0.00 0.27
625
start thread: 1.00 1.01
626
stop thread: 0.00 0.13
628
local data: 0.01 0.01
634
End Time: Sat Apr 6 13:35:26 2002