2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Tue Aug 5 15:49:10 2003
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 1).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 1
14
Using IntegralV3 by default for molecular integrals evaluation
16
Reading file /home/cljanss/src/SC/lib/atominfo.kv.
18
IntCoorGen: generated 3 coordinates.
19
Forming optimization coordinates:
20
SymmMolecularCoor::form_variable_coordinates()
21
expected 3 coordinates
22
found 2 variable coordinates
23
found 0 constant coordinates
24
Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
25
Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
27
CLSCF::init: total charge = 0
29
Starting from core Hamiltonian guess
31
Using symmetric orthogonalization.
33
Maximum orthogonalization residual = 3.50763
34
Minimum orthogonalization residual = 0.0574104
38
CLSCF::init: total charge = 0
40
Projecting guess wavefunction into the present basis set
42
SCF::compute: energy accuracy = 1.0000000e-06
44
integral intermediate storage = 519368 bytes
45
integral cache = 31478952 bytes
46
nuclear repulsion energy = 9.1571164588
49
iter 1 energy = -75.6929826973 delta = 2.35942e-01
51
iter 2 energy = -75.9969199201 delta = 5.90609e-02
53
iter 3 energy = -76.0095041153 delta = 1.43489e-02
55
iter 4 energy = -76.0104942081 delta = 5.95029e-03
57
iter 5 energy = -76.0106554883 delta = 1.61684e-03
59
iter 6 energy = -76.0106673002 delta = 6.25926e-04
61
iter 7 energy = -76.0106682882 delta = 2.13656e-04
63
iter 8 energy = -76.0106683083 delta = 3.37517e-05
65
iter 9 energy = -76.0106683092 delta = 6.20338e-06
67
iter 10 energy = -76.0106683092 delta = 1.59873e-06
69
HOMO is 1 B2 = -0.504005
70
LUMO is 4 A1 = 0.218660
72
total scf energy = -76.0106683092
74
Projecting the guess density.
76
The number of electrons in the guess density = 10
77
Using symmetric orthogonalization.
79
Maximum orthogonalization residual = 3.66509
80
Minimum orthogonalization residual = 0.0352018
81
The number of electrons in the projected density = 9.99253
85
Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
90
matrixkit = <ReplSCMatrixKit>
91
filename = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v
92
restart_file = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.ckpt
104
SCF::compute: energy accuracy = 1.0000000e-08
106
integral intermediate storage = 1604320 bytes
107
integral cache = 30390880 bytes
108
nuclear repulsion energy = 9.1571164588
111
iter 1 energy = -75.9894459794 delta = 1.63329e-01
113
iter 2 energy = -76.0251605458 delta = 1.17686e-02
115
iter 3 energy = -76.0258587095 delta = 1.94237e-03
117
iter 4 energy = -76.0258857767 delta = 4.37784e-04
119
iter 5 energy = -76.0258879700 delta = 1.05751e-04
121
iter 6 energy = -76.0258882354 delta = 4.25530e-05
123
iter 7 energy = -76.0258882399 delta = 5.95052e-06
125
iter 8 energy = -76.0258882402 delta = 2.04017e-06
127
iter 9 energy = -76.0258882403 delta = 3.87937e-07
129
iter 10 energy = -76.0258882403 delta = 5.58911e-08
131
iter 11 energy = -76.0258882403 delta = 1.32442e-08
133
HOMO is 1 B2 = -0.491067
134
LUMO is 4 A1 = 0.185922
136
total scf energy = -76.0258882403
138
Entered SBS A intermediates evaluator
140
Memory available per node: 32000000 Bytes
141
Static memory used per node: 1746496 Bytes
142
Total memory used per node: 2308096 Bytes
143
Memory required for one pass: 2308096 Bytes
144
Minimum memory required: 1858816 Bytes
146
npass rest nbasis nshell nfuncmax
150
Memory used for integral storage: 1731520 Bytes
151
Size of global distributed array: 345600 Bytes
152
Will hold transformed integrals in memory
154
Begin loop over shells (grt, 1.+2. q.t.)
155
working on shell pair ( 0 0), 1.5% complete
156
working on shell pair ( 3 0), 10.6% complete
157
working on shell pair ( 4 2), 19.7% complete
158
working on shell pair ( 5 3), 28.8% complete
159
working on shell pair ( 6 3), 37.9% complete
160
working on shell pair ( 7 2), 47.0% complete
161
working on shell pair ( 8 0), 56.1% complete
162
working on shell pair ( 8 6), 65.2% complete
163
working on shell pair ( 9 3), 74.2% complete
164
working on shell pair ( 9 9), 83.3% complete
165
working on shell pair ( 10 5), 92.4% complete
166
End of loop over shells
172
Entered ABS A intermediates evaluator
174
Memory available per node: 32000000 Bytes
175
Static memory used per node: 1766664 Bytes
176
Total memory used per node: 2048504 Bytes
177
Memory required for one pass: 2048504 Bytes
178
Minimum memory required: 1824504 Bytes
180
npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
184
Using canonical orthogonalization.
186
Maximum orthogonalization residual = 5.65442
187
Minimum orthogonalization residual = 0.00288355
188
Memory used for integral storage: 1738240 Bytes
189
Size of global distributed array: 164000 Bytes
190
Will hold transformed integrals in memory
192
Begin loop over shells (grt, 1.+2. q.t.)
193
working on shell pair ( 0 0), 0.5% complete
194
working on shell pair ( 1 1), 10.1% complete
195
working on shell pair ( 2 2), 19.7% complete
196
working on shell pair ( 3 3), 29.3% complete
197
working on shell pair ( 4 4), 38.9% complete
198
working on shell pair ( 5 5), 48.5% complete
199
working on shell pair ( 6 6), 58.1% complete
200
working on shell pair ( 7 7), 67.7% complete
201
working on shell pair ( 8 8), 77.3% complete
202
working on shell pair ( 9 9), 86.9% complete
203
working on shell pair ( 10 10), 96.5% complete
204
End of loop over shells
208
Basis Set completeness diagnostics:
209
-Tr(V)/Tr(B) for alpha-alpha pairs: 0.069982
210
-Tr(V)/Tr(B) for alpha-beta pairs: 0.146712
212
Alpha-alpha MBPT2-R12/A pair energies:
213
i j mp2(ij) r12(ij) mp2-r12(ij)
214
----- ----- ------------ ------------ ------------
215
2 1 -0.000022444 -0.004789482 -0.004811925
216
3 1 -0.000234727 -0.002097794 -0.002332521
217
3 2 -0.003960461 -0.002408720 -0.006369181
218
4 1 -0.000264442 -0.003295913 -0.003560354
219
4 2 -0.003747485 -0.002769336 -0.006516821
220
4 3 -0.012542918 -0.002085151 -0.014628069
221
5 1 -0.000289040 -0.003545596 -0.003834636
222
5 2 -0.003902777 -0.003157390 -0.007060167
223
5 3 -0.013243015 -0.002184662 -0.015427676
224
5 4 -0.013233124 -0.002632043 -0.015865167
226
Alpha-beta MBPT2-R12/A pair energies:
227
i j mp2(ij) r12(ij) mp2-r12(ij)
228
----- ----- ------------ ------------ ------------
229
1 1 -0.000427901 -0.217279931 -0.217707833
230
1 2 -0.000129905 -0.014259062 -0.014388967
231
1 3 -0.000116259 -0.001988177 -0.002104436
232
1 4 -0.000149795 -0.004624395 -0.004774190
233
1 5 -0.000151731 -0.003661184 -0.003812915
234
2 1 -0.000129905 -0.014259062 -0.014388967
235
2 2 -0.008947046 -0.012530345 -0.021477390
236
2 3 -0.007126329 -0.006180880 -0.013307209
237
2 4 -0.005670300 -0.006398620 -0.012068920
238
2 5 -0.005513297 -0.007379313 -0.012892611
239
3 1 -0.000116259 -0.001988177 -0.002104436
240
3 2 -0.007126329 -0.006180880 -0.013307209
241
3 3 -0.019751020 -0.006854538 -0.026605558
242
3 4 -0.009497153 -0.002357346 -0.011854499
243
3 5 -0.007762950 -0.003392967 -0.011155917
244
4 1 -0.000149795 -0.004624395 -0.004774190
245
4 2 -0.005670300 -0.006398620 -0.012068920
246
4 3 -0.009497153 -0.002357346 -0.011854499
247
4 4 -0.017329041 -0.010470319 -0.027799360
248
4 5 -0.008329162 -0.004582633 -0.012911794
249
5 1 -0.000151731 -0.003661184 -0.003812915
250
5 2 -0.005513297 -0.007379313 -0.012892611
251
5 3 -0.007762950 -0.003392967 -0.011155917
252
5 4 -0.008329162 -0.004582633 -0.012911794
253
5 5 -0.016925640 -0.010487241 -0.027412881
255
RHF energy [au]: -76.025888240260
256
MP2 correlation energy [au]: -0.203714841798
257
(MBPT2)-R12/ A correlation energy [au]: -0.396237616291
258
MBPT2-R12/ A correlation energy [au]: -0.599952458089
259
MBPT2-R12/ A energy [au]: -76.625840698349
261
Value of the MolecularEnergy: -76.6258406983
264
Standard Approximation: A
265
Spin-adapted algorithm: false
266
Transformed Integrals file: /tmp/r12ints.dat
277
value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
278
gradient_accuracy = 0.000000e+00 (1.000000e-06)
279
hessian_accuracy = 0.000000e+00 (1.000000e-04)
281
Molecular Coordinates:
282
IntMolecularCoor Parameters:
288
symmetry_tolerance = 1.000000e-05
289
simple_tolerance = 1.000000e-03
290
coordinate_tolerance = 1.000000e-07
291
have_fixed_values = 0
292
max_update_steps = 100
293
max_update_disp = 0.500000
294
have_fixed_values = 0
296
Molecular formula: H2O
297
molecule<Molecule>: (
300
{ n atoms geometry }={
301
1 O [ 0.0000000000 0.0000000000 0.3693729440]
302
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
303
3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
307
15.99491 1.00783 1.00783
310
STRE s1 0.96000 1 2 O-H
311
STRE s2 0.96000 1 3 O-H
313
BEND b1 109.50000 2 1 3 H-O-H
315
SymmMolecularCoor Parameters:
316
change_coordinates = no
317
transform_hessian = yes
318
max_kappa2 = 10.000000
325
Reference Wavefunction:
327
value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
328
gradient_accuracy = 0.000000e+00 (1.000000e-06)
329
hessian_accuracy = 0.000000e+00 (1.000000e-04)
332
Molecular formula: H2O
333
molecule<Molecule>: (
336
{ n atoms geometry }={
337
1 O [ 0.0000000000 0.0000000000 0.3693729440]
338
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
339
3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
343
15.99491 1.00783 1.00783
352
density_reset_frequency = 10
354
savestate_frequency = 1
355
level_shift = 0.000000
363
The following keywords in "mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in" were ignored:
364
mpqc:mole:reference:guess_wavefunction:multiplicity
365
mpqc:mole:reference:multiplicity
370
mp2-r12/a energy: 2.29 3.02
371
mp2-r12/a pair energies: 0.00 0.00
372
r12a-abs-mem: 0.82 0.83
373
mp2-r12/a passes: 0.80 0.82
375
MO ints store: 0.00 0.00
376
grt+1.qt+2.qt: 0.80 0.81
377
mp2-r12a intermeds: 0.00 0.00
378
MO ints contraction: 0.00 0.00
379
MO ints retrieve: 0.00 0.00
380
r12a-sbs-mem: 0.40 0.41
381
mp2-r12/a passes: 0.39 0.39
384
MO ints store: 0.00 0.00
385
compute emp2: 0.00 0.00
386
grt+1.qt+2.qt: 0.38 0.38
387
mp2-r12a intermeds: 0.01 0.01
388
MO ints contraction: 0.01 0.01
389
MO ints retrieve: 0.00 0.00
397
start thread: 1.00 1.72
398
stop thread: 0.00 0.00
400
local data: 0.00 0.00
412
start thread: 0.12 0.12
413
stop thread: 0.00 0.00
415
local data: 0.00 0.00
420
End Time: Tue Aug 5 15:49:13 2003