source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_qnewtopt.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 9.7 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:51:21 2005
8
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
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
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/sto-3g.kv.
25
26 CLSCF::init: total charge = 0
27
28 Starting from core Hamiltonian guess
29
30 Using symmetric orthogonalization.
31 n(basis): 4 0 2 1
32 Maximum orthogonalization residual = 1.9104
33 Minimum orthogonalization residual = 0.344888
34 docc = [ 3 0 1 1 ]
35 nbasis = 7
36
37 Molecular formula H2O
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = ckpt_qnewtopt
42 restart_file = ckpt_qnewtopt.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = no
48 optimize = yes
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53 SCF::compute: energy accuracy = 1.0000000e-06
54
55 integral intermediate storage = 15938 bytes
56 integral cache = 15983614 bytes
57 nuclear repulsion energy = 9.1571164826
58
59 565 integrals
60 iter 1 energy = -74.6468200605 delta = 7.47315e-01
61 565 integrals
62 iter 2 energy = -74.9403205737 delta = 2.28186e-01
63 565 integrals
64 iter 3 energy = -74.9595588686 delta = 6.73664e-02
65 565 integrals
66 iter 4 energy = -74.9606496992 delta = 1.99313e-02
67 565 integrals
68 iter 5 energy = -74.9607021278 delta = 4.63824e-03
69 565 integrals
70 iter 6 energy = -74.9607024807 delta = 3.51696e-04
71 565 integrals
72 iter 7 energy = -74.9607024819 delta = 2.28520e-05
73
74 HOMO is 1 B2 = -0.386942
75 LUMO is 4 A1 = 0.592900
76
77 total scf energy = -74.9607024819
78
79 SCF::compute: gradient accuracy = 1.0000000e-04
80
81 Total Gradient:
82 1 O 0.0000000000 0.0000000000 -0.0729842562
83 2 H -0.0120904587 -0.0000000000 0.0364921281
84 3 H 0.0120904587 -0.0000000000 0.0364921281
85
86 Max Gradient : 0.0729842562 0.0001000000 no
87 Max Displacement : 0.1100275910 0.0001000000 no
88 Gradient*Displace: 0.0116038797 0.0001000000 no
89
90 taking step of size 0.195457
91
92 CLHF: changing atomic coordinates:
93 Molecular formula: H2O
94 molecule<Molecule>: (
95 symmetry = c2v
96 unit = "angstrom"
97 { n atoms geometry }={
98 1 O [ 0.0000000000 0.0000000000 0.4275970379]
99 2 H [ 0.7743131316 0.0000000000 -0.2137985190]
100 3 H [ -0.7743131316 -0.0000000000 -0.2137985190]
101 }
102 )
103 Atomic Masses:
104 15.99491 1.00783 1.00783
105
106 SCF::compute: energy accuracy = 3.0070108e-06
107
108 integral intermediate storage = 15938 bytes
109 integral cache = 15983614 bytes
110 nuclear repulsion energy = 8.7625686460
111
112 Using symmetric orthogonalization.
113 n(basis): 4 0 2 1
114 Maximum orthogonalization residual = 1.88345
115 Minimum orthogonalization residual = 0.373661
116 565 integrals
117 iter 1 energy = -74.9600557449 delta = 7.67347e-01
118 565 integrals
119 iter 2 energy = -74.9645681481 delta = 3.09347e-02
120 565 integrals
121 iter 3 energy = -74.9652130525 delta = 1.26253e-02
122 565 integrals
123 iter 4 energy = -74.9652938464 delta = 5.66900e-03
124 565 integrals
125 iter 5 energy = -74.9652956217 delta = 7.28193e-04
126 565 integrals
127 iter 6 energy = -74.9652956526 delta = 9.96747e-05
128
129 HOMO is 1 B2 = -0.391460
130 LUMO is 4 A1 = 0.565640
131
132 total scf energy = -74.9652956526
133
134 SCF::compute: gradient accuracy = 3.0070108e-04
135
136 Total Gradient:
137 1 O 0.0000000000 0.0000000000 0.0189281475
138 2 H 0.0161925632 -0.0000000000 -0.0094640738
139 3 H -0.0161925632 -0.0000000000 -0.0094640738
140
141 Max Gradient : 0.0189281475 0.0001000000 no
142 Max Displacement : 0.0462248288 0.0001000000 no
143 Gradient*Displace: 0.0014817502 0.0001000000 no
144
145 taking step of size 0.058908
146
147 CLHF: changing atomic coordinates:
148 Molecular formula: H2O
149 molecule<Molecule>: (
150 symmetry = c2v
151 unit = "angstrom"
152 { n atoms geometry }={
153 1 O [ 0.0000000000 0.0000000000 0.4278812080]
154 2 H [ 0.7498520039 0.0000000000 -0.2139406040]
155 3 H [ -0.7498520039 -0.0000000000 -0.2139406040]
156 }
157 )
158 Atomic Masses:
159 15.99491 1.00783 1.00783
160
161 SCF::compute: energy accuracy = 1.0655261e-06
162
163 integral intermediate storage = 15938 bytes
164 integral cache = 15983614 bytes
165 nuclear repulsion energy = 8.9310141619
166
167 Using symmetric orthogonalization.
168 n(basis): 4 0 2 1
169 Maximum orthogonalization residual = 1.91335
170 Minimum orthogonalization residual = 0.361664
171 565 integrals
172 iter 1 energy = -74.9655992543 delta = 7.79917e-01
173 565 integrals
174 iter 2 energy = -74.9658114788 delta = 5.80307e-03
175 565 integrals
176 iter 3 energy = -74.9658210200 delta = 1.09592e-03
177 565 integrals
178 iter 4 energy = -74.9658214099 delta = 2.89996e-04
179 565 integrals
180 iter 5 energy = -74.9658214119 delta = 1.70445e-05
181 565 integrals
182 iter 6 energy = -74.9658214122 delta = 1.14764e-05
183
184 HOMO is 1 B2 = -0.393473
185 LUMO is 4 A1 = 0.585729
186
187 total scf energy = -74.9658214122
188
189 SCF::compute: gradient accuracy = 1.0655261e-04
190
191 Total Gradient:
192 1 O -0.0000000000 0.0000000000 0.0004917690
193 2 H -0.0049560028 -0.0000000000 -0.0002458845
194 3 H 0.0049560028 -0.0000000000 -0.0002458845
195
196 Max Gradient : 0.0049560028 0.0001000000 no
197 Max Displacement : 0.0166002198 0.0001000000 no
198 Gradient*Displace: 0.0001709564 0.0001000000 no
199
200 taking step of size 0.022950
201
202 CLHF: changing atomic coordinates:
203 Molecular formula: H2O
204 molecule<Molecule>: (
205 symmetry = c2v
206 unit = "angstrom"
207 { n atoms geometry }={
208 1 O [ 0.0000000000 0.0000000000 0.4232792965]
209 2 H [ 0.7586364625 0.0000000000 -0.2116396482]
210 3 H [ -0.7586364625 -0.0000000000 -0.2116396482]
211 }
212 )
213 Atomic Masses:
214 15.99491 1.00783 1.00783
215 The optimization has NOT converged.
216
217 Function Parameters:
218 value_accuracy = 3.373049e-09 (1.065526e-06)
219 gradient_accuracy = 3.373049e-07 (1.065526e-04)
220 hessian_accuracy = 0.000000e+00 (1.000000e-04)
221
222 Molecular Coordinates:
223 IntMolecularCoor Parameters:
224 update_bmat = no
225 scale_bonds = 1
226 scale_bends = 1
227 scale_tors = 1
228 scale_outs = 1
229 symmetry_tolerance = 1.000000e-05
230 simple_tolerance = 1.000000e-03
231 coordinate_tolerance = 1.000000e-07
232 have_fixed_values = 0
233 max_update_steps = 100
234 max_update_disp = 0.500000
235 have_fixed_values = 0
236
237 Molecular formula: H2O
238 molecule<Molecule>: (
239 symmetry = c2v
240 unit = "angstrom"
241 { n atoms geometry }={
242 1 O [ 0.0000000000 0.0000000000 0.4232792965]
243 2 H [ 0.7586364625 0.0000000000 -0.2116396482]
244 3 H [ -0.7586364625 -0.0000000000 -0.2116396482]
245 }
246 )
247 Atomic Masses:
248 15.99491 1.00783 1.00783
249
250 Bonds:
251 STRE s1 0.98927 1 2 O-H
252 STRE s2 0.98927 1 3 O-H
253 Bends:
254 BEND b1 100.14665 2 1 3 H-O-H
255
256 SymmMolecularCoor Parameters:
257 change_coordinates = no
258 transform_hessian = yes
259 max_kappa2 = 10.000000
260
261 GaussianBasisSet:
262 nbasis = 7
263 nshell = 4
264 nprim = 12
265 name = "STO-3G"
266 SCF Parameters:
267 maxiter = 40
268 density_reset_frequency = 10
269 level_shift = 0.000000
270
271 CLSCF Parameters:
272 charge = 0
273 ndocc = 5
274 docc = [ 3 0 1 1 ]
275
276 CPU Wall
277mpqc: 0.15 0.15
278 calc: 0.10 0.10
279 compute gradient: 0.03 0.03
280 nuc rep: 0.00 0.00
281 one electron gradient: 0.01 0.01
282 overlap gradient: 0.01 0.00
283 two electron gradient: 0.01 0.02
284 contribution: 0.00 0.01
285 start thread: 0.00 0.01
286 stop thread: 0.00 0.00
287 setup: 0.01 0.01
288 vector: 0.06 0.07
289 density: 0.01 0.00
290 evals: 0.01 0.01
291 extrap: 0.01 0.01
292 fock: 0.02 0.03
293 accum: 0.00 0.00
294 ao_gmat: 0.01 0.01
295 start thread: 0.01 0.01
296 stop thread: 0.00 0.00
297 init pmax: 0.00 0.00
298 local data: 0.00 0.00
299 setup: 0.01 0.01
300 sum: 0.00 0.00
301 symm: 0.00 0.01
302 input: 0.04 0.04
303
304 End Time: Sun Jan 9 18:51:21 2005
305
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