source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfpc3augc2v.out

Candidate_v1.7.1 stable v1.7.1
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: 8.6 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n91
7 Start Time: Sun Jan 9 18:46:43 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/pc-3-aug.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.91709
34 Minimum orthogonalization residual = 0.341238
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983614 bytes
46 nuclear repulsion energy = 9.2104861547
47
48 565 integrals
49 iter 1 energy = -74.6502873692 delta = 7.46840e-01
50 565 integrals
51 iter 2 energy = -74.9396377448 delta = 2.26644e-01
52 565 integrals
53 iter 3 energy = -74.9587707069 delta = 6.77230e-02
54 565 integrals
55 iter 4 energy = -74.9598296477 delta = 1.97077e-02
56 565 integrals
57 iter 5 energy = -74.9598805126 delta = 4.60729e-03
58 565 integrals
59 iter 6 energy = -74.9598807963 delta = 3.15131e-04
60 565 integrals
61 iter 7 energy = -74.9598807973 delta = 2.01451e-05
62
63 HOMO is 1 B2 = -0.387218
64 LUMO is 4 A1 = 0.598273
65
66 total scf energy = -74.9598807973
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 68 29 54 38
73 Maximum orthogonalization residual = 8.9746
74 Minimum orthogonalization residual = 7.48679e-06
75 The number of electrons in the projected density = 9.9975
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 189
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfpc3augc2v
85 restart_file = basis1_h2oscfpc3augc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 3513564 bytes
100 integral cache = 28199156 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 88821516 integrals
104 iter 1 energy = -75.7314013308 delta = 1.59671e-02
105 88947440 integrals
106 iter 2 energy = -76.0487457370 delta = 9.09342e-03
107 88835717 integrals
108 iter 3 energy = -76.0636799878 delta = 1.03485e-03
109 89045458 integrals
110 iter 4 energy = -76.0662103494 delta = 3.83477e-04
111 88955152 integrals
112 iter 5 energy = -76.0666861234 delta = 1.32895e-04
113 88926840 integrals
114 iter 6 energy = -76.0667860587 delta = 7.98828e-05
115 89062015 integrals
116 iter 7 energy = -76.0667905827 delta = 1.71161e-05
117 88966401 integrals
118 iter 8 energy = -76.0667914027 delta = 9.30197e-06
119 89081590 integrals
120 iter 9 energy = -76.0667914176 delta = 1.18167e-06
121 88887405 integrals
122 iter 10 energy = -76.0667914187 delta = 2.69438e-07
123 89114017 integrals
124 iter 11 energy = -76.0667914188 delta = 1.06133e-07
125
126 HOMO is 1 B2 = -0.509230
127 LUMO is 4 A1 = 0.019743
128
129 total scf energy = -76.0667914188
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 O 0.0000000000 0.0000000000 0.0109292571
135 2 H 0.0183978614 0.0000000000 -0.0054646285
136 3 H -0.0183978614 -0.0000000000 -0.0054646285
137Value of the MolecularEnergy: -76.0667914188
138
139
140 Gradient of the MolecularEnergy:
141 1 -0.0123188894
142 2 0.0251417173
143
144 Function Parameters:
145 value_accuracy = 8.256826e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 8.256826e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: H2O
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 O [ 0.0000000000 0.0000000000 0.3700000000]
170 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
171 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
172 }
173 )
174 Atomic Masses:
175 15.99491 1.00783 1.00783
176
177 Bonds:
178 STRE s1 0.95441 1 2 O-H
179 STRE s2 0.95441 1 3 O-H
180 Bends:
181 BEND b1 109.62251 2 1 3 H-O-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 189
190 nshell = 55
191 nprim = 81
192 name = "pc-3-aug"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
195 1 O -0.936884 3.734821 5.181980 0.018518 0.001363 0.000202
196 2 H 0.468442 0.528363 0.002130 0.000843 0.000222
197 3 H 0.468442 0.528363 0.002130 0.000843 0.000222
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 5
207 docc = [ 3 0 1 1 ]
208
209 The following keywords in "basis1_h2oscfpc3augc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 330.64 330.64
215 NAO: 0.57 0.57
216 calc: 329.71 329.70
217 compute gradient: 83.27 83.27
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.70 0.71
220 overlap gradient: 0.23 0.23
221 two electron gradient: 82.34 82.33
222 contribution: 80.39 80.38
223 start thread: 80.37 80.37
224 stop thread: 0.00 0.00
225 setup: 1.95 1.95
226 vector: 246.44 246.43
227 density: 0.01 0.02
228 evals: 0.11 0.11
229 extrap: 0.11 0.09
230 fock: 245.99 245.97
231 accum: 0.00 0.00
232 ao_gmat: 244.76 244.76
233 start thread: 244.76 244.75
234 stop thread: 0.00 0.00
235 init pmax: 0.01 0.00
236 local data: 0.12 0.12
237 setup: 0.43 0.44
238 sum: 0.00 0.00
239 symm: 0.58 0.57
240 input: 0.36 0.37
241 vector: 0.02 0.02
242 density: 0.00 0.00
243 evals: 0.00 0.00
244 extrap: 0.02 0.00
245 fock: 0.00 0.01
246 accum: 0.00 0.00
247 ao_gmat: 0.00 0.00
248 start thread: 0.00 0.00
249 stop thread: 0.00 0.00
250 init pmax: 0.00 0.00
251 local data: 0.00 0.00
252 setup: 0.00 0.00
253 sum: 0.00 0.00
254 symm: 0.00 0.00
255
256 End Time: Sun Jan 9 18:52:13 2005
257
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