source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfccpvqzc2v.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: 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@n93
7 Start Time: Sun Jan 9 18:46:49 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/cc-pvqz.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): 42 17 33 23
73 Maximum orthogonalization residual = 6.22866
74 Minimum orthogonalization residual = 0.000411133
75 The number of electrons in the projected density = 9.99639
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 115
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfccpvqzc2v
85 restart_file = basis1_h2oscfccpvqzc2v.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 = 3507451 bytes
100 integral cache = 28385829 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 12713990 integrals
104 iter 1 energy = -75.7231281976 delta = 3.24032e-02
105 12754172 integrals
106 iter 2 energy = -76.0472721566 delta = 9.74760e-03
107 12739868 integrals
108 iter 3 energy = -76.0615129316 delta = 1.87163e-03
109 12756231 integrals
110 iter 4 energy = -76.0641807496 delta = 9.74091e-04
111 12727812 integrals
112 iter 5 energy = -76.0644455732 delta = 1.17407e-04
113 12743928 integrals
114 iter 6 energy = -76.0646523824 delta = 3.04836e-04
115 12756296 integrals
116 iter 7 energy = -76.0646547818 delta = 1.75259e-05
117 12749488 integrals
118 iter 8 energy = -76.0646550527 delta = 8.47071e-06
119 12734206 integrals
120 iter 9 energy = -76.0646550620 delta = 1.97972e-06
121 12756297 integrals
122 iter 10 energy = -76.0646550629 delta = 4.67796e-07
123 12748924 integrals
124 iter 11 energy = -76.0646550629 delta = 1.08261e-07
125 12756297 integrals
126 iter 12 energy = -76.0646550629 delta = 2.04518e-08
127
128 HOMO is 1 B2 = -0.506756
129 LUMO is 4 A1 = 0.118080
130
131 total scf energy = -76.0646550629
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 O 0.0000000000 0.0000000000 0.0106191538
137 2 H 0.0185575725 -0.0000000000 -0.0053095769
138 3 H -0.0185575725 -0.0000000000 -0.0053095769
139Value of the MolecularEnergy: -76.0646550629
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0121062711
144 2 0.0254791272
145
146 Function Parameters:
147 value_accuracy = 3.897126e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 3.897126e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: H2O
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 O [ 0.0000000000 0.0000000000 0.3700000000]
172 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
173 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
174 }
175 )
176 Atomic Masses:
177 15.99491 1.00783 1.00783
178
179 Bonds:
180 STRE s1 0.95441 1 2 O-H
181 STRE s2 0.95441 1 3 O-H
182 Bends:
183 BEND b1 109.62251 2 1 3 H-O-H
184
185 SymmMolecularCoor Parameters:
186 change_coordinates = no
187 transform_hessian = yes
188 max_kappa2 = 10.000000
189
190 GaussianBasisSet:
191 nbasis = 115
192 nshell = 34
193 nprim = 48
194 name = "cc-pVQZ"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
197 1 O -0.937119 3.733639 5.185518 0.016712 0.001102 0.000148
198 2 H 0.468560 0.528415 0.002735 0.000193 0.000097
199 3 H 0.468560 0.528415 0.002735 0.000193 0.000097
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 5
209 docc = [ 3 0 1 1 ]
210
211 The following keywords in "basis1_h2oscfccpvqzc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 45.81 45.87
217 NAO: 0.20 0.20
218 calc: 45.41 45.43
219 compute gradient: 11.53 11.53
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.24 0.23
222 overlap gradient: 0.08 0.08
223 two electron gradient: 11.21 11.21
224 contribution: 10.54 10.54
225 start thread: 10.54 10.53
226 stop thread: 0.00 0.00
227 setup: 0.67 0.67
228 vector: 33.88 33.91
229 density: 0.00 0.01
230 evals: 0.04 0.04
231 extrap: 0.05 0.04
232 fock: 33.71 33.74
233 accum: 0.00 0.00
234 ao_gmat: 33.15 33.16
235 start thread: 33.15 33.13
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.02 0.05
239 setup: 0.24 0.22
240 sum: 0.00 0.00
241 symm: 0.27 0.27
242 input: 0.20 0.23
243 vector: 0.02 0.02
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.00 0.00
247 fock: 0.01 0.01
248 accum: 0.00 0.00
249 ao_gmat: 0.01 0.00
250 start thread: 0.01 0.00
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.00 0.00
255 sum: 0.00 0.00
256 symm: 0.00 0.00
257
258 End Time: Sun Jan 9 18:47:35 2005
259
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