source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfccpvqzc2v.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: 8.1 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@n84
7 Start Time: Sun Jan 9 18:47:38 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 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): 6 0 2 2
33 Maximum orthogonalization residual = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
36 nbasis = 10
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 = 31983182 bytes
46 nuclear repulsion energy = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 37 10 21 21
71 Maximum orthogonalization residual = 4.84341
72 Minimum orthogonalization residual = 8.39838e-05
73 The number of electrons in the projected density = 13.9884
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 89
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfccpvqzc2v
83 restart_file = basis2_alhscfccpvqzc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 4141812 bytes
98 integral cache = 27794108 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 8835410 integrals
102 iter 1 energy = -242.0667599510 delta = 7.18311e-01
103 8835410 integrals
104 iter 2 energy = -242.4548482411 delta = 7.05462e-01
105 8835410 integrals
106 iter 3 energy = -242.4630889082 delta = 1.71892e-02
107 8835410 integrals
108 iter 4 energy = -242.4636859666 delta = 1.70527e-03
109 8835410 integrals
110 iter 5 energy = -242.4637539183 delta = 7.05335e-04
111 8835410 integrals
112 iter 6 energy = -242.4637576145 delta = 1.62925e-04
113 8835410 integrals
114 iter 7 energy = -242.4637578425 delta = 3.23970e-05
115 8835410 integrals
116 iter 8 energy = -242.4637578918 delta = 2.20350e-05
117 8835410 integrals
118 iter 9 energy = -242.4637578921 delta = 1.78859e-06
119 8835383 integrals
120 iter 10 energy = -242.4637578922 delta = 2.04375e-07
121 8835410 integrals
122 iter 11 energy = -242.4637578922 delta = 8.29328e-08
123
124 HOMO is 5 A1 = -0.288756
125 LUMO is 2 B2 = 0.022855
126
127 total scf energy = -242.4637578922
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Al 0.0000000000 0.0000000000 -0.0005145031
133 2 H 0.0000000000 0.0000000000 0.0005145031
134Value of the MolecularEnergy: -242.4637578922
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0005145031
139
140 Function Parameters:
141 value_accuracy = 5.160214e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 5.160214e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HAl
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
166 2 H [ 0.0000000000 0.0000000000 1.6500000000]
167 }
168 )
169 Atomic Masses:
170 26.98154 1.00783
171
172 Bonds:
173 STRE s1 1.65000 1 2 Al-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 89
182 nshell = 24
183 nprim = 45
184 name = "cc-pVQZ"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
187 1 Al 0.651177 5.853190 6.491377 0.003555 0.000619 0.000082
188 2 H -0.651177 1.631106 0.018619 0.001434 0.000019
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 7
198 docc = [ 5 0 1 1 ]
199
200 The following keywords in "basis2_alhscfccpvqzc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 39.07 39.10
206 NAO: 0.12 0.12
207 calc: 38.73 38.73
208 compute gradient: 8.74 8.74
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.14 0.14
211 overlap gradient: 0.06 0.06
212 two electron gradient: 8.54 8.54
213 contribution: 7.01 7.01
214 start thread: 7.00 7.00
215 stop thread: 0.00 0.00
216 setup: 1.53 1.53
217 vector: 29.99 29.99
218 density: 0.00 0.01
219 evals: 0.03 0.02
220 extrap: 0.01 0.02
221 fock: 29.73 29.71
222 accum: 0.00 0.00
223 ao_gmat: 29.27 29.28
224 start thread: 29.27 29.27
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.03 0.03
228 setup: 0.17 0.17
229 sum: 0.00 0.00
230 symm: 0.22 0.20
231 input: 0.22 0.25
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.01 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.01 0.00
239 start thread: 0.01 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:48:17 2005
248
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