source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc1.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: 9.0 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:18:38 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2oxalphasto3gc1
39 restart_file = clscf_h2oxalphasto3gc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 Initializing ShellExtent
53 nshell = 4
54 ncell = 26912
55 ave nsh/cell = 1.20363
56 max nsh/cell = 4
57 integral intermediate storage = 31876 bytes
58 integral cache = 31967676 bytes
59 Using symmetric orthogonalization.
60 n(SO): 7
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 Using symmetric orthogonalization.
64 n(SO): 7
65 Maximum orthogonalization residual = 1.9104
66 Minimum orthogonalization residual = 0.344888
67 Using guess wavefunction as starting vector
68
69 SCF::compute: energy accuracy = 1.0000000e-06
70
71 integral intermediate storage = 31876 bytes
72 integral cache = 31967676 bytes
73 Starting from core Hamiltonian guess
74
75 nuclear repulsion energy = 9.1571164588
76
77 733 integrals
78 iter 1 energy = -74.6468200575 delta = 7.47196e-01
79 733 integrals
80 iter 2 energy = -74.9403205745 delta = 2.23216e-01
81 733 integrals
82 iter 3 energy = -74.9595428818 delta = 6.69340e-02
83 733 integrals
84 iter 4 energy = -74.9606520926 delta = 2.02576e-02
85 733 integrals
86 iter 5 energy = -74.9607020706 delta = 4.09811e-03
87 733 integrals
88 iter 6 energy = -74.9607024821 delta = 3.66040e-04
89 733 integrals
90 iter 7 energy = -74.9607024827 delta = 1.47732e-05
91
92 HOMO is 5 A = -0.386942
93 LUMO is 6 A = 0.592900
94
95 total scf energy = -74.9607024827
96
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -74.4671646473 delta = 7.72168e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020465296
104 iter 2 energy = -74.4675374550 delta = 1.09824e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020332383
107 iter 3 energy = -74.4675434129 delta = 5.47366e-03
108 Total integration points = 11317
109 Integrated electron density error = 0.000020401857
110 iter 4 energy = -74.4675868258 delta = 2.84915e-03
111 Total integration points = 46071
112 Integrated electron density error = 0.000001553379
113 iter 5 energy = -74.4675681886 delta = 5.69187e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001553376
116 iter 6 energy = -74.4675681887 delta = 3.06182e-06
117 Total integration points = 46071
118 Integrated electron density error = 0.000001553376
119 iter 7 energy = -74.4675681887 delta = 2.40002e-07
120 Total integration points = 46071
121 Integrated electron density error = 0.000001553376
122 iter 8 energy = -74.4675681887 delta = 2.33192e-08
123
124 HOMO is 5 A = -0.019420
125 LUMO is 6 A = 0.341158
126
127 total scf energy = -74.4675681887
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Initializing ShellExtent
132 nshell = 4
133 ncell = 26912
134 ave nsh/cell = 1.20363
135 max nsh/cell = 4
136 Total integration points = 46071
137 Integrated electron density error = 0.000001553523
138 Total Gradient:
139 1 O -0.0000000000 -0.0000000000 -0.1171336104
140 2 H -0.0405198784 0.0000000000 0.0585668052
141 3 H 0.0405198784 0.0000000000 0.0585668052
142
143 Value of the MolecularEnergy: -74.4675681887
144
145
146 Gradient of the MolecularEnergy:
147 1 0.1008693661
148 2 -0.0272132640
149
150 Closed Shell Kohn-Sham (CLKS) Parameters:
151 Function Parameters:
152 value_accuracy = 2.986624e-11 (1.000000e-08) (computed)
153 gradient_accuracy = 2.986624e-09 (1.000000e-06) (computed)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecular Coordinates:
157 IntMolecularCoor Parameters:
158 update_bmat = no
159 scale_bonds = 1.0000000000
160 scale_bends = 1.0000000000
161 scale_tors = 1.0000000000
162 scale_outs = 1.0000000000
163 symmetry_tolerance = 1.000000e-05
164 simple_tolerance = 1.000000e-03
165 coordinate_tolerance = 1.000000e-07
166 have_fixed_values = 0
167 max_update_steps = 100
168 max_update_disp = 0.500000
169 have_fixed_values = 0
170
171 Molecular formula: H2O
172 molecule<Molecule>: (
173 symmetry = c1
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 O [ 0.0000000000 0.0000000000 0.3693729440]
177 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
178 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
179 }
180 )
181 Atomic Masses:
182 15.99491 1.00783 1.00783
183
184 Bonds:
185 STRE s1 0.96000 1 2 O-H
186 STRE s2 0.96000 1 3 O-H
187 Bends:
188 BEND b1 109.50000 2 1 3 H-O-H
189
190 SymmMolecularCoor Parameters:
191 change_coordinates = no
192 transform_hessian = yes
193 max_kappa2 = 10.000000
194
195 GaussianBasisSet:
196 nbasis = 7
197 nshell = 4
198 nprim = 12
199 name = "STO-3G"
200 Natural Population Analysis:
201 n atom charge ne(S) ne(P)
202 1 O -0.420868 3.746633 4.674235
203 2 H 0.210434 0.789566
204 3 H 0.210434 0.789566
205
206 SCF Parameters:
207 maxiter = 40
208 density_reset_frequency = 10
209 level_shift = 0.000000
210
211 CLSCF Parameters:
212 charge = 0.0000000000
213 ndocc = 5
214 docc = [ 5 ]
215
216 Functional:
217 Standard Density Functional: XALPHA
218 Sum of Functionals:
219 +1.0000000000000000
220 XalphaFunctional: alpha = 0.70000000
221 Integrator:
222 RadialAngularIntegrator:
223 Pruned fine grid employed
224 The following keywords in "clscf_h2oxalphasto3gc1.in" were ignored:
225 mpqc:mole:guess_wavefunction:multiplicity
226 mpqc:mole:multiplicity
227
228 CPU Wall
229mpqc: 1.90 2.13
230 NAO: 0.00 0.00
231 calc: 1.76 2.00
232 compute gradient: 0.73 0.84
233 nuc rep: 0.00 0.00
234 one electron gradient: 0.01 0.00
235 overlap gradient: 0.00 0.00
236 two electron gradient: 0.72 0.84
237 grad: 0.72 0.84
238 integrate: 0.56 0.68
239 two-body: 0.03 0.03
240 contribution: 0.01 0.01
241 start thread: 0.01 0.01
242 stop thread: 0.00 0.00
243 setup: 0.02 0.02
244 vector: 1.03 1.15
245 density: 0.00 0.00
246 evals: 0.00 0.00
247 extrap: 0.01 0.00
248 fock: 0.85 0.98
249 accum: 0.00 0.00
250 init pmax: 0.00 0.00
251 integrate: 0.85 0.97
252 local data: 0.00 0.00
253 setup: 0.00 0.00
254 start thread: 0.00 0.00
255 stop thread: 0.00 0.00
256 sum: 0.00 0.00
257 symm: 0.00 0.00
258 vector: 0.03 0.02
259 density: 0.00 0.00
260 evals: 0.01 0.00
261 extrap: 0.00 0.00
262 fock: 0.01 0.01
263 accum: 0.00 0.00
264 ao_gmat: 0.01 0.01
265 start thread: 0.01 0.00
266 stop thread: 0.00 0.00
267 init pmax: 0.00 0.00
268 local data: 0.00 0.00
269 setup: 0.00 0.00
270 sum: 0.00 0.00
271 symm: 0.00 0.00
272 input: 0.13 0.13
273
274 End Time: Sat Apr 6 13:18:40 2002
275
Note: See TracBrowser for help on using the repository browser.