source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc2v.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: 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 13:17:56 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 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = clscf_h2opw91sto3gc2v
77 restart_file = clscf_h2opw91sto3gc2v.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 Initializing ShellExtent
91 nshell = 4
92 ncell = 26912
93 ave nsh/cell = 1.20363
94 max nsh/cell = 4
95 integral intermediate storage = 31876 bytes
96 integral cache = 31967676 bytes
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -75.2759870835 delta = 7.73012e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020184557
104 iter 2 energy = -75.2765338203 delta = 1.85969e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020276206
107 iter 3 energy = -75.2765378395 delta = 3.77160e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000621976
110 iter 4 energy = -75.2765412039 delta = 1.56358e-03
111 Total integration points = 46071
112 Integrated electron density error = 0.000001555307
113 iter 5 energy = -75.2765439920 delta = 3.43926e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001555301
116 iter 6 energy = -75.2765439920 delta = 2.55340e-06
117 Total integration points = 46071
118 Integrated electron density error = 0.000001555301
119 iter 7 energy = -75.2765439920 delta = 6.90804e-08
120
121 HOMO is 1 B2 = -0.066245
122 LUMO is 4 A1 = 0.296433
123
124 total scf energy = -75.2765439920
125
126 SCF::compute: gradient accuracy = 1.0000000e-06
127
128 Initializing ShellExtent
129 nshell = 4
130 ncell = 26912
131 ave nsh/cell = 1.20363
132 max nsh/cell = 4
133 Total integration points = 46071
134 Integrated electron density error = 0.000001555464
135 Total Gradient:
136 1 O -0.0000000003 -0.0000000138 -0.1256037830
137 2 H -0.0430292874 0.0000000069 0.0628018916
138 3 H 0.0430292876 0.0000000069 0.0628018914
139
140 Value of the MolecularEnergy: -75.2765439920
141
142
143 Gradient of the MolecularEnergy:
144 1 0.1080767897
145 2 -0.0285310983
146
147 Closed Shell Kohn-Sham (CLKS) Parameters:
148 Function Parameters:
149 value_accuracy = 8.376600e-09 (1.000000e-08) (computed)
150 gradient_accuracy = 8.376600e-07 (1.000000e-06) (computed)
151 hessian_accuracy = 0.000000e+00 (1.000000e-04)
152
153 Molecular Coordinates:
154 IntMolecularCoor Parameters:
155 update_bmat = no
156 scale_bonds = 1.0000000000
157 scale_bends = 1.0000000000
158 scale_tors = 1.0000000000
159 scale_outs = 1.0000000000
160 symmetry_tolerance = 1.000000e-05
161 simple_tolerance = 1.000000e-03
162 coordinate_tolerance = 1.000000e-07
163 have_fixed_values = 0
164 max_update_steps = 100
165 max_update_disp = 0.500000
166 have_fixed_values = 0
167
168 Molecular formula: H2O
169 molecule<Molecule>: (
170 symmetry = c2v
171 unit = "angstrom"
172 { n atoms geometry }={
173 1 O [ 0.0000000000 0.0000000000 0.3693729440]
174 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
175 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
176 }
177 )
178 Atomic Masses:
179 15.99491 1.00783 1.00783
180
181 Bonds:
182 STRE s1 0.96000 1 2 O-H
183 STRE s2 0.96000 1 3 O-H
184 Bends:
185 BEND b1 109.50000 2 1 3 H-O-H
186
187 SymmMolecularCoor Parameters:
188 change_coordinates = no
189 transform_hessian = yes
190 max_kappa2 = 10.000000
191
192 GaussianBasisSet:
193 nbasis = 7
194 nshell = 4
195 nprim = 12
196 name = "STO-3G"
197 Natural Population Analysis:
198 n atom charge ne(S) ne(P)
199 1 O -0.402521 3.753536 4.648985
200 2 H 0.201260 0.798740
201 3 H 0.201260 0.798740
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 5
211 docc = [ 3 0 1 1 ]
212
213 Functional:
214 Standard Density Functional: PW91
215 Sum of Functionals:
216 +1.0000000000000000
217 Object of type PW91XFunctional
218 +1.0000000000000000
219 Object of type PW91CFunctional
220 Integrator:
221 RadialAngularIntegrator:
222 Pruned fine grid employed
223 The following keywords in "clscf_h2opw91sto3gc2v.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 6.70 7.76
229 NAO: 0.01 0.01
230 calc: 6.51 7.56
231 compute gradient: 2.04 2.40
232 nuc rep: 0.00 0.00
233 one electron gradient: 0.00 0.01
234 overlap gradient: 0.00 0.00
235 two electron gradient: 2.04 2.39
236 grad: 2.04 2.39
237 integrate: 1.88 2.23
238 two-body: 0.03 0.03
239 contribution: 0.00 0.01
240 start thread: 0.00 0.00
241 stop thread: 0.00 0.00
242 setup: 0.03 0.02
243 vector: 4.46 5.16
244 density: 0.00 0.00
245 evals: 0.01 0.00
246 extrap: 0.00 0.01
247 fock: 4.31 5.01
248 accum: 0.00 0.00
249 init pmax: 0.00 0.00
250 integrate: 4.27 4.97
251 local data: 0.00 0.00
252 setup: 0.00 0.01
253 start thread: 0.00 0.00
254 stop thread: 0.00 0.00
255 sum: 0.00 0.00
256 symm: 0.00 0.01
257 input: 0.18 0.18
258 vector: 0.04 0.04
259 density: 0.01 0.00
260 evals: 0.01 0.00
261 extrap: 0.01 0.01
262 fock: 0.00 0.02
263 accum: 0.00 0.00
264 ao_gmat: 0.00 0.01
265 start thread: 0.00 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 0.01
270 sum: 0.00 0.00
271 symm: 0.00 0.01
272
273 End Time: Sat Apr 6 13:18:04 2002
274
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