source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_clks_blyp.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: 8.4 KB
RevLine 
[0b990d]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 14:03:28 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 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 CLSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 2 1
23 Maximum orthogonalization residual = 1.91709
24 Minimum orthogonalization residual = 0.341238
25 docc = [ 3 0 1 1 ]
26 nbasis = 7
27
28 CLSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 integral intermediate storage = 31876 bytes
35 integral cache = 7967676 bytes
36 nuclear repulsion energy = 9.2104861547
37
38 565 integrals
39 iter 1 energy = -74.6502873692 delta = 7.46840e-01
40 565 integrals
41 iter 2 energy = -74.9396377448 delta = 2.26644e-01
42 565 integrals
43 iter 3 energy = -74.9587707069 delta = 6.77230e-02
44 565 integrals
45 iter 4 energy = -74.9598296477 delta = 1.97077e-02
46 565 integrals
47 iter 5 energy = -74.9598805126 delta = 4.60729e-03
48 565 integrals
49 iter 6 energy = -74.9598807963 delta = 3.15131e-04
50 565 integrals
51 iter 7 energy = -74.9598807973 delta = 2.01451e-05
52
53 HOMO is 1 B2 = -0.387218
54 LUMO is 4 A1 = 0.598273
55
56 total scf energy = -74.9598807973
57
58 Projecting the guess density.
59
60 The number of electrons in the guess density = 10
61 Using symmetric orthogonalization.
62 n(SO): 14 2 9 5
63 Maximum orthogonalization residual = 4.47996
64 Minimum orthogonalization residual = 0.0185137
65 The number of electrons in the projected density = 9.99141
66
67 docc = [ 3 0 1 1 ]
68 nbasis = 30
69
70 Molecular formula H2O
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_clks_blyp
75 restart_file = methods_clks_blyp.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.57949
92 max nsh/cell = 13
93 integral intermediate storage = 260598 bytes
94 integral cache = 15731962 bytes
95 nuclear repulsion energy = 9.2104861547
96
97 Total integration points = 4049
98 Integrated electron density error = -0.000245176044
99 iter 1 energy = -76.0581370190 delta = 9.87174e-02
100 Total integration points = 11317
101 Integrated electron density error = -0.000005675087
102 iter 2 energy = -76.4114475147 delta = 4.91685e-02
103 Total integration points = 11317
104 Integrated electron density error = -0.000012542080
105 iter 3 energy = -76.3972308133 delta = 1.49140e-02
106 Total integration points = 11317
107 Integrated electron density error = -0.000008497783
108 iter 4 energy = -76.4268108642 delta = 8.56296e-03
109 Total integration points = 46071
110 Integrated electron density error = 0.000000626868
111 iter 5 energy = -76.4270809264 delta = 7.51974e-04
112 Total integration points = 46071
113 Integrated electron density error = 0.000000626561
114 iter 6 energy = -76.4270913941 delta = 1.48590e-04
115 Total integration points = 46071
116 Integrated electron density error = 0.000000626367
117 iter 7 energy = -76.4270914047 delta = 6.37911e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000000626373
120 iter 8 energy = -76.4270914055 delta = 1.52534e-06
121 Total integration points = 46071
122 Integrated electron density error = 0.000000626377
123 iter 9 energy = -76.4270914055 delta = 1.12807e-07
124
125 HOMO is 1 B2 = -0.232690
126 LUMO is 4 A1 = 0.009257
127
128 total scf energy = -76.4270914055
129
130 SCF::compute: gradient accuracy = 1.0000000e-06
131
132 Initializing ShellExtent
133 nshell = 13
134 ncell = 54760
135 ave nsh/cell = 1.57949
136 max nsh/cell = 13
137 Total integration points = 46071
138 Integrated electron density error = 0.000000626627
139 Total Gradient:
140 1 O -0.0000000000 0.0000000000 -0.0301947561
141 2 H -0.0066638770 0.0000000000 0.0150973780
142 3 H 0.0066638771 -0.0000000000 0.0150973781
143
144 Value of the MolecularEnergy: -76.4270914055
145
146
147 Gradient of the MolecularEnergy:
148 1 -0.0000000000
149 2 0.0000000000
150 3 -0.0301947561
151 4 -0.0066638770
152 5 0.0000000000
153 6 0.0150973780
154 7 0.0066638771
155 8 -0.0000000000
156 9 0.0150973781
157
158 Closed Shell Kohn-Sham (CLKS) Parameters:
159 Function Parameters:
160 value_accuracy = 3.157765e-09 (1.000000e-08) (computed)
161 gradient_accuracy = 3.157765e-07 (1.000000e-06) (computed)
162 hessian_accuracy = 0.000000e+00 (1.000000e-04)
163
164 Molecule:
165 Molecular formula: H2O
166 molecule<Molecule>: (
167 symmetry = c2v
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 O [ 0.0000000000 0.0000000000 0.3700000000]
171 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
172 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
173 }
174 )
175 Atomic Masses:
176 15.99491 1.00783 1.00783
177
178 GaussianBasisSet:
179 nbasis = 30
180 nshell = 13
181 nprim = 24
182 name = "6-311G**"
183 SCF Parameters:
184 maxiter = 40
185 density_reset_frequency = 10
186 level_shift = 0.000000
187
188 CLSCF Parameters:
189 charge = 0.0000000000
190 ndocc = 5
191 docc = [ 3 0 1 1 ]
192
193 Functional:
194 Sum of Functionals:
195 +1.0000000000000000
196 Object of type SlaterXFunctional
197 +1.0000000000000000
198 Object of type Becke88XFunctional
199 +1.0000000000000000
200 Object of type LYPCFunctional
201 Integrator:
202 RadialAngularIntegrator:
203 Pruned fine grid employed
204 CPU Wall
205mpqc: 19.34 24.71
206 calc: 19.12 24.49
207 compute gradient: 10.85 13.12
208 nuc rep: 0.00 0.00
209 one electron gradient: 0.03 0.02
210 overlap gradient: 0.01 0.01
211 two electron gradient: 10.81 13.08
212 grad: 10.81 13.08
213 integrate: 10.39 12.64
214 two-body: 0.18 0.20
215 contribution: 0.08 0.10
216 start thread: 0.08 0.08
217 stop thread: 0.00 0.02
218 setup: 0.10 0.10
219 vector: 8.27 11.38
220 density: 0.00 0.00
221 evals: 0.00 0.01
222 extrap: 0.01 0.02
223 fock: 8.00 11.09
224 accum: 0.00 0.00
225 init pmax: 0.00 0.00
226 integrate: 7.73 10.81
227 local data: 0.01 0.00
228 setup: 0.03 0.03
229 start thread: 0.10 0.11
230 stop thread: 0.00 0.01
231 sum: 0.00 0.00
232 symm: 0.04 0.04
233 input: 0.22 0.22
234 vector: 0.05 0.04
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.01 0.01
238 fock: 0.02 0.02
239 accum: 0.00 0.00
240 ao_gmat: 0.00 0.01
241 start thread: 0.00 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.01 0.01
246 sum: 0.00 0.00
247 symm: 0.00 0.01
248
249 End Time: Sat Apr 6 14:03:53 2002
250
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