source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1clkspbe.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: 5.6 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@n65
7 Start Time: Sun Jan 9 18:49:48 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 Restored <CLKS> from ckpt_0clkspbe.wfn
19
20 Molecular formula H2O
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1clkspbe
25 restart_file = ckpt_0clkspbe.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -75.2228685703
37
38
39 SCF::compute: energy accuracy = 1.0000000e-08
40
41 integral intermediate storage = 15938 bytes
42 integral cache = 15983614 bytes
43 nuclear repulsion energy = 9.1571164826
44
45 565 integrals
46 Total integration points = 4049
47 Integrated electron density error = 0.000132434501
48 iter 1 energy = -75.2226832980 delta = 7.77597e-01
49 565 integrals
50 Total integration points = 46071
51 Integrated electron density error = 0.000001555307
52 iter 2 energy = -75.2228685430 delta = 5.88893e-05
53 565 integrals
54 Total integration points = 46071
55 Integrated electron density error = 0.000001555311
56 iter 3 energy = -75.2228685665 delta = 4.12597e-05
57 565 integrals
58 Total integration points = 46071
59 Integrated electron density error = 0.000001555313
60 iter 4 energy = -75.2228685682 delta = 9.74275e-06
61 565 integrals
62 Total integration points = 46071
63 Integrated electron density error = 0.000001555309
64 iter 5 energy = -75.2228685692 delta = 5.28369e-06
65 565 integrals
66 Total integration points = 46071
67 Integrated electron density error = 0.000001555310
68 iter 6 energy = -75.2228685698 delta = 4.83497e-06
69 565 integrals
70 Total integration points = 46071
71 Integrated electron density error = 0.000001555312
72 iter 7 energy = -75.2228685703 delta = 8.10405e-06
73
74 HOMO is 1 B2 = -0.062013
75 LUMO is 4 A1 = 0.300503
76
77 total scf energy = -75.2228685703
78
79 SCF::compute: gradient accuracy = 1.0000000e-06
80
81 Total integration points = 46071
82 Integrated electron density error = 0.000001555473
83 Total Gradient:
84 1 O -0.0000000005 -0.0000000246 -0.1261640136
85 2 H -0.0430499046 0.0000000123 0.0630820069
86 3 H 0.0430499051 0.0000000122 0.0630820067
87
88 Gradient of the MolecularEnergy:
89 1 -0.0000000005
90 2 -0.0000000246
91 3 -0.1261640136
92 4 -0.0430499046
93 5 0.0000000123
94 6 0.0630820069
95 7 0.0430499051
96 8 0.0000000122
97 9 0.0630820067
98
99 Closed Shell Kohn-Sham (CLKS) Parameters:
100 Function Parameters:
101 value_accuracy = 4.295573e-09 (1.000000e-08) (computed)
102 gradient_accuracy = 4.295573e-07 (1.000000e-06) (computed)
103 hessian_accuracy = 0.000000e+00 (1.000000e-04)
104
105 Molecule:
106 Molecular formula: H2O
107 molecule<Molecule>: (
108 symmetry = c2v
109 unit = "angstrom"
110 { n atoms geometry }={
111 1 O [ 0.0000000000 0.0000000000 0.3693729400]
112 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
113 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
114 }
115 )
116 Atomic Masses:
117 15.99491 1.00783 1.00783
118
119 GaussianBasisSet:
120 nbasis = 7
121 nshell = 4
122 nprim = 12
123 name = "STO-3G"
124 SCF Parameters:
125 maxiter = 40
126 density_reset_frequency = 10
127 level_shift = 0.000000
128
129 CLSCF Parameters:
130 charge = 0.0000000000
131 ndocc = 5
132 docc = [ 3 0 1 1 ]
133
134 Functional:
135 Standard Density Functional: PBE
136 Sum of Functionals:
137 +1.0000000000000000
138 Object of type PBEXFunctional
139 +1.0000000000000000
140 Object of type PBECFunctional
141 Integrator:
142 RadialAngularIntegrator:
143 Pruned fine grid employed
144 CPU Wall
145mpqc: 6.78 6.80
146 calc: 6.75 6.77
147 compute gradient: 1.49 1.49
148 nuc rep: 0.00 0.00
149 one electron gradient: 0.00 0.00
150 overlap gradient: 0.00 0.00
151 two electron gradient: 1.49 1.49
152 grad: 1.49 1.49
153 integrate: 1.42 1.41
154 two-body: 0.01 0.01
155 contribution: 0.01 0.00
156 start thread: 0.01 0.00
157 stop thread: 0.00 0.00
158 setup: 0.00 0.00
159 vector: 5.26 5.28
160 density: 0.00 0.00
161 evals: 0.00 0.00
162 extrap: 0.01 0.01
163 fock: 5.17 5.17
164 accum: 0.00 0.00
165 init pmax: 0.00 0.00
166 integrate: 5.15 5.16
167 local data: 0.00 0.00
168 setup: 0.01 0.00
169 start thread: 0.00 0.00
170 stop thread: 0.00 0.00
171 sum: 0.00 0.00
172 symm: 0.01 0.00
173 input: 0.03 0.03
174
175 End Time: Sun Jan 9 18:49:55 2005
176
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