source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_clksb3lyp.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: 6.3 KB
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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 18:50:34 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 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 2 1
25 Maximum orthogonalization residual = 1.9104
26 Minimum orthogonalization residual = 0.344888
27 docc = [ 3 0 1 1 ]
28 nbasis = 7
29
30 Molecular formula H2O
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = ckpt_clksb3lyp
35 restart_file = ckpt_clksb3lyp.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = yes
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46
47 SCF::compute: energy accuracy = 1.0000000e-08
48
49 integral intermediate storage = 15938 bytes
50 integral cache = 15983614 bytes
51 nuclear repulsion energy = 9.1571164826
52
53 565 integrals
54 Total integration points = 4049
55 Integrated electron density error = 0.000227722444
56 iter 1 energy = -75.0207268128 delta = 7.47315e-01
57 565 integrals
58 Total integration points = 4049
59 Integrated electron density error = 0.000113774885
60 iter 2 energy = -75.2656764339 delta = 3.73480e-01
61 565 integrals
62 Total integration points = 4049
63 Integrated electron density error = 0.000140148816
64 iter 3 energy = -75.3053115467 delta = 1.12846e-01
65 565 integrals
66 Total integration points = 11317
67 Integrated electron density error = 0.000020311475
68 iter 4 energy = -75.3100200106 delta = 2.98120e-02
69 565 integrals
70 Total integration points = 46071
71 Integrated electron density error = 0.000001554243
72 iter 5 energy = -75.3100148963 delta = 2.55021e-04
73 565 integrals
74 Total integration points = 46071
75 Integrated electron density error = 0.000001554252
76 iter 6 energy = -75.3100149015 delta = 3.77030e-05
77 565 integrals
78 Total integration points = 46071
79 Integrated electron density error = 0.000001554223
80 iter 7 energy = -75.3100149015 delta = 2.48513e-06
81 565 integrals
82 Total integration points = 46071
83 Integrated electron density error = 0.000001554223
84 iter 8 energy = -75.3100149015 delta = 4.11113e-08
85
86 HOMO is 1 B2 = -0.140444
87 LUMO is 4 A1 = 0.345493
88
89 total scf energy = -75.3100149015
90
91 SCF::compute: gradient accuracy = 1.0000000e-06
92
93 Total integration points = 46071
94 Integrated electron density error = 0.000001554378
95 Total Gradient:
96 1 O -0.0000000000 -0.0000000000 -0.1148740168
97 2 H -0.0376621775 0.0000000000 0.0574370084
98 3 H 0.0376621775 0.0000000000 0.0574370084
99Value of the MolecularEnergy: -75.3100149015
100
101
102 Gradient of the MolecularEnergy:
103 1 -0.0000000000
104 2 -0.0000000000
105 3 -0.1148740168
106 4 -0.0376621775
107 5 0.0000000000
108 6 0.0574370084
109 7 0.0376621775
110 8 0.0000000000
111 9 0.0574370084
112
113 Closed Shell Kohn-Sham (CLKS) Parameters:
114 Function Parameters:
115 value_accuracy = 6.594075e-09 (1.000000e-08) (computed)
116 gradient_accuracy = 6.594075e-07 (1.000000e-06) (computed)
117 hessian_accuracy = 0.000000e+00 (1.000000e-04)
118
119 Molecule:
120 Molecular formula: H2O
121 molecule<Molecule>: (
122 symmetry = c2v
123 unit = "angstrom"
124 { n atoms geometry }={
125 1 O [ 0.0000000000 0.0000000000 0.3693729400]
126 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
127 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
128 }
129 )
130 Atomic Masses:
131 15.99491 1.00783 1.00783
132
133 GaussianBasisSet:
134 nbasis = 7
135 nshell = 4
136 nprim = 12
137 name = "STO-3G"
138 SCF Parameters:
139 maxiter = 40
140 density_reset_frequency = 10
141 level_shift = 0.000000
142
143 CLSCF Parameters:
144 charge = 0.0000000000
145 ndocc = 5
146 docc = [ 3 0 1 1 ]
147
148 Functional:
149 Standard Density Functional: B3LYP
150 Sum of Functionals:
151 +0.8000000000000000
152 Object of type SlaterXFunctional
153 +0.7200000000000000
154 Object of type Becke88XFunctional
155 +0.1900000000000000
156 Object of type VWN1LCFunctional
157 +0.8100000000000001
158 Object of type LYPCFunctional
159 Integrator:
160 RadialAngularIntegrator:
161 Pruned fine grid employed
162 The following keywords in "ckpt_clksb3lyp.in" were ignored:
163 mpqc:mole:reference
164
165 CPU Wall
166mpqc: 2.79 2.80
167 calc: 2.75 2.76
168 compute gradient: 1.00 1.00
169 nuc rep: 0.00 0.00
170 one electron gradient: 0.01 0.00
171 overlap gradient: 0.00 0.00
172 two electron gradient: 0.99 0.99
173 grad: 0.99 0.99
174 integrate: 0.91 0.92
175 two-body: 0.00 0.01
176 contribution: 0.00 0.00
177 start thread: 0.00 0.00
178 stop thread: 0.00 0.00
179 setup: 0.00 0.00
180 vector: 1.75 1.76
181 density: 0.01 0.00
182 evals: 0.00 0.00
183 extrap: 0.00 0.01
184 fock: 1.66 1.65
185 accum: 0.00 0.00
186 init pmax: 0.00 0.00
187 integrate: 1.64 1.63
188 local data: 0.00 0.00
189 setup: 0.01 0.00
190 start thread: 0.00 0.00
191 stop thread: 0.00 0.00
192 sum: 0.00 0.00
193 symm: 0.00 0.00
194 input: 0.04 0.04
195
196 End Time: Sun Jan 9 18:50:37 2005
197
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