source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0clksb3lyp.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: 4.9 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 18:48:10 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_0clksb3lyp
35 restart_file = ckpt_0clksb3lyp.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = no
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46
47 SCF::compute: energy accuracy = 1.0000000e-06
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
82 HOMO is 1 B2 = -0.140444
83 LUMO is 4 A1 = 0.345493
84
85 total scf energy = -75.3100149015
86Value of the MolecularEnergy: -75.3100149015
87
88 Closed Shell Kohn-Sham (CLKS) Parameters:
89 Function Parameters:
90 value_accuracy = 4.111126e-08 (1.000000e-06) (computed)
91 gradient_accuracy = 0.000000e+00 (1.000000e-06)
92 hessian_accuracy = 0.000000e+00 (1.000000e-04)
93
94 Molecule:
95 Molecular formula: H2O
96 molecule<Molecule>: (
97 symmetry = c2v
98 unit = "angstrom"
99 { n atoms geometry }={
100 1 O [ 0.0000000000 0.0000000000 0.3693729400]
101 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
102 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
103 }
104 )
105 Atomic Masses:
106 15.99491 1.00783 1.00783
107
108 GaussianBasisSet:
109 nbasis = 7
110 nshell = 4
111 nprim = 12
112 name = "STO-3G"
113 SCF Parameters:
114 maxiter = 40
115 density_reset_frequency = 10
116 level_shift = 0.000000
117
118 CLSCF Parameters:
119 charge = 0
120 ndocc = 5
121 docc = [ 3 0 1 1 ]
122
123 Functional:
124 Standard Density Functional: B3LYP
125 Sum of Functionals:
126 +0.8000000000000000
127 Object of type SlaterXFunctional
128 +0.7200000000000000
129 Object of type Becke88XFunctional
130 +0.1900000000000000
131 Object of type VWN1LCFunctional
132 +0.8100000000000001
133 Object of type LYPCFunctional
134 Integrator:
135 RadialAngularIntegrator:
136 Pruned fine grid employed
137 The following keywords in "ckpt_0clksb3lyp.in" were ignored:
138 mpqc:mole:reference
139
140 CPU Wall
141mpqc: 1.40 1.47
142 calc: 1.35 1.42
143 vector: 1.35 1.42
144 density: 0.00 0.00
145 evals: 0.00 0.00
146 extrap: 0.01 0.01
147 fock: 1.28 1.29
148 accum: 0.00 0.00
149 init pmax: 0.00 0.00
150 integrate: 1.26 1.27
151 local data: 0.00 0.00
152 setup: 0.00 0.00
153 start thread: 0.00 0.00
154 stop thread: 0.00 0.00
155 sum: 0.00 0.00
156 symm: 0.01 0.00
157 input: 0.05 0.04
158
159 End Time: Sun Jan 9 18:48:12 2005
160
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