source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1clksxalpha.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: 5.5 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 18:50:26 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_0clksxalpha.wfn
19
20 Molecular formula H2O
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1clksxalpha
25 restart_file = ckpt_0clksxalpha.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: -74.4675681875
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 = 0.000134653924
48 iter 1 energy = -74.4677098278 delta = 7.75508e-01
49 565 integrals
50 Total integration points = 46071
51 Integrated electron density error = 0.000001553386
52 iter 2 energy = -74.4675681675 delta = 6.68914e-05
53 565 integrals
54 Total integration points = 46071
55 Integrated electron density error = 0.000001553386
56 iter 3 energy = -74.4675681841 delta = 4.13501e-05
57 565 integrals
58 Total integration points = 46071
59 Integrated electron density error = 0.000001553385
60 iter 4 energy = -74.4675681856 delta = 9.88459e-06
61 565 integrals
62 Total integration points = 46071
63 Integrated electron density error = 0.000001553378
64 iter 5 energy = -74.4675681865 delta = 6.21696e-06
65 565 integrals
66 Total integration points = 46071
67 Integrated electron density error = 0.000001553378
68 iter 6 energy = -74.4675681869 delta = 3.54714e-06
69 565 integrals
70 Total integration points = 46071
71 Integrated electron density error = 0.000001553377
72 iter 7 energy = -74.4675681875 delta = 1.26500e-05
73
74 HOMO is 1 B2 = -0.019420
75 LUMO is 4 A1 = 0.341158
76
77 total scf energy = -74.4675681875
78
79 SCF::compute: gradient accuracy = 1.0000000e-06
80
81 Total integration points = 46071
82 Integrated electron density error = 0.000001553523
83 Total Gradient:
84 1 O -0.0000000000 -0.0000000000 -0.1171336151
85 2 H -0.0405198804 0.0000000000 0.0585668075
86 3 H 0.0405198804 0.0000000000 0.0585668075
87
88 Gradient of the MolecularEnergy:
89 1 -0.0000000000
90 2 -0.0000000000
91 3 -0.1171336151
92 4 -0.0405198804
93 5 0.0000000000
94 6 0.0585668075
95 7 0.0405198804
96 8 0.0000000000
97 9 0.0585668075
98
99 Closed Shell Kohn-Sham (CLKS) Parameters:
100 Function Parameters:
101 value_accuracy = 3.313400e-11 (1.000000e-08) (computed)
102 gradient_accuracy = 3.313400e-09 (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: XALPHA
136 Sum of Functionals:
137 +1.0000000000000000
138 XalphaFunctional: alpha = 0.70000000
139 Integrator:
140 RadialAngularIntegrator:
141 Pruned fine grid employed
142 CPU Wall
143mpqc: 1.43 1.44
144 calc: 1.40 1.41
145 compute gradient: 0.43 0.43
146 nuc rep: 0.00 0.00
147 one electron gradient: 0.00 0.00
148 overlap gradient: 0.00 0.00
149 two electron gradient: 0.43 0.43
150 grad: 0.43 0.43
151 integrate: 0.35 0.35
152 two-body: 0.01 0.01
153 contribution: 0.00 0.00
154 start thread: 0.00 0.00
155 stop thread: 0.00 0.00
156 setup: 0.01 0.00
157 vector: 0.97 0.98
158 density: 0.00 0.00
159 evals: 0.01 0.00
160 extrap: 0.00 0.01
161 fock: 0.88 0.87
162 accum: 0.00 0.00
163 init pmax: 0.00 0.00
164 integrate: 0.85 0.85
165 local data: 0.00 0.00
166 setup: 0.00 0.00
167 start thread: 0.00 0.00
168 stop thread: 0.00 0.00
169 sum: 0.00 0.00
170 symm: 0.00 0.00
171 input: 0.03 0.03
172
173 End Time: Sun Jan 9 18:50:27 2005
174
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