source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_clkshfg96.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: 6.1 KB
RevLine 
[0b990d]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 18:50:40 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_clkshfg96
35 restart_file = ckpt_clkshfg96.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 = -74.6474044625 delta = 7.47315e-01
57 565 integrals
58 Total integration points = 4049
59 Integrated electron density error = 0.000091923155
60 iter 2 energy = -74.8170437094 delta = 4.74175e-01
61 565 integrals
62 Total integration points = 4049
63 Integrated electron density error = 0.000139192182
64 iter 3 energy = -74.9352456426 delta = 2.07138e-01
65 565 integrals
66 Total integration points = 11317
67 Integrated electron density error = 0.000020064366
68 iter 4 energy = -74.9421727230 delta = 3.72834e-02
69 565 integrals
70 Total integration points = 24639
71 Integrated electron density error = -0.000000613151
72 iter 5 energy = -74.9421958021 delta = 1.98005e-03
73 565 integrals
74 Total integration points = 46071
75 Integrated electron density error = 0.000001555441
76 iter 6 energy = -74.9421966106 delta = 7.62779e-05
77 565 integrals
78 Total integration points = 46071
79 Integrated electron density error = 0.000001555434
80 iter 7 energy = -74.9421966106 delta = 7.78485e-07
81 565 integrals
82 Total integration points = 46071
83 Integrated electron density error = 0.000001555434
84 iter 8 energy = -74.9421966106 delta = 1.36675e-07
85
86 HOMO is 1 B2 = -0.028266
87 LUMO is 4 A1 = 0.332203
88
89 total scf energy = -74.9421966106
90
91 SCF::compute: gradient accuracy = 1.0000000e-06
92
93 Total integration points = 46071
94 Integrated electron density error = 0.000001555602
95 Total Gradient:
96 1 O -0.0000000001 -0.0000000000 -0.1435144069
97 2 H -0.0546856896 0.0000000001 0.0717572034
98 3 H 0.0546856897 -0.0000000000 0.0717572035
99Value of the MolecularEnergy: -74.9421966106
100
101
102 Gradient of the MolecularEnergy:
103 1 -0.0000000001
104 2 -0.0000000000
105 3 -0.1435144069
106 4 -0.0546856896
107 5 0.0000000001
108 6 0.0717572034
109 7 0.0546856897
110 8 -0.0000000000
111 9 0.0717572035
112
113 Closed Shell Kohn-Sham (CLKS) Parameters:
114 Function Parameters:
115 value_accuracy = 4.890946e-09 (1.000000e-08) (computed)
116 gradient_accuracy = 4.890946e-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: HFG96
150 Sum of Functionals:
151 +1.0000000000000000
152 Object of type G96XFunctional
153 Integrator:
154 RadialAngularIntegrator:
155 Pruned fine grid employed
156 The following keywords in "ckpt_clkshfg96.in" were ignored:
157 mpqc:mole:reference
158
159 CPU Wall
160mpqc: 1.81 1.81
161 calc: 1.77 1.76
162 compute gradient: 0.81 0.81
163 nuc rep: 0.00 0.00
164 one electron gradient: 0.00 0.00
165 overlap gradient: 0.00 0.00
166 two electron gradient: 0.81 0.81
167 grad: 0.81 0.81
168 integrate: 0.74 0.73
169 two-body: 0.01 0.01
170 contribution: 0.00 0.00
171 start thread: 0.00 0.00
172 stop thread: 0.00 0.00
173 setup: 0.01 0.00
174 vector: 0.96 0.95
175 density: 0.00 0.00
176 evals: 0.00 0.00
177 extrap: 0.02 0.01
178 fock: 0.85 0.85
179 accum: 0.00 0.00
180 init pmax: 0.00 0.00
181 integrate: 0.83 0.83
182 local data: 0.00 0.00
183 setup: 0.00 0.00
184 start thread: 0.01 0.00
185 stop thread: 0.00 0.00
186 sum: 0.00 0.00
187 symm: 0.01 0.00
188 input: 0.04 0.04
189
190 End Time: Sun Jan 9 18:50:42 2005
191
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