source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_clscf.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: 6.1 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 18:51:17 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 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 4 0 2 1
26 Maximum orthogonalization residual = 1.9104
27 Minimum orthogonalization residual = 0.344888
28 docc = [ 3 0 1 1 ]
29 nbasis = 7
30
31 CLSCF::init: total charge = 0
32
33 Using symmetric orthogonalization.
34 n(basis): 4 0 2 1
35 Maximum orthogonalization residual = 1.9104
36 Minimum orthogonalization residual = 0.344888
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 15938 bytes
42 integral cache = 15983614 bytes
43 nuclear repulsion energy = 9.1571164826
44
45 565 integrals
46 iter 1 energy = -74.6468200605 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205737 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588686 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496992 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021278 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024807 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024819 delta = 2.28520e-05
59
60 HOMO is 1 B2 = -0.386942
61 LUMO is 4 A1 = 0.592900
62
63 total scf energy = -74.9607024819
64
65 docc = [ 3 0 1 1 ]
66 nbasis = 7
67
68 Molecular formula H2O
69
70 MPQC options:
71 matrixkit = <ReplSCMatrixKit>
72 filename = ckpt_clscf
73 restart_file = ckpt_clscf.ckpt
74 restart = no
75 checkpoint = yes
76 savestate = yes
77 do_energy = yes
78 do_gradient = yes
79 optimize = no
80 write_pdb = no
81 print_mole = yes
82 print_timings = yes
83
84
85 SCF::compute: energy accuracy = 1.0000000e-08
86
87 integral intermediate storage = 15938 bytes
88 integral cache = 15983614 bytes
89 nuclear repulsion energy = 9.1571164826
90
91 565 integrals
92 iter 1 energy = -74.9607024819 delta = 7.73012e-01
93 565 integrals
94 iter 2 energy = -74.9607024819 delta = 1.42037e-09
95
96 HOMO is 1 B2 = -0.386942
97 LUMO is 4 A1 = 0.592900
98
99 total scf energy = -74.9607024819
100
101 SCF::compute: gradient accuracy = 1.0000000e-06
102
103 Total Gradient:
104 1 O 0.0000000000 0.0000000000 -0.0729842550
105 2 H -0.0120904584 -0.0000000000 0.0364921275
106 3 H 0.0120904584 -0.0000000000 0.0364921275
107Value of the MolecularEnergy: -74.9607024819
108
109
110 Gradient of the MolecularEnergy:
111 1 0.0000000000
112 2 0.0000000000
113 3 -0.0729842550
114 4 -0.0120904584
115 5 -0.0000000000
116 6 0.0364921275
117 7 0.0120904584
118 8 -0.0000000000
119 9 0.0364921275
120
121 Function Parameters:
122 value_accuracy = 3.528193e-10 (1.000000e-08) (computed)
123 gradient_accuracy = 3.528193e-08 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecule:
127 Molecular formula: H2O
128 molecule<Molecule>: (
129 symmetry = c2v
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 O [ 0.0000000000 0.0000000000 0.3693729400]
133 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
134 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
135 }
136 )
137 Atomic Masses:
138 15.99491 1.00783 1.00783
139
140 GaussianBasisSet:
141 nbasis = 7
142 nshell = 4
143 nprim = 12
144 name = "STO-3G"
145 SCF Parameters:
146 maxiter = 40
147 density_reset_frequency = 10
148 level_shift = 0.000000
149
150 CLSCF Parameters:
151 charge = 0.0000000000
152 ndocc = 5
153 docc = [ 3 0 1 1 ]
154
155 CPU Wall
156mpqc: 0.09 0.10
157 calc: 0.01 0.02
158 compute gradient: 0.01 0.01
159 nuc rep: 0.00 0.00
160 one electron gradient: 0.01 0.00
161 overlap gradient: 0.00 0.00
162 two electron gradient: 0.00 0.01
163 contribution: 0.00 0.00
164 start thread: 0.00 0.00
165 stop thread: 0.00 0.00
166 setup: 0.00 0.00
167 vector: 0.00 0.01
168 density: 0.00 0.00
169 evals: 0.00 0.00
170 extrap: 0.00 0.00
171 fock: 0.00 0.00
172 accum: 0.00 0.00
173 ao_gmat: 0.00 0.00
174 start thread: 0.00 0.00
175 stop thread: 0.00 0.00
176 init pmax: 0.00 0.00
177 local data: 0.00 0.00
178 setup: 0.00 0.00
179 sum: 0.00 0.00
180 symm: 0.00 0.00
181 input: 0.08 0.08
182 vector: 0.02 0.02
183 density: 0.00 0.00
184 evals: 0.00 0.00
185 extrap: 0.00 0.00
186 fock: 0.02 0.01
187 accum: 0.00 0.00
188 ao_gmat: 0.00 0.00
189 start thread: 0.00 0.00
190 stop thread: 0.00 0.00
191 init pmax: 0.00 0.00
192 local data: 0.00 0.00
193 setup: 0.02 0.00
194 sum: 0.00 0.00
195 symm: 0.00 0.00
196
197 End Time: Sun Jan 9 18:51:17 2005
198
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