source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfpc0augd2h.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: 7.2 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@n103
7 Start Time: Sun Jan 9 18:47:00 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 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 2
21
22 IntCoorGen: generated 1 coordinates.
23 Forming optimization coordinates:
24 SymmMolecularCoor::form_variable_coordinates()
25 expected 0 coordinates
26 found 1 variable coordinates
27 found 0 constant coordinates
28 Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
30
31 CLSCF::init: total charge = 0
32
33 Starting from core Hamiltonian guess
34
35 Using symmetric orthogonalization.
36 n(basis): 1 0 0 0 0 1 0 0
37 Maximum orthogonalization residual = 1.65987
38 Minimum orthogonalization residual = 0.340127
39 docc = [ 1 0 0 0 0 0 0 0 ]
40 nbasis = 2
41
42 CLSCF::init: total charge = 0
43
44 Projecting guess wavefunction into the present basis set
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 2107 bytes
49 integral cache = 31997845 bytes
50 nuclear repulsion energy = 0.7151043905
51
52 4 integrals
53 iter 1 energy = -1.1167593102 delta = 6.95656e-01
54 4 integrals
55 iter 2 energy = -1.1167593102 delta = 0.00000e+00
56
57 HOMO is 1 Ag = -0.578554
58 LUMO is 1 B1u = 0.671144
59
60 total scf energy = -1.1167593102
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 2
65 Using symmetric orthogonalization.
66 n(basis): 3 0 0 0 0 3 0 0
67 Maximum orthogonalization residual = 3.73253
68 Minimum orthogonalization residual = 0.017806
69 The number of electrons in the projected density = 1.99834
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 6
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scfpc0augd2h
79 restart_file = basis1_h2scfpc0augd2h.ckpt
80 restart = no
81 checkpoint = no
82 savestate = no
83 do_energy = yes
84 do_gradient = yes
85 optimize = no
86 write_pdb = no
87 print_mole = yes
88 print_timings = yes
89
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 3725 bytes
94 integral cache = 31995939 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 123 integrals
98 iter 1 energy = -1.1167850678 delta = 1.55386e-01
99 123 integrals
100 iter 2 energy = -1.1206271733 delta = 1.75139e-02
101 123 integrals
102 iter 3 energy = -1.1207606359 delta = 3.21984e-03
103 123 integrals
104 iter 4 energy = -1.1207615660 delta = 2.56035e-04
105 123 integrals
106 iter 5 energy = -1.1207615770 delta = 3.08387e-05
107 123 integrals
108 iter 6 energy = -1.1207615770 delta = 8.82098e-09
109
110 HOMO is 1 Ag = -0.594683
111 LUMO is 1 B1u = 0.059207
112
113 total scf energy = -1.1207615770
114
115 SCF::compute: gradient accuracy = 1.0000000e-06
116
117 Total Gradient:
118 1 H 0.0000000000 0.0000000000 -0.0000786844
119 2 H 0.0000000000 0.0000000000 0.0000786844
120Value of the MolecularEnergy: -1.1207615770
121
122
123 Gradient of the MolecularEnergy:
124 1 -0.0000786844
125
126 Function Parameters:
127 value_accuracy = 2.143796e-12 (1.000000e-08) (computed)
128 gradient_accuracy = 2.143796e-10 (1.000000e-06) (computed)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecular Coordinates:
132 IntMolecularCoor Parameters:
133 update_bmat = no
134 scale_bonds = 1.0000000000
135 scale_bends = 1.0000000000
136 scale_tors = 1.0000000000
137 scale_outs = 1.0000000000
138 symmetry_tolerance = 1.000000e-05
139 simple_tolerance = 1.000000e-03
140 coordinate_tolerance = 1.000000e-07
141 have_fixed_values = 0
142 max_update_steps = 100
143 max_update_disp = 0.500000
144 have_fixed_values = 0
145
146 Molecular formula: H2
147 molecule<Molecule>: (
148 symmetry = d2h
149 unit = "angstrom"
150 { n atoms geometry }={
151 1 H [ 0.0000000000 0.0000000000 0.3700000000]
152 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
153 }
154 )
155 Atomic Masses:
156 1.00783 1.00783
157
158 Bonds:
159 STRE s1 0.74000 1 2 H-H
160
161 SymmMolecularCoor Parameters:
162 change_coordinates = no
163 transform_hessian = yes
164 max_kappa2 = 10.000000
165
166 GaussianBasisSet:
167 nbasis = 6
168 nshell = 6
169 nprim = 8
170 name = "pc-0-aug"
171 Natural Population Analysis:
172 n atom charge ne(S)
173 1 H -0.000000 1.000000
174 2 H -0.000000 1.000000
175
176 SCF Parameters:
177 maxiter = 40
178 density_reset_frequency = 10
179 level_shift = 0.000000
180
181 CLSCF Parameters:
182 charge = 0.0000000000
183 ndocc = 1
184 docc = [ 1 0 0 0 0 0 0 0 ]
185
186 The following keywords in "basis1_h2scfpc0augd2h.in" were ignored:
187 mpqc:mole:guess_wavefunction:multiplicity
188 mpqc:mole:multiplicity
189
190 CPU Wall
191mpqc: 0.08 0.11
192 NAO: 0.00 0.01
193 calc: 0.03 0.02
194 compute gradient: 0.01 0.00
195 nuc rep: 0.00 0.00
196 one electron gradient: 0.00 0.00
197 overlap gradient: 0.00 0.00
198 two electron gradient: 0.01 0.00
199 contribution: 0.01 0.00
200 start thread: 0.01 0.00
201 stop thread: 0.00 0.00
202 setup: 0.00 0.00
203 vector: 0.02 0.02
204 density: 0.00 0.00
205 evals: 0.01 0.00
206 extrap: 0.00 0.00
207 fock: 0.01 0.01
208 accum: 0.00 0.00
209 ao_gmat: 0.00 0.00
210 start thread: 0.00 0.00
211 stop thread: 0.00 0.00
212 init pmax: 0.00 0.00
213 local data: 0.00 0.00
214 setup: 0.00 0.00
215 sum: 0.00 0.00
216 symm: 0.01 0.01
217 input: 0.05 0.08
218 vector: 0.01 0.00
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.01 0.00
223 accum: 0.00 0.00
224 ao_gmat: 0.00 0.00
225 start thread: 0.00 0.00
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.00 0.00
230 sum: 0.00 0.00
231 symm: 0.01 0.00
232
233 End Time: Sun Jan 9 18:47:00 2005
234
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