source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscfsto6gc2v.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: 7.3 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@n84
7 Start Time: Sun Jan 9 18:47:14 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 IntCoorGen: generated 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 1
33 Maximum orthogonalization residual = 1.5583
34 Minimum orthogonalization residual = 0.46927
35 docc = [ 3 0 1 1 ]
36 nbasis = 6
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 4.7625952410
47
48 510 integrals
49 iter 1 energy = -98.3085820448 delta = 9.40176e-01
50 510 integrals
51 iter 2 energy = -98.5527588605 delta = 2.16372e-01
52 510 integrals
53 iter 3 energy = -98.5702034832 delta = 6.76557e-02
54 510 integrals
55 iter 4 energy = -98.5704880239 delta = 7.76117e-03
56 510 integrals
57 iter 5 energy = -98.5704897454 delta = 4.86598e-04
58 510 integrals
59 iter 6 energy = -98.5704897463 delta = 1.64698e-05
60
61 HOMO is 1 B1 = -0.462377
62 LUMO is 4 A1 = 0.546982
63
64 total scf energy = -98.5704897463
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 10
69 Using symmetric orthogonalization.
70 n(basis): 4 0 1 1
71 Maximum orthogonalization residual = 1.55866
72 Minimum orthogonalization residual = 0.469194
73 The number of electrons in the projected density = 9.99619
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 6
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscfsto6gc2v
83 restart_file = basis1_hfscfsto6gc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 26006 bytes
98 integral cache = 31973658 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 510 integrals
102 iter 1 energy = -99.4991839654 delta = 9.60808e-01
103 510 integrals
104 iter 2 energy = -99.4992846576 delta = 3.14173e-03
105 510 integrals
106 iter 3 energy = -99.4992850205 delta = 1.95522e-04
107 510 integrals
108 iter 4 energy = -99.4992850264 delta = 3.21643e-05
109 510 integrals
110 iter 5 energy = -99.4992850265 delta = 2.48295e-06
111
112 HOMO is 1 B1 = -0.471649
113 LUMO is 4 A1 = 0.536058
114
115 total scf energy = -99.4992850265
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 H 0.0000000000 0.0000000000 0.0536586265
121 2 F 0.0000000000 0.0000000000 -0.0536586265
122Value of the MolecularEnergy: -99.4992850265
123
124
125 Gradient of the MolecularEnergy:
126 1 0.0536586265
127
128 Function Parameters:
129 value_accuracy = 2.191534e-09 (1.000000e-08) (computed)
130 gradient_accuracy = 2.191534e-07 (1.000000e-06) (computed)
131 hessian_accuracy = 0.000000e+00 (1.000000e-04)
132
133 Molecular Coordinates:
134 IntMolecularCoor Parameters:
135 update_bmat = no
136 scale_bonds = 1.0000000000
137 scale_bends = 1.0000000000
138 scale_tors = 1.0000000000
139 scale_outs = 1.0000000000
140 symmetry_tolerance = 1.000000e-05
141 simple_tolerance = 1.000000e-03
142 coordinate_tolerance = 1.000000e-07
143 have_fixed_values = 0
144 max_update_steps = 100
145 max_update_disp = 0.500000
146 have_fixed_values = 0
147
148 Molecular formula: HF
149 molecule<Molecule>: (
150 symmetry = c2v
151 unit = "angstrom"
152 { n atoms geometry }={
153 1 H [ 0.0000000000 0.0000000000 0.5000000000]
154 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
155 }
156 )
157 Atomic Masses:
158 1.00783 18.99840
159
160 Bonds:
161 STRE s1 1.00000 1 2 H-F
162
163 SymmMolecularCoor Parameters:
164 change_coordinates = no
165 transform_hessian = yes
166 max_kappa2 = 10.000000
167
168 GaussianBasisSet:
169 nbasis = 6
170 nshell = 3
171 nprim = 18
172 name = "STO-6G"
173 Natural Population Analysis:
174 n atom charge ne(S) ne(P)
175 1 H 0.221946 0.778054
176 2 F -0.221946 3.929828 5.292117
177
178 SCF Parameters:
179 maxiter = 40
180 density_reset_frequency = 10
181 level_shift = 0.000000
182
183 CLSCF Parameters:
184 charge = 0.0000000000
185 ndocc = 5
186 docc = [ 3 0 1 1 ]
187
188 The following keywords in "basis1_hfscfsto6gc2v.in" were ignored:
189 mpqc:mole:guess_wavefunction:multiplicity
190 mpqc:mole:multiplicity
191
192 CPU Wall
193mpqc: 0.21 0.21
194 NAO: 0.00 0.00
195 calc: 0.11 0.11
196 compute gradient: 0.06 0.06
197 nuc rep: 0.00 0.00
198 one electron gradient: 0.00 0.00
199 overlap gradient: 0.00 0.00
200 two electron gradient: 0.06 0.06
201 contribution: 0.02 0.02
202 start thread: 0.02 0.02
203 stop thread: 0.00 0.00
204 setup: 0.04 0.04
205 vector: 0.05 0.05
206 density: 0.00 0.00
207 evals: 0.00 0.00
208 extrap: 0.02 0.00
209 fock: 0.02 0.03
210 accum: 0.00 0.00
211 ao_gmat: 0.01 0.03
212 start thread: 0.01 0.03
213 stop thread: 0.00 0.00
214 init pmax: 0.00 0.00
215 local data: 0.00 0.00
216 setup: 0.00 0.00
217 sum: 0.00 0.00
218 symm: 0.01 0.00
219 input: 0.10 0.10
220 vector: 0.01 0.02
221 density: 0.00 0.00
222 evals: 0.01 0.00
223 extrap: 0.00 0.00
224 fock: 0.00 0.01
225 accum: 0.00 0.00
226 ao_gmat: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.00 0.00
232 sum: 0.00 0.00
233 symm: 0.00 0.00
234
235 End Time: Sun Jan 9 18:47:14 2005
236
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