source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfpc1d2h.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: 7.1 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@n98
7 Start Time: Sun Jan 9 18:47:33 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-1.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 1 1 0 3 1 1
67 Maximum orthogonalization residual = 3.04107
68 Minimum orthogonalization residual = 0.0542632
69 The number of electrons in the projected density = 1.99824
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 10
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scfpc1d2h
79 restart_file = basis1_h2scfpc1d2h.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 = 10469 bytes
94 integral cache = 31988651 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 610 integrals
98 iter 1 energy = -1.1232995063 delta = 1.17489e-01
99 1123 integrals
100 iter 2 energy = -1.1300643001 delta = 1.45935e-02
101 1123 integrals
102 iter 3 energy = -1.1302900753 delta = 3.50862e-03
103 1123 integrals
104 iter 4 energy = -1.1302904206 delta = 1.38671e-04
105 1123 integrals
106 iter 5 energy = -1.1302904219 delta = 6.21918e-06
107
108 HOMO is 1 Ag = -0.593977
109 LUMO is 1 B1u = 0.175886
110
111 total scf energy = -1.1302904219
112
113 SCF::compute: gradient accuracy = 1.0000000e-06
114
115 Total Gradient:
116 1 H 0.0000000000 0.0000000000 -0.0005388042
117 2 H 0.0000000000 0.0000000000 0.0005388042
118Value of the MolecularEnergy: -1.1302904219
119
120
121 Gradient of the MolecularEnergy:
122 1 -0.0005388042
123
124 Function Parameters:
125 value_accuracy = 1.352299e-09 (1.000000e-08) (computed)
126 gradient_accuracy = 1.352299e-07 (1.000000e-06) (computed)
127 hessian_accuracy = 0.000000e+00 (1.000000e-04)
128
129 Molecular Coordinates:
130 IntMolecularCoor Parameters:
131 update_bmat = no
132 scale_bonds = 1.0000000000
133 scale_bends = 1.0000000000
134 scale_tors = 1.0000000000
135 scale_outs = 1.0000000000
136 symmetry_tolerance = 1.000000e-05
137 simple_tolerance = 1.000000e-03
138 coordinate_tolerance = 1.000000e-07
139 have_fixed_values = 0
140 max_update_steps = 100
141 max_update_disp = 0.500000
142 have_fixed_values = 0
143
144 Molecular formula: H2
145 molecule<Molecule>: (
146 symmetry = d2h
147 unit = "angstrom"
148 { n atoms geometry }={
149 1 H [ 0.0000000000 0.0000000000 0.3700000000]
150 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
151 }
152 )
153 Atomic Masses:
154 1.00783 1.00783
155
156 Bonds:
157 STRE s1 0.74000 1 2 H-H
158
159 SymmMolecularCoor Parameters:
160 change_coordinates = no
161 transform_hessian = yes
162 max_kappa2 = 10.000000
163
164 GaussianBasisSet:
165 nbasis = 10
166 nshell = 6
167 nprim = 10
168 name = "pc-1"
169 Natural Population Analysis:
170 n atom charge ne(S) ne(P)
171 1 H -0.000000 0.998953 0.001047
172 2 H 0.000000 0.998953 0.001047
173
174 SCF Parameters:
175 maxiter = 40
176 density_reset_frequency = 10
177 level_shift = 0.000000
178
179 CLSCF Parameters:
180 charge = 0.0000000000
181 ndocc = 1
182 docc = [ 1 0 0 0 0 0 0 0 ]
183
184 The following keywords in "basis1_h2scfpc1d2h.in" were ignored:
185 mpqc:mole:guess_wavefunction:multiplicity
186 mpqc:mole:multiplicity
187
188 CPU Wall
189mpqc: 0.09 0.11
190 NAO: 0.01 0.01
191 calc: 0.04 0.03
192 compute gradient: 0.01 0.01
193 nuc rep: 0.00 0.00
194 one electron gradient: 0.01 0.00
195 overlap gradient: 0.00 0.00
196 two electron gradient: 0.00 0.00
197 contribution: 0.00 0.00
198 start thread: 0.00 0.00
199 stop thread: 0.00 0.00
200 setup: 0.00 0.00
201 vector: 0.03 0.03
202 density: 0.00 0.00
203 evals: 0.01 0.00
204 extrap: 0.01 0.01
205 fock: 0.00 0.01
206 accum: 0.00 0.00
207 ao_gmat: 0.00 0.00
208 start thread: 0.00 0.00
209 stop thread: 0.00 0.00
210 init pmax: 0.00 0.00
211 local data: 0.00 0.00
212 setup: 0.00 0.01
213 sum: 0.00 0.00
214 symm: 0.00 0.01
215 input: 0.04 0.07
216 vector: 0.01 0.00
217 density: 0.00 0.00
218 evals: 0.00 0.00
219 extrap: 0.01 0.00
220 fock: 0.00 0.00
221 accum: 0.00 0.00
222 ao_gmat: 0.00 0.00
223 start thread: 0.00 0.00
224 stop thread: 0.00 0.00
225 init pmax: 0.00 0.00
226 local data: 0.00 0.00
227 setup: 0.00 0.00
228 sum: 0.00 0.00
229 symm: 0.00 0.00
230
231 End Time: Sun Jan 9 18:47:33 2005
232
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