source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscfsto6gc2v.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: 7.8 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@n119
7 Start Time: Sun Jan 9 18:48:11 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): 6 0 2 2
33 Maximum orthogonalization residual = 1.67303
34 Minimum orthogonalization residual = 0.397436
35 docc = [ 4 0 1 1 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 3.2338609661
47
48 2662 integrals
49 iter 1 energy = -159.8261151657 delta = 5.83684e-01
50 2661 integrals
51 iter 2 energy = -160.2975789536 delta = 1.66187e-01
52 2662 integrals
53 iter 3 energy = -160.3090372439 delta = 2.83656e-02
54 2661 integrals
55 iter 4 energy = -160.3098783645 delta = 8.07536e-03
56 2662 integrals
57 iter 5 energy = -160.3099528514 delta = 2.64234e-03
58 2661 integrals
59 iter 6 energy = -160.3099560937 delta = 7.03002e-04
60 2662 integrals
61 iter 7 energy = -160.3099560473 delta = 1.63236e-05
62 2662 integrals
63 iter 8 energy = -160.3099560473 delta = 1.46274e-06
64
65 HOMO is 4 A1 = -0.092369
66 LUMO is 5 A1 = 0.456627
67
68 total scf energy = -160.3099560473
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 12
73 Using symmetric orthogonalization.
74 n(basis): 6 0 2 2
75 Maximum orthogonalization residual = 1.67413
76 Minimum orthogonalization residual = 0.396855
77 The number of electrons in the projected density = 11.9957
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 10
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = basis2_nahscfsto6gc2v
87 restart_file = basis2_nahscfsto6gc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 40130 bytes
102 integral cache = 31958990 bytes
103 nuclear repulsion energy = 3.2338609661
104
105 2662 integrals
106 iter 1 energy = -161.6884685213 delta = 6.12857e-01
107 2662 integrals
108 iter 2 energy = -161.6896668831 delta = 6.83192e-03
109 2661 integrals
110 iter 3 energy = -161.6897145635 delta = 1.99516e-03
111 2662 integrals
112 iter 4 energy = -161.6897166005 delta = 2.77870e-04
113 2661 integrals
114 iter 5 energy = -161.6897166657 delta = 1.02898e-04
115 2662 integrals
116 iter 6 energy = -161.6897166800 delta = 1.77932e-05
117 2662 integrals
118 iter 7 energy = -161.6897166800 delta = 4.96170e-07
119 2640 integrals
120 iter 8 energy = -161.6897166800 delta = 6.51759e-08
121
122 HOMO is 4 A1 = -0.093153
123 LUMO is 5 A1 = 0.463798
124
125 total scf energy = -161.6897166800
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 Na 0.0000000000 0.0000000000 0.0376475926
131 2 H 0.0000000000 0.0000000000 -0.0376475926
132Value of the MolecularEnergy: -161.6897166800
133
134
135 Gradient of the MolecularEnergy:
136 1 0.0376475926
137
138 Function Parameters:
139 value_accuracy = 7.580171e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 7.580171e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: HNa
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
164 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
165 }
166 )
167 Atomic Masses:
168 22.98977 1.00783
169
170 Bonds:
171 STRE s1 1.80000 1 2 Na-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 10
180 nshell = 4
181 nprim = 24
182 name = "STO-6G"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P)
185 1 Na 0.779833 4.193403 6.026764
186 2 H -0.779833 1.779833
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 6
196 docc = [ 4 0 1 1 ]
197
198 The following keywords in "basis2_nahscfsto6gc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.47 0.47
204 NAO: 0.01 0.01
205 calc: 0.36 0.36
206 compute gradient: 0.16 0.16
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.00 0.00
209 overlap gradient: 0.01 0.00
210 two electron gradient: 0.15 0.15
211 contribution: 0.04 0.04
212 start thread: 0.04 0.04
213 stop thread: 0.00 0.00
214 setup: 0.11 0.10
215 vector: 0.20 0.20
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.01 0.01
219 fock: 0.16 0.17
220 accum: 0.00 0.00
221 ao_gmat: 0.16 0.16
222 start thread: 0.16 0.16
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.00 0.01
227 sum: 0.00 0.00
228 symm: 0.00 0.01
229 input: 0.10 0.11
230 vector: 0.03 0.03
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.01 0.01
234 fock: 0.02 0.02
235 accum: 0.00 0.00
236 ao_gmat: 0.00 0.00
237 start thread: 0.00 0.00
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.01 0.01
242 sum: 0.00 0.00
243 symm: 0.01 0.01
244
245 End Time: Sun Jan 9 18:48:12 2005
246
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