source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscfsto3gsc2v.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: 8.2 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@n97
7 Start Time: Sun Jan 9 18:48:09 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-3gS.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): 8 1 3 3
75 Maximum orthogonalization residual = 1.75063
76 Minimum orthogonalization residual = 0.313021
77 The number of electrons in the projected density = 12
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 15
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = basis2_nahscfsto3gsc2v
87 restart_file = basis2_nahscfsto3gsc2v.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 = 107367 bytes
102 integral cache = 31890713 bytes
103 nuclear repulsion energy = 3.2338609661
104
105 8887 integrals
106 iter 1 energy = -160.3099560473 delta = 4.14309e-01
107 10982 integrals
108 iter 2 energy = -160.3330673126 delta = 3.27879e-02
109 10742 integrals
110 iter 3 energy = -160.3382517225 delta = 1.66321e-02
111 10556 integrals
112 iter 4 energy = -160.3389063685 delta = 5.76683e-03
113 11212 integrals
114 iter 5 energy = -160.3389621447 delta = 2.29162e-03
115 11237 integrals
116 iter 6 energy = -160.3389624249 delta = 1.37093e-04
117 10531 integrals
118 iter 7 energy = -160.3389624408 delta = 2.68794e-05
119 11237 integrals
120 iter 8 energy = -160.3389624318 delta = 4.73107e-06
121 10576 integrals
122 iter 9 energy = -160.3389624320 delta = 8.35913e-07
123 11237 integrals
124 iter 10 energy = -160.3389624318 delta = 8.72394e-08
125 10942 integrals
126 iter 11 energy = -160.3389624318 delta = 4.11648e-08
127 10736 integrals
128 iter 12 energy = -160.3389624319 delta = 1.65661e-08
129
130 HOMO is 4 A1 = -0.125370
131 LUMO is 1 A2 = 0.263368
132
133 total scf energy = -160.3389624319
134
135 SCF::compute: gradient accuracy = 1.0000000e-06
136
137 Total Gradient:
138 1 Na 0.0000000000 0.0000000000 0.0137298295
139 2 H 0.0000000000 0.0000000000 -0.0137298295
140Value of the MolecularEnergy: -160.3389624319
141
142
143 Gradient of the MolecularEnergy:
144 1 0.0137298295
145
146 Function Parameters:
147 value_accuracy = 1.674845e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 1.674845e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: HNa
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
172 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
173 }
174 )
175 Atomic Masses:
176 22.98977 1.00783
177
178 Bonds:
179 STRE s1 1.80000 1 2 Na-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 15
188 nshell = 5
189 nprim = 13
190 name = "STO-3G*"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D)
193 1 Na 0.787804 4.100828 6.018638 0.092730
194 2 H -0.787804 1.787804
195
196 SCF Parameters:
197 maxiter = 40
198 density_reset_frequency = 10
199 level_shift = 0.000000
200
201 CLSCF Parameters:
202 charge = 0.0000000000
203 ndocc = 6
204 docc = [ 4 0 1 1 ]
205
206 The following keywords in "basis2_nahscfsto3gsc2v.in" were ignored:
207 mpqc:mole:guess_wavefunction:multiplicity
208 mpqc:mole:multiplicity
209
210 CPU Wall
211mpqc: 0.19 0.19
212 NAO: 0.01 0.01
213 calc: 0.09 0.09
214 compute gradient: 0.02 0.02
215 nuc rep: 0.00 0.00
216 one electron gradient: 0.00 0.00
217 overlap gradient: 0.00 0.00
218 two electron gradient: 0.02 0.02
219 contribution: 0.01 0.01
220 start thread: 0.01 0.01
221 stop thread: 0.00 0.00
222 setup: 0.01 0.01
223 vector: 0.07 0.07
224 density: 0.00 0.00
225 evals: 0.00 0.01
226 extrap: 0.01 0.01
227 fock: 0.05 0.04
228 accum: 0.00 0.00
229 ao_gmat: 0.03 0.01
230 start thread: 0.03 0.01
231 stop thread: 0.00 0.00
232 init pmax: 0.00 0.00
233 local data: 0.00 0.00
234 setup: 0.00 0.01
235 sum: 0.00 0.00
236 symm: 0.02 0.01
237 input: 0.09 0.09
238 vector: 0.03 0.03
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.00 0.01
242 fock: 0.03 0.02
243 accum: 0.00 0.00
244 ao_gmat: 0.01 0.01
245 start thread: 0.01 0.00
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.01 0.01
250 sum: 0.00 0.00
251 symm: 0.01 0.01
252
253 End Time: Sun Jan 9 18:48:09 2005
254
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