source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscfsto3gc2v.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: 7.2 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@n84
7 Start Time: Sun Jan 9 18:48:22 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-3g.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 Using symmetric orthogonalization.
41 n(basis): 6 0 2 2
42 Maximum orthogonalization residual = 1.67303
43 Minimum orthogonalization residual = 0.397436
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 15938 bytes
49 integral cache = 31983182 bytes
50 nuclear repulsion energy = 3.2338609661
51
52 2662 integrals
53 iter 1 energy = -159.8261151657 delta = 5.83684e-01
54 2661 integrals
55 iter 2 energy = -160.2975789536 delta = 1.66187e-01
56 2662 integrals
57 iter 3 energy = -160.3090372439 delta = 2.83656e-02
58 2661 integrals
59 iter 4 energy = -160.3098783645 delta = 8.07536e-03
60 2662 integrals
61 iter 5 energy = -160.3099528514 delta = 2.64234e-03
62 2661 integrals
63 iter 6 energy = -160.3099560937 delta = 7.03002e-04
64 2662 integrals
65 iter 7 energy = -160.3099560473 delta = 1.63236e-05
66 2662 integrals
67 iter 8 energy = -160.3099560473 delta = 1.46274e-06
68
69 HOMO is 4 A1 = -0.092369
70 LUMO is 5 A1 = 0.456627
71
72 total scf energy = -160.3099560473
73
74 docc = [ 4 0 1 1 ]
75 nbasis = 10
76
77 Molecular formula HNa
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = basis2_nahscfsto3gc2v
82 restart_file = basis2_nahscfsto3gc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93
94 SCF::compute: energy accuracy = 1.0000000e-08
95
96 integral intermediate storage = 15938 bytes
97 integral cache = 31983182 bytes
98 nuclear repulsion energy = 3.2338609661
99
100 2662 integrals
101 iter 1 energy = -160.3099560473 delta = 6.11975e-01
102 2662 integrals
103 iter 2 energy = -160.3099560473 delta = 2.64081e-08
104 2661 integrals
105 iter 3 energy = -160.3099560473 delta = 1.15286e-08
106
107 HOMO is 4 A1 = -0.092369
108 LUMO is 5 A1 = 0.456627
109
110 total scf energy = -160.3099560473
111
112 SCF::compute: gradient accuracy = 1.0000000e-06
113
114 Total Gradient:
115 1 Na 0.0000000000 0.0000000000 0.0387569365
116 2 H 0.0000000000 0.0000000000 -0.0387569365
117Value of the MolecularEnergy: -160.3099560473
118
119
120 Gradient of the MolecularEnergy:
121 1 0.0387569365
122
123 Function Parameters:
124 value_accuracy = 1.486163e-09 (1.000000e-08) (computed)
125 gradient_accuracy = 1.486163e-07 (1.000000e-06) (computed)
126 hessian_accuracy = 0.000000e+00 (1.000000e-04)
127
128 Molecular Coordinates:
129 IntMolecularCoor Parameters:
130 update_bmat = no
131 scale_bonds = 1.0000000000
132 scale_bends = 1.0000000000
133 scale_tors = 1.0000000000
134 scale_outs = 1.0000000000
135 symmetry_tolerance = 1.000000e-05
136 simple_tolerance = 1.000000e-03
137 coordinate_tolerance = 1.000000e-07
138 have_fixed_values = 0
139 max_update_steps = 100
140 max_update_disp = 0.500000
141 have_fixed_values = 0
142
143 Molecular formula: HNa
144 molecule<Molecule>: (
145 symmetry = c2v
146 unit = "angstrom"
147 { n atoms geometry }={
148 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
149 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
150 }
151 )
152 Atomic Masses:
153 22.98977 1.00783
154
155 Bonds:
156 STRE s1 1.80000 1 2 Na-H
157
158 SymmMolecularCoor Parameters:
159 change_coordinates = no
160 transform_hessian = yes
161 max_kappa2 = 10.000000
162
163 GaussianBasisSet:
164 nbasis = 10
165 nshell = 4
166 nprim = 12
167 name = "STO-3G"
168 Natural Population Analysis:
169 n atom charge ne(S) ne(P)
170 1 Na 0.768338 4.204675 6.026987
171 2 H -0.768338 1.768338
172
173 SCF Parameters:
174 maxiter = 40
175 density_reset_frequency = 10
176 level_shift = 0.000000
177
178 CLSCF Parameters:
179 charge = 0.0000000000
180 ndocc = 6
181 docc = [ 4 0 1 1 ]
182
183 The following keywords in "basis2_nahscfsto3gc2v.in" were ignored:
184 mpqc:mole:guess_wavefunction:multiplicity
185 mpqc:mole:multiplicity
186
187 CPU Wall
188mpqc: 0.11 0.13
189 NAO: 0.00 0.00
190 calc: 0.03 0.03
191 compute gradient: 0.02 0.02
192 nuc rep: 0.00 0.00
193 one electron gradient: 0.01 0.00
194 overlap gradient: 0.00 0.00
195 two electron gradient: 0.01 0.01
196 contribution: 0.01 0.00
197 start thread: 0.01 0.00
198 stop thread: 0.00 0.00
199 setup: 0.00 0.01
200 vector: 0.01 0.02
201 density: 0.00 0.00
202 evals: 0.00 0.00
203 extrap: 0.00 0.00
204 fock: 0.01 0.01
205 accum: 0.00 0.00
206 ao_gmat: 0.00 0.00
207 start thread: 0.00 0.00
208 stop thread: 0.00 0.00
209 init pmax: 0.00 0.00
210 local data: 0.00 0.00
211 setup: 0.00 0.00
212 sum: 0.00 0.00
213 symm: 0.01 0.00
214 input: 0.08 0.09
215 vector: 0.03 0.03
216 density: 0.00 0.00
217 evals: 0.01 0.00
218 extrap: 0.01 0.01
219 fock: 0.01 0.02
220 accum: 0.00 0.00
221 ao_gmat: 0.00 0.00
222 start thread: 0.00 0.00
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.01 0.01
227 sum: 0.00 0.00
228 symm: 0.00 0.01
229
230 End Time: Sun Jan 9 18:48:22 2005
231
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