source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfccpvqzc2v.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: 8.1 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@n85
7 Start Time: Sun Jan 9 18:49:51 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/cc-pvqz.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 = 1.70692
34 Minimum orthogonalization residual = 0.34449
35 docc = [ 5 0 2 2 ]
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 = 7.1815214925
47
48 2662 integrals
49 iter 1 energy = -455.0232590066 delta = 8.54197e-01
50 2645 integrals
51 iter 2 energy = -455.1281983259 delta = 1.16645e-01
52 2662 integrals
53 iter 3 energy = -455.1328904425 delta = 2.63318e-02
54 2661 integrals
55 iter 4 energy = -455.1329545112 delta = 3.03869e-03
56 2662 integrals
57 iter 5 energy = -455.1329555818 delta = 1.87396e-04
58 2662 integrals
59 iter 6 energy = -455.1329555821 delta = 6.71550e-06
60
61 HOMO is 2 B2 = -0.424948
62 LUMO is 6 A1 = 0.419837
63
64 total scf energy = -455.1329555821
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 37 10 21 21
71 Maximum orthogonalization residual = 4.93934
72 Minimum orthogonalization residual = 0.00044169
73 The number of electrons in the projected density = 17.9821
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 89
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfccpvqzc2v
83 restart_file = basis2_hclscfccpvqzc2v.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 = 4141812 bytes
98 integral cache = 27794108 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 8835392 integrals
102 iter 1 energy = -459.7970201810 delta = 1.09896e-01
103 8835410 integrals
104 iter 2 energy = -460.0999737194 delta = 5.58037e-02
105 8835410 integrals
106 iter 3 energy = -460.1102214142 delta = 3.67580e-03
107 8835410 integrals
108 iter 4 energy = -460.1110405781 delta = 8.13903e-04
109 8835410 integrals
110 iter 5 energy = -460.1111497826 delta = 3.17467e-04
111 8835410 integrals
112 iter 6 energy = -460.1111603885 delta = 1.04430e-04
113 8835410 integrals
114 iter 7 energy = -460.1111607237 delta = 1.66962e-05
115 8835410 integrals
116 iter 8 energy = -460.1111607338 delta = 2.28981e-06
117 8835392 integrals
118 iter 9 energy = -460.1111607389 delta = 1.74582e-06
119 8835410 integrals
120 iter 10 energy = -460.1111607391 delta = 2.56582e-07
121 8835410 integrals
122 iter 11 energy = -460.1111607391 delta = 1.37606e-07
123 8835401 integrals
124 iter 12 energy = -460.1111607391 delta = 3.14632e-08
125
126 HOMO is 2 B1 = -0.477200
127 LUMO is 6 A1 = 0.108806
128
129 total scf energy = -460.1111607391
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 -0.0092432275
135 2 Cl 0.0000000000 0.0000000000 0.0092432275
136Value of the MolecularEnergy: -460.1111607391
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0092432275
141
142 Function Parameters:
143 value_accuracy = 4.846164e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 4.846164e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: HCl
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.6263305932]
168 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
169 }
170 )
171 Atomic Masses:
172 1.00783 34.96885
173
174 Bonds:
175 STRE s1 1.25266 1 2 H-Cl
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 89
184 nshell = 24
185 nprim = 45
186 name = "cc-pVQZ"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
189 1 H 0.241941 0.747470 0.009753 0.000675 0.000161
190 2 Cl -0.241941 5.882522 11.343061 0.015604 0.000701 0.000053
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 9
200 docc = [ 5 0 2 2 ]
201
202 The following keywords in "basis2_hclscfccpvqzc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 41.90 41.92
208 NAO: 0.12 0.12
209 calc: 41.56 41.57
210 compute gradient: 8.68 8.68
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.15 0.15
213 overlap gradient: 0.06 0.06
214 two electron gradient: 8.47 8.48
215 contribution: 6.96 6.97
216 start thread: 6.96 6.96
217 stop thread: 0.00 0.00
218 setup: 1.51 1.51
219 vector: 32.88 32.89
220 density: 0.00 0.01
221 evals: 0.01 0.02
222 extrap: 0.05 0.03
223 fock: 32.59 32.60
224 accum: 0.00 0.00
225 ao_gmat: 32.13 32.14
226 start thread: 32.13 32.13
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.02 0.03
230 setup: 0.19 0.19
231 sum: 0.00 0.00
232 symm: 0.21 0.21
233 input: 0.22 0.23
234 vector: 0.02 0.02
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.00 0.00
238 fock: 0.01 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.00 0.00
241 start thread: 0.00 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.00
248
249 End Time: Sun Jan 9 18:50:33 2005
250
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