source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfsto3gsc2v.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: 7.7 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@n88
7 Start Time: Sun Jan 9 18:47:35 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 = 1.70692
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): 8 1 3 3
71 Maximum orthogonalization residual = 1.79393
72 Minimum orthogonalization residual = 0.244563
73 The number of electrons in the projected density = 18
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 15
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfsto3gsc2v
83 restart_file = basis2_hclscfsto3gsc2v.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 = 107367 bytes
98 integral cache = 31890713 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 9067 integrals
102 iter 1 energy = -455.1329555821 delta = 5.83725e-01
103 11212 integrals
104 iter 2 energy = -455.1556792475 delta = 1.87162e-02
105 10917 integrals
106 iter 3 energy = -455.1568294974 delta = 7.15904e-03
107 11237 integrals
108 iter 4 energy = -455.1568920763 delta = 9.51477e-04
109 10922 integrals
110 iter 5 energy = -455.1568930149 delta = 1.96938e-04
111 11237 integrals
112 iter 6 energy = -455.1568930196 delta = 1.25153e-05
113 10922 integrals
114 iter 7 energy = -455.1568930197 delta = 1.60228e-06
115 11237 integrals
116 iter 8 energy = -455.1568930197 delta = 6.65501e-07
117 11237 integrals
118 iter 9 energy = -455.1568930197 delta = 1.08982e-08
119
120 HOMO is 2 B1 = -0.415493
121 LUMO is 6 A1 = 0.393822
122
123 total scf energy = -455.1568930197
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 H 0.0000000000 0.0000000000 -0.0314087787
129 2 Cl 0.0000000000 0.0000000000 0.0314087787
130Value of the MolecularEnergy: -455.1568930197
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0314087787
135
136 Function Parameters:
137 value_accuracy = 2.011845e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 2.011845e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: HCl
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 H [ 0.0000000000 0.0000000000 0.6263305932]
162 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
163 }
164 )
165 Atomic Masses:
166 1.00783 34.96885
167
168 Bonds:
169 STRE s1 1.25266 1 2 H-Cl
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 15
178 nshell = 5
179 nprim = 13
180 name = "STO-3G*"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P) ne(D)
183 1 H 0.191362 0.808638
184 2 Cl -0.191362 5.894027 11.282091 0.015243
185
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 9
194 docc = [ 5 0 2 2 ]
195
196 The following keywords in "basis2_hclscfsto3gsc2v.in" were ignored:
197 mpqc:mole:guess_wavefunction:multiplicity
198 mpqc:mole:multiplicity
199
200 CPU Wall
201mpqc: 0.17 0.17
202 NAO: 0.01 0.01
203 calc: 0.08 0.08
204 compute gradient: 0.03 0.02
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.00 0.00
207 overlap gradient: 0.01 0.00
208 two electron gradient: 0.02 0.02
209 contribution: 0.01 0.01
210 start thread: 0.01 0.01
211 stop thread: 0.00 0.00
212 setup: 0.01 0.01
213 vector: 0.05 0.05
214 density: 0.01 0.00
215 evals: 0.02 0.00
216 extrap: 0.00 0.01
217 fock: 0.02 0.03
218 accum: 0.00 0.00
219 ao_gmat: 0.00 0.01
220 start thread: 0.00 0.01
221 stop thread: 0.00 0.00
222 init pmax: 0.00 0.00
223 local data: 0.00 0.00
224 setup: 0.02 0.01
225 sum: 0.00 0.00
226 symm: 0.00 0.01
227 input: 0.08 0.08
228 vector: 0.02 0.02
229 density: 0.00 0.00
230 evals: 0.00 0.00
231 extrap: 0.01 0.00
232 fock: 0.01 0.01
233 accum: 0.00 0.00
234 ao_gmat: 0.00 0.00
235 start thread: 0.00 0.00
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.00 0.00
240 sum: 0.00 0.00
241 symm: 0.01 0.00
242
243 End Time: Sun Jan 9 18:47:36 2005
244
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