source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfpc0augc2v.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
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n98
7 Start Time: Sun Jan 9 18:48:36 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/pc-0-aug.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): 12 0 4 4
71 Maximum orthogonalization residual = 3.49074
72 Minimum orthogonalization residual = 0.0111999
73 The number of electrons in the projected density = 17.9268
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 20
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfpc0augc2v
83 restart_file = basis2_hclscfpc0augc2v.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 = 58790 bytes
98 integral cache = 31937850 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 25034 integrals
102 iter 1 energy = -459.5469676698 delta = 4.29092e-01
103 25200 integrals
104 iter 2 energy = -459.8626577852 delta = 4.87598e-02
105 25071 integrals
106 iter 3 energy = -459.8678767882 delta = 1.50216e-02
107 25209 integrals
108 iter 4 energy = -459.8683200752 delta = 2.38527e-03
109 25118 integrals
110 iter 5 energy = -459.8683653968 delta = 9.59291e-04
111 25041 integrals
112 iter 6 energy = -459.8683715668 delta = 3.37163e-04
113 25209 integrals
114 iter 7 energy = -459.8683717272 delta = 6.01570e-05
115 25209 integrals
116 iter 8 energy = -459.8683717272 delta = 2.10202e-06
117 25209 integrals
118 iter 9 energy = -459.8683717272 delta = 2.02948e-07
119 24986 integrals
120 iter 10 energy = -459.8683717272 delta = 6.98220e-08
121
122 HOMO is 2 B2 = -0.487842
123 LUMO is 6 A1 = 0.035173
124
125 total scf energy = -459.8683717272
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 H 0.0000000000 0.0000000000 -0.0314808504
131 2 Cl 0.0000000000 0.0000000000 0.0314808504
132Value of the MolecularEnergy: -459.8683717272
133
134
135 Gradient of the MolecularEnergy:
136 1 -0.0314808504
137
138 Function Parameters:
139 value_accuracy = 5.600678e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 5.600678e-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: HCl
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 H [ 0.0000000000 0.0000000000 0.6263305932]
164 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
165 }
166 )
167 Atomic Masses:
168 1.00783 34.96885
169
170 Bonds:
171 STRE s1 1.25266 1 2 H-Cl
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 20
180 nshell = 12
181 nprim = 31
182 name = "pc-0-aug"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P)
185 1 H 0.290965 0.709035
186 2 Cl -0.290965 5.887260 11.403705
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 = 9
196 docc = [ 5 0 2 2 ]
197
198 The following keywords in "basis2_hclscfpc0augc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.32 0.32
204 NAO: 0.01 0.01
205 calc: 0.22 0.22
206 compute gradient: 0.08 0.07
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: 0.07 0.06
211 contribution: 0.04 0.04
212 start thread: 0.04 0.04
213 stop thread: 0.00 0.00
214 setup: 0.03 0.03
215 vector: 0.14 0.15
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.03 0.01
219 fock: 0.10 0.12
220 accum: 0.00 0.00
221 ao_gmat: 0.09 0.09
222 start thread: 0.08 0.09
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: 0.01 0.02
229 input: 0.09 0.09
230 vector: 0.03 0.02
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.01 0.00
234 fock: 0.02 0.01
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 0.00
242 sum: 0.00 0.00
243 symm: 0.01 0.00
244
245 End Time: Sun Jan 9 18:48:36 2005
246
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