source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscfpc4augc2v.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
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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@n105
7 Start Time: Sun Jan 9 18:47:03 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-4-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): 4 0 1 1
33 Maximum orthogonalization residual = 1.5583
34 Minimum orthogonalization residual = 0.46927
35 docc = [ 3 0 1 1 ]
36 nbasis = 6
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 = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 4.7625952410
47
48 510 integrals
49 iter 1 energy = -98.3085820448 delta = 9.40176e-01
50 510 integrals
51 iter 2 energy = -98.5527588605 delta = 2.16372e-01
52 510 integrals
53 iter 3 energy = -98.5702034832 delta = 6.76557e-02
54 510 integrals
55 iter 4 energy = -98.5704880239 delta = 7.76117e-03
56 510 integrals
57 iter 5 energy = -98.5704897454 delta = 4.86598e-04
58 510 integrals
59 iter 6 energy = -98.5704897463 delta = 1.64698e-05
60
61 HOMO is 1 B1 = -0.462377
62 LUMO is 4 A1 = 0.546982
63
64 total scf energy = -98.5704897463
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 10
69 Using symmetric orthogonalization.
70 n(basis): 89 32 56 56
71 Maximum orthogonalization residual = 7.36136
72 Minimum orthogonalization residual = 1.30082e-05
73 The number of electrons in the projected density = 9.998
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 233
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscfpc4augc2v
83 restart_file = basis1_hfscfpc4augc2v.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 = 12680725 bytes
98 integral cache = 18883099 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 380754415 integrals
102 iter 1 energy = -99.5003902080 delta = 1.38972e-02
103 378148261 integrals
104 iter 2 energy = -100.0411385364 delta = 1.12299e-02
105 382835431 integrals
106 iter 3 energy = -100.0571475559 delta = 5.91767e-04
107 379633201 integrals
108 iter 4 energy = -100.0597782338 delta = 1.97093e-04
109 375276638 integrals
110 iter 5 energy = -100.0602466547 delta = 8.17586e-05
111 385529088 integrals
112 iter 6 energy = -100.0603975912 delta = 4.82328e-05
113 379613442 integrals
114 iter 7 energy = -100.0604088854 delta = 1.58515e-05
115 386885170 integrals
116 iter 8 energy = -100.0604091998 delta = 2.69646e-06
117 377265892 integrals
118 iter 9 energy = -100.0604092022 delta = 2.75561e-07
119 387571552 integrals
120 iter 10 energy = -100.0604092024 delta = 6.91095e-08
121 379195923 integrals
122 iter 11 energy = -100.0604092024 delta = 1.75926e-08
123
124 HOMO is 1 B2 = -0.642275
125 LUMO is 4 A1 = 0.014172
126
127 total scf energy = -100.0604092024
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 H 0.0000000000 0.0000000000 0.0987422039
133 2 F 0.0000000000 0.0000000000 -0.0987422039
134Value of the MolecularEnergy: -100.0604092024
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0987422039
139
140 Function Parameters:
141 value_accuracy = 1.896654e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 1.896654e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HF
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 H [ 0.0000000000 0.0000000000 0.5000000000]
166 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
167 }
168 )
169 Atomic Masses:
170 1.00783 18.99840
171
172 Bonds:
173 STRE s1 1.00000 1 2 H-F
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 233
182 nshell = 57
183 nprim = 82
184 name = "pc-4-aug"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
187 1 H 0.565191 0.430778 0.002933 0.000942 0.000150 0.000006
188 2 F -0.565191 3.926837 5.629411 0.008336 0.000490 0.000102 0.000016
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 5
198 docc = [ 3 0 1 1 ]
199
200 The following keywords in "basis1_hfscfpc4augc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 1958.58 1958.52
206 NAO: 1.08 1.08
207 calc: 1956.27 1956.21
208 compute gradient: 457.99 457.97
209 nuc rep: 0.00 0.00
210 one electron gradient: 1.98 1.97
211 overlap gradient: 0.53 0.53
212 two electron gradient: 455.48 455.47
213 contribution: 447.46 447.45
214 start thread: 447.45 447.43
215 stop thread: 0.00 0.00
216 setup: 8.02 8.02
217 vector: 1498.28 1498.24
218 density: 0.06 0.04
219 evals: 0.17 0.19
220 extrap: 0.16 0.14
221 fock: 1497.10 1497.03
222 accum: 0.00 0.00
223 ao_gmat: 1492.91 1492.87
224 start thread: 1492.91 1492.86
225 stop thread: 0.00 0.00
226 init pmax: 0.01 0.01
227 local data: 0.18 0.18
228 setup: 1.69 1.69
229 sum: 0.00 0.00
230 symm: 1.89 1.91
231 input: 1.23 1.23
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.02 0.00
236 fock: 0.00 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.00
239 start thread: 0.00 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 19:19:41 2005
248
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