source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscf321gsc2v.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@n107
7 Start Time: Sun Jan 9 18:47:52 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/3-21gS.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): 7 0 2 2
71 Maximum orthogonalization residual = 2.51587
72 Minimum orthogonalization residual = 0.172329
73 The number of electrons in the projected density = 9.93341
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 11
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscf321gsc2v
83 restart_file = basis1_hfscf321gsc2v.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 = 12423 bytes
98 integral cache = 31986521 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 3477 integrals
102 iter 1 energy = -99.3472548247 delta = 3.89269e-01
103 3477 integrals
104 iter 2 energy = -99.4412584909 delta = 5.41578e-02
105 3477 integrals
106 iter 3 energy = -99.4548386968 delta = 1.94512e-02
107 3477 integrals
108 iter 4 energy = -99.4563768897 delta = 5.06683e-03
109 3477 integrals
110 iter 5 energy = -99.4565735538 delta = 2.86296e-03
111 3477 integrals
112 iter 6 energy = -99.4565749682 delta = 2.36194e-04
113 3477 integrals
114 iter 7 energy = -99.4565749759 delta = 1.60280e-05
115 3477 integrals
116 iter 8 energy = -99.4565749760 delta = 1.81406e-06
117 3477 integrals
118 iter 9 energy = -99.4565749760 delta = 1.12412e-07
119
120 HOMO is 1 B2 = -0.593480
121 LUMO is 4 A1 = 0.238728
122
123 total scf energy = -99.4565749760
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 H 0.0000000000 0.0000000000 0.0576122605
129 2 F 0.0000000000 0.0000000000 -0.0576122605
130Value of the MolecularEnergy: -99.4565749760
131
132
133 Gradient of the MolecularEnergy:
134 1 0.0576122605
135
136 Function Parameters:
137 value_accuracy = 8.919740e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 8.919740e-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: HF
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 H [ 0.0000000000 0.0000000000 0.5000000000]
162 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
163 }
164 )
165 Atomic Masses:
166 1.00783 18.99840
167
168 Bonds:
169 STRE s1 1.00000 1 2 H-F
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 11
178 nshell = 5
179 nprim = 9
180 name = "3-21G*"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 H 0.496743 0.503257
184 2 F -0.496743 3.931942 5.564801
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 = 5
194 docc = [ 3 0 1 1 ]
195
196 The following keywords in "basis1_hfscf321gsc2v.in" were ignored:
197 mpqc:mole:guess_wavefunction:multiplicity
198 mpqc:mole:multiplicity
199
200 CPU Wall
201mpqc: 0.13 0.13
202 NAO: 0.01 0.01
203 calc: 0.04 0.04
204 compute gradient: 0.00 0.01
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.00 0.00
207 overlap gradient: 0.00 0.00
208 two electron gradient: 0.00 0.00
209 contribution: 0.00 0.00
210 start thread: 0.00 0.00
211 stop thread: 0.00 0.00
212 setup: 0.00 0.00
213 vector: 0.04 0.03
214 density: 0.01 0.00
215 evals: 0.01 0.00
216 extrap: 0.00 0.01
217 fock: 0.01 0.02
218 accum: 0.00 0.00
219 ao_gmat: 0.00 0.00
220 start thread: 0.00 0.00
221 stop thread: 0.00 0.00
222 init pmax: 0.00 0.00
223 local data: 0.00 0.00
224 setup: 0.01 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: 0.00 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 18:47:52 2005
244
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