source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscfccpv5zc2v.out

Candidate_v1.6.1
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
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n92
7 Start Time: Sun Jan 9 18:46:43 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-pv5z.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): 56 20 35 35
71 Maximum orthogonalization residual = 5.54811
72 Minimum orthogonalization residual = 0.000132538
73 The number of electrons in the projected density = 9.99727
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 146
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscfccpv5zc2v
83 restart_file = basis1_hfscfccpv5zc2v.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 = 13070366 bytes
98 integral cache = 18757938 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 61765675 integrals
102 iter 1 energy = -99.5589170007 delta = 2.29303e-02
103 61776224 integrals
104 iter 2 energy = -100.0409332770 delta = 7.13796e-03
105 61760518 integrals
106 iter 3 energy = -100.0566335930 delta = 1.12823e-03
107 61777290 integrals
108 iter 4 energy = -100.0594407651 delta = 4.54032e-04
109 61774103 integrals
110 iter 5 energy = -100.0598843002 delta = 1.20285e-04
111 61772927 integrals
112 iter 6 energy = -100.0600549579 delta = 1.02217e-04
113 61777290 integrals
114 iter 7 energy = -100.0600766410 delta = 3.39493e-05
115 61773758 integrals
116 iter 8 energy = -100.0600775826 delta = 8.12710e-06
117 61777290 integrals
118 iter 9 energy = -100.0600775864 delta = 6.74902e-07
119 61775522 integrals
120 iter 10 energy = -100.0600775867 delta = 1.63310e-07
121 61777290 integrals
122 iter 11 energy = -100.0600775867 delta = 3.48230e-08
123
124 HOMO is 1 B2 = -0.641770
125 LUMO is 4 A1 = 0.079711
126
127 total scf energy = -100.0600775867
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 H 0.0000000000 0.0000000000 0.0988260165
133 2 F 0.0000000000 0.0000000000 -0.0988260165
134Value of the MolecularEnergy: -100.0600775867
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0988260165
139
140 Function Parameters:
141 value_accuracy = 4.255096e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 4.255096e-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 = 146
182 nshell = 35
183 nprim = 50
184 name = "cc-pV5Z"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
187 1 H 0.565046 0.431357 0.002589 0.000858 0.000135 0.000015
188 2 F -0.565046 3.926684 5.629910 0.007567 0.000761 0.000119 0.000006
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_hfscfccpv5zc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 302.10 302.12
206 NAO: 0.41 0.40
207 calc: 301.06 301.08
208 compute gradient: 70.70 70.71
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.80 0.80
211 overlap gradient: 0.23 0.23
212 two electron gradient: 69.67 69.67
213 contribution: 66.72 66.72
214 start thread: 66.71 66.71
215 stop thread: 0.00 0.00
216 setup: 2.95 2.95
217 vector: 230.36 230.37
218 density: 0.01 0.01
219 evals: 0.06 0.06
220 extrap: 0.05 0.05
221 fock: 229.94 229.94
222 accum: 0.00 0.00
223 ao_gmat: 227.85 227.85
224 start thread: 227.85 227.85
225 stop thread: 0.00 0.00
226 init pmax: 0.01 0.00
227 local data: 0.06 0.07
228 setup: 0.85 0.86
229 sum: 0.00 0.00
230 symm: 0.93 0.95
231 input: 0.63 0.64
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 18:51:45 2005
248
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