source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscf6311ppgssc2v.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: 7.9 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@n67
7 Start Time: Sun Jan 9 18:45:57 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/6-311PPgSS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 0 ]
30 nbasis = 6
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 0 ]
35 nbasis = 29
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscf6311ppgssc2v
42 restart_file = basis1_bhscf6311ppgssc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 120402 bytes
57 integral cache = 31872638 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 12398 bytes
63 integral cache = 31987266 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 1
68 Maximum orthogonalization residual = 1.70493
69 Minimum orthogonalization residual = 0.329033
70 nuclear repulsion energy = 2.1511270285
71
72 510 integrals
73 iter 1 energy = -24.6609662633 delta = 6.84780e-01
74 510 integrals
75 iter 2 energy = -24.7471567876 delta = 1.73042e-01
76 510 integrals
77 iter 3 energy = -24.7526977429 delta = 5.60758e-02
78 510 integrals
79 iter 4 energy = -24.7528249228 delta = 7.71668e-03
80 510 integrals
81 iter 5 energy = -24.7528265558 delta = 9.69742e-04
82 510 integrals
83 iter 6 energy = -24.7528265559 delta = 1.02427e-05
84
85 HOMO is 3 A1 = -0.246498
86 LUMO is 1 B1 = 0.269965
87
88 total scf energy = -24.7528265559
89
90 Projecting the guess density.
91
92 The number of electrons in the guess density = 6
93 Using symmetric orthogonalization.
94 n(basis): 16 1 6 6
95 Maximum orthogonalization residual = 4.83555
96 Minimum orthogonalization residual = 0.00261207
97 The number of electrons in the projected density = 5.99703
98
99 nuclear repulsion energy = 2.1511270285
100
101 114478 integrals
102 iter 1 energy = -25.0382754611 delta = 8.93517e-02
103 114478 integrals
104 iter 2 energy = -25.1240284135 delta = 3.85059e-02
105 114478 integrals
106 iter 3 energy = -25.1276106003 delta = 5.89070e-03
107 114478 integrals
108 iter 4 energy = -25.1280884859 delta = 2.50129e-03
109 114478 integrals
110 iter 5 energy = -25.1281157234 delta = 6.27914e-04
111 114478 integrals
112 iter 6 energy = -25.1281170949 delta = 1.55256e-04
113 114478 integrals
114 iter 7 energy = -25.1281171219 delta = 1.98739e-05
115 114478 integrals
116 iter 8 energy = -25.1281171227 delta = 3.39873e-06
117 114478 integrals
118 iter 9 energy = -25.1281171227 delta = 6.36645e-07
119 114478 integrals
120 iter 10 energy = -25.1281171227 delta = 1.18702e-07
121 114478 integrals
122 iter 11 energy = -25.1281171227 delta = 1.61741e-08
123
124 HOMO is 3 A1 = -0.347606
125 LUMO is 1 B1 = 0.031048
126
127 total scf energy = -25.1281171227
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 B 0.0000000000 0.0000000000 -0.0028788158
133 2 H 0.0000000000 0.0000000000 0.0028788158
134Value of the MolecularEnergy: -25.1281171227
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0028788158
139
140 Function Parameters:
141 value_accuracy = 7.234837e-10 (1.000000e-08) (computed)
142 gradient_accuracy = 7.234837e-08 (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: HB
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 B [ 0.0000000000 0.0000000000 0.0000000000]
166 2 H [ 0.0000000000 0.0000000000 1.2300000000]
167 }
168 )
169 Atomic Masses:
170 11.00931 1.00783
171
172 Bonds:
173 STRE s1 1.23000 1 2 B-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 29
182 nshell = 11
183 nprim = 20
184 name = "6-311++G**"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D)
187 1 B 0.379704 3.813001 0.804388 0.002908
188 2 H -0.379704 1.375164 0.004540
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 = 3
198 docc = [ 3 0 0 0 ]
199
200 The following keywords in "basis1_bhscf6311ppgssc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 0.35 0.36
206 NAO: 0.02 0.02
207 calc: 0.29 0.29
208 compute gradient: 0.07 0.08
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.01 0.01
211 overlap gradient: 0.00 0.00
212 two electron gradient: 0.06 0.07
213 contribution: 0.05 0.05
214 start thread: 0.05 0.05
215 stop thread: 0.00 0.00
216 setup: 0.01 0.02
217 vector: 0.22 0.21
218 density: 0.00 0.00
219 evals: 0.01 0.01
220 extrap: 0.01 0.01
221 fock: 0.15 0.15
222 accum: 0.00 0.00
223 ao_gmat: 0.10 0.10
224 start thread: 0.10 0.10
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.03 0.02
229 sum: 0.00 0.00
230 symm: 0.02 0.02
231 vector: 0.02 0.02
232 density: 0.01 0.00
233 evals: 0.01 0.00
234 extrap: 0.00 0.00
235 fock: 0.00 0.01
236 accum: 0.00 0.00
237 ao_gmat: 0.00 0.00
238 start thread: 0.00 0.00
239 stop thread: 0.00 0.00
240 init pmax: 0.00 0.00
241 local data: 0.00 0.00
242 setup: 0.00 0.00
243 sum: 0.00 0.00
244 symm: 0.00 0.00
245 input: 0.04 0.05
246
247 End Time: Sun Jan 9 18:45:58 2005
248
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