source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfccpvtzc2v.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
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@n125
7 Start Time: Sun Jan 9 18:37:41 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-pvtz.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 = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
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 = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 22 4 11 11
71 Maximum orthogonalization residual = 3.89703
72 Minimum orthogonalization residual = 0.00692677
73 The number of electrons in the projected density = 13.974
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 48
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfccpvtzc2v
83 restart_file = basis2_alhscfccpvtzc2v.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 = 1010024 bytes
98 integral cache = 30971160 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 800952 integrals
102 iter 1 energy = -242.1976970250 delta = 1.28892e-01
103 802545 integrals
104 iter 2 energy = -242.4511794911 delta = 3.01135e-02
105 802545 integrals
106 iter 3 energy = -242.4609506974 delta = 6.41825e-03
107 802545 integrals
108 iter 4 energy = -242.4617093938 delta = 1.99991e-03
109 802545 integrals
110 iter 5 energy = -242.4618171749 delta = 1.05578e-03
111 802545 integrals
112 iter 6 energy = -242.4618210351 delta = 1.92312e-04
113 802545 integrals
114 iter 7 energy = -242.4618212203 delta = 4.89512e-05
115 802545 integrals
116 iter 8 energy = -242.4618212215 delta = 5.02895e-06
117 802545 integrals
118 iter 9 energy = -242.4618212215 delta = 1.29104e-06
119 802545 integrals
120 iter 10 energy = -242.4618212215 delta = 1.89925e-07
121 802545 integrals
122 iter 11 energy = -242.4618212215 delta = 2.99066e-08
123
124 HOMO is 5 A1 = -0.288453
125 LUMO is 2 B2 = 0.029696
126
127 total scf energy = -242.4618212215
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Al 0.0000000000 0.0000000000 0.0004886765
133 2 H 0.0000000000 0.0000000000 -0.0004886765
134Value of the MolecularEnergy: -242.4618212215
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0004886765
139
140 Function Parameters:
141 value_accuracy = 2.531809e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 2.531809e-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: HAl
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
166 2 H [ 0.0000000000 0.0000000000 1.6500000000]
167 }
168 )
169 Atomic Masses:
170 26.98154 1.00783
171
172 Bonds:
173 STRE s1 1.65000 1 2 Al-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 48
182 nshell = 15
183 nprim = 35
184 name = "cc-pVTZ"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F)
187 1 Al 0.646593 5.854095 6.493673 0.005518 0.000122
188 2 H -0.646593 1.632380 0.013957 0.000256
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 = 7
198 docc = [ 5 0 1 1 ]
199
200 The following keywords in "basis2_alhscfccpvtzc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 4.81 4.88
206 NAO: 0.03 0.05
207 calc: 4.66 4.67
208 compute gradient: 1.56 1.56
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.03 0.03
211 overlap gradient: 0.02 0.01
212 two electron gradient: 1.51 1.51
213 contribution: 0.70 0.69
214 start thread: 0.69 0.69
215 stop thread: 0.00 0.00
216 setup: 0.81 0.82
217 vector: 3.10 3.11
218 density: 0.00 0.00
219 evals: 0.00 0.01
220 extrap: 0.00 0.01
221 fock: 2.95 2.94
222 accum: 0.00 0.00
223 ao_gmat: 2.83 2.83
224 start thread: 2.83 2.82
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.01
228 setup: 0.07 0.04
229 sum: 0.00 0.00
230 symm: 0.04 0.05
231 input: 0.12 0.17
232 vector: 0.03 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.01 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: 0.01 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:37:46 2005
248
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