source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfsto2gc2v.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@n79
7 Start Time: Sun Jan 9 18:48:21 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 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-2g.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 1 ]
30 nbasis = 7
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 1 ]
35 nbasis = 7
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfsto2gc2v
42 restart_file = basis1_ch2scfsto2gc2v.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 = 11458 bytes
57 integral cache = 31988094 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 15938 bytes
63 integral cache = 31983614 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 2
68 Maximum orthogonalization residual = 1.93747
69 Minimum orthogonalization residual = 0.278081
70 nuclear repulsion energy = 6.0343091106
71
72 565 integrals
73 iter 1 energy = -38.1977830172 delta = 6.27826e-01
74 565 integrals
75 iter 2 energy = -38.3633963150 delta = 1.95266e-01
76 565 integrals
77 iter 3 energy = -38.3714867545 delta = 5.20886e-02
78 565 integrals
79 iter 4 energy = -38.3719907171 delta = 1.64021e-02
80 565 integrals
81 iter 5 energy = -38.3720025645 delta = 2.47037e-03
82 565 integrals
83 iter 6 energy = -38.3720027017 delta = 2.35177e-04
84 565 integrals
85 iter 7 energy = -38.3720027017 delta = 2.15801e-06
86
87 HOMO is 3 A1 = -0.315665
88 LUMO is 1 B1 = 0.224669
89
90 total scf energy = -38.3720027017
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 8
95 Using symmetric orthogonalization.
96 n(basis): 4 0 1 2
97 Maximum orthogonalization residual = 1.93697
98 Minimum orthogonalization residual = 0.271572
99 The number of electrons in the projected density = 7.97593
100
101 nuclear repulsion energy = 6.0343091106
102
103 565 integrals
104 iter 1 energy = -37.2358815790 delta = 6.50013e-01
105 565 integrals
106 iter 2 energy = -37.2374490035 delta = 1.44710e-02
107 565 integrals
108 iter 3 energy = -37.2374676554 delta = 2.35014e-03
109 565 integrals
110 iter 4 energy = -37.2374702003 delta = 1.24409e-03
111 565 integrals
112 iter 5 energy = -37.2374702121 delta = 9.23812e-05
113 565 integrals
114 iter 6 energy = -37.2374702121 delta = 1.15497e-06
115 565 integrals
116 iter 7 energy = -37.2374702121 delta = 2.24487e-08
117
118 HOMO is 3 A1 = -0.294005
119 LUMO is 1 B1 = 0.242436
120
121 total scf energy = -37.2374702121
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 C 0.0000000000 0.0000000000 0.0229625317
127 2 H -0.0000000000 -0.0068432421 -0.0114812659
128 3 H -0.0000000000 0.0068432421 -0.0114812659
129Value of the MolecularEnergy: -37.2374702121
130
131
132 Gradient of the MolecularEnergy:
133 1 -0.0201842270
134 2 -0.0003852320
135
136 Function Parameters:
137 value_accuracy = 2.641199e-12 (1.000000e-08) (computed)
138 gradient_accuracy = 2.641199e-10 (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: CH2
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
162 2 H [ -0.0000000000 0.8600000000 0.6000000000]
163 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
164 }
165 )
166 Atomic Masses:
167 12.00000 1.00783 1.00783
168
169 Bonds:
170 STRE s1 1.10887 1 2 C-H
171 STRE s2 1.10887 1 3 C-H
172 Bends:
173 BEND b1 101.71203 2 1 3 H-C-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 7
182 nshell = 4
183 nprim = 8
184 name = "STO-2G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 C 0.216385 3.615196 2.168419
188 2 H -0.108192 1.108192
189 3 H -0.108192 1.108192
190
191 SCF Parameters:
192 maxiter = 40
193 density_reset_frequency = 10
194 level_shift = 0.000000
195
196 CLSCF Parameters:
197 charge = 0.0000000000
198 ndocc = 4
199 docc = [ 3 0 0 1 ]
200
201 The following keywords in "basis1_ch2scfsto2gc2v.in" were ignored:
202 mpqc:mole:guess_wavefunction:multiplicity
203 mpqc:mole:multiplicity
204
205 CPU Wall
206mpqc: 0.10 0.11
207 NAO: 0.00 0.00
208 calc: 0.06 0.06
209 compute gradient: 0.01 0.01
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.00 0.00
212 overlap gradient: 0.00 0.00
213 two electron gradient: 0.01 0.00
214 contribution: 0.00 0.00
215 start thread: 0.00 0.00
216 stop thread: 0.00 0.00
217 setup: 0.01 0.00
218 vector: 0.05 0.05
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.02 0.01
223 accum: 0.00 0.00
224 ao_gmat: 0.00 0.00
225 start thread: 0.00 0.00
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.00 0.00
230 sum: 0.00 0.00
231 symm: 0.02 0.00
232 vector: 0.03 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 input: 0.04 0.05
247
248 End Time: Sun Jan 9 18:48:21 2005
249
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