source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgsc2v.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: 8.3 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@n73
7 Start Time: Sun Jan 9 18:46:15 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/6-31PPgS.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 = 25
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scf631ppgsc2v
42 restart_file = basis1_ch2scf631ppgsc2v.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 = 125106 bytes
57 integral cache = 31869694 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): 13 1 4 7
97 Maximum orthogonalization residual = 6.03817
98 Minimum orthogonalization residual = 0.00746803
99 The number of electrons in the projected density = 7.99389
100
101 nuclear repulsion energy = 6.0343091106
102
103 47398 integrals
104 iter 1 energy = -38.7919970963 delta = 1.46981e-01
105 47398 integrals
106 iter 2 energy = -38.8708866179 delta = 2.96284e-02
107 47398 integrals
108 iter 3 energy = -38.8756225474 delta = 6.01722e-03
109 47398 integrals
110 iter 4 energy = -38.8763146146 delta = 2.69003e-03
111 47398 integrals
112 iter 5 energy = -38.8764216707 delta = 1.26945e-03
113 47398 integrals
114 iter 6 energy = -38.8764253875 delta = 2.46535e-04
115 47398 integrals
116 iter 7 energy = -38.8764254406 delta = 3.08065e-05
117 47398 integrals
118 iter 8 energy = -38.8764254410 delta = 3.39528e-06
119 47398 integrals
120 iter 9 energy = -38.8764254410 delta = 8.68097e-07
121 47398 integrals
122 iter 10 energy = -38.8764254410 delta = 1.34273e-07
123 47398 integrals
124 iter 11 energy = -38.8764254410 delta = 5.74943e-08
125
126 HOMO is 3 A1 = -0.394086
127 LUMO is 1 B1 = 0.027529
128
129 total scf energy = -38.8764254410
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 C 0.0000000000 0.0000000000 -0.0139587702
135 2 H -0.0000000000 0.0044831644 0.0069793851
136 3 H -0.0000000000 -0.0044831644 0.0069793851
137Value of the MolecularEnergy: -38.8764254410
138
139
140 Gradient of the MolecularEnergy:
141 1 0.0123677786
142 2 0.0007808637
143
144 Function Parameters:
145 value_accuracy = 8.829691e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 8.829691e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: CH2
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
170 2 H [ -0.0000000000 0.8600000000 0.6000000000]
171 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
172 }
173 )
174 Atomic Masses:
175 12.00000 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.10887 1 2 C-H
179 STRE s2 1.10887 1 3 C-H
180 Bends:
181 BEND b1 101.71203 2 1 3 H-C-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 25
190 nshell = 11
191 nprim = 22
192 name = "6-31++G*"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D)
195 1 C -0.126107 3.604588 2.512608 0.008911
196 2 H 0.063054 0.936946
197 3 H 0.063054 0.936946
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 4
207 docc = [ 3 0 0 1 ]
208
209 The following keywords in "basis1_ch2scf631ppgsc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 0.26 0.27
215 NAO: 0.01 0.02
216 calc: 0.19 0.20
217 compute gradient: 0.05 0.05
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.00 0.01
220 overlap gradient: 0.01 0.00
221 two electron gradient: 0.04 0.04
222 contribution: 0.02 0.03
223 start thread: 0.02 0.03
224 stop thread: 0.00 0.00
225 setup: 0.02 0.02
226 vector: 0.14 0.14
227 density: 0.00 0.00
228 evals: 0.01 0.01
229 extrap: 0.00 0.01
230 fock: 0.09 0.08
231 accum: 0.00 0.00
232 ao_gmat: 0.04 0.04
233 start thread: 0.04 0.04
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.00
236 local data: 0.01 0.00
237 setup: 0.02 0.01
238 sum: 0.00 0.00
239 symm: 0.02 0.02
240 vector: 0.02 0.02
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.00 0.00
244 fock: 0.02 0.01
245 accum: 0.00 0.00
246 ao_gmat: 0.00 0.00
247 start thread: 0.00 0.00
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.00 0.00
252 sum: 0.00 0.00
253 symm: 0.02 0.00
254 input: 0.05 0.05
255
256 End Time: Sun Jan 9 18:46:15 2005
257
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