source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfpc3augc2v.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: 8.6 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@n75
7 Start Time: Sun Jan 9 18:46:35 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/pc-3-aug.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 = 189
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfpc3augc2v
42 restart_file = basis1_ch2scfpc3augc2v.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 = 3513564 bytes
57 integral cache = 28199156 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): 68 29 38 54
97 Maximum orthogonalization residual = 9.08379
98 Minimum orthogonalization residual = 1.18046e-06
99 The number of electrons in the projected density = 7.9983
100
101 nuclear repulsion energy = 6.0343091106
102
103 88667097 integrals
104 iter 1 energy = -38.7901078018 delta = 1.40695e-02
105 88935134 integrals
106 iter 2 energy = -38.8890733215 delta = 6.96876e-03
107 88808810 integrals
108 iter 3 energy = -38.8945547956 delta = 9.64484e-04
109 89041026 integrals
110 iter 4 energy = -38.8953789891 delta = 3.73563e-04
111 88915446 integrals
112 iter 5 energy = -38.8954651837 delta = 1.18709e-04
113 88803245 integrals
114 iter 6 energy = -38.8954684914 delta = 4.19395e-05
115 89053792 integrals
116 iter 7 energy = -38.8954688154 delta = 1.84749e-05
117 88851247 integrals
118 iter 8 energy = -38.8954688434 delta = 5.34825e-06
119 89071690 integrals
120 iter 9 energy = -38.8954688434 delta = 1.07739e-07
121 88931362 integrals
122 iter 10 energy = -38.8954688435 delta = 4.11885e-08
123 88893618 integrals
124 iter 11 energy = -38.8954688435 delta = 2.14936e-08
125
126 HOMO is 3 A1 = -0.397206
127 LUMO is 4 A1 = 0.018920
128
129 total scf energy = -38.8954688435
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 C 0.0000000000 -0.0000000000 -0.0139176487
135 2 H -0.0000000000 0.0049631085 0.0069588244
136 3 H -0.0000000000 -0.0049631085 0.0069588244
137Value of the MolecularEnergy: -38.8954688435
138
139
140 Gradient of the MolecularEnergy:
141 1 0.0124807547
142 2 0.0016127067
143
144 Function Parameters:
145 value_accuracy = 1.704487e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 1.704487e-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 = 189
190 nshell = 55
191 nprim = 81
192 name = "pc-3-aug"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
195 1 C -0.086228 3.605223 2.464520 0.015872 0.000433 0.000180
196 2 H 0.043114 0.951840 0.003480 0.001195 0.000370
197 3 H 0.043114 0.951840 0.003480 0.001195 0.000370
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_ch2scfpc3augc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 330.84 330.85
215 NAO: 0.56 0.56
216 calc: 330.21 330.22
217 compute gradient: 82.99 83.00
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.68 0.68
220 overlap gradient: 0.22 0.22
221 two electron gradient: 82.09 82.09
222 contribution: 80.14 80.14
223 start thread: 80.13 80.13
224 stop thread: 0.00 0.00
225 setup: 1.95 1.95
226 vector: 247.22 247.22
227 density: 0.03 0.02
228 evals: 0.11 0.11
229 extrap: 0.07 0.09
230 fock: 246.44 246.47
231 accum: 0.00 0.00
232 ao_gmat: 245.23 245.24
233 start thread: 245.23 245.23
234 stop thread: 0.00 0.00
235 init pmax: 0.02 0.00
236 local data: 0.11 0.12
237 setup: 0.44 0.44
238 sum: 0.00 0.00
239 symm: 0.57 0.58
240 vector: 0.03 0.02
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.02 0.00
244 fock: 0.00 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: 0.00 0.00
254 input: 0.07 0.07
255
256 End Time: Sun Jan 9 18:52:06 2005
257
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