source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfccpvqzc2v.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: 8.4 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@n78
7 Start Time: Sun Jan 9 18:46:33 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/cc-pvqz.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 = 115
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfccpvqzc2v
42 restart_file = basis1_ch2scfccpvqzc2v.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 = 3507451 bytes
57 integral cache = 28385829 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): 42 17 23 33
97 Maximum orthogonalization residual = 6.13347
98 Minimum orthogonalization residual = 0.00029546
99 The number of electrons in the projected density = 7.99788
100
101 nuclear repulsion energy = 6.0343091106
102
103 12589352 integrals
104 iter 1 energy = -38.7894608949 delta = 2.77761e-02
105 12738288 integrals
106 iter 2 energy = -38.8888213183 delta = 6.58780e-03
107 12668447 integrals
108 iter 3 energy = -38.8942104787 delta = 1.37880e-03
109 12753441 integrals
110 iter 4 energy = -38.8949571634 delta = 5.96805e-04
111 12681262 integrals
112 iter 5 energy = -38.8950508576 delta = 2.27286e-04
113 12642680 integrals
114 iter 6 energy = -38.8950591998 delta = 9.43227e-05
115 12756231 integrals
116 iter 7 energy = -38.8950592934 delta = 1.08710e-05
117 12672989 integrals
118 iter 8 energy = -38.8950593011 delta = 2.90618e-06
119 12756293 integrals
120 iter 9 energy = -38.8950593012 delta = 2.07445e-07
121 12687356 integrals
122 iter 10 energy = -38.8950593012 delta = 6.68174e-08
123
124 HOMO is 3 A1 = -0.396591
125 LUMO is 1 B1 = 0.042167
126
127 total scf energy = -38.8950593012
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 C 0.0000000000 0.0000000000 -0.0134981887
133 2 H -0.0000000000 0.0048469295 0.0067490944
134 3 H -0.0000000000 -0.0048469295 0.0067490944
135Value of the MolecularEnergy: -38.8950593012
136
137
138 Gradient of the MolecularEnergy:
139 1 0.0121147209
140 2 0.0016206010
141
142 Function Parameters:
143 value_accuracy = 9.724285e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 9.724285e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: CH2
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
168 2 H [ -0.0000000000 0.8600000000 0.6000000000]
169 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
170 }
171 )
172 Atomic Masses:
173 12.00000 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.10887 1 2 C-H
177 STRE s2 1.10887 1 3 C-H
178 Bends:
179 BEND b1 101.71203 2 1 3 H-C-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 115
188 nshell = 34
189 nprim = 48
190 name = "cc-pVQZ"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
193 1 C -0.091247 3.603429 2.471811 0.015691 0.000168 0.000147
194 2 H 0.045623 0.951339 0.002675 0.000293 0.000070
195 3 H 0.045623 0.951339 0.002675 0.000293 0.000070
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 4
205 docc = [ 3 0 0 1 ]
206
207 The following keywords in "basis1_ch2scfccpvqzc2v.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 40.28 40.31
213 NAO: 0.20 0.20
214 calc: 40.00 40.02
215 compute gradient: 11.57 11.57
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.26 0.26
218 overlap gradient: 0.08 0.08
219 two electron gradient: 11.23 11.23
220 contribution: 10.55 10.55
221 start thread: 10.55 10.55
222 stop thread: 0.00 0.00
223 setup: 0.68 0.68
224 vector: 28.43 28.45
225 density: 0.00 0.01
226 evals: 0.05 0.03
227 extrap: 0.02 0.03
228 fock: 28.13 28.15
229 accum: 0.00 0.00
230 ao_gmat: 27.65 27.66
231 start thread: 27.65 27.64
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.04 0.04
235 setup: 0.18 0.18
236 sum: 0.00 0.00
237 symm: 0.22 0.22
238 vector: 0.02 0.02
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.00 0.00
242 fock: 0.02 0.01
243 accum: 0.00 0.00
244 ao_gmat: 0.01 0.00
245 start thread: 0.01 0.00
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.01 0.00
250 sum: 0.00 0.00
251 symm: 0.00 0.00
252 input: 0.08 0.09
253
254 End Time: Sun Jan 9 18:47:14 2005
255
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