source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2.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: 8.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 05:19:18 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 8 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 6 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 8 4
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 5 2 ]
33 nbasis = 12
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 52090 bytes
42 integral cache = 31946662 bytes
43 nuclear repulsion energy = 25.3653876497
44
45 4411 integrals
46 iter 1 energy = -75.7984057530 delta = 4.47931e-01
47 4491 integrals
48 iter 2 energy = -75.8545168491 delta = 5.31831e-02
49 4407 integrals
50 iter 3 energy = -75.8559621390 delta = 1.02579e-02
51 4501 integrals
52 iter 4 energy = -75.8559903503 delta = 1.56451e-03
53 4502 integrals
54 iter 5 energy = -75.8559904608 delta = 9.04929e-05
55 4503 integrals
56 iter 6 energy = -75.8559904689 delta = 3.78682e-06
57
58 HOMO is 2 B = -0.366169
59 LUMO is 3 B = 0.414674
60
61 total scf energy = -75.8559904689
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 14
66 Using symmetric orthogonalization.
67 n(SO): 90 80
68 Maximum orthogonalization residual = 6.44946
69 Minimum orthogonalization residual = 1.27938e-05
70 The number of electrons in the projected density = 13.9964
71
72 docc = [ 5 2 ]
73 nbasis = 170
74
75 Molecular formula C2H2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm2_c2h2scfccpvqzc2
80 restart_file = symm2_c2h2scfccpvqzc2.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 7338848 bytes
94 integral cache = 24428592 bytes
95 nuclear repulsion energy = 25.3653876497
96
97 101862521 integrals
98 iter 1 energy = -76.6772200294 delta = 2.65866e-02
99 103389290 integrals
100 iter 2 energy = -76.8458170929 delta = 1.22621e-02
101 105518071 integrals
102 iter 3 energy = -76.8534149442 delta = 1.13600e-03
103 103272067 integrals
104 iter 4 energy = -76.8543318786 delta = 3.43035e-04
105 102417092 integrals
106 iter 5 energy = -76.8544465357 delta = 1.44917e-04
107 107064580 integrals
108 iter 6 energy = -76.8544493568 delta = 2.18257e-05
109 102946466 integrals
110 iter 7 energy = -76.8544496807 delta = 8.19545e-06
111 108028176 integrals
112 iter 8 energy = -76.8544496829 delta = 6.12288e-07
113 103082094 integrals
114 iter 9 energy = -76.8544496831 delta = 2.04066e-07
115 108881168 integrals
116 iter 10 energy = -76.8544496831 delta = 3.38205e-08
117
118 HOMO is 2 B = -0.420420
119 LUMO is 6 A = 0.131409
120
121 total scf energy = -76.8544496831
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 H 0.0000000000 0.0000000000 0.0130526462
127 2 C 0.0000000000 0.0000000000 -0.0622487849
128 3 C 0.0000000000 0.0000000000 0.0622487849
129 4 H 0.0000000000 0.0000000000 -0.0130526462
130
131 Value of the MolecularEnergy: -76.8544496831
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0478395695
136 2 -0.0217342770
137
138 Function Parameters:
139 value_accuracy = 5.999822e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 5.999822e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: C2H2
159 molecule<Molecule>: (
160 symmetry = c2
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 H [ 0.0000000000 0.0000000000 1.6500000000]
164 2 C [ 0.0000000000 0.0000000000 0.5800000000]
165 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
166 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
167 }
168 )
169 Atomic Masses:
170 1.00783 12.00000 12.00000 1.00783
171
172 Bonds:
173 STRE s1 1.07000 1 2 H-C
174 STRE s2 1.16000 2 3 C-C
175 STRE s3 1.07000 3 4 C-H
176 Bends:
177 LINIP b1 0.00000 1 2 3 H-C-C
178 LINOP b2 0.00000 1 2 3 H-C-C
179 LINIP b3 0.00000 2 3 4 C-C-H
180 LINOP b4 0.00000 2 3 4 C-C-H
181 Torsions:
182 STOR st1 -0.00000 1 2 3 4 H-C-C-H
183
184 SymmMolecularCoor Parameters:
185 change_coordinates = no
186 transform_hessian = yes
187 max_kappa2 = 10.000000
188
189 GaussianBasisSet:
190 nbasis = 170
191 nshell = 48
192 nprim = 72
193 name = "cc-pVQZ"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
196 1 H 0.230654 0.767869 0.001283 0.000165 0.000029
197 2 C -0.230654 2.991112 3.227918 0.006697 0.004752 0.000175
198 3 C -0.230654 2.991112 3.227918 0.006697 0.004752 0.000175
199 4 H 0.230654 0.767869 0.001283 0.000165 0.000029
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 7
209 docc = [ 5 2 ]
210
211 The following keywords in "symm2_c2h2scfccpvqzc2.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 722.11 794.16
217 NAO: 1.01 1.05
218 calc: 720.17 791.89
219 compute gradient: 257.15 296.83
220 nuc rep: 0.00 0.00
221 one electron gradient: 2.18 2.18
222 overlap gradient: 0.53 0.53
223 two electron gradient: 254.44 294.12
224 contribution: 241.14 280.83
225 start thread: 241.12 249.55
226 stop thread: 0.00 31.27
227 setup: 13.30 13.29
228 vector: 463.01 495.05
229 density: 0.13 0.11
230 evals: 0.62 0.60
231 extrap: 0.43 0.45
232 fock: 460.63 492.57
233 accum: 0.00 0.00
234 ao_gmat: 459.07 491.01
235 start thread: 459.07 473.27
236 stop thread: 0.00 17.73
237 init pmax: 0.01 0.01
238 local data: 0.07 0.08
239 setup: 0.60 0.59
240 sum: 0.00 0.00
241 symm: 0.80 0.78
242 input: 0.91 1.10
243 vector: 0.06 0.06
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.00 0.00
247 fock: 0.05 0.04
248 accum: 0.00 0.00
249 ao_gmat: 0.02 0.02
250 start thread: 0.02 0.02
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.01 0.01
255 sum: 0.00 0.00
256 symm: 0.02 0.01
257
258 End Time: Sun Apr 7 05:32:32 2002
259
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