source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h2_d2h_scfsto3gauto.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: 8.1 KB
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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 06:10:09 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 Molecule: setting point group to d2h
15
16 IntCoorGen: generated 8 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 6 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 4 0 1 1 0 4 1 1
31 Maximum orthogonalization residual = 2.06763
32 Minimum orthogonalization residual = 0.119299
33 docc = [ 3 0 0 0 0 2 1 1 ]
34 nbasis = 12
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 4 0 1 1 0 4 1 1
40 Maximum orthogonalization residual = 2.06763
41 Minimum orthogonalization residual = 0.119299
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 52090 bytes
47 integral cache = 31946662 bytes
48 nuclear repulsion energy = 25.2863743352
49
50 2503 integrals
51 iter 1 energy = -75.7988615343 delta = 4.66458e-01
52 2552 integrals
53 iter 2 energy = -75.8547371311 delta = 5.30434e-02
54 2501 integrals
55 iter 3 energy = -75.8562145548 delta = 1.04535e-02
56 2557 integrals
57 iter 4 energy = -75.8562439025 delta = 1.66565e-03
58 2558 integrals
59 iter 5 energy = -75.8562440029 delta = 9.23029e-05
60 2559 integrals
61 iter 6 energy = -75.8562440093 delta = 4.07013e-06
62
63 HOMO is 1 B2u = -0.363271
64 LUMO is 1 B2g = 0.410708
65
66 total scf energy = -75.8562440093
67
68 docc = [ 3 0 0 0 0 2 1 1 ]
69 nbasis = 12
70
71 Molecular formula C2H2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = symm3_c2h2_d2h_scfsto3gauto
76 restart_file = symm3_c2h2_d2h_scfsto3gauto.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 integral intermediate storage = 52090 bytes
90 integral cache = 31946662 bytes
91 nuclear repulsion energy = 25.2863743352
92
93 2503 integrals
94 iter 1 energy = -75.8562669572 delta = 4.65220e-01
95 2559 integrals
96 iter 2 energy = -75.8562440081 delta = 5.84273e-06
97 2521 integrals
98 iter 3 energy = -75.8562440087 delta = 2.61875e-06
99 2501 integrals
100 iter 4 energy = -75.8562440086 delta = 1.12982e-06
101 2559 integrals
102 iter 5 energy = -75.8562440093 delta = 5.60424e-07
103 2551 integrals
104 iter 6 energy = -75.8562440093 delta = 1.54180e-06
105
106 HOMO is 1 B2u = -0.363271
107 LUMO is 1 B2g = 0.410708
108
109 total scf energy = -75.8562440093
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Total Gradient:
114 1 C 0.0000000000 0.0000000000 -0.0012211343
115 2 C 0.0000000000 0.0000000000 0.0012211343
116 3 H 0.0000000000 0.0000000000 -0.0010488596
117 4 H 0.0000000000 0.0000000000 0.0010488596
118
119 Value of the MolecularEnergy: -75.8562440093
120
121
122 Gradient of the MolecularEnergy:
123 1 -0.0005562685
124 2 -0.0026539876
125
126 Function Parameters:
127 value_accuracy = 6.907812e-10 (1.000000e-08) (computed)
128 gradient_accuracy = 6.907812e-08 (1.000000e-06) (computed)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecular Coordinates:
132 IntMolecularCoor Parameters:
133 update_bmat = no
134 scale_bonds = 1.0000000000
135 scale_bends = 1.0000000000
136 scale_tors = 1.0000000000
137 scale_outs = 1.0000000000
138 symmetry_tolerance = 1.000000e-05
139 simple_tolerance = 1.000000e-03
140 coordinate_tolerance = 1.000000e-07
141 have_fixed_values = 0
142 max_update_steps = 100
143 max_update_disp = 0.500000
144 have_fixed_values = 0
145
146 Molecular formula: C2H2
147 molecule<Molecule>: (
148 symmetry = d2h
149 unit = "angstrom"
150 { n atoms geometry }={
151 1 C [ 0.0000000000 0.0000000000 0.5838473500]
152 2 C [ 0.0000000000 0.0000000000 -0.5838473500]
153 3 H [ 0.0000000000 0.0000000000 1.6481778250]
154 4 H [ 0.0000000000 0.0000000000 -1.6481778250]
155 }
156 )
157 Atomic Masses:
158 12.00000 12.00000 1.00783 1.00783
159
160 Bonds:
161 STRE s1 1.16769 1 2 C-C
162 STRE s2 1.06433 1 3 C-H
163 STRE s3 1.06433 2 4 C-H
164 Bends:
165 LINIP b1 0.00000 2 1 3 C-C-H
166 LINOP b2 0.00000 2 1 3 C-C-H
167 LINIP b3 0.00000 1 2 4 C-C-H
168 LINOP b4 0.00000 1 2 4 C-C-H
169 Torsions:
170 STOR st1 -0.00000 3 1 2 4 H-C-C-H
171
172 SymmMolecularCoor Parameters:
173 change_coordinates = no
174 transform_hessian = yes
175 max_kappa2 = 10.000000
176
177 GaussianBasisSet:
178 nbasis = 12
179 nshell = 6
180 nprim = 18
181 name = "STO-3G"
182 Natural Population Analysis:
183 n atom charge ne(S) ne(P)
184 1 C -0.076908 3.073895 3.003012
185 2 C -0.076908 3.073895 3.003012
186 3 H 0.076908 0.923092
187 4 H 0.076908 0.923092
188
189 SCF Parameters:
190 maxiter = 40
191 density_reset_frequency = 10
192 level_shift = 0.000000
193
194 CLSCF Parameters:
195 charge = 0.0000000000
196 ndocc = 7
197 docc = [ 3 0 0 0 0 2 1 1 ]
198
199 The following keywords in "symm3_c2h2_d2h_scfsto3gauto.in" were ignored:
200 mpqc:mole:guess_wavefunction:multiplicity
201 mpqc:mole:multiplicity
202
203 CPU Wall
204mpqc: 0.47 0.48
205 NAO: 0.01 0.01
206 calc: 0.21 0.21
207 compute gradient: 0.12 0.11
208 nuc rep: 0.00 0.00
209 one electron gradient: 0.02 0.02
210 overlap gradient: 0.01 0.01
211 two electron gradient: 0.09 0.09
212 contribution: 0.03 0.03
213 start thread: 0.03 0.03
214 stop thread: 0.00 0.00
215 setup: 0.06 0.06
216 vector: 0.09 0.09
217 density: 0.00 0.00
218 evals: 0.00 0.01
219 extrap: 0.00 0.01
220 fock: 0.07 0.05
221 accum: 0.00 0.00
222 ao_gmat: 0.03 0.02
223 start thread: 0.02 0.01
224 stop thread: 0.00 0.00
225 init pmax: 0.00 0.00
226 local data: 0.00 0.00
227 setup: 0.01 0.02
228 sum: 0.00 0.00
229 symm: 0.03 0.02
230 input: 0.24 0.25
231 vector: 0.08 0.09
232 density: 0.00 0.00
233 evals: 0.01 0.01
234 extrap: 0.01 0.01
235 fock: 0.05 0.06
236 accum: 0.00 0.00
237 ao_gmat: 0.01 0.02
238 start thread: 0.01 0.01
239 stop thread: 0.00 0.00
240 init pmax: 0.00 0.00
241 local data: 0.00 0.00
242 setup: 0.00 0.02
243 sum: 0.00 0.00
244 symm: 0.04 0.02
245
246 End Time: Sun Apr 7 06:10:09 2002
247
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