source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2v.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: 8.6 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 05:05:49 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-pvdz.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 0 2 2
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 5 0 1 1 ]
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 1 B1 = -0.366169
59 LUMO is 2 B2 = 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): 20 2 8 8
68 Maximum orthogonalization residual = 3.85264
69 Minimum orthogonalization residual = 0.000692297
70 The number of electrons in the projected density = 13.9781
71
72 docc = [ 5 0 1 1 ]
73 nbasis = 38
74
75 Molecular formula C2H2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm2_c2h2scfccpvdzc2v
80 restart_file = symm2_c2h2scfccpvdzc2v.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 = 357952 bytes
94 integral cache = 31630192 bytes
95 nuclear repulsion energy = 25.3653876497
96
97 303303 integrals
98 iter 1 energy = -76.7049985366 delta = 1.23879e-01
99 308673 integrals
100 iter 2 energy = -76.8158220673 delta = 1.87018e-02
101 307818 integrals
102 iter 3 energy = -76.8226525680 delta = 4.37599e-03
103 308752 integrals
104 iter 4 energy = -76.8234168154 delta = 1.67606e-03
105 306756 integrals
106 iter 5 energy = -76.8234869066 delta = 4.46697e-04
107 304763 integrals
108 iter 6 energy = -76.8234920252 delta = 1.67611e-04
109 308824 integrals
110 iter 7 energy = -76.8234920741 delta = 1.95011e-05
111 308905 integrals
112 iter 8 energy = -76.8234920742 delta = 6.81807e-07
113 306386 integrals
114 iter 9 energy = -76.8234920742 delta = 9.70336e-08
115 308905 integrals
116 iter 10 energy = -76.8234920742 delta = 1.43423e-08
117
118 HOMO is 1 B2 = -0.416339
119 LUMO is 6 A1 = 0.193597
120
121 total scf energy = -76.8234920742
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 H 0.0000000000 0.0000000000 0.0055143817
127 2 C 0.0000000000 0.0000000000 -0.0906283512
128 3 C 0.0000000000 0.0000000000 0.0906283512
129 4 H 0.0000000000 0.0000000000 -0.0055143817
130
131 Value of the MolecularEnergy: -76.8234920742
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0656990467
136 2 -0.0546702832
137
138 Function Parameters:
139 value_accuracy = 1.731463e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 1.731463e-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 = c2v
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 = 38
191 nshell = 16
192 nprim = 38
193 name = "cc-pVDZ"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P) ne(D)
196 1 H 0.232037 0.765972 0.001991
197 2 C -0.232037 2.999005 3.226093 0.006940
198 3 C -0.232037 2.999005 3.226093 0.006940
199 4 H 0.232037 0.765972 0.001991
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 0 1 1 ]
210
211 The following keywords in "symm2_c2h2scfccpvdzc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 3.01 3.33
217 NAO: 0.05 0.05
218 calc: 2.71 2.98
219 compute gradient: 1.59 1.81
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.09 0.09
222 overlap gradient: 0.02 0.03
223 two electron gradient: 1.48 1.70
224 contribution: 1.02 1.23
225 start thread: 1.02 1.07
226 stop thread: 0.00 0.16
227 setup: 0.46 0.47
228 vector: 1.10 1.17
229 density: 0.01 0.00
230 evals: 0.00 0.01
231 extrap: 0.01 0.02
232 fock: 0.98 1.03
233 accum: 0.00 0.00
234 ao_gmat: 0.80 0.89
235 start thread: 0.80 0.85
236 stop thread: 0.00 0.04
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.08 0.06
240 sum: 0.00 0.00
241 symm: 0.09 0.07
242 input: 0.25 0.30
243 vector: 0.06 0.07
244 density: 0.00 0.00
245 evals: 0.02 0.00
246 extrap: 0.00 0.01
247 fock: 0.03 0.05
248 accum: 0.00 0.00
249 ao_gmat: 0.01 0.02
250 start thread: 0.01 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: 0.01 0.01
257
258 End Time: Sun Apr 7 05:05:52 2002
259
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