source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h4f2_c2h_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: 10.3 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 06:10:16 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 c2h
15
16 IntCoorGen: generated 20 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 18 coordinates
20 found 3 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): 9 3 3 9
31 Maximum orthogonalization residual = 2.38271
32 Minimum orthogonalization residual = 0.182119
33 docc = [ 7 2 2 6 ]
34 nbasis = 24
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 9 3 3 9
40 Maximum orthogonalization residual = 2.38271
41 Minimum orthogonalization residual = 0.182119
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 161164 bytes
47 integral cache = 31834036 bytes
48 nuclear repulsion energy = 141.0849384703
49
50 18024 integrals
51 iter 1 energy = -272.1039483720 delta = 4.14681e-01
52 17253 integrals
53 iter 2 energy = -272.8747898023 delta = 1.07109e-01
54 19514 integrals
55 iter 3 energy = -272.9157535585 delta = 3.24386e-02
56 17406 integrals
57 iter 4 energy = -272.9167334688 delta = 4.39702e-03
58 20354 integrals
59 iter 5 energy = -272.9167743301 delta = 7.54681e-04
60 17417 integrals
61 iter 6 energy = -272.9167755269 delta = 1.15592e-04
62 21190 integrals
63 iter 7 energy = -272.9167751373 delta = 2.08670e-05
64 17362 integrals
65 iter 8 energy = -272.9167751271 delta = 2.77306e-06
66
67 HOMO is 7 Ag = -0.333738
68 LUMO is 7 Bu = 0.608771
69
70 total scf energy = -272.9167751271
71
72 docc = [ 7 2 2 6 ]
73 nbasis = 24
74
75 Molecular formula C2H4F2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm3_c2h4f2_c2h_scfsto3gauto
80 restart_file = symm3_c2h4f2_c2h_scfsto3gauto.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 = 161164 bytes
94 integral cache = 31834036 bytes
95 nuclear repulsion energy = 141.0849384703
96
97 18062 integrals
98 iter 1 energy = -272.9163623758 delta = 4.30361e-01
99 20928 integrals
100 iter 2 energy = -272.9167746989 delta = 8.94809e-05
101 18565 integrals
102 iter 3 energy = -272.9167748919 delta = 3.98566e-05
103 18056 integrals
104 iter 4 energy = -272.9167749212 delta = 1.74279e-05
105 17591 integrals
106 iter 5 energy = -272.9167749931 delta = 9.38936e-06
107 21318 integrals
108 iter 6 energy = -272.9167751182 delta = 4.24139e-06
109 19585 integrals
110 iter 7 energy = -272.9167751365 delta = 1.87695e-05
111 21478 integrals
112 iter 8 energy = -272.9167751368 delta = 3.70054e-08
113 18307 integrals
114 iter 9 energy = -272.9167751368 delta = 1.44529e-08
115 18325 integrals
116 iter 10 energy = -272.9167751368 delta = 1.61009e-08
117
118 HOMO is 7 Ag = -0.333738
119 LUMO is 7 Bu = 0.608771
120
121 total scf energy = -272.9167751368
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 C -0.1455647922 -0.2530792464 0.4383462250
127 2 C 0.1455647922 0.2530792464 -0.4383462250
128 3 H -0.0137459192 -0.0231878158 0.0266747439
129 4 H -0.0137459193 -0.0115070906 0.0334186119
130 5 F 0.2354040523 0.3108009751 -0.5383232163
131 6 H 0.0137459192 0.0231878158 -0.0266747439
132 7 H 0.0137459193 0.0115070906 -0.0334186119
133 8 F -0.2354040523 -0.3108009751 0.5383232163
134
135 Value of the MolecularEnergy: -272.9167751368
136
137
138 Gradient of the MolecularEnergy:
139 1 0.1515841757
140 2 -0.5511325622
141 3 -0.0711757814
142
143 Function Parameters:
144 value_accuracy = 1.361324e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 1.361324e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecular Coordinates:
149 IntMolecularCoor Parameters:
150 update_bmat = no
151 scale_bonds = 1.0000000000
152 scale_bends = 1.0000000000
153 scale_tors = 1.0000000000
154 scale_outs = 1.0000000000
155 symmetry_tolerance = 1.000000e-05
156 simple_tolerance = 1.000000e-03
157 coordinate_tolerance = 1.000000e-07
158 have_fixed_values = 0
159 max_update_steps = 100
160 max_update_disp = 0.500000
161 have_fixed_values = 0
162
163 Molecular formula: C2H4F2
164 molecule<Molecule>: (
165 symmetry = c2h
166 symmetry_frame = [
167 [ 0.0000000000000000 -0.9999999999999999 -0.0000000087087142]
168 [ 0.4999999021392199 -0.0000000075419683 0.8660254602843790]
169 [ -0.8660254602843790 -0.0000000043543563 0.4999999021392199]]
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 C [ -0.7649739588 -0.0000000058 -0.0000000033]
173 2 C [ 0.7649739588 0.0000000058 0.0000000033]
174 3 H [ -1.1648059741 1.0275867189 -0.0000000000]
175 4 H [ -1.1648059586 -0.5137935781 -0.8899160972]
176 5 F [ -1.1648059586 -0.5137906548 0.8899117306]
177 6 H [ 1.1648059741 -1.0275867189 -0.0000000000]
178 7 H [ 1.1648059586 0.5137935781 0.8899160972]
179 8 F [ 1.1648059586 0.5137906548 -0.8899117306]
180 }
181 )
182 Atomic Masses:
183 12.00000 12.00000 1.00783 1.00783 18.99840
184 1.00783 1.00783 18.99840
185
186 Bonds:
187 STRE s1 1.52995 1 2 C-C
188 STRE s2 1.10263 1 3 C-H
189 STRE s3 1.10263 1 4 C-H
190 STRE s4 1.10263 1 5 C-F
191 STRE s5 1.10263 2 6 C-H
192 STRE s6 1.10263 2 7 C-H
193 STRE s7 1.10263 2 8 C-F
194 Bends:
195 BEND b1 111.26092 2 1 3 C-C-H
196 BEND b2 111.26092 2 1 4 C-C-H
197 BEND b3 107.62376 3 1 4 H-C-H
198 BEND b4 111.26101 2 1 5 C-C-F
199 BEND b5 107.62369 3 1 5 H-C-F
200 BEND b6 107.62369 4 1 5 H-C-F
201 BEND b7 111.26092 1 2 6 C-C-H
202 BEND b8 111.26092 1 2 7 C-C-H
203 BEND b9 107.62376 6 2 7 H-C-H
204 BEND b10 111.26101 1 2 8 C-C-F
205 BEND b11 107.62369 6 2 8 H-C-F
206 BEND b12 107.62369 7 2 8 H-C-F
207 Torsions:
208 TORS t1 180.00000 5 1 2 8 F-C-C-F
209
210 SymmMolecularCoor Parameters:
211 change_coordinates = no
212 transform_hessian = yes
213 max_kappa2 = 10.000000
214
215 GaussianBasisSet:
216 nbasis = 24
217 nshell = 12
218 nprim = 36
219 name = "STO-3G"
220 Natural Population Analysis:
221 n atom charge ne(S) ne(P)
222 1 C 0.158386 3.019405 2.822209
223 2 C 0.158386 3.019405 2.822209
224 3 H 0.000544 0.999456
225 4 H 0.000544 0.999456
226 5 F -0.159473 3.785101 5.374372
227 6 H 0.000544 0.999456
228 7 H 0.000544 0.999456
229 8 F -0.159473 3.785101 5.374372
230
231 SCF Parameters:
232 maxiter = 40
233 density_reset_frequency = 10
234 level_shift = 0.000000
235
236 CLSCF Parameters:
237 charge = 0.0000000000
238 ndocc = 17
239 docc = [ 7 2 2 6 ]
240
241 The following keywords in "symm3_c2h4f2_c2h_scfsto3gauto.in" were ignored:
242 mpqc:mole:guess_wavefunction:multiplicity
243 mpqc:mole:multiplicity
244
245 CPU Wall
246mpqc: 1.26 1.31
247 NAO: 0.03 0.02
248 calc: 0.83 0.89
249 compute gradient: 0.61 0.63
250 nuc rep: 0.00 0.00
251 one electron gradient: 0.10 0.10
252 overlap gradient: 0.02 0.02
253 two electron gradient: 0.49 0.51
254 contribution: 0.29 0.31
255 start thread: 0.29 0.30
256 stop thread: 0.00 0.00
257 setup: 0.20 0.21
258 vector: 0.21 0.26
259 density: 0.01 0.00
260 evals: 0.03 0.01
261 extrap: 0.01 0.01
262 fock: 0.12 0.18
263 accum: 0.00 0.00
264 ao_gmat: 0.07 0.12
265 start thread: 0.07 0.12
266 stop thread: 0.00 0.00
267 init pmax: 0.00 0.00
268 local data: 0.00 0.00
269 setup: 0.00 0.02
270 sum: 0.00 0.00
271 symm: 0.05 0.03
272 input: 0.40 0.39
273 vector: 0.21 0.21
274 density: 0.01 0.00
275 evals: 0.01 0.01
276 extrap: 0.00 0.01
277 fock: 0.15 0.16
278 accum: 0.00 0.00
279 ao_gmat: 0.10 0.11
280 start thread: 0.10 0.11
281 stop thread: 0.00 0.00
282 init pmax: 0.00 0.00
283 local data: 0.00 0.00
284 setup: 0.01 0.02
285 sum: 0.00 0.00
286 symm: 0.03 0.02
287
288 End Time: Sun Apr 7 06:10:18 2002
289
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