source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h6_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 06:10:18 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 Molecule: setting point group to c2h
15
16 IntCoorGen: generated 28 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): 6 2 2 6
31 Maximum orthogonalization residual = 2.4489
32 Minimum orthogonalization residual = 0.212247
33 docc = [ 4 1 1 3 ]
34 nbasis = 16
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 6 2 2 6
40 Maximum orthogonalization residual = 2.4489
41 Minimum orthogonalization residual = 0.212247
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 116734 bytes
47 integral cache = 31881090 bytes
48 nuclear repulsion energy = 41.9842352349
49
50 4321 integrals
51 iter 1 energy = -77.9230400162 delta = 3.72055e-01
52 4301 integrals
53 iter 2 energy = -78.2881694231 delta = 1.23086e-01
54 4356 integrals
55 iter 3 energy = -78.3039033908 delta = 2.58075e-02
56 4315 integrals
57 iter 4 energy = -78.3047138850 delta = 5.88435e-03
58 4357 integrals
59 iter 5 energy = -78.3047413425 delta = 9.89229e-04
60 4419 integrals
61 iter 6 energy = -78.3047413302 delta = 1.44247e-05
62 4341 integrals
63 iter 7 energy = -78.3047413298 delta = 2.95004e-06
64
65 HOMO is 1 Bg = -0.452868
66 LUMO is 2 Au = 0.636197
67
68 total scf energy = -78.3047413298
69
70 docc = [ 4 1 1 3 ]
71 nbasis = 16
72
73 Molecular formula C2H6
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = symm3_c2h6_c2h_scfsto3gauto
78 restart_file = symm3_c2h6_c2h_scfsto3gauto.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 integral intermediate storage = 116734 bytes
92 integral cache = 31881090 bytes
93 nuclear repulsion energy = 41.9842352349
94
95 4325 integrals
96 iter 1 energy = -78.3045607129 delta = 3.68753e-01
97 4409 integrals
98 iter 2 energy = -78.3047412883 delta = 4.13869e-05
99 4348 integrals
100 iter 3 energy = -78.3047413124 delta = 2.10955e-05
101 4302 integrals
102 iter 4 energy = -78.3047413008 delta = 6.75604e-06
103 4423 integrals
104 iter 5 energy = -78.3047413276 delta = 3.80461e-06
105 4348 integrals
106 iter 6 energy = -78.3047413278 delta = 2.06979e-06
107 4350 integrals
108 iter 7 energy = -78.3047413267 delta = 8.40697e-06
109
110 HOMO is 1 Bg = -0.452868
111 LUMO is 2 Au = 0.636197
112
113 total scf energy = -78.3047413267
114
115 SCF::compute: gradient accuracy = 1.0000000e-06
116
117 Total Gradient:
118 1 C 0.0231235077 -0.0000019328 0.0000033481
119 2 C -0.0231235077 0.0000019328 -0.0000033481
120 3 H -0.0062880166 0.0125574805 0.0000001595
121 4 H -0.0062880164 -0.0062788809 -0.0108750160
122 5 H -0.0062867682 -0.0062767660 0.0108716803
123 6 H 0.0062880166 -0.0125574805 -0.0000001595
124 7 H 0.0062880164 0.0062788809 0.0108750160
125 8 H 0.0062867682 0.0062767660 -0.0108716803
126
127 Value of the MolecularEnergy: -78.3047413267
128
129
130 Gradient of the MolecularEnergy:
131 1 -0.0194440801
132 2 0.0285719793
133 3 0.0041822828
134
135 Function Parameters:
136 value_accuracy = 2.682139e-09 (1.000000e-08) (computed)
137 gradient_accuracy = 2.682139e-07 (1.000000e-06) (computed)
138 hessian_accuracy = 0.000000e+00 (1.000000e-04)
139
140 Molecular Coordinates:
141 IntMolecularCoor Parameters:
142 update_bmat = no
143 scale_bonds = 1.0000000000
144 scale_bends = 1.0000000000
145 scale_tors = 1.0000000000
146 scale_outs = 1.0000000000
147 symmetry_tolerance = 1.000000e-05
148 simple_tolerance = 1.000000e-03
149 coordinate_tolerance = 1.000000e-07
150 have_fixed_values = 0
151 max_update_steps = 100
152 max_update_disp = 0.500000
153 have_fixed_values = 0
154
155 Molecular formula: C2H6
156 molecule<Molecule>: (
157 symmetry = c2h
158 symmetry_frame = [
159 [ 0.0000000000000000 -0.9999999999999999 -0.0000000087087143]
160 [ 0.4999999021392199 -0.0000000075419683 0.8660254602843790]
161 [ -0.8660254602843790 -0.0000000043543563 0.4999999021392199]]
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 C [ -0.7649739588 -0.0000000120 0.0000000075]
165 2 C [ 0.7649739588 0.0000000120 -0.0000000075]
166 3 H [ -1.1648059741 1.0275867189 -0.0000000000]
167 4 H [ -1.1648059586 -0.5137935781 -0.8899160972]
168 5 H [ -1.1648059586 -0.5137906548 0.8899117306]
169 6 H [ 1.1648059741 -1.0275867189 -0.0000000000]
170 7 H [ 1.1648059586 0.5137935781 0.8899160972]
171 8 H [ 1.1648059586 0.5137906548 -0.8899117306]
172 }
173 )
174 Atomic Masses:
175 12.00000 12.00000 1.00783 1.00783 1.00783
176 1.00783 1.00783 1.00783
177
178 Bonds:
179 STRE s1 1.52995 1 2 C-C
180 STRE s2 1.10263 1 3 C-H
181 STRE s3 1.10263 1 4 C-H
182 STRE s4 1.10263 1 5 C-H
183 STRE s5 1.10263 2 6 C-H
184 STRE s6 1.10263 2 7 C-H
185 STRE s7 1.10263 2 8 C-H
186 Bends:
187 BEND b1 111.26091 2 1 3 C-C-H
188 BEND b2 111.26091 2 1 4 C-C-H
189 BEND b3 107.62376 3 1 4 H-C-H
190 BEND b4 111.26101 2 1 5 C-C-H
191 BEND b5 107.62369 3 1 5 H-C-H
192 BEND b6 107.62369 4 1 5 H-C-H
193 BEND b7 111.26091 1 2 6 C-C-H
194 BEND b8 111.26091 1 2 7 C-C-H
195 BEND b9 107.62376 6 2 7 H-C-H
196 BEND b10 111.26101 1 2 8 C-C-H
197 BEND b11 107.62369 6 2 8 H-C-H
198 BEND b12 107.62369 7 2 8 H-C-H
199 Torsions:
200 TORS t1 180.00000 3 1 2 6 H-C-C-H
201 TORS t2 -59.99999 4 1 2 6 H-C-C-H
202 TORS t3 60.00001 5 1 2 6 H-C-C-H
203 TORS t4 59.99999 3 1 2 7 H-C-C-H
204 TORS t5 180.00000 4 1 2 7 H-C-C-H
205 TORS t6 -60.00001 5 1 2 7 H-C-C-H
206 TORS t7 -60.00001 3 1 2 8 H-C-C-H
207 TORS t8 60.00001 4 1 2 8 H-C-C-H
208 TORS t9 -180.00000 5 1 2 8 H-C-C-H
209
210 SymmMolecularCoor Parameters:
211 change_coordinates = no
212 transform_hessian = yes
213 max_kappa2 = 10.000000
214
215 GaussianBasisSet:
216 nbasis = 16
217 nshell = 10
218 nprim = 30
219 name = "STO-3G"
220 Natural Population Analysis:
221 n atom charge ne(S) ne(P)
222 1 C -0.112564 3.077484 3.035080
223 2 C -0.112564 3.077484 3.035080
224 3 H 0.037521 0.962479
225 4 H 0.037521 0.962479
226 5 H 0.037521 0.962479
227 6 H 0.037521 0.962479
228 7 H 0.037521 0.962479
229 8 H 0.037521 0.962479
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 = 9
239 docc = [ 4 1 1 3 ]
240
241 The following keywords in "symm3_c2h6_c2h_scfsto3gauto.in" were ignored:
242 mpqc:mole:guess_wavefunction:multiplicity
243 mpqc:mole:multiplicity
244
245 CPU Wall
246mpqc: 0.63 0.64
247 NAO: 0.02 0.02
248 calc: 0.34 0.34
249 compute gradient: 0.22 0.22
250 nuc rep: 0.00 0.00
251 one electron gradient: 0.05 0.05
252 overlap gradient: 0.01 0.01
253 two electron gradient: 0.16 0.17
254 contribution: 0.07 0.08
255 start thread: 0.07 0.08
256 stop thread: 0.00 0.00
257 setup: 0.09 0.09
258 vector: 0.11 0.11
259 density: 0.00 0.00
260 evals: 0.00 0.00
261 extrap: 0.01 0.01
262 fock: 0.07 0.07
263 accum: 0.00 0.00
264 ao_gmat: 0.04 0.04
265 start thread: 0.04 0.04
266 stop thread: 0.00 0.00
267 init pmax: 0.00 0.00
268 local data: 0.00 0.00
269 setup: 0.01 0.01
270 sum: 0.00 0.00
271 symm: 0.02 0.02
272 input: 0.27 0.27
273 vector: 0.11 0.11
274 density: 0.01 0.00
275 evals: 0.00 0.00
276 extrap: 0.01 0.01
277 fock: 0.07 0.07
278 accum: 0.00 0.00
279 ao_gmat: 0.03 0.04
280 start thread: 0.03 0.04
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 0.01
285 sum: 0.00 0.00
286 symm: 0.02 0.02
287
288 End Time: Sun Apr 7 06:10:18 2002
289
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