source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_az_c2_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: 10.4 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 06:10:07 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 c2
15
16 IntCoorGen: generated 25 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 18 coordinates
20 found 9 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): 11 9
31 Maximum orthogonalization residual = 2.39135
32 Minimum orthogonalization residual = 0.215104
33 docc = [ 7 5 ]
34 nbasis = 20
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 11 9
40 Maximum orthogonalization residual = 2.39135
41 Minimum orthogonalization residual = 0.215104
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 137940 bytes
47 integral cache = 31858700 bytes
48 nuclear repulsion energy = 74.8320505232
49
50 13835 integrals
51 iter 1 energy = -130.8664561343 delta = 3.67508e-01
52 14080 integrals
53 iter 2 energy = -131.2149843980 delta = 8.13983e-02
54 13783 integrals
55 iter 3 energy = -131.2306041769 delta = 2.08743e-02
56 14153 integrals
57 iter 4 energy = -131.2314601109 delta = 5.38036e-03
58 13723 integrals
59 iter 5 energy = -131.2315284661 delta = 1.30511e-03
60 14320 integrals
61 iter 6 energy = -131.2315290763 delta = 1.45464e-04
62 13879 integrals
63 iter 7 energy = -131.2315292010 delta = 6.05494e-05
64 13700 integrals
65 iter 8 energy = -131.2315292251 delta = 2.71673e-05
66 14355 integrals
67 iter 9 energy = -131.2315292281 delta = 1.15154e-05
68
69 HOMO is 7 A = -0.190839
70 LUMO is 6 B = 0.232205
71
72 total scf energy = -131.2315292281
73
74 docc = [ 7 5 ]
75 nbasis = 20
76
77 Molecular formula C2H5N
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = symm3_az_c2_scfsto3gauto
82 restart_file = symm3_az_c2_scfsto3gauto.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 137940 bytes
96 integral cache = 31858700 bytes
97 nuclear repulsion energy = 74.8320505232
98
99 13893 integrals
100 iter 1 energy = -131.2313967887 delta = 3.71637e-01
101 14327 integrals
102 iter 2 energy = -131.2315289585 delta = 9.39433e-05
103 13945 integrals
104 iter 3 energy = -131.2315291280 delta = 4.25392e-05
105 13802 integrals
106 iter 4 energy = -131.2315291984 delta = 1.73268e-05
107 14361 integrals
108 iter 5 energy = -131.2315292081 delta = 8.14081e-06
109 14042 integrals
110 iter 6 energy = -131.2315292166 delta = 6.25808e-06
111 14107 integrals
112 iter 7 energy = -131.2315292274 delta = 2.00300e-05
113 14365 integrals
114 iter 8 energy = -131.2315292281 delta = 5.57721e-08
115 13753 integrals
116 iter 9 energy = -131.2315292281 delta = 1.24403e-08
117
118 HOMO is 7 A = -0.190839
119 LUMO is 6 B = 0.232206
120
121 total scf energy = -131.2315292281
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 N 0.0000000000 0.0000000000 0.0144201828
127 2 H 0.0000000000 -0.0000000000 0.0346238818
128 3 C 0.0062879897 -0.0019624149 -0.0160206198
129 4 C -0.0062879897 0.0019624149 -0.0160206198
130 5 H -0.0021560002 -0.0045985707 -0.0000584084
131 6 H 0.0021560002 0.0045985707 -0.0000584084
132 7 H -0.0059831181 0.0020757926 -0.0084430041
133 8 H 0.0059831181 -0.0020757926 -0.0084430041
134
135 Value of the MolecularEnergy: -131.2315292281
136
137
138 Gradient of the MolecularEnergy:
139 1 0.0073383802
140 2 -0.0008256752
141 3 0.0016211500
142 4 -0.0096626033
143 5 -0.0171344711
144 6 -0.0346716231
145 7 -0.0356326711
146 8 0.0025816051
147 9 0.0206331310
148
149 Function Parameters:
150 value_accuracy = 7.171925e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 7.171925e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
169 Molecular formula: C2H5N
170 molecule<Molecule>: (
171 symmetry = c2
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 N [ 0.0000000000 0.0000000000 -0.5587672612]
175 2 H [ 0.0000000000 0.0000000000 -1.5597334485]
176 3 C [ -0.1305239413 -1.0256877124 0.2904157197]
177 4 C [ 0.1305239413 1.0256877124 0.2904157197]
178 5 H [ 0.9573953321 1.7135654218 0.2160957212]
179 6 H [ -0.9573953321 -1.7135654218 0.2160957212]
180 7 H [ 0.6519242803 -1.2285756006 0.9876948032]
181 8 H [ -0.6519242803 1.2285756006 0.9876948032]
182 }
183 )
184 Atomic Masses:
185 14.00307 1.00783 12.00000 12.00000 1.00783
186 1.00783 1.00783 1.00783
187
188 Bonds:
189 STRE s1 1.00097 1 2 N-H
190 STRE s2 1.33798 1 3 N-C
191 STRE s3 1.33798 1 4 N-C
192 STRE s4 1.07815 4 5 C-H
193 STRE s5 1.07815 3 6 C-H
194 STRE s6 1.06751 3 7 C-H
195 STRE s7 1.06751 4 8 C-H
196 Bends:
197 BEND b1 129.39600 2 1 3 H-N-C
198 BEND b2 129.39600 2 1 4 H-N-C
199 BEND b3 101.20799 3 1 4 C-N-C
200 BEND b4 121.34338 1 4 5 N-C-H
201 BEND b5 121.34338 1 3 6 N-C-H
202 BEND b6 119.25857 1 3 7 N-C-H
203 BEND b7 119.07144 6 3 7 H-C-H
204 BEND b8 119.25857 1 4 8 N-C-H
205 BEND b9 119.07144 5 4 8 H-C-H
206 Torsions:
207 TORS t1 127.20357 4 1 3 6 C-N-C-H
208 TORS t2 -59.42067 4 1 3 7 C-N-C-H
209 TORS t3 127.20357 3 1 4 5 C-N-C-H
210 TORS t4 -59.42067 3 1 4 8 C-N-C-H
211 Out of Plane:
212 OUT o1 0.00000 2 1 3 4 H-N-C-C
213 OUT o2 5.65411 6 3 1 7 H-C-N-H
214 OUT o3 -5.77605 7 3 1 6 H-C-N-H
215 OUT o4 5.65411 5 4 1 8 H-C-N-H
216 OUT o5 -5.77605 8 4 1 5 H-C-N-H
217
218 SymmMolecularCoor Parameters:
219 change_coordinates = no
220 transform_hessian = yes
221 max_kappa2 = 10.000000
222
223 GaussianBasisSet:
224 nbasis = 20
225 nshell = 11
226 nprim = 33
227 name = "STO-3G"
228 Natural Population Analysis:
229 n atom charge ne(S) ne(P)
230 1 N -0.242242 3.286263 3.955979
231 2 H 0.195712 0.804288
232 3 C -0.003168 3.041703 2.961465
233 4 C -0.003168 3.041703 2.961465
234 5 H 0.007059 0.992941
235 6 H 0.007059 0.992941
236 7 H 0.019374 0.980626
237 8 H 0.019374 0.980626
238
239 SCF Parameters:
240 maxiter = 40
241 density_reset_frequency = 10
242 level_shift = 0.000000
243
244 CLSCF Parameters:
245 charge = 0.0000000000
246 ndocc = 12
247 docc = [ 7 5 ]
248
249 The following keywords in "symm3_az_c2_scfsto3gauto.in" were ignored:
250 mpqc:mole:guess_wavefunction:multiplicity
251 mpqc:mole:multiplicity
252
253 CPU Wall
254mpqc: 0.92 1.08
255 NAO: 0.02 0.02
256 calc: 0.56 0.66
257 compute gradient: 0.39 0.48
258 nuc rep: 0.00 0.00
259 one electron gradient: 0.07 0.07
260 overlap gradient: 0.01 0.01
261 two electron gradient: 0.31 0.39
262 contribution: 0.18 0.25
263 start thread: 0.18 0.22
264 stop thread: 0.00 0.03
265 setup: 0.13 0.14
266 vector: 0.16 0.18
267 density: 0.01 0.00
268 evals: 0.01 0.01
269 extrap: 0.02 0.01
270 fock: 0.08 0.13
271 accum: 0.00 0.00
272 ao_gmat: 0.07 0.10
273 start thread: 0.07 0.09
274 stop thread: 0.00 0.00
275 init pmax: 0.00 0.00
276 local data: 0.00 0.00
277 setup: 0.00 0.01
278 sum: 0.00 0.00
279 symm: 0.01 0.02
280 input: 0.34 0.39
281 vector: 0.16 0.17
282 density: 0.00 0.00
283 evals: 0.00 0.01
284 extrap: 0.01 0.01
285 fock: 0.12 0.13
286 accum: 0.00 0.00
287 ao_gmat: 0.08 0.09
288 start thread: 0.08 0.08
289 stop thread: 0.00 0.01
290 init pmax: 0.00 0.00
291 local data: 0.00 0.00
292 setup: 0.02 0.01
293 sum: 0.00 0.00
294 symm: 0.02 0.02
295
296 End Time: Sun Apr 7 06:10:08 2002
297
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