source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gd2h.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: 23.6 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: Sat Apr 6 14:21:30 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 116 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 42 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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): 6 6 6 6 6 6 6 6
30 Maximum orthogonalization residual = 3.1974
31 Minimum orthogonalization residual = 0.16589
32 docc = [ 5 3 3 3 2 4 4 4 ]
33 nbasis = 48
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 6 6 6 6 6 6 6 6
39 Maximum orthogonalization residual = 3.1974
40 Minimum orthogonalization residual = 0.16589
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 597256 bytes
46 integral cache = 31383928 bytes
47 nuclear repulsion energy = 370.7642087535
48
49 83810 integrals
50 iter 1 energy = -302.6043980693 delta = 2.39220e-01
51 92888 integrals
52 iter 2 energy = -303.7280142656 delta = 5.59941e-02
53 86010 integrals
54 iter 3 energy = -303.7785855147 delta = 1.67118e-02
55 95995 integrals
56 iter 4 energy = -303.7806021779 delta = 4.56279e-03
57 97562 integrals
58 iter 5 energy = -303.7806138020 delta = 3.57151e-04
59 84388 integrals
60 iter 6 energy = -303.7806158485 delta = 4.13909e-05
61 98525 integrals
62 iter 7 energy = -303.7806141568 delta = 4.64418e-06
63
64 HOMO is 3 B1g = -0.341422
65 LUMO is 5 B1u = 0.482080
66
67 total scf energy = -303.7806141568
68
69 docc = [ 5 3 3 3 2 4 4 4 ]
70 nbasis = 48
71
72 Molecular formula C8H8
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = symm1_cubmp284sto3gd2h
77 restart_file = symm1_cubmp284sto3gd2h.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 Entered memgrp based MP2 routine
89 nproc = 1
90 Memory available per node: 32000000 Bytes
91 Static memory used per node: 48784 Bytes
92 Total memory used per node: 10629776 Bytes
93 Memory required for one pass: 10629776 Bytes
94 Minimum memory required: 583184 Bytes
95 Batch size: 20
96 npass rest nbasis nshell nfuncmax
97 1 0 48 24 4
98 nocc nvir nfzc nfzv
99 28 20 8 4
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 integral intermediate storage = 597256 bytes
104 integral cache = 31383928 bytes
105 nuclear repulsion energy = 370.7642087535
106
107 84082 integrals
108 iter 1 energy = -303.7848973614 delta = 2.47116e-01
109 96644 integrals
110 iter 2 energy = -303.7804452139 delta = 1.27117e-03
111 91324 integrals
112 iter 3 energy = -303.7805649286 delta = 5.66598e-04
113 88227 integrals
114 iter 4 energy = -303.7805957185 delta = 2.46115e-04
115 97660 integrals
116 iter 5 energy = -303.7806026926 delta = 1.22732e-04
117 89629 integrals
118 iter 6 energy = -303.7806062872 delta = 5.65752e-05
119 93899 integrals
120 iter 7 energy = -303.7806144387 delta = 2.82690e-04
121 98792 integrals
122 iter 8 energy = -303.7806141568 delta = 8.25389e-07
123 87917 integrals
124 iter 9 energy = -303.7806141581 delta = 2.25772e-07
125 98973 integrals
126 iter 10 energy = -303.7806141568 delta = 2.60860e-08
127
128 HOMO is 3 B1g = -0.341422
129 LUMO is 5 B2u = 0.482080
130
131 total scf energy = -303.7806141568
132 NOTE: There are degenerate orbitals within an irrep. This will make
133 some diagnostics, such as the largest amplitude, nonunique.
134 NOTE: There are degenerate orbitals within an irrep. This will make
135 some diagnostics, such as the largest amplitude, nonunique.
136
137 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au
138
139
140 Memory used for integral intermediates: 1246184 Bytes
141 Memory used for integral storage: 10110804 Bytes
142 Size of global distributed array: 10321920 Bytes
143 Beginning pass 1
144 Begin loop over shells (erep, 1.+2. q.t.)
145 working on shell pair ( 0 0), 0.7% complete
146 working on shell pair ( 7 2), 10.7% complete
147 working on shell pair ( 10 5), 20.7% complete
148 working on shell pair ( 12 12), 30.7% complete
149 working on shell pair ( 15 0), 40.7% complete
150 working on shell pair ( 16 14), 50.7% complete
151 working on shell pair ( 18 9), 60.7% complete
152 working on shell pair ( 20 0), 70.7% complete
153 working on shell pair ( 21 9), 80.7% complete
154 working on shell pair ( 22 17), 90.7% complete
155 End of loop over shells
156 Begin third q.t.
157 End of third q.t.
158 Begin fourth q.t.
159 End of fourth q.t.
160 Begin third and fourth q.b.t.
161 working on shell pair ( 0 0), 0.7% complete
162 working on shell pair ( 7 2), 10.7% complete
163 working on shell pair ( 10 5), 20.7% complete
164 working on shell pair ( 12 12), 30.7% complete
165 working on shell pair ( 15 0), 40.7% complete
166 working on shell pair ( 16 14), 50.7% complete
167 working on shell pair ( 18 9), 60.7% complete
168 working on shell pair ( 20 0), 70.7% complete
169 working on shell pair ( 21 9), 80.7% complete
170 working on shell pair ( 22 17), 90.7% complete
171 End of third and fourth q.b.t.
172 Done with pass 1
173
174 Largest first order coefficients (unique):
175 1 -0.02149673 5 Ag 5 Ag -> 5 B1u 5 B1u (+-+-)
176 2 -0.01970292 4 B1u 4 B1u -> 4 Au 4 Au (+-+-)
177 3 -0.01831618 4 B1u 4 Ag -> 4 Au 4 B1g (+-+-)
178 4 -0.01813646 4 B1u 4 B1u -> 4 B1g 4 B1g (+-+-)
179 5 -0.01813646 4 B3u 4 B3u -> 4 B3g 4 B3g (+-+-)
180 6 -0.01813646 4 B2u 4 B2u -> 4 B2g 4 B2g (+-+-)
181 7 -0.01746917 4 Ag 4 Ag -> 4 B1g 4 B1g (+-+-)
182 8 -0.01741695 4 Ag 4 Ag -> 5 B2u 5 B2u (+-+-)
183 9 -0.01705286 4 Ag 4 Ag -> 5 B3u 5 B3u (+-+-)
184 10 -0.01659902 4 B2u 4 B2u -> 5 Au 5 Au (+-+-)
185
186 RHF energy [au]: -303.780614156843
187 MP2 correlation energy [au]: -0.288087024617
188 MP2 energy [au]: -304.068701181460
189
190 D1(MP2) = 0.00662558
191 S2 matrix 1-norm = 0.00568460
192 S2 matrix inf-norm = 0.00914195
193 S2 diagnostic = 0.00196912
194
195 Largest S2 values (unique determinants):
196 1 -0.00530442 3 B1u -> 5 B1u
197 2 0.00530442 3 B3u -> 5 B3u
198 3 -0.00530442 3 B2u -> 5 B2u
199 4 0.00383754 3 B1u -> 6 B1u
200 5 0.00383754 3 B2u -> 6 B2u
201 6 -0.00383754 3 B3u -> 6 B3u
202 7 -0.00227846 2 B1g -> 5 B1g
203 8 0.00227846 2 B3g -> 5 B3g
204 9 0.00227846 2 B2g -> 5 B2g
205 10 0.00211178 2 Au -> 3 Au
206
207 D2(MP1) = 0.10126052
208
209 CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100
210 CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100
211 CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100
212 CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100
213 CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100
214 CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100
215
216 Total MP2 gradient [au]:
217 1 H -0.0002215422 -0.0002215422 -0.0002215422
218 2 H 0.0002215422 0.0002215422 -0.0002215422
219 3 H -0.0002215422 0.0002215422 0.0002215422
220 4 H 0.0002215422 -0.0002215422 0.0002215422
221 5 H 0.0002215422 0.0002215422 0.0002215422
222 6 H -0.0002215422 -0.0002215422 0.0002215422
223 7 H 0.0002215422 -0.0002215422 -0.0002215422
224 8 H -0.0002215422 0.0002215422 -0.0002215422
225 9 C -0.0257514300 -0.0257514300 -0.0257514300
226 10 C 0.0257514300 0.0257514300 -0.0257514300
227 11 C -0.0257514300 0.0257514300 0.0257514300
228 12 C 0.0257514300 -0.0257514300 0.0257514300
229 13 C 0.0257514300 0.0257514300 0.0257514300
230 14 C -0.0257514300 -0.0257514300 0.0257514300
231 15 C 0.0257514300 -0.0257514300 -0.0257514300
232 16 C -0.0257514300 0.0257514300 -0.0257514300
233
234 Value of the MolecularEnergy: -304.0687011815
235
236
237 Gradient of the MolecularEnergy:
238 1 0.0628530844
239 2 -0.0643879737
240
241 MBPT2:
242 Function Parameters:
243 value_accuracy = 2.346844e-07 (1.000000e-06) (computed)
244 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
245 hessian_accuracy = 0.000000e+00 (1.000000e-04)
246
247 Molecular Coordinates:
248 IntMolecularCoor Parameters:
249 update_bmat = no
250 scale_bonds = 1.0000000000
251 scale_bends = 1.0000000000
252 scale_tors = 1.0000000000
253 scale_outs = 1.0000000000
254 symmetry_tolerance = 1.000000e-05
255 simple_tolerance = 1.000000e-03
256 coordinate_tolerance = 1.000000e-07
257 have_fixed_values = 0
258 max_update_steps = 100
259 max_update_disp = 0.500000
260 have_fixed_values = 0
261
262 Molecular formula: C8H8
263 molecule<Molecule>: (
264 symmetry = d2h
265 unit = "angstrom"
266 { n atoms geometry }={
267 1 H [ 1.4040000000 1.4040000000 1.4040000000]
268 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
269 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
270 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
271 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
272 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
273 7 H [ -1.4040000000 1.4040000000 1.4040000000]
274 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
275 9 C [ 0.7760000000 0.7760000000 0.7760000000]
276 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
277 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
278 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
279 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
280 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
281 15 C [ -0.7760000000 0.7760000000 0.7760000000]
282 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
283 }
284 )
285 Atomic Masses:
286 1.00783 1.00783 1.00783 1.00783 1.00783
287 1.00783 1.00783 1.00783 12.00000 12.00000
288 12.00000 12.00000 12.00000 12.00000 12.00000
289 12.00000
290
291 Bonds:
292 STRE s1 1.08773 1 9 H-C
293 STRE s2 1.08773 2 10 H-C
294 STRE s3 1.08773 3 11 H-C
295 STRE s4 1.08773 4 12 H-C
296 STRE s5 1.08773 5 13 H-C
297 STRE s6 1.55200 10 13 C-C
298 STRE s7 1.55200 11 13 C-C
299 STRE s8 1.55200 12 13 C-C
300 STRE s9 1.08773 6 14 H-C
301 STRE s10 1.55200 9 14 C-C
302 STRE s11 1.55200 11 14 C-C
303 STRE s12 1.55200 12 14 C-C
304 STRE s13 1.08773 7 15 H-C
305 STRE s14 1.55200 9 15 C-C
306 STRE s15 1.55200 10 15 C-C
307 STRE s16 1.55200 12 15 C-C
308 STRE s17 1.08773 8 16 H-C
309 STRE s18 1.55200 9 16 C-C
310 STRE s19 1.55200 10 16 C-C
311 STRE s20 1.55200 11 16 C-C
312 Bends:
313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
323 BEND b11 125.26439 6 14 11 H-C-C
324 BEND b12 90.00000 9 14 11 C-C-C
325 BEND b13 125.26439 8 16 11 H-C-C
326 BEND b14 90.00000 9 16 11 C-C-C
327 BEND b15 90.00000 10 16 11 C-C-C
328 BEND b16 125.26439 5 13 12 H-C-C
329 BEND b17 90.00000 10 13 12 C-C-C
330 BEND b18 90.00000 11 13 12 C-C-C
331 BEND b19 125.26439 6 14 12 H-C-C
332 BEND b20 90.00000 9 14 12 C-C-C
333 BEND b21 90.00000 11 14 12 C-C-C
334 BEND b22 125.26439 7 15 12 H-C-C
335 BEND b23 90.00000 9 15 12 C-C-C
336 BEND b24 90.00000 10 15 12 C-C-C
337 BEND b25 125.26439 2 10 13 H-C-C
338 BEND b26 125.26439 3 11 13 H-C-C
339 BEND b27 125.26439 4 12 13 H-C-C
340 BEND b28 125.26439 1 9 14 H-C-C
341 BEND b29 125.26439 3 11 14 H-C-C
342 BEND b30 90.00000 13 11 14 C-C-C
343 BEND b31 125.26439 4 12 14 H-C-C
344 BEND b32 90.00000 13 12 14 C-C-C
345 BEND b33 125.26439 1 9 15 H-C-C
346 BEND b34 90.00000 14 9 15 C-C-C
347 BEND b35 125.26439 2 10 15 H-C-C
348 BEND b36 90.00000 13 10 15 C-C-C
349 BEND b37 125.26439 4 12 15 H-C-C
350 BEND b38 90.00000 13 12 15 C-C-C
351 BEND b39 90.00000 14 12 15 C-C-C
352 BEND b40 125.26439 1 9 16 H-C-C
353 BEND b41 90.00000 14 9 16 C-C-C
354 BEND b42 90.00000 15 9 16 C-C-C
355 BEND b43 125.26439 2 10 16 H-C-C
356 BEND b44 90.00000 13 10 16 C-C-C
357 BEND b45 90.00000 15 10 16 C-C-C
358 BEND b46 125.26439 3 11 16 H-C-C
359 BEND b47 90.00000 13 11 16 C-C-C
360 BEND b48 90.00000 14 11 16 C-C-C
361 Torsions:
362 TORS t1 90.00000 15 10 13 11 C-C-C-C
363 TORS t2 -0.00000 16 10 13 11 C-C-C-C
364 TORS t3 0.00000 15 10 13 12 C-C-C-C
365 TORS t4 -90.00000 16 10 13 12 C-C-C-C
366 TORS t5 -90.00000 14 11 13 10 C-C-C-C
367 TORS t6 -0.00000 16 11 13 10 C-C-C-C
368 TORS t7 -0.00000 14 11 13 12 C-C-C-C
369 TORS t8 90.00000 16 11 13 12 C-C-C-C
370 TORS t9 90.00000 14 12 13 10 C-C-C-C
371 TORS t10 -0.00000 15 12 13 10 C-C-C-C
372 TORS t11 -0.00000 14 12 13 11 C-C-C-C
373 TORS t12 -90.00000 15 12 13 11 C-C-C-C
374 TORS t13 -90.00000 15 9 14 11 C-C-C-C
375 TORS t14 -0.00000 16 9 14 11 C-C-C-C
376 TORS t15 -0.00000 15 9 14 12 C-C-C-C
377 TORS t16 90.00000 16 9 14 12 C-C-C-C
378 TORS t17 90.00000 13 11 14 9 C-C-C-C
379 TORS t18 0.00000 16 11 14 9 C-C-C-C
380 TORS t19 -0.00000 13 11 14 12 C-C-C-C
381 TORS t20 -90.00000 16 11 14 12 C-C-C-C
382 TORS t21 -90.00000 13 12 14 9 C-C-C-C
383 TORS t22 -0.00000 15 12 14 9 C-C-C-C
384 TORS t23 -0.00000 13 12 14 11 C-C-C-C
385 TORS t24 90.00000 15 12 14 11 C-C-C-C
386 TORS t25 90.00000 14 9 15 10 C-C-C-C
387 TORS t26 -0.00000 16 9 15 10 C-C-C-C
388 TORS t27 -0.00000 14 9 15 12 C-C-C-C
389 TORS t28 -90.00000 16 9 15 12 C-C-C-C
390 TORS t29 -90.00000 13 10 15 9 C-C-C-C
391 TORS t30 -0.00000 16 10 15 9 C-C-C-C
392 TORS t31 -0.00000 13 10 15 12 C-C-C-C
393 TORS t32 90.00000 16 10 15 12 C-C-C-C
394 TORS t33 90.00000 13 12 15 9 C-C-C-C
395 TORS t34 -0.00000 14 12 15 9 C-C-C-C
396 TORS t35 0.00000 13 12 15 10 C-C-C-C
397 TORS t36 -90.00000 14 12 15 10 C-C-C-C
398 TORS t37 -90.00000 14 9 16 10 C-C-C-C
399 TORS t38 -0.00000 15 9 16 10 C-C-C-C
400 TORS t39 0.00000 14 9 16 11 C-C-C-C
401 TORS t40 90.00000 15 9 16 11 C-C-C-C
402 TORS t41 90.00000 13 10 16 9 C-C-C-C
403 TORS t42 -0.00000 15 10 16 9 C-C-C-C
404 TORS t43 -0.00000 13 10 16 11 C-C-C-C
405 TORS t44 -90.00000 15 10 16 11 C-C-C-C
406 TORS t45 -90.00000 13 11 16 9 C-C-C-C
407 TORS t46 -0.00000 14 11 16 9 C-C-C-C
408 TORS t47 -0.00000 13 11 16 10 C-C-C-C
409 TORS t48 90.00000 14 11 16 10 C-C-C-C
410
411 SymmMolecularCoor Parameters:
412 change_coordinates = no
413 transform_hessian = yes
414 max_kappa2 = 10.000000
415
416 GaussianBasisSet:
417 nbasis = 48
418 nshell = 24
419 nprim = 72
420 name = "STO-3G"
421 Reference Wavefunction:
422 Function Parameters:
423 value_accuracy = 2.346844e-09 (1.000000e-08) (computed)
424 gradient_accuracy = 0.000000e+00 (1.000000e-06)
425 hessian_accuracy = 0.000000e+00 (1.000000e-04)
426
427 Molecule:
428 Molecular formula: C8H8
429 molecule<Molecule>: (
430 symmetry = d2h
431 unit = "angstrom"
432 { n atoms geometry }={
433 1 H [ 1.4040000000 1.4040000000 1.4040000000]
434 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
435 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
436 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
437 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
438 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
439 7 H [ -1.4040000000 1.4040000000 1.4040000000]
440 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
441 9 C [ 0.7760000000 0.7760000000 0.7760000000]
442 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
443 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
444 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
445 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
446 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
447 15 C [ -0.7760000000 0.7760000000 0.7760000000]
448 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
449 }
450 )
451 Atomic Masses:
452 1.00783 1.00783 1.00783 1.00783 1.00783
453 1.00783 1.00783 1.00783 12.00000 12.00000
454 12.00000 12.00000 12.00000 12.00000 12.00000
455 12.00000
456
457 GaussianBasisSet:
458 nbasis = 48
459 nshell = 24
460 nprim = 72
461 name = "STO-3G"
462 SCF Parameters:
463 maxiter = 40
464 density_reset_frequency = 10
465 level_shift = 0.000000
466
467 CLSCF Parameters:
468 charge = 0.0000000000
469 ndocc = 28
470 docc = [ 5 3 3 3 2 4 4 4 ]
471
472
473 The following keywords in "symm1_cubmp284sto3gd2h.in" were ignored:
474 mpqc:mole:reference:guess_wavefunction:multiplicity
475 mpqc:mole:reference:multiplicity
476
477 CPU Wall
478mpqc: 37.42 49.43
479 calc: 36.22 48.19
480 mp2-mem: 36.22 48.19
481 Laj: 0.48 0.47
482 make_gmat for Laj: 0.42 0.41
483 gmat: 0.42 0.41
484 Pab and Wab: 0.00 0.00
485 Pkj and Wkj: 0.42 0.41
486 make_gmat for Wkj: 0.37 0.36
487 gmat: 0.37 0.36
488 cphf: 2.03 2.03
489 gmat: 2.02 2.00
490 hcore contrib.: 0.68 0.68
491 mp2 passes: 21.13 26.75
492 1. q.b.t.: 0.08 0.07
493 2. q.b.t.: 0.15 0.15
494 3. q.t.: 0.43 0.43
495 3.qbt+4.qbt+non-sep contrib.: 12.95 17.67
496 4. q.t.: 0.29 0.29
497 Pab and Wab: 0.09 0.09
498 Pkj and Wkj: 0.16 0.16
499 Waj and Laj: 0.13 0.13
500 compute ecorr: 0.01 0.02
501 divide (ia|jb)'s: 0.01 0.01
502 erep+1.qt+2.qt: 6.80 7.70
503 overlap contrib.: 0.08 0.08
504 sep 2PDM contrib.: 9.54 15.88
505 vector: 0.94 0.97
506 density: 0.00 0.01
507 evals: 0.03 0.01
508 extrap: 0.01 0.02
509 fock: 0.74 0.77
510 accum: 0.00 0.00
511 ao_gmat: 0.58 0.61
512 start thread: 0.58 0.57
513 stop thread: 0.00 0.05
514 init pmax: 0.01 0.00
515 local data: 0.00 0.01
516 setup: 0.06 0.06
517 sum: 0.00 0.00
518 symm: 0.07 0.08
519 input: 1.17 1.21
520 vector: 0.77 0.80
521 density: 0.00 0.00
522 evals: 0.00 0.01
523 extrap: 0.03 0.02
524 fock: 0.62 0.65
525 accum: 0.00 0.00
526 ao_gmat: 0.51 0.54
527 start thread: 0.51 0.51
528 stop thread: 0.00 0.03
529 init pmax: 0.00 0.00
530 local data: 0.01 0.00
531 setup: 0.05 0.04
532 sum: 0.00 0.00
533 symm: 0.05 0.06
534
535 End Time: Sat Apr 6 14:22:19 2002
536
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