source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_mp2.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
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:51:21 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 2 1
25 Maximum orthogonalization residual = 1.9104
26 Minimum orthogonalization residual = 0.344888
27 docc = [ 3 0 1 1 ]
28 nbasis = 7
29
30 Molecular formula H2O
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = ckpt_mp2
35 restart_file = ckpt_mp2.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = yes
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46
47 Entered memgrp based MP2 routine
48 nproc = 1
49 Memory available per node: 16000000 Bytes
50 Static memory used per node: 1736 Bytes
51 Total memory used per node: 20616 Bytes
52 Memory required for one pass: 20616 Bytes
53 Minimum memory required: 8968 Bytes
54 Batch size: 5
55 npass rest nbasis nshell nfuncmax
56 1 0 7 4 4
57 nocc nvir nfzc nfzv
58 5 2 0 0
59
60 SCF::compute: energy accuracy = 1.0000000e-08
61
62 integral intermediate storage = 15938 bytes
63 integral cache = 15983614 bytes
64 nuclear repulsion energy = 9.1571164826
65
66 565 integrals
67 iter 1 energy = -74.6468200605 delta = 7.47315e-01
68 565 integrals
69 iter 2 energy = -74.9403205737 delta = 2.28186e-01
70 565 integrals
71 iter 3 energy = -74.9595588686 delta = 6.73664e-02
72 565 integrals
73 iter 4 energy = -74.9606496992 delta = 1.99313e-02
74 565 integrals
75 iter 5 energy = -74.9607021278 delta = 4.63824e-03
76 565 integrals
77 iter 6 energy = -74.9607024807 delta = 3.51696e-04
78 565 integrals
79 iter 7 energy = -74.9607024819 delta = 2.28520e-05
80 565 integrals
81 iter 8 energy = -74.9607024819 delta = 1.57221e-07
82
83 HOMO is 1 B2 = -0.386942
84 LUMO is 4 A1 = 0.592900
85
86 total scf energy = -74.9607024819
87
88 Memory used for integral intermediates: 57422 Bytes
89 Memory used for integral storage: 15921962 Bytes
90 Size of global distributed array: 9800 Bytes
91 Beginning pass 1
92 Begin loop over shells (erep, 1.+2. q.t.)
93 working on shell pair ( 0 0), 0.000% complete (0 of 10)
94 working on shell pair ( 1 0), 10.000% complete (1 of 10)
95 working on shell pair ( 1 1), 20.000% complete (2 of 10)
96 working on shell pair ( 2 0), 30.000% complete (3 of 10)
97 working on shell pair ( 2 1), 40.000% complete (4 of 10)
98 working on shell pair ( 2 2), 50.000% complete (5 of 10)
99 working on shell pair ( 3 0), 60.000% complete (6 of 10)
100 working on shell pair ( 3 1), 70.000% complete (7 of 10)
101 working on shell pair ( 3 2), 80.000% complete (8 of 10)
102 working on shell pair ( 3 3), 90.000% complete (9 of 10)
103 End of loop over shells
104 Begin third q.t.
105 End of third q.t.
106 Begin fourth q.t.
107 End of fourth q.t.
108 Begin third and fourth q.b.t.
109 working on shell pair ( 0 0), 0.000% complete (0 of 10)
110 working on shell pair ( 1 0), 10.000% complete (1 of 10)
111 working on shell pair ( 1 1), 20.000% complete (2 of 10)
112 working on shell pair ( 2 0), 30.000% complete (3 of 10)
113 working on shell pair ( 2 1), 40.000% complete (4 of 10)
114 working on shell pair ( 2 2), 50.000% complete (5 of 10)
115 working on shell pair ( 3 0), 60.000% complete (6 of 10)
116 working on shell pair ( 3 1), 70.000% complete (7 of 10)
117 working on shell pair ( 3 2), 80.000% complete (8 of 10)
118 working on shell pair ( 3 3), 90.000% complete (9 of 10)
119 End of third and fourth q.b.t.
120 Done with pass 1
121
122 Largest first order coefficients (unique):
123 1 -0.05481866 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
124 2 -0.03186323 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
125 3 -0.03140095 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
126 4 -0.03056878 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
127 5 -0.02802046 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
128 6 -0.02720709 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
129 7 0.02397865 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
130 8 0.02153057 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
131 9 -0.01973867 1 B2 1 B2 -> 4 A1 4 A1 (+-+-)
132 10 -0.01868584 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
133
134 RHF energy [au]: -74.960702481928
135 MP2 correlation energy [au]: -0.035043444533
136 MP2 energy [au]: -74.995745926461
137
138 D1(MP2) = 0.00619445
139 S2 matrix 1-norm = 0.00705024
140 S2 matrix inf-norm = 0.00612560
141 S2 diagnostic = 0.00213415
142
143 Largest S2 values (unique determinants):
144 1 -0.00612560 3 A1 -> 4 A1
145 2 -0.00267857 1 B1 -> 2 B1
146 3 0.00092097 2 A1 -> 4 A1
147 4 -0.00000367 1 A1 -> 4 A1
148 5 0.00000000 3 A1 -> 2 B1
149 6 0.00000000 2 A1 -> 2 B1
150 7 -0.00000000 1 B1 -> 4 A1
151 8 0.00000000 1 A1 -> 2 B1
152 9 0.00000000 1 B2 -> 4 A1
153 10 0.00000000 1 B2 -> 2 B1
154
155 D2(MP1) = 0.07895280
156
157 CPHF: iter = 1 rms(P) = 0.0008615939 eps = 0.0000000100
158 CPHF: iter = 2 rms(P) = 0.0000462272 eps = 0.0000000100
159 CPHF: iter = 3 rms(P) = 0.0000001907 eps = 0.0000000100
160 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
161
162 Total MP2 gradient [au]:
163 1 O 0.0000000000 -0.0000000000 -0.1043510778
164 2 H -0.0273216655 -0.0000000000 0.0521755389
165 3 H 0.0273216655 0.0000000000 0.0521755389
166Value of the MolecularEnergy: -74.9957459265
167
168
169 Gradient of the MolecularEnergy:
170 1 0.0000000000
171 2 -0.0000000000
172 3 -0.1043510778
173 4 -0.0273216655
174 5 -0.0000000000
175 6 0.0521755389
176 7 0.0273216655
177 8 0.0000000000
178 9 0.0521755389
179
180 MBPT2:
181 Function Parameters:
182 value_accuracy = 1.868197e-07 (1.000000e-06) (computed)
183 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
184 hessian_accuracy = 0.000000e+00 (1.000000e-04)
185
186 Molecule:
187 Molecular formula: H2O
188 molecule<Molecule>: (
189 symmetry = c2v
190 unit = "angstrom"
191 { n atoms geometry }={
192 1 O [ 0.0000000000 0.0000000000 0.3693729400]
193 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
194 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
195 }
196 )
197 Atomic Masses:
198 15.99491 1.00783 1.00783
199
200 GaussianBasisSet:
201 nbasis = 7
202 nshell = 4
203 nprim = 12
204 name = "STO-3G"
205 Reference Wavefunction:
206 Function Parameters:
207 value_accuracy = 1.868197e-09 (1.000000e-08) (computed)
208 gradient_accuracy = 0.000000e+00 (1.000000e-06)
209 hessian_accuracy = 0.000000e+00 (1.000000e-04)
210
211 Molecule:
212 Molecular formula: H2O
213 molecule<Molecule>: (
214 symmetry = c2v
215 unit = "angstrom"
216 { n atoms geometry }={
217 1 O [ 0.0000000000 0.0000000000 0.3693729400]
218 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
219 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
220 }
221 )
222 Atomic Masses:
223 15.99491 1.00783 1.00783
224
225 GaussianBasisSet:
226 nbasis = 7
227 nshell = 4
228 nprim = 12
229 name = "STO-3G"
230 SCF Parameters:
231 maxiter = 40
232 density_reset_frequency = 10
233 level_shift = 0.000000
234
235 CLSCF Parameters:
236 charge = 0.0000000000
237 ndocc = 5
238 docc = [ 3 0 1 1 ]
239
240
241 CPU Wall
242mpqc: 0.12 0.10
243 calc: 0.06 0.06
244 mp2-mem: 0.06 0.06
245 Laj: 0.00 0.00
246 make_gmat for Laj: 0.00 0.00
247 gmat: 0.00 0.00
248 Pab and Wab: 0.00 0.00
249 Pkj and Wkj: 0.00 0.00
250 make_gmat for Wkj: 0.00 0.00
251 gmat: 0.00 0.00
252 cphf: 0.01 0.01
253 gmat: 0.00 0.00
254 hcore contrib.: 0.01 0.00
255 mp2 passes: 0.01 0.01
256 1. q.b.t.: 0.00 0.00
257 2. q.b.t.: 0.00 0.00
258 3. q.t.: 0.00 0.00
259 3.qbt+4.qbt+non-sep contrib.: 0.01 0.00
260 4. q.t.: 0.00 0.00
261 Pab and Wab: 0.00 0.00
262 Pkj and Wkj: 0.00 0.00
263 Waj and Laj: 0.00 0.00
264 compute ecorr: 0.00 0.00
265 divide (ia|jb)'s: 0.00 0.00
266 erep+1.qt+2.qt: 0.00 0.00
267 overlap contrib.: 0.00 0.00
268 sep 2PDM contrib.: 0.00 0.00
269 vector: 0.02 0.02
270 density: 0.01 0.00
271 evals: 0.00 0.00
272 extrap: 0.01 0.01
273 fock: 0.00 0.01
274 accum: 0.00 0.00
275 ao_gmat: 0.00 0.00
276 start thread: 0.00 0.00
277 stop thread: 0.00 0.00
278 init pmax: 0.00 0.00
279 local data: 0.00 0.00
280 setup: 0.00 0.00
281 sum: 0.00 0.00
282 symm: 0.00 0.00
283 input: 0.05 0.04
284
285 End Time: Sun Jan 9 18:51:21 2005
286
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