source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1gs.out

Candidate_v1.6.1
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: 9.9 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 14:16:06 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 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.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): 4 0 2 1
30 Maximum orthogonalization residual = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using Gram-Schmidt orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 16 2 9 6
71 WARNING: 3 basis functions discarded.
72 Maximum orthogonalization residual = 1
73 Minimum orthogonalization residual = 0.0964867
74 The number of electrons in the projected density = 9.99345
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2ozapt2v2006311ppgssc2vt1gs
84 restart_file = orthog_h2ozapt2v2006311ppgssc2vt1gs.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94 Just entered OPT2 program (opt2_v2)
95 Distribution of basis functions between nodes:
96 36
97 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
98 1 36 16 5 5 0 28 0 0
99 Memory available per node: 32000000 Bytes
100 Total memory used per node: 171084 Bytes
101 Memory required for one pass: 171084 Bytes
102 Minimum memory required: 60748 Bytes
103 Batch size: 5
104 npass = 1 rest = 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 277872 bytes
109 integral cache = 31711472 bytes
110 nuclear repulsion energy = 9.2104861547
111
112 147326 integrals
113 iter 1 energy = -75.7427383609 delta = 8.45371e-02
114 150822 integrals
115 iter 2 energy = -76.0352621803 delta = 2.69078e-02
116 150820 integrals
117 iter 3 energy = -76.0498703198 delta = 6.41265e-03
118 150822 integrals
119 iter 4 energy = -76.0520184558 delta = 2.05220e-03
120 150764 integrals
121 iter 5 energy = -76.0524787797 delta = 9.44177e-04
122 150792 integrals
123 iter 6 energy = -76.0525845083 delta = 6.60451e-04
124 150822 integrals
125 iter 7 energy = -76.0525853919 delta = 4.00333e-05
126 150734 integrals
127 iter 8 energy = -76.0525855155 delta = 1.69510e-05
128 150822 integrals
129 iter 9 energy = -76.0525855217 delta = 3.89405e-06
130 150745 integrals
131 iter 10 energy = -76.0525855218 delta = 7.61642e-07
132 150822 integrals
133 iter 11 energy = -76.0525855218 delta = 1.13287e-07
134 150801 integrals
135 iter 12 energy = -76.0525855218 delta = 7.52282e-08
136
137 HOMO is 1 B2 = -0.508519
138 LUMO is 4 A1 = 0.043806
139
140 total scf energy = -76.0525855218
141 Number of shell quartets for which AO integrals would
142 have been computed without bounds checking: 36992
143 Number of shell quartets for which AO integrals
144 were computed: 34816
145 ROHF energy [au]: -76.052585521819
146 OPT1 energy [au]: -76.292788055720
147 OPT2 second order correction [au]: -0.240202533901
148 OPT2 energy [au]: -76.292788055720
149 ZAPT2 correlation energy [au]: -0.240202533901
150 ZAPT2 energy [au]: -76.292788055720
151
152 Value of the MolecularEnergy: -76.2927880557
153
154 MBPT2:
155 Function Parameters:
156 value_accuracy = 6.193583e-07 (1.000000e-06) (computed)
157 gradient_accuracy = 0.000000e+00 (1.000000e-06)
158 hessian_accuracy = 0.000000e+00 (1.000000e-04)
159
160 Molecular Coordinates:
161 IntMolecularCoor Parameters:
162 update_bmat = no
163 scale_bonds = 1
164 scale_bends = 1
165 scale_tors = 1
166 scale_outs = 1
167 symmetry_tolerance = 1.000000e-05
168 simple_tolerance = 1.000000e-03
169 coordinate_tolerance = 1.000000e-07
170 have_fixed_values = 0
171 max_update_steps = 100
172 max_update_disp = 0.500000
173 have_fixed_values = 0
174
175 Molecular formula: H2O
176 molecule<Molecule>: (
177 symmetry = c2v
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 O [ 0.0000000000 0.0000000000 0.3700000000]
181 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
182 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
183 }
184 )
185 Atomic Masses:
186 15.99491 1.00783 1.00783
187
188 Bonds:
189 STRE s1 0.95441 1 2 O-H
190 STRE s2 0.95441 1 3 O-H
191 Bends:
192 BEND b1 109.62251 2 1 3 H-O-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 36
201 nshell = 16
202 nprim = 27
203 name = "6-311++G**"
204 Reference Wavefunction:
205 Function Parameters:
206 value_accuracy = 6.193583e-09 (1.000000e-08) (computed)
207 gradient_accuracy = 0.000000e+00 (1.000000e-06)
208 hessian_accuracy = 0.000000e+00 (1.000000e-04)
209
210 Molecule:
211 Molecular formula: H2O
212 molecule<Molecule>: (
213 symmetry = c2v
214 unit = "angstrom"
215 { n atoms geometry }={
216 1 O [ 0.0000000000 0.0000000000 0.3700000000]
217 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
218 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
219 }
220 )
221 Atomic Masses:
222 15.99491 1.00783 1.00783
223
224 GaussianBasisSet:
225 nbasis = 36
226 nshell = 16
227 nprim = 27
228 name = "6-311++G**"
229 SCF Parameters:
230 maxiter = 40
231 density_reset_frequency = 10
232 level_shift = 0.000000
233
234 CLSCF Parameters:
235 charge = 0
236 ndocc = 5
237 docc = [ 3 0 1 1 ]
238
239
240 The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt1gs.in" were ignored:
241 mpqc:mole:reference:guess_wavefunction:multiplicity
242 mpqc:mole:reference:multiplicity
243
244 CPU Wall
245mpqc: 1.68 1.72
246 calc: 1.47 1.51
247 4. quart. tr.: 0.01 0.00
248 RS loop: 1.01 1.02
249 2. quart. tr.: 0.04 0.05
250 3. quart. tr.: 0.01 0.01
251 PQ loop: 0.95 0.94
252 1. quart. tr.: 0.16 0.14
253 erep: 0.72 0.68
254 bzerofast trans_int1: 0.00 0.00
255 bzerofast trans_int2: 0.00 0.00
256 compute ecorr: 0.00 0.00
257 global sum trans_int4: 0.00 0.00
258 vector: 0.43 0.47
259 density: 0.02 0.01
260 evals: 0.01 0.01
261 extrap: 0.03 0.02
262 fock: 0.35 0.40
263 accum: 0.00 0.00
264 ao_gmat: 0.24 0.26
265 start thread: 0.24 0.25
266 stop thread: 0.00 0.01
267 init pmax: 0.00 0.00
268 local data: 0.01 0.00
269 setup: 0.04 0.06
270 sum: 0.00 0.00
271 symm: 0.06 0.07
272 input: 0.21 0.20
273 vector: 0.05 0.04
274 density: 0.01 0.00
275 evals: 0.01 0.00
276 extrap: 0.01 0.01
277 fock: 0.01 0.02
278 accum: 0.00 0.00
279 ao_gmat: 0.00 0.01
280 start thread: 0.00 0.00
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: 0.00 0.01
287
288 End Time: Sat Apr 6 14:16:08 2002
289
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