source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescf321ppgd2h.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: 6.3 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n110
7 Start Time: Sun Jan 9 18:48:13 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/3-21PPg.kv.
18 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 2 0 0 0 0 1 1 1
26 Maximum orthogonalization residual = 1.24278
27 Minimum orthogonalization residual = 0.757218
28 docc = [ 2 0 0 0 0 1 1 1 ]
29 nbasis = 5
30
31 CLSCF::init: total charge = 0
32
33 Projecting guess wavefunction into the present basis set
34
35 SCF::compute: energy accuracy = 1.0000000e-06
36
37 integral intermediate storage = 9867 bytes
38 integral cache = 31989893 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 357 integrals
42 iter 1 energy = -126.6045249968 delta = 1.19163e+00
43 357 integrals
44 iter 2 energy = -126.6045249968 delta = 1.62158e-16
45
46 HOMO is 1 B1u = -0.543053
47
48 total scf energy = -126.6045249968
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 10
53 Using symmetric orthogonalization.
54 n(basis): 4 0 0 0 0 3 3 3
55 Maximum orthogonalization residual = 2.20708
56 Minimum orthogonalization residual = 0.15055
57 The number of electrons in the projected density = 9.92326
58
59 docc = [ 2 0 0 0 0 1 1 1 ]
60 nbasis = 13
61
62 Molecular formula Ne
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_nescf321ppgd2h
67 restart_file = basis1_nescf321ppgd2h.ckpt
68 restart = no
69 checkpoint = no
70 savestate = no
71 do_energy = yes
72 do_gradient = yes
73 optimize = no
74 write_pdb = no
75 print_mole = yes
76 print_timings = yes
77
78
79 SCF::compute: energy accuracy = 1.0000000e-08
80
81 integral intermediate storage = 10618 bytes
82 integral cache = 31987926 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 6733 integrals
86 iter 1 energy = -127.6465620435 delta = 3.49285e-01
87 6733 integrals
88 iter 2 energy = -127.8230575486 delta = 5.68524e-02
89 6733 integrals
90 iter 3 energy = -127.8493133469 delta = 1.66838e-02
91 6733 integrals
92 iter 4 energy = -127.8498611542 delta = 3.25027e-03
93 6733 integrals
94 iter 5 energy = -127.8499019408 delta = 6.93346e-04
95 6733 integrals
96 iter 6 energy = -127.8499019489 delta = 1.08908e-05
97 6733 integrals
98 iter 7 energy = -127.8499019490 delta = 1.73624e-06
99 6733 integrals
100 iter 8 energy = -127.8499019490 delta = 1.20646e-07
101
102 HOMO is 1 B3u = -0.860244
103 LUMO is 3 Ag = 0.326922
104
105 total scf energy = -127.8499019490
106
107 SCF::compute: gradient accuracy = 1.0000000e-06
108
109 Total Gradient:
110 1 Ne 0.0000000000 0.0000000000 0.0000000000
111Value of the MolecularEnergy: -127.8499019490
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0000000000
116 2 0.0000000000
117 3 0.0000000000
118
119 Function Parameters:
120 value_accuracy = 2.994706e-09 (1.000000e-08) (computed)
121 gradient_accuracy = 2.994706e-07 (1.000000e-06) (computed)
122 hessian_accuracy = 0.000000e+00 (1.000000e-04)
123
124 Molecule:
125 Molecular formula: Ne
126 molecule<Molecule>: (
127 symmetry = d2h
128 unit = "angstrom"
129 { n atoms geometry }={
130 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
131 }
132 )
133 Atomic Masses:
134 19.99244
135
136 GaussianBasisSet:
137 nbasis = 13
138 nshell = 4
139 nprim = 7
140 name = "3-21++G"
141 Natural Population Analysis:
142 n atom charge ne(S) ne(P)
143 1 Ne 0.000000 4.000000 6.000000
144
145 SCF Parameters:
146 maxiter = 40
147 density_reset_frequency = 10
148 level_shift = 0.000000
149
150 CLSCF Parameters:
151 charge = 0.0000000000
152 ndocc = 5
153 docc = [ 2 0 0 0 0 1 1 1 ]
154
155 The following keywords in "basis1_nescf321ppgd2h.in" were ignored:
156 mpqc:mole:guess_wavefunction:multiplicity
157 mpqc:mole:multiplicity
158 mpqc:mole:coor
159 mpqc:coor
160
161 CPU Wall
162mpqc: 0.14 0.15
163 NAO: 0.01 0.01
164 calc: 0.05 0.06
165 compute gradient: 0.00 0.01
166 nuc rep: 0.00 0.00
167 one electron gradient: 0.00 0.00
168 overlap gradient: 0.00 0.00
169 two electron gradient: 0.00 0.00
170 contribution: 0.00 0.00
171 start thread: 0.00 0.00
172 stop thread: 0.00 0.00
173 setup: 0.00 0.00
174 vector: 0.05 0.05
175 density: 0.00 0.00
176 evals: 0.00 0.00
177 extrap: 0.02 0.01
178 fock: 0.03 0.03
179 accum: 0.00 0.00
180 ao_gmat: 0.00 0.00
181 start thread: 0.00 0.00
182 stop thread: 0.00 0.00
183 init pmax: 0.00 0.00
184 local data: 0.00 0.00
185 setup: 0.02 0.01
186 sum: 0.00 0.00
187 symm: 0.01 0.02
188 input: 0.08 0.09
189 vector: 0.00 0.01
190 density: 0.00 0.00
191 evals: 0.00 0.00
192 extrap: 0.00 0.00
193 fock: 0.00 0.00
194 accum: 0.00 0.00
195 ao_gmat: 0.00 0.00
196 start thread: 0.00 0.00
197 stop thread: 0.00 0.00
198 init pmax: 0.00 0.00
199 local data: 0.00 0.00
200 setup: 0.00 0.00
201 sum: 0.00 0.00
202 symm: 0.00 0.00
203
204 End Time: Sun Jan 9 18:48:13 2005
205
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