source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescf631gssd2h.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: 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@n116
7 Start Time: Sun Jan 9 18:47:03 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/6-31gSS.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): 6 1 1 1 0 2 2 2
55 Maximum orthogonalization residual = 3.06719
56 Minimum orthogonalization residual = 0.00343069
57 The number of electrons in the projected density = 9.91666
58
59 docc = [ 2 0 0 0 0 1 1 1 ]
60 nbasis = 15
61
62 Molecular formula Ne
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_nescf631gssd2h
67 restart_file = basis1_nescf631gssd2h.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 = 104666 bytes
82 integral cache = 31893414 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 12447 integrals
86 iter 1 energy = -128.2164400964 delta = 3.22913e-01
87 12447 integrals
88 iter 2 energy = -128.4326240172 delta = 1.47990e-01
89 12447 integrals
90 iter 3 energy = -128.4665447246 delta = 2.97944e-02
91 12447 integrals
92 iter 4 energy = -128.4743157994 delta = 1.06633e-02
93 12447 integrals
94 iter 5 energy = -128.4744064225 delta = 9.95605e-04
95 12447 integrals
96 iter 6 energy = -128.4744065196 delta = 5.06260e-05
97 12447 integrals
98 iter 7 energy = -128.4744065197 delta = 1.22678e-06
99
100 HOMO is 1 B3u = -0.830228
101 LUMO is 2 B2u = 1.756242
102
103 total scf energy = -128.4744065197
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 Ne 0.0000000000 0.0000000000 0.0000000000
109Value of the MolecularEnergy: -128.4744065197
110
111
112 Gradient of the MolecularEnergy:
113 1 0.0000000000
114 2 0.0000000000
115 3 0.0000000000
116
117 Function Parameters:
118 value_accuracy = 3.626719e-09 (1.000000e-08) (computed)
119 gradient_accuracy = 3.626719e-07 (1.000000e-06) (computed)
120 hessian_accuracy = 0.000000e+00 (1.000000e-04)
121
122 Molecule:
123 Molecular formula: Ne
124 molecule<Molecule>: (
125 symmetry = d2h
126 unit = "angstrom"
127 { n atoms geometry }={
128 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
129 }
130 )
131 Atomic Masses:
132 19.99244
133
134 GaussianBasisSet:
135 nbasis = 15
136 nshell = 4
137 nprim = 11
138 name = "6-31G**"
139 Natural Population Analysis:
140 n atom charge ne(S) ne(P) ne(D)
141 1 Ne -0.000000 4.000000 6.000000 0.000000
142
143 SCF Parameters:
144 maxiter = 40
145 density_reset_frequency = 10
146 level_shift = 0.000000
147
148 CLSCF Parameters:
149 charge = 0.0000000000
150 ndocc = 5
151 docc = [ 2 0 0 0 0 1 1 1 ]
152
153 The following keywords in "basis1_nescf631gssd2h.in" were ignored:
154 mpqc:mole:guess_wavefunction:multiplicity
155 mpqc:mole:multiplicity
156 mpqc:mole:coor
157 mpqc:coor
158
159 CPU Wall
160mpqc: 0.16 0.18
161 NAO: 0.01 0.01
162 calc: 0.07 0.07
163 compute gradient: 0.02 0.02
164 nuc rep: 0.00 0.00
165 one electron gradient: 0.00 0.00
166 overlap gradient: 0.01 0.00
167 two electron gradient: 0.01 0.01
168 contribution: 0.00 0.00
169 start thread: 0.00 0.00
170 stop thread: 0.00 0.00
171 setup: 0.01 0.01
172 vector: 0.05 0.06
173 density: 0.00 0.00
174 evals: 0.00 0.00
175 extrap: 0.02 0.01
176 fock: 0.03 0.04
177 accum: 0.00 0.00
178 ao_gmat: 0.00 0.01
179 start thread: 0.00 0.01
180 stop thread: 0.00 0.00
181 init pmax: 0.00 0.00
182 local data: 0.00 0.00
183 setup: 0.01 0.01
184 sum: 0.00 0.00
185 symm: 0.02 0.02
186 input: 0.08 0.10
187 vector: 0.01 0.01
188 density: 0.00 0.00
189 evals: 0.00 0.00
190 extrap: 0.00 0.00
191 fock: 0.01 0.00
192 accum: 0.00 0.00
193 ao_gmat: 0.00 0.00
194 start thread: 0.00 0.00
195 stop thread: 0.00 0.00
196 init pmax: 0.00 0.00
197 local data: 0.00 0.00
198 setup: 0.01 0.00
199 sum: 0.00 0.00
200 symm: 0.00 0.00
201
202 End Time: Sun Jan 9 18:47:03 2005
203
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