source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescfsto2gd2h.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: 5.8 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@n81
7 Start Time: Sun Jan 9 18:48:27 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-2g.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): 2 0 0 0 0 1 1 1
55 Maximum orthogonalization residual = 1.26467
56 Minimum orthogonalization residual = 0.735332
57 The number of electrons in the projected density = 9.96051
58
59 docc = [ 2 0 0 0 0 1 1 1 ]
60 nbasis = 5
61
62 Molecular formula Ne
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_nescfsto2gd2h
67 restart_file = basis1_nescfsto2gd2h.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 = 8747 bytes
82 integral cache = 31991013 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 357 integrals
86 iter 1 energy = -122.7460373832 delta = 1.19929e+00
87 357 integrals
88 iter 2 energy = -122.7460373832 delta = 1.28198e-16
89
90 HOMO is 1 B1u = -0.415070
91
92 total scf energy = -122.7460373832
93
94 SCF::compute: gradient accuracy = 1.0000000e-06
95
96 Total Gradient:
97 1 Ne 0.0000000000 0.0000000000 0.0000000000
98Value of the MolecularEnergy: -122.7460373832
99
100
101 Gradient of the MolecularEnergy:
102 1 0.0000000000
103 2 0.0000000000
104 3 0.0000000000
105
106 Function Parameters:
107 value_accuracy = 2.866584e-17 (1.000000e-08) (computed)
108 gradient_accuracy = 2.866584e-15 (1.000000e-06) (computed)
109 hessian_accuracy = 0.000000e+00 (1.000000e-04)
110
111 Molecule:
112 Molecular formula: Ne
113 molecule<Molecule>: (
114 symmetry = d2h
115 unit = "angstrom"
116 { n atoms geometry }={
117 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
118 }
119 )
120 Atomic Masses:
121 19.99244
122
123 GaussianBasisSet:
124 nbasis = 5
125 nshell = 2
126 nprim = 4
127 name = "STO-2G"
128 Natural Population Analysis:
129 n atom charge ne(S) ne(P)
130 1 Ne -0.000000 4.000000 6.000000
131
132 SCF Parameters:
133 maxiter = 40
134 density_reset_frequency = 10
135 level_shift = 0.000000
136
137 CLSCF Parameters:
138 charge = 0.0000000000
139 ndocc = 5
140 docc = [ 2 0 0 0 0 1 1 1 ]
141
142 The following keywords in "basis1_nescfsto2gd2h.in" were ignored:
143 mpqc:mole:guess_wavefunction:multiplicity
144 mpqc:mole:multiplicity
145 mpqc:mole:coor
146 mpqc:coor
147
148 CPU Wall
149mpqc: 0.07 0.09
150 NAO: 0.01 0.00
151 calc: 0.01 0.01
152 compute gradient: 0.00 0.00
153 nuc rep: 0.00 0.00
154 one electron gradient: 0.00 0.00
155 overlap gradient: 0.00 0.00
156 two electron gradient: 0.00 0.00
157 contribution: 0.00 0.00
158 start thread: 0.00 0.00
159 stop thread: 0.00 0.00
160 setup: 0.00 0.00
161 vector: 0.01 0.01
162 density: 0.01 0.00
163 evals: 0.00 0.00
164 extrap: 0.00 0.00
165 fock: 0.00 0.00
166 accum: 0.00 0.00
167 ao_gmat: 0.00 0.00
168 start thread: 0.00 0.00
169 stop thread: 0.00 0.00
170 init pmax: 0.00 0.00
171 local data: 0.00 0.00
172 setup: 0.00 0.00
173 sum: 0.00 0.00
174 symm: 0.00 0.00
175 input: 0.05 0.07
176 vector: 0.01 0.01
177 density: 0.00 0.00
178 evals: 0.00 0.00
179 extrap: 0.00 0.00
180 fock: 0.01 0.00
181 accum: 0.00 0.00
182 ao_gmat: 0.00 0.00
183 start thread: 0.00 0.00
184 stop thread: 0.00 0.00
185 init pmax: 0.00 0.00
186 local data: 0.00 0.00
187 setup: 0.00 0.00
188 sum: 0.00 0.00
189 symm: 0.00 0.00
190
191 End Time: Sun Jan 9 18:48:28 2005
192
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