source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_he_d2h_scfsto3gauto.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: 5.6 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: Sun Apr 7 06:10:22 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 Molecule: setting point group to d2h
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
17
18 CLSCF::init: total charge = 0
19
20 Starting from core Hamiltonian guess
21
22 Using symmetric orthogonalization.
23 n(SO): 1 0 0 0 0 0 0 0
24 Maximum orthogonalization residual = 1
25 Minimum orthogonalization residual = 1
26 docc = [ 1 0 0 0 0 0 0 0 ]
27 nbasis = 1
28
29 CLSCF::init: total charge = 0
30
31 Using symmetric orthogonalization.
32 n(SO): 1 0 0 0 0 0 0 0
33 Maximum orthogonalization residual = 1
34 Minimum orthogonalization residual = 1
35 Using guess wavefunction as starting vector
36
37 SCF::compute: energy accuracy = 1.0000000e-06
38
39 integral intermediate storage = 1170 bytes
40 integral cache = 31998814 bytes
41 nuclear repulsion energy = 0.0000000000
42
43 1 integrals
44 iter 1 energy = -2.8077839575 delta = 2.00000e+00
45 1 integrals
46 iter 2 energy = -2.8077839575 delta = 0.00000e+00
47
48 HOMO is 1 Ag = -0.876036
49
50 total scf energy = -2.8077839575
51
52 docc = [ 1 0 0 0 0 0 0 0 ]
53 nbasis = 1
54
55 Molecular formula He
56
57 MPQC options:
58 matrixkit = <ReplSCMatrixKit>
59 filename = symm3_he_d2h_scfsto3gauto
60 restart_file = symm3_he_d2h_scfsto3gauto.ckpt
61 restart = no
62 checkpoint = no
63 savestate = no
64 do_energy = yes
65 do_gradient = yes
66 optimize = no
67 write_pdb = no
68 print_mole = yes
69 print_timings = yes
70
71 SCF::compute: energy accuracy = 1.0000000e-08
72
73 integral intermediate storage = 1170 bytes
74 integral cache = 31998814 bytes
75 nuclear repulsion energy = 0.0000000000
76
77 1 integrals
78 iter 1 energy = -2.8077839575 delta = 2.00000e+00
79 1 integrals
80 iter 2 energy = -2.8077839575 delta = 0.00000e+00
81
82 HOMO is 1 Ag = -0.876036
83
84 total scf energy = -2.8077839575
85
86 SCF::compute: gradient accuracy = 1.0000000e-06
87
88 Total Gradient:
89 1 He 0.0000000000 0.0000000000 0.0000000000
90
91 Value of the MolecularEnergy: -2.8077839575
92
93
94 Gradient of the MolecularEnergy:
95 1 0.0000000000
96 2 0.0000000000
97 3 0.0000000000
98
99 Function Parameters:
100 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
101 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
102 hessian_accuracy = 0.000000e+00 (1.000000e-04)
103
104 Molecule:
105 Molecular formula: He
106 molecule<Molecule>: (
107 symmetry = d2h
108 unit = "angstrom"
109 { n atoms geometry }={
110 1 He [ 0.0000000000 0.0000000000 0.0000000000]
111 }
112 )
113 Atomic Masses:
114 4.00260
115
116 GaussianBasisSet:
117 nbasis = 1
118 nshell = 1
119 nprim = 3
120 name = "STO-3G"
121 Natural Population Analysis:
122 n atom charge ne(S)
123 1 He 0.000000 2.000000
124
125 SCF Parameters:
126 maxiter = 40
127 density_reset_frequency = 10
128 level_shift = 0.000000
129
130 CLSCF Parameters:
131 charge = 0.0000000000
132 ndocc = 1
133 docc = [ 1 0 0 0 0 0 0 0 ]
134
135 The following keywords in "symm3_he_d2h_scfsto3gauto.in" were ignored:
136 mpqc:mole:guess_wavefunction:multiplicity
137 mpqc:mole:multiplicity
138 mpqc:mole:coor
139 mpqc:coor
140
141 CPU Wall
142mpqc: 0.16 0.16
143 NAO: 0.01 0.00
144 calc: 0.02 0.02
145 compute gradient: 0.01 0.01
146 nuc rep: 0.00 0.00
147 one electron gradient: 0.00 0.00
148 overlap gradient: 0.00 0.00
149 two electron gradient: 0.01 0.00
150 contribution: 0.00 0.00
151 start thread: 0.00 0.00
152 stop thread: 0.00 0.00
153 setup: 0.01 0.00
154 vector: 0.00 0.01
155 density: 0.00 0.00
156 evals: 0.00 0.00
157 extrap: 0.00 0.00
158 fock: 0.00 0.01
159 accum: 0.00 0.00
160 ao_gmat: 0.00 0.00
161 start thread: 0.00 0.00
162 stop thread: 0.00 0.00
163 init pmax: 0.00 0.00
164 local data: 0.00 0.00
165 setup: 0.00 0.00
166 sum: 0.00 0.00
167 symm: 0.00 0.00
168 input: 0.13 0.14
169 vector: 0.00 0.01
170 density: 0.00 0.00
171 evals: 0.00 0.00
172 extrap: 0.00 0.00
173 fock: 0.00 0.01
174 accum: 0.00 0.00
175 ao_gmat: 0.00 0.00
176 start thread: 0.00 0.00
177 stop thread: 0.00 0.00
178 init pmax: 0.00 0.00
179 local data: 0.00 0.00
180 setup: 0.00 0.00
181 sum: 0.00 0.00
182 symm: 0.00 0.00
183
184 End Time: Sun Apr 7 06:10:23 2002
185
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