source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_arscfsto3gsd2h.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: 5.8 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n93
7 Start Time: Sun Jan 9 18:47:45 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-3gS.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): 3 0 0 0 0 2 2 2
26 Maximum orthogonalization residual = 1.42798
27 Minimum orthogonalization residual = 0.585393
28 docc = [ 3 0 0 0 0 2 2 2 ]
29 nbasis = 9
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 = 12398 bytes
38 integral cache = 31986882 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 2025 integrals
42 iter 1 energy = -521.2228808490 delta = 9.96897e-01
43 2025 integrals
44 iter 2 energy = -521.2228808490 delta = 3.54601e-16
45
46 HOMO is 2 B2u = -0.495941
47
48 total scf energy = -521.2228808490
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 18
53 Using symmetric orthogonalization.
54 n(basis): 5 1 1 1 0 2 2 2
55 Maximum orthogonalization residual = 1.42798
56 Minimum orthogonalization residual = 0.585393
57 The number of electrons in the projected density = 18
58
59 docc = [ 3 0 0 0 0 2 2 2 ]
60 nbasis = 14
61
62 Molecular formula Ar
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis2_arscfsto3gsd2h
67 restart_file = basis2_arscfsto3gsd2h.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 = 103490 bytes
82 integral cache = 31894830 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 7195 integrals
86 iter 1 energy = -521.2228808490 delta = 6.52622e-01
87 7440 integrals
88 iter 2 energy = -521.2228808490 delta = 2.00033e-16
89
90 HOMO is 2 B2u = -0.495941
91 LUMO is 1 B1g = 0.809723
92
93 total scf energy = -521.2228808490
94
95 SCF::compute: gradient accuracy = 1.0000000e-06
96
97 Total Gradient:
98 1 Ar 0.0000000000 0.0000000000 0.0000000000
99Value of the MolecularEnergy: -521.2228808490
100
101
102 Gradient of the MolecularEnergy:
103 1 0.0000000000
104 2 0.0000000000
105 3 0.0000000000
106
107 Function Parameters:
108 value_accuracy = 2.099172e-16 (1.000000e-08) (computed)
109 gradient_accuracy = 2.099172e-14 (1.000000e-06) (computed)
110 hessian_accuracy = 0.000000e+00 (1.000000e-04)
111
112 Molecule:
113 Molecular formula: Ar
114 molecule<Molecule>: (
115 symmetry = d2h
116 unit = "angstrom"
117 { n atoms geometry }={
118 1 Ar [ 0.0000000000 0.0000000000 0.0000000000]
119 }
120 )
121 Atomic Masses:
122 39.96238
123
124 GaussianBasisSet:
125 nbasis = 14
126 nshell = 4
127 nprim = 10
128 name = "STO-3G*"
129 Natural Population Analysis:
130 n atom charge ne(S) ne(P) ne(D)
131 1 Ar -0.000000 6.000000 12.000000 0.000000
132
133 SCF Parameters:
134 maxiter = 40
135 density_reset_frequency = 10
136 level_shift = 0.000000
137
138 CLSCF Parameters:
139 charge = 0.0000000000
140 ndocc = 9
141 docc = [ 3 0 0 0 0 2 2 2 ]
142
143 The following keywords in "basis2_arscfsto3gsd2h.in" were ignored:
144 mpqc:mole:guess_wavefunction:multiplicity
145 mpqc:mole:multiplicity
146 mpqc:mole:coor
147 mpqc:coor
148
149 CPU Wall
150mpqc: 0.14 0.14
151 NAO: 0.01 0.01
152 calc: 0.04 0.04
153 compute gradient: 0.02 0.02
154 nuc rep: 0.00 0.00
155 one electron gradient: 0.00 0.00
156 overlap gradient: 0.01 0.00
157 two electron gradient: 0.01 0.01
158 contribution: 0.00 0.00
159 start thread: 0.00 0.00
160 stop thread: 0.00 0.00
161 setup: 0.01 0.01
162 vector: 0.02 0.02
163 density: 0.00 0.00
164 evals: 0.00 0.00
165 extrap: 0.00 0.00
166 fock: 0.02 0.02
167 accum: 0.00 0.00
168 ao_gmat: 0.01 0.00
169 start thread: 0.01 0.00
170 stop thread: 0.00 0.00
171 init pmax: 0.00 0.00
172 local data: 0.00 0.00
173 setup: 0.01 0.00
174 sum: 0.00 0.00
175 symm: 0.00 0.01
176 input: 0.09 0.09
177 vector: 0.01 0.01
178 density: 0.00 0.00
179 evals: 0.00 0.00
180 extrap: 0.00 0.00
181 fock: 0.01 0.01
182 accum: 0.00 0.00
183 ao_gmat: 0.01 0.00
184 start thread: 0.01 0.00
185 stop thread: 0.00 0.00
186 init pmax: 0.00 0.00
187 local data: 0.00 0.00
188 setup: 0.00 0.00
189 sum: 0.00 0.00
190 symm: 0.00 0.00
191
192 End Time: Sun Jan 9 18:47:45 2005
193
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