source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hescf6311ppgssd2h.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: 6.1 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@n98
7 Start Time: Sun Jan 9 18:47:38 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/6-311PPgSS.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): 1 0 0 0 0 0 0 0
26 Maximum orthogonalization residual = 1
27 Minimum orthogonalization residual = 1
28 docc = [ 1 0 0 0 0 0 0 0 ]
29 nbasis = 1
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 = 585 bytes
38 integral cache = 31999399 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 1 integrals
42 iter 1 energy = -2.8077839575 delta = 2.00000e+00
43 1 integrals
44 iter 2 energy = -2.8077839575 delta = 0.00000e+00
45
46 HOMO is 1 Ag = -0.876036
47
48 total scf energy = -2.8077839575
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 2
53 Using symmetric orthogonalization.
54 n(basis): 3 0 0 0 0 1 1 1
55 Maximum orthogonalization residual = 2.19085
56 Minimum orthogonalization residual = 0.135706
57 The number of electrons in the projected density = 1.99905
58
59 docc = [ 1 0 0 0 0 0 0 0 ]
60 nbasis = 6
61
62 Molecular formula He
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_hescf6311ppgssd2h
67 restart_file = basis1_hescf6311ppgssd2h.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 = 6858 bytes
82 integral cache = 31992806 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 183 integrals
86 iter 1 energy = -2.8457545724 delta = 1.87541e-01
87 183 integrals
88 iter 2 energy = -2.8596102994 delta = 4.54383e-02
89 183 integrals
90 iter 3 energy = -2.8598948639 delta = 7.57479e-03
91 183 integrals
92 iter 4 energy = -2.8598954241 delta = 3.39359e-04
93 183 integrals
94 iter 5 energy = -2.8598954246 delta = 9.76015e-06
95
96 HOMO is 1 Ag = -0.916871
97 LUMO is 2 Ag = 0.829434
98
99 total scf energy = -2.8598954246
100
101 SCF::compute: gradient accuracy = 1.0000000e-06
102
103 Total Gradient:
104 1 He 0.0000000000 0.0000000000 0.0000000000
105Value of the MolecularEnergy: -2.8598954246
106
107
108 Gradient of the MolecularEnergy:
109 1 0.0000000000
110 2 0.0000000000
111 3 0.0000000000
112
113 Function Parameters:
114 value_accuracy = 5.807468e-09 (1.000000e-08) (computed)
115 gradient_accuracy = 5.807468e-07 (1.000000e-06) (computed)
116 hessian_accuracy = 0.000000e+00 (1.000000e-04)
117
118 Molecule:
119 Molecular formula: He
120 molecule<Molecule>: (
121 symmetry = d2h
122 unit = "angstrom"
123 { n atoms geometry }={
124 1 He [ 0.0000000000 0.0000000000 0.0000000000]
125 }
126 )
127 Atomic Masses:
128 4.00260
129
130 GaussianBasisSet:
131 nbasis = 6
132 nshell = 4
133 nprim = 6
134 name = "6-311++G**"
135 Natural Population Analysis:
136 n atom charge ne(S) ne(P)
137 1 He 0.000000 2.000000 0.000000
138
139 SCF Parameters:
140 maxiter = 40
141 density_reset_frequency = 10
142 level_shift = 0.000000
143
144 CLSCF Parameters:
145 charge = 0.0000000000
146 ndocc = 1
147 docc = [ 1 0 0 0 0 0 0 0 ]
148
149 The following keywords in "basis1_hescf6311ppgssd2h.in" were ignored:
150 mpqc:mole:guess_wavefunction:multiplicity
151 mpqc:mole:multiplicity
152 mpqc:mole:coor
153 mpqc:coor
154
155 CPU Wall
156mpqc: 0.08 0.11
157 NAO: 0.01 0.01
158 calc: 0.02 0.03
159 compute gradient: 0.00 0.00
160 nuc rep: 0.00 0.00
161 one electron gradient: 0.00 0.00
162 overlap gradient: 0.00 0.00
163 two electron gradient: 0.00 0.00
164 contribution: 0.00 0.00
165 start thread: 0.00 0.00
166 stop thread: 0.00 0.00
167 setup: 0.00 0.00
168 vector: 0.02 0.02
169 density: 0.00 0.00
170 evals: 0.00 0.00
171 extrap: 0.00 0.00
172 fock: 0.02 0.01
173 accum: 0.00 0.00
174 ao_gmat: 0.00 0.00
175 start thread: 0.00 0.00
176 stop thread: 0.00 0.00
177 init pmax: 0.00 0.00
178 local data: 0.00 0.00
179 setup: 0.01 0.01
180 sum: 0.00 0.00
181 symm: 0.01 0.01
182 input: 0.05 0.08
183 vector: 0.01 0.00
184 density: 0.01 0.00
185 evals: 0.00 0.00
186 extrap: 0.00 0.00
187 fock: 0.00 0.00
188 accum: 0.00 0.00
189 ao_gmat: 0.00 0.00
190 start thread: 0.00 0.00
191 stop thread: 0.00 0.00
192 init pmax: 0.00 0.00
193 local data: 0.00 0.00
194 setup: 0.00 0.00
195 sum: 0.00 0.00
196 symm: 0.00 0.00
197
198 End Time: Sun Jan 9 18:47:38 2005
199
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