source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_arscfaugccpvdzd2h.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: 6.5 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@n113
7 Start Time: Sun Jan 9 18:48:39 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/aug-cc-pvdz.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): 9 2 2 2 0 4 4 4
55 Maximum orthogonalization residual = 2.21889
56 Minimum orthogonalization residual = 0.0494084
57 The number of electrons in the projected density = 17.9495
58
59 docc = [ 3 0 0 0 0 2 2 2 ]
60 nbasis = 27
61
62 Molecular formula Ar
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis2_arscfaugccpvdzd2h
67 restart_file = basis2_arscfaugccpvdzd2h.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 = 217764 bytes
82 integral cache = 31776188 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 65911 integrals
86 iter 1 energy = -526.6117400785 delta = 2.67313e-01
87 63760 integrals
88 iter 2 energy = -526.7945169040 delta = 5.00228e-02
89 65911 integrals
90 iter 3 energy = -526.8006324837 delta = 1.27204e-02
91 66046 integrals
92 iter 4 energy = -526.8009590605 delta = 1.73550e-03
93 66046 integrals
94 iter 5 energy = -526.8009723510 delta = 5.14652e-04
95 66046 integrals
96 iter 6 energy = -526.8009724012 delta = 2.24754e-05
97 66046 integrals
98 iter 7 energy = -526.8009724025 delta = 5.05856e-06
99 66046 integrals
100 iter 8 energy = -526.8009724025 delta = 1.29751e-07
101 66046 integrals
102 iter 9 energy = -526.8009724025 delta = 1.57234e-08
103
104 HOMO is 2 B3u = -0.592267
105 LUMO is 3 B3u = 0.149798
106
107 total scf energy = -526.8009724025
108
109 SCF::compute: gradient accuracy = 1.0000000e-06
110
111 Total Gradient:
112 1 Ar 0.0000000000 0.0000000000 0.0000000000
113Value of the MolecularEnergy: -526.8009724025
114
115
116 Gradient of the MolecularEnergy:
117 1 0.0000000000
118 2 0.0000000000
119 3 0.0000000000
120
121 Function Parameters:
122 value_accuracy = 2.557208e-10 (1.000000e-08) (computed)
123 gradient_accuracy = 2.557208e-08 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecule:
127 Molecular formula: Ar
128 molecule<Molecule>: (
129 symmetry = d2h
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 Ar [ 0.0000000000 0.0000000000 0.0000000000]
133 }
134 )
135 Atomic Masses:
136 39.96238
137
138 GaussianBasisSet:
139 nbasis = 27
140 nshell = 8
141 nprim = 24
142 name = "aug-cc-pVDZ"
143 Natural Population Analysis:
144 n atom charge ne(S) ne(P) ne(D)
145 1 Ar 0.000000 6.000000 12.000000 0.000000
146
147 SCF Parameters:
148 maxiter = 40
149 density_reset_frequency = 10
150 level_shift = 0.000000
151
152 CLSCF Parameters:
153 charge = 0.0000000000
154 ndocc = 9
155 docc = [ 3 0 0 0 0 2 2 2 ]
156
157 The following keywords in "basis2_arscfaugccpvdzd2h.in" were ignored:
158 mpqc:mole:guess_wavefunction:multiplicity
159 mpqc:mole:multiplicity
160 mpqc:mole:coor
161 mpqc:coor
162
163 CPU Wall
164mpqc: 1.79 1.81
165 NAO: 0.02 0.02
166 calc: 1.67 1.67
167 compute gradient: 0.46 0.46
168 nuc rep: 0.00 0.00
169 one electron gradient: 0.00 0.01
170 overlap gradient: 0.01 0.01
171 two electron gradient: 0.45 0.45
172 contribution: 0.00 0.00
173 start thread: 0.00 0.00
174 stop thread: 0.00 0.00
175 setup: 0.45 0.45
176 vector: 1.21 1.21
177 density: 0.01 0.00
178 evals: 0.01 0.01
179 extrap: 0.00 0.01
180 fock: 1.12 1.12
181 accum: 0.00 0.00
182 ao_gmat: 1.01 1.03
183 start thread: 1.01 1.03
184 stop thread: 0.00 0.00
185 init pmax: 0.00 0.00
186 local data: 0.00 0.00
187 setup: 0.06 0.04
188 sum: 0.00 0.00
189 symm: 0.05 0.04
190 input: 0.10 0.12
191 vector: 0.01 0.01
192 density: 0.00 0.00
193 evals: 0.00 0.00
194 extrap: 0.00 0.00
195 fock: 0.01 0.01
196 accum: 0.00 0.00
197 ao_gmat: 0.00 0.00
198 start thread: 0.00 0.00
199 stop thread: 0.00 0.00
200 init pmax: 0.00 0.00
201 local data: 0.00 0.00
202 setup: 0.00 0.00
203 sum: 0.00 0.00
204 symm: 0.01 0.00
205
206 End Time: Sun Jan 9 18:48:41 2005
207
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