source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0gs.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: 9.0 KB
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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: Sat Apr 6 14:13:37 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.4078199022 delta = 1.46736e-01
45 iter 3 energy = -38.4163894310 delta = 3.57511e-02
46 iter 4 energy = -38.4171436680 delta = 1.02895e-02
47 iter 5 energy = -38.4172227781 delta = 4.43592e-03
48 iter 6 energy = -38.4172297331 delta = 6.77638e-04
49 iter 7 energy = -38.4172305911 delta = 2.36563e-04
50 iter 8 energy = -38.4172306068 delta = 4.55043e-05
51 iter 9 energy = -38.4172306082 delta = 1.17598e-05
52 iter 10 energy = -38.4172306083 delta = 3.31045e-06
53
54 HOMO is 1 B1 = 0.003456
55 LUMO is 2 B2 = 0.699599
56
57 total scf energy = -38.4172306083
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 Using Gram-Schmidt orthogonalization.
63 n(SO): 17 2 6 11
64 Maximum orthogonalization residual = 1
65 Minimum orthogonalization residual = 0.0112726
66 The number of electrons in the projected density = 7.99685
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = orthog_ch2zapt2v2006311ppgssc2vt0gs
76 restart_file = orthog_ch2zapt2v2006311ppgssc2vt0gs.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = no
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86 Just entered OPT2 program (opt2_v2)
87 Distribution of basis functions between nodes:
88 36
89 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
90 1 36 16 5 3 2 33 0 0
91 Memory available per node: 32000000 Bytes
92 Total memory used per node: 105772 Bytes
93 Memory required for one pass: 105772 Bytes
94 Minimum memory required: 56908 Bytes
95 Batch size: 5
96 npass = 1 rest = 0
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 nuclear repulsion energy = 6.0343091106
101
102 iter 1 energy = -38.8398822770 delta = 6.04468e-02
103 iter 2 energy = -38.9066718743 delta = 1.37402e-02
104 iter 3 energy = -38.9116810442 delta = 2.87261e-03
105 iter 4 energy = -38.9123295349 delta = 9.20192e-04
106 iter 5 energy = -38.9124918493 delta = 5.53702e-04
107 iter 6 energy = -38.9125063156 delta = 2.09058e-04
108 iter 7 energy = -38.9125071355 delta = 7.05150e-05
109 iter 8 energy = -38.9125071952 delta = 2.51847e-05
110 iter 9 energy = -38.9125072059 delta = 6.97299e-06
111 iter 10 energy = -38.9125072071 delta = 3.40598e-06
112 iter 11 energy = -38.9125072074 delta = 1.17628e-06
113 iter 12 energy = -38.9125072075 delta = 6.35567e-07
114 iter 13 energy = -38.9125072075 delta = 2.25266e-07
115 iter 14 energy = -38.9125072075 delta = 6.03197e-08
116 iter 15 energy = -38.9125072075 delta = 3.13544e-08
117
118 HOMO is 1 B1 = -0.110722
119 LUMO is 4 A1 = 0.046998
120
121 total scf energy = -38.9125072075
122 Number of shell quartets for which AO integrals would
123 have been computed without bounds checking: 36992
124 Number of shell quartets for which AO integrals
125 were computed: 34816
126 ROHF energy [au]: -38.912507207495
127 OPT1 energy [au]: -39.041206904940
128 OPT2 second order correction [au]: -0.121730663545
129 OPT2 energy [au]: -39.034237871040
130 ZAPT2 correlation energy [au]: -0.120255610411
131 ZAPT2 energy [au]: -39.032762817906
132
133 Value of the MolecularEnergy: -39.0327628179
134
135 MBPT2:
136 Function Parameters:
137 value_accuracy = 8.180351e-07 (1.000000e-06) (computed)
138 gradient_accuracy = 0.000000e+00 (1.000000e-06)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1
145 scale_bends = 1
146 scale_tors = 1
147 scale_outs = 1
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: CH2
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
162 2 H [ -0.0000000000 0.8600000000 0.6000000000]
163 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
164 }
165 )
166 Atomic Masses:
167 12.00000 1.00783 1.00783
168
169 Bonds:
170 STRE s1 1.10887 1 2 C-H
171 STRE s2 1.10887 1 3 C-H
172 Bends:
173 BEND b1 101.71203 2 1 3 H-C-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 36
182 nshell = 16
183 nprim = 27
184 name = "6-311++G**"
185 Reference Wavefunction:
186 Function Parameters:
187 value_accuracy = 8.180351e-09 (1.000000e-08) (computed)
188 gradient_accuracy = 0.000000e+00 (1.000000e-06)
189 hessian_accuracy = 0.000000e+00 (1.000000e-04)
190
191 Molecule:
192 Molecular formula: CH2
193 molecule<Molecule>: (
194 symmetry = c2v
195 unit = "angstrom"
196 { n atoms geometry }={
197 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
198 2 H [ -0.0000000000 0.8600000000 0.6000000000]
199 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
200 }
201 )
202 Atomic Masses:
203 12.00000 1.00783 1.00783
204
205 GaussianBasisSet:
206 nbasis = 36
207 nshell = 16
208 nprim = 27
209 name = "6-311++G**"
210 SCF Parameters:
211 maxiter = 100
212 density_reset_frequency = 10
213 level_shift = 0.250000
214
215 HSOSSCF Parameters:
216 charge = 0
217 ndocc = 3
218 nsocc = 2
219 docc = [ 2 0 0 1 ]
220 socc = [ 1 0 1 0 ]
221
222
223 CPU Wall
224mpqc: 2.04 2.08
225 calc: 1.80 1.83
226 4. quart. tr.: 0.01 0.01
227 RS loop: 1.03 1.03
228 2. quart. tr.: 0.06 0.06
229 3. quart. tr.: 0.02 0.01
230 PQ loop: 0.91 0.94
231 1. quart. tr.: 0.11 0.14
232 erep: 0.61 0.69
233 bzerofast trans_int1: 0.02 0.01
234 bzerofast trans_int2: 0.00 0.00
235 compute ecorr: 0.00 0.00
236 global sum mo_int_do_so_vir: 0.00 0.00
237 global sum socc_sum: 0.00 0.00
238 global sum trans_int4: 0.00 0.00
239 vector: 0.73 0.77
240 density: 0.00 0.01
241 evals: 0.02 0.03
242 extrap: 0.05 0.04
243 fock: 0.64 0.67
244 start thread: 0.27 0.31
245 stop thread: 0.00 0.01
246 input: 0.24 0.25
247 vector: 0.08 0.09
248 density: 0.00 0.00
249 evals: 0.01 0.01
250 extrap: 0.01 0.01
251 fock: 0.06 0.05
252 start thread: 0.01 0.00
253 stop thread: 0.00 0.00
254
255 End Time: Sat Apr 6 14:13:39 2002
256
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