source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1sym.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: 8.9 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: Sat Apr 6 14:13:34 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 WARNING: 12 basis functions ignored in symmetric orthogonalization.
63 Using symmetric orthogonalization.
64 n(SO): 17 2 6 11
65 Maximum orthogonalization residual = 6.22505
66 Minimum orthogonalization residual = 0.324953
67 The number of electrons in the projected density = 7.96957
68
69 docc = [ 2 0 0 1 ]
70 socc = [ 1 0 1 0 ]
71
72 Molecular formula CH2
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = orthog_ch2zapt2v1006311ppgssc2vt1sym
77 restart_file = orthog_ch2zapt2v1006311ppgssc2vt1sym.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87 Just entered OPT2 program (opt2_v1)
88 nproc = 1
89 Memory available per node: 32000000 Bytes
90 Total memory used per node: 246372 Bytes
91 Memory required for one pass: 246372 Bytes
92 Minimum memory required: 93732 Bytes
93 Batch size: 5
94 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
95 1 0 36 16 5 3 2 33 0 0
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 nuclear repulsion energy = 6.0343091106
100
101 iter 1 energy = -38.7409371870 delta = 5.40488e-02
102 iter 2 energy = -38.7909104393 delta = 7.62952e-03
103 iter 3 energy = -38.7950663074 delta = 1.66284e-03
104 iter 4 energy = -38.7954882302 delta = 5.98436e-04
105 iter 5 energy = -38.7955261087 delta = 2.13149e-04
106 iter 6 energy = -38.7955273445 delta = 3.66655e-05
107 iter 7 energy = -38.7955274642 delta = 1.03546e-05
108 iter 8 energy = -38.7955274740 delta = 2.69715e-06
109 iter 9 energy = -38.7955274753 delta = 9.54387e-07
110 iter 10 energy = -38.7955274753 delta = 2.48648e-07
111 iter 11 energy = -38.7955274753 delta = 8.91209e-08
112 iter 12 energy = -38.7955274753 delta = 4.58670e-08
113 iter 13 energy = -38.7955274753 delta = 1.70783e-08
114
115 HOMO is 1 B1 = -0.121904
116 LUMO is 2 B1 = -0.000000
117
118 total scf energy = -38.7955274753
119 NOTE: There are degenerate orbitals within an irrep. This will make
120 some diagnostics, such as the largest amplitude, nonunique.
121 NOTE: There are degenerate orbitals within an irrep. This will make
122 some diagnostics, such as the largest amplitude, nonunique.
123 Number of shell quartets for which AO integrals would
124 have been computed without bounds checking: 18496
125 Number of shell quartets for which AO integrals
126 were computed: 18496
127 ROHF energy [au]: -38.795527475323
128 OPT1 energy [au]: -38.894144948962
129 OPT2 second order correction [au]: -0.092522513425
130 OPT2 energy [au]: -38.888049988748
131 ZAPT2 correlation energy [au]: -0.091165055951
132 ZAPT2 energy [au]: -38.886692531273
133
134 Value of the MolecularEnergy: -38.8866925313
135
136 MBPT2:
137 Function Parameters:
138 value_accuracy = 2.811814e-07 (1.000000e-06) (computed)
139 gradient_accuracy = 0.000000e+00 (1.000000e-06)
140 hessian_accuracy = 0.000000e+00 (1.000000e-04)
141
142 Molecular Coordinates:
143 IntMolecularCoor Parameters:
144 update_bmat = no
145 scale_bonds = 1
146 scale_bends = 1
147 scale_tors = 1
148 scale_outs = 1
149 symmetry_tolerance = 1.000000e-05
150 simple_tolerance = 1.000000e-03
151 coordinate_tolerance = 1.000000e-07
152 have_fixed_values = 0
153 max_update_steps = 100
154 max_update_disp = 0.500000
155 have_fixed_values = 0
156
157 Molecular formula: CH2
158 molecule<Molecule>: (
159 symmetry = c2v
160 unit = "angstrom"
161 { n atoms geometry }={
162 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
163 2 H [ -0.0000000000 0.8600000000 0.6000000000]
164 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
165 }
166 )
167 Atomic Masses:
168 12.00000 1.00783 1.00783
169
170 Bonds:
171 STRE s1 1.10887 1 2 C-H
172 STRE s2 1.10887 1 3 C-H
173 Bends:
174 BEND b1 101.71203 2 1 3 H-C-H
175
176 SymmMolecularCoor Parameters:
177 change_coordinates = no
178 transform_hessian = yes
179 max_kappa2 = 10.000000
180
181 GaussianBasisSet:
182 nbasis = 36
183 nshell = 16
184 nprim = 27
185 name = "6-311++G**"
186 Reference Wavefunction:
187 Function Parameters:
188 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
189 gradient_accuracy = 0.000000e+00 (1.000000e-06)
190 hessian_accuracy = 0.000000e+00 (1.000000e-04)
191
192 Molecule:
193 Molecular formula: CH2
194 molecule<Molecule>: (
195 symmetry = c2v
196 unit = "angstrom"
197 { n atoms geometry }={
198 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
199 2 H [ -0.0000000000 0.8600000000 0.6000000000]
200 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
201 }
202 )
203 Atomic Masses:
204 12.00000 1.00783 1.00783
205
206 GaussianBasisSet:
207 nbasis = 36
208 nshell = 16
209 nprim = 27
210 name = "6-311++G**"
211 SCF Parameters:
212 maxiter = 100
213 density_reset_frequency = 10
214 level_shift = 0.250000
215
216 HSOSSCF Parameters:
217 charge = 0
218 ndocc = 3
219 nsocc = 2
220 docc = [ 2 0 0 1 ]
221 socc = [ 1 0 1 0 ]
222
223
224 CPU Wall
225mpqc: 1.32 1.34
226 calc: 1.06 1.07
227 4. quart. tr.: 0.00 0.00
228 bcast0 socc_sum: 0.00 0.00
229 RS loop: 0.36 0.36
230 2. quart. tr.: 0.10 0.03
231 3. quart. tr.: 0.02 0.02
232 PQ loop: 0.23 0.29
233 bzerofast trans_int1: 0.00 0.01
234 bzerofast trans_int2: 0.00 0.01
235 sum int: 0.00 0.00
236 collect: 0.00 0.00
237 compute ecorr: 0.00 0.00
238 sum mo_int_do_so_vir: 0.00 0.00
239 vector: 0.67 0.68
240 density: 0.00 0.01
241 evals: 0.00 0.02
242 extrap: 0.07 0.03
243 fock: 0.58 0.59
244 start thread: 0.29 0.28
245 stop thread: 0.00 0.02
246 input: 0.25 0.26
247 vector: 0.08 0.09
248 density: 0.00 0.00
249 evals: 0.02 0.01
250 extrap: 0.00 0.01
251 fock: 0.05 0.06
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254
255 End Time: Sat Apr 6 14:13:35 2002
256
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