source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0zapt2.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: 6.0 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:49:24 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-3g.kv.
18
19 HSOSSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 1 1
25 Maximum orthogonalization residual = 1.63055
26 Minimum orthogonalization residual = 0.398251
27 docc = [ 2 0 1 1 ]
28 socc = [ 1 0 0 0 ]
29
30 Molecular formula HO
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = ckpt_0zapt2
35 restart_file = ckpt_0zapt2.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = no
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46 Just entered OPT2 program (opt2_v1)
47 nproc = 1
48 Memory available per node: 16000000 Bytes
49 Total memory used per node: 9676 Bytes
50 Memory required for one pass: 9676 Bytes
51 Minimum memory required: 2572 Bytes
52 Batch size: 5
53 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
54 1 0 6 3 4 4 1 2 0 0
55
56 SCF::compute: energy accuracy = 1.0000000e-08
57
58 nuclear repulsion energy = 4.2334179920
59
60 510 integrals
61 iter 1 energy = -73.6979060135 delta = 8.39848e-01
62 510 integrals
63 iter 2 energy = -74.1233026635 delta = 1.73142e-01
64 510 integrals
65 iter 3 energy = -74.1412022418 delta = 4.32738e-02
66 510 integrals
67 iter 4 energy = -74.1457333889 delta = 3.87065e-02
68 510 integrals
69 iter 5 energy = -74.1457877224 delta = 6.72488e-03
70 510 integrals
71 iter 6 energy = -74.1458062354 delta = 2.34209e-03
72 510 integrals
73 iter 7 energy = -74.1458063484 delta = 1.34780e-04
74 510 integrals
75 iter 8 energy = -74.1458063599 delta = 8.11183e-05
76 510 integrals
77 iter 9 energy = -74.1458063601 delta = 8.20546e-06
78 510 integrals
79 iter 10 energy = -74.1458063601 delta = 1.06641e-06
80 510 integrals
81 iter 11 energy = -74.1458063601 delta = 8.79092e-08
82 510 integrals
83 iter 12 energy = -74.1458063601 delta = 1.23255e-08
84
85 HOMO is 3 A1 = -0.237839
86 LUMO is 4 A1 = 0.660770
87
88 total scf energy = -74.1458063601
89 Number of shell quartets for which AO integrals would
90 have been computed without bounds checking: 36
91 Number of shell quartets for which AO integrals
92 were computed: 36
93 ROHF energy [au]: -74.145806360129
94 OPT1 energy [au]: -74.161344706266
95 OPT2 second order correction [au]: -0.015373793105
96 OPT2 energy [au]: -74.161180153234
97 ZAPT2 correlation energy [au]: -0.013535517579
98 ZAPT2 energy [au]: -74.159341877708
99Value of the MolecularEnergy: -74.1593418777
100
101 MBPT2:
102 Function Parameters:
103 value_accuracy = 8.790490e-08 (1.000000e-06) (computed)
104 gradient_accuracy = 0.000000e+00 (1.000000e-06)
105 hessian_accuracy = 0.000000e+00 (1.000000e-04)
106
107 Molecule:
108 Molecular formula: HO
109 molecule<Molecule>: (
110 symmetry = c2v
111 unit = "angstrom"
112 { n atoms geometry }={
113 1 O [ 0.0000000000 0.0000000000 0.0000000000]
114 2 H [ 0.0000000000 0.0000000000 1.0000000000]
115 }
116 )
117 Atomic Masses:
118 15.99491 1.00783
119
120 GaussianBasisSet:
121 nbasis = 6
122 nshell = 3
123 nprim = 9
124 name = "STO-3G"
125 Reference Wavefunction:
126 Function Parameters:
127 value_accuracy = 8.790490e-10 (1.000000e-08) (computed)
128 gradient_accuracy = 0.000000e+00 (1.000000e-06)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecule:
132 Molecular formula: HO
133 molecule<Molecule>: (
134 symmetry = c2v
135 unit = "angstrom"
136 { n atoms geometry }={
137 1 O [ 0.0000000000 0.0000000000 0.0000000000]
138 2 H [ 0.0000000000 0.0000000000 1.0000000000]
139 }
140 )
141 Atomic Masses:
142 15.99491 1.00783
143
144 GaussianBasisSet:
145 nbasis = 6
146 nshell = 3
147 nprim = 9
148 name = "STO-3G"
149 SCF Parameters:
150 maxiter = 100
151 density_reset_frequency = 10
152 level_shift = 0.250000
153
154 HSOSSCF Parameters:
155 charge = 0
156 ndocc = 4
157 nsocc = 1
158 docc = [ 2 0 1 1 ]
159 socc = [ 1 0 0 0 ]
160
161
162 CPU Wall
163mpqc: 0.10 0.13
164 calc: 0.05 0.06
165 4. quart. tr.: 0.00 0.00
166 bcast0 socc_sum: 0.00 0.00
167 RS loop: 0.00 0.00
168 2. quart. tr.: 0.00 0.00
169 3. quart. tr.: 0.00 0.00
170 PQ loop: 0.00 0.00
171 bzerofast trans_int1: 0.00 0.00
172 bzerofast trans_int2: 0.00 0.00
173 sum int: 0.00 0.00
174 collect: 0.00 0.00
175 compute ecorr: 0.00 0.00
176 sum mo_int_do_so_vir: 0.00 0.00
177 vector: 0.05 0.05
178 density: 0.00 0.00
179 evals: 0.00 0.01
180 extrap: 0.01 0.01
181 fock: 0.03 0.03
182 start thread: 0.00 0.00
183 stop thread: 0.00 0.00
184 input: 0.05 0.05
185
186 End Time: Sun Jan 9 18:49:24 2005
187
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