1
******************************************************************************
2
tstart called on Edward-Valeevs-Computer.local.
3
Mon Jan 3 16:39:40 2005
10
LABEL = RHF MP2 and CCSD pair energies
15
Parsed basis sets from /Users/evaleev/Development/QuantumChemistry/psi3/stable/psi3/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
OXYGEN 0.000000000000 0.000000000000 0.000000000000
21
HYDROGEN 0.000000000000 0.000000000000 1.808692648463
22
HYDROGEN 1.753234916141 0.000000000000 -0.444450700783
25
-Rotational constants (cm-1) :
26
A = 27.25827 B = 14.65735 C = 9.53187
27
It is an asymmetric top.
29
-Geometry after Center-of-Mass shift and reorientation (a.u.):
31
------------ ----------------- ----------------- -----------------
32
OXYGEN -0.000000000000 -0.124308519936 -0.000000000000
33
HYDROGEN 1.427452943482 0.986433210056 0.000000000000
34
HYDROGEN -1.427452943482 0.986433210056 0.000000000000
37
-SYMMETRY INFORMATION:
38
Computational point group is C2v
39
Number of irr. rep. = 4
41
Number of unique atoms = 2
46
-Basis set on unique center 1:
47
( (S ( 11720.00000000 0.00071000)
48
( 1759.00000000 0.00547000)
49
( 400.80000000 0.02783700)
50
( 113.70000000 0.10480000)
51
( 37.03000000 0.28306200)
52
( 13.27000000 0.44871900)
53
( 5.02500000 0.27095200)
54
( 1.01300000 0.01545800)
55
( 0.30230000 -0.00258500) )
56
(S ( 11720.00000000 -0.00016000)
57
( 1759.00000000 -0.00126300)
58
( 400.80000000 -0.00626700)
59
( 113.70000000 -0.02571600)
60
( 37.03000000 -0.07092400)
61
( 13.27000000 -0.16541100)
62
( 5.02500000 -0.11695500)
63
( 1.01300000 0.55736800)
64
( 0.30230000 0.57275900) )
65
(S ( 0.30230000 1.00000000) )
66
(P ( 17.70000000 0.04301800)
67
( 3.85400000 0.22891300)
68
( 1.04600000 0.50872800)
69
( 0.27530000 0.46053100) )
70
(P ( 0.27530000 1.00000000) )
71
(D ( 1.18500000 1.00000000) )
74
-Basis set on unique center 2:
75
( (S ( 13.01000000 0.01968500)
76
( 1.96200000 0.13797700)
77
( 0.44460000 0.47814800)
78
( 0.12200000 0.50124000) )
79
(S ( 0.12200000 1.00000000) )
80
(P ( 0.72700000 1.00000000) )
84
-BASIS SET INFORMATION:
85
Total number of shells = 12
86
Number of primitives = 31
98
-Unique atoms in the canonical coordinate system (a.u.):
100
------------ ----------------- ----------------- -----------------
101
OXYGEN -0.000000000000 -0.000000000000 -0.124308519936
102
HYDROGEN 0.000000000000 1.427452943482 0.986433210056
105
-Geometry in the canonical coordinate system (a.u.):
107
------------ ----------------- ----------------- -----------------
108
OXYGEN -0.000000000000 -0.000000000000 -0.124308519936
109
HYDROGEN 0.000000000000 1.427452943482 0.986433210056
110
HYDROGEN 0.000000000000 -1.427452943482 0.986433210056
113
-Geometry in the canonical coordinate system (Angstrom):
115
------------ ----------------- ----------------- -----------------
116
OXYGEN -0.000000000000 -0.000000000000 -0.065781240607
117
HYDROGEN 0.000000000000 0.755375621709 0.521998012420
118
HYDROGEN 0.000000000000 -0.755375621709 0.521998012420
121
-Geometry in the reference coordinate system (a.u.):
123
------------ ----------------- ----------------- -----------------
124
OXYGEN -0.000000000000 -0.000000000000 -0.124308519936
125
HYDROGEN 0.000000000000 1.427452943482 0.986433210056
126
HYDROGEN 0.000000000000 -1.427452943482 0.986433210056
129
--------------------------------------------------------------------------
131
Nuclear Repulsion Energy (a.u.) = 9.196442780600
133
-The Interatomic Distances in angstroms:
138
2 0.9571190 0.0000000
139
3 0.9571190 1.5107512 0.0000000
141
Note: To print *all* bond angles, out-of-plane
142
angles, and torsion angles set print = 3
145
******************************************************************************
146
tstop called on Edward-Valeevs-Computer.local.
147
Mon Jan 3 16:39:40 2005
149
user time = 0.43 seconds = 0.01 minutes
150
system time = 0.00 seconds = 0.00 minutes
151
total time = 0 seconds = 0.00 minutes
152
******************************************************************************
153
tstart called on Edward-Valeevs-Computer.local.
154
Mon Jan 3 16:39:40 2005
156
--------------------------------------------
157
CINTS: An integrals program written in C
158
Justin T. Fermann and Edward F. Valeev
159
--------------------------------------------
164
Integral tolerance = 1e-15
165
Max. memory to use = 2500000 double words
166
Number of threads = 1
167
LIBINT's real type length = 64 bit
169
-CALCULATION CONSTANTS:
170
Label = RHF MP2 and CCSD pair energies
172
Number of atomic orbitals = 25
173
Number of symmetry orbitals = 24
174
Maximum AM in the basis = 2
176
-SYMMETRY INFORMATION;
177
Computational point group = C2v
180
Wrote 11412 two-electron integrals to IWL file 33
182
******************************************************************************
183
tstop called on Edward-Valeevs-Computer.local.
184
Mon Jan 3 16:39:40 2005
186
user time = 0.40 seconds = 0.01 minutes
187
system time = 0.00 seconds = 0.00 minutes
188
total time = 0 seconds = 0.00 minutes
189
******************************************************************************
190
tstart called on Edward-Valeevs-Computer.local.
191
Mon Jan 3 16:39:40 2005
194
------------------------------------------
196
CSCF3.0: An SCF program written in C
198
Written by too many people to mention here
200
------------------------------------------
202
I think the multiplicity is 1.
203
If this is wrong, please specify the MULTP keyword
205
label = RHF MP2 and CCSD pair energies
216
nuclear repulsion energy 9.1964427805996
217
first run, so defaulting to core-hamiltonian guess
219
level shift = 0.100000
220
diis scale factor = 1.000000
221
iterations before extrapolation = 0
222
6 error matrices will be kept
224
keeping integrals in 92528 bytes of core
226
The lowest eigenvalue of the overlap matrix was 1.999060e-02
228
Using core guess to determine occupations
231
Symmetry block: A1 A2 B1 B2
235
reading integrals in the IWL format from files 33,35,36,37
236
wrote 5210 integrals to file92
238
iter total energy delta E delta P diiser
239
1 -68.8723129234 7.806876e+01 0.000000e+00 0.000000e+00
240
2 -71.2952363076 2.422923e+00 2.008218e-01 9.333046e-01
241
3 -76.0031156500 4.707879e+00 7.783063e-02 9.961579e-01
242
4 -76.0253791516 2.226350e-02 4.578763e-03 6.025476e-02
243
5 -76.0267283996 1.349248e-03 1.249151e-03 1.815735e-02
244
6 -76.0268039961 7.559649e-05 3.101190e-04 3.653202e-03
245
7 -76.0268047109 7.147939e-07 3.443409e-05 4.348232e-04
246
8 -76.0268047985 8.756975e-08 8.875022e-06 2.024337e-04
247
9 -76.0268048153 1.685802e-08 5.092018e-06 8.312248e-05
248
10 -76.0268048154 1.229523e-10 3.313708e-07 3.836288e-06
249
11 -76.0268048155 1.854517e-11 1.406506e-07 1.311962e-06
250
12 -76.0268048155 5.258016e-13 2.338527e-08 2.760316e-07
251
13 -76.0268048155 7.105427e-14 3.598712e-09 4.321011e-08
252
14 -76.0268048155 -2.842171e-14 5.968266e-10 5.895687e-09
253
15 -76.0268048155 0.000000e+00 1.101146e-10 7.375423e-10
254
16 -76.0268048155 1.421085e-14 9.476175e-12 1.227640e-10
256
Orbital energies (a.u.):
258
Doubly occupied orbitals
259
1A1 -20.550562 2A1 -1.336987 1B2 -0.698818
260
3A1 -0.567189 1B1 -0.493261
264
4A1 0.185532 2B2 0.256307 3B2 0.788420
265
5A1 0.855768 6A1 1.163725 2B1 1.200311
266
4B2 1.253594 7A1 1.441933 1A2 1.477245
267
3B1 1.673091 8A1 1.866636 5B2 1.936761
268
6B2 2.452425 9A1 2.491283 4B1 3.287309
269
2A2 3.337953 10A1 3.512015 11A1 3.863769
273
SCF total energy = -76.026804815459
274
kinetic energy = 75.989659010147
275
nuc. attr. energy = -199.142522091696
276
elec. rep. energy = 47.126058266090
277
potential energy = -152.016463825606
278
virial theorem = 1.999511411726
279
wavefunction norm = 1.000000000000
280
******************************************************************************
281
tstop called on Edward-Valeevs-Computer.local.
282
Mon Jan 3 16:39:40 2005
284
user time = 0.03 seconds = 0.00 minutes
285
system time = 0.00 seconds = 0.00 minutes
286
total time = 0 seconds = 0.00 minutes
287
******************************************************************************
288
tstart called on Edward-Valeevs-Computer.local.
289
Mon Jan 3 16:39:40 2005
292
**************************************************
293
* TRANSQT: Program to transform integrals from *
294
* the SO basis to the MO basis. *
296
* Daniel, David, & Justin *
298
**************************************************
303
Reference orbitals = RHF
307
Delete Restricted Docc = No
309
Memory (Mbytes) = 256.0
322
Frozen Core OEI file = 35
324
Delete TEI source file = Yes
325
Add TPDM Ref Part = No
326
Do Bare OEI tranform = Yes
327
Do FZC OEI tranform = Yes
332
Print Sorted TE Ints = No
333
Print Sorted OE Ints = No
335
Check C Orthonormality = No
338
Semicanonical orbitals = No
341
Chkpt File Parameters:
347
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
348
----- ----- ----- ------ ------ ------ ------ ------
354
Nuclear Repulsion Energy = 9.1964427806
355
Total SCF Energy = -76.0268048155
357
Reading one-electron integrals...done.
359
Pre-sorting two-electron ints...
362
Frozen core energy = -61.316598826521151
363
Transforming two-electron ints...
365
Sorting half-transformed integrals...
366
Finished half-transform...
367
Working on second half...
369
Transformation finished.
370
Two-electron integrals written to file72.
372
Transforming one-electron integrals...
373
One-electron integrals written to file 35.
374
Frozen-core operator written to file 35.
375
******************************************************************************
376
tstop called on Edward-Valeevs-Computer.local.
377
Mon Jan 3 16:39:43 2005
379
user time = 3.08 seconds = 0.05 minutes
380
system time = 0.00 seconds = 0.00 minutes
381
total time = 3 seconds = 0.05 minutes
382
******************************************************************************
383
tstart called on Edward-Valeevs-Computer.local.
384
Mon Jan 3 16:39:43 2005
387
**************************
391
**************************
399
Memory (Mbytes) = 256.0
411
Number of active MOs = 23
413
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
414
----- ----- ------ ------ ------ ------ ------
420
Nuclear Rep. energy (chkpt) = 9.19644278059961
421
SCF energy (chkpt) = -76.02680481545859
423
Size of <ab|cd> integrals: 0.013 (MW) / 0.102 (MB)
424
Size of <ia|bc> integrals: 0.003 (MW) / 0.023 (MB)
425
Size of Tijab amplitudes: 0.001 (MW) / 0.005 (MB)
427
One-electron energy = -41.62079003141372
428
Two-electron (AA) energy = 6.88161653652519
429
Two-electron (BB) energy = 6.88161653652519
430
Two-electron (AB) energy = 10.83252472535149
431
Two-electron energy = 17.71414126187668
432
Frozen-core energy (transqt) = -61.31659882652115
433
Reference energy = -76.02680481545859
434
******************************************************************************
435
tstop called on Edward-Valeevs-Computer.local.
436
Mon Jan 3 16:39:43 2005
438
user time = 0.33 seconds = 0.01 minutes
439
system time = 0.00 seconds = 0.00 minutes
440
total time = 0 seconds = 0.00 minutes
441
******************************************************************************
442
tstart called on Edward-Valeevs-Computer.local.
443
Mon Jan 3 16:39:43 2005
445
**************************
449
**************************
451
Nuclear Rep. energy (chkpt) = 9.196442780599606
452
SCF energy (chkpt) = -76.026804815458590
453
Reference energy (file100) = -76.026804815458590
459
Memory (Mbytes) = 256.0
461
Convergence = 1.0e-07
472
Print Pair Ener = Yes
473
Spinadapt Ener. = Yes
475
Solving CC Amplitude Equations
476
------------------------------
477
Iter Energy RMS T1Diag D1Diag New D1Diag
478
---- --------------------- --------- ---------- ---------- ----------
479
0 -0.201645050890902 0.000e+00 0.000000 0.000000 0.000000
480
1 -0.206836942866171 2.658e-02 0.004491 0.008605 0.008605
481
2 -0.210781121050049 9.357e-03 0.005320 0.009910 0.009910
482
3 -0.211188389641210 2.416e-03 0.005797 0.010711 0.010711
483
4 -0.211199629573203 5.559e-04 0.005843 0.010928 0.010928
484
5 -0.211210632590097 1.646e-04 0.005869 0.011038 0.011038
485
6 -0.211208797299675 5.463e-05 0.005878 0.011083 0.011083
486
7 -0.211208574544236 1.476e-05 0.005881 0.011097 0.011097
487
8 -0.211208450668226 2.550e-06 0.005882 0.011099 0.011099
488
9 -0.211208404906862 6.129e-07 0.005882 0.011099 0.011099
489
10 -0.211208419069418 1.239e-07 0.005882 0.011099 0.011099
490
11 -0.211208417847319 2.638e-08 0.005882 0.011099 0.011099
492
Iterations converged.
495
Largest TIA Amplitudes:
507
Largest TIjAb Amplitudes:
508
2 2 10 10 -0.0514005086
509
3 3 14 14 -0.0361095425
510
1 1 2 2 -0.0353039399
511
3 3 13 13 -0.0292732787
512
1 2 2 10 -0.0285597322
513
2 1 10 2 -0.0285597322
514
3 3 1 1 -0.0282565442
515
1 1 14 14 -0.0256830907
516
2 3 10 15 0.0228210020
517
3 2 15 10 0.0228210020
519
SCF energy (chkpt) = -76.026804815458590
520
Reference energy (file100) = -76.026804815458590
521
MP2 correlation energy = -0.201645050890902
522
Total MP2 energy = -76.228449866349493
523
CCSD correlation energy = -0.211208417847319
524
Total CCSD energy = -76.238013233305907
526
Singlet pair energies
528
----- ----- ------------ ------------
529
1 1 -0.008981594 -0.010060049
530
2 1 -0.009382403 -0.011432242
531
2 2 -0.017430799 -0.019331898
532
3 1 -0.009038788 -0.010841286
533
3 2 -0.009981198 -0.011031465
534
3 3 -0.016907536 -0.018624210
535
4 1 -0.012254221 -0.015032544
536
4 2 -0.012881962 -0.014926781
537
4 3 -0.009006136 -0.009865346
538
4 4 -0.019705585 -0.022097223
539
------------- ------------ ------------
540
Total -0.125570221 -0.143243044
542
Triplet pair energies
544
----- ----- ------------ ------------
545
2 1 -0.005593894 -0.004829244
546
3 1 -0.005876787 -0.005029730
547
3 2 -0.019823538 -0.018091068
548
4 1 -0.005982082 -0.005022623
549
4 2 -0.018914790 -0.016980275
550
4 3 -0.019883738 -0.018012434
551
------------- ------------ ------------
552
Total -0.076074830 -0.067965374
554
******************************************************************************
555
tstop called on Edward-Valeevs-Computer.local.
556
Mon Jan 3 16:39:45 2005
558
user time = 2.37 seconds = 0.04 minutes
559
system time = 0.00 seconds = 0.00 minutes
560
total time = 2 seconds = 0.03 minutes
added
removed
tests/cc34/output.ref
