1
******************************************************************************
2
tstart called on diadem.giga.net
3
Fri Apr 23 14:42:01 2004
10
LABEL = DZP SCF optimization of CH4
15
Parsed basis sets from /home/users/crawdad/psi3/xeon/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
CARBON 0.000000000000 0.000000000000 0.000000000000
21
HYDROGEN 0.000000000000 0.000000000000 1.700753389721
22
HYDROGEN 1.603695532658 0.000000000000 -0.566323874810
23
HYDROGEN -0.801847766329 -1.388841071218 -0.566323874810
24
HYDROGEN -0.801847766329 1.388841071218 -0.566323874810
27
-Rotational constants (cm-1) :
28
A = 7.74488 B = 7.74488 C = 7.74184
29
It is an oblate symmetric top.
31
-Geometry after Center-of-Mass shift and reorientation (a.u.):
33
------------ ----------------- ----------------- -----------------
34
CARBON -0.000000000000 0.000000000000 -0.000112012603
35
HYDROGEN -0.000000000000 0.000000000000 1.700641377118
36
HYDROGEN 1.603695532658 0.000000000000 -0.566435887413
37
HYDROGEN -0.801847766329 -1.388841071218 -0.566435887413
38
HYDROGEN -0.801847766329 1.388841071218 -0.566435887413
41
-SYMMETRY INFORMATION:
42
Computational point group is Cs
43
Number of irr. rep. = 2
45
Number of unique atoms = 4
50
-Basis set on unique center 1:
51
( (S ( 4232.61000000 0.00202900)
52
( 634.88200000 0.01553500)
53
( 146.09700000 0.07541100)
54
( 42.49740000 0.25712100)
55
( 14.18920000 0.59655500)
56
( 1.96660000 0.24251700) )
57
(S ( 5.14770000 1.00000000) )
58
(S ( 0.49620000 1.00000000) )
59
(S ( 0.15330000 1.00000000) )
60
(P ( 18.15570000 0.01853400)
61
( 3.98640000 0.11544200)
62
( 1.14290000 0.38620600)
63
( 0.35940000 0.64008900) )
64
(P ( 0.11460000 1.00000000) )
65
(D ( 0.75000000 1.00000000) )
68
-Basis set on unique center 2:
69
( (S ( 19.24060000 0.03282800)
70
( 2.89920000 0.23120800)
71
( 0.65340000 0.81723800) )
72
(S ( 0.17760000 1.00000000) )
73
(P ( 0.75000000 1.00000000) )
76
-Basis set on unique center 3:
77
( (S ( 19.24060000 0.03282800)
78
( 2.89920000 0.23120800)
79
( 0.65340000 0.81723800) )
80
(S ( 0.17760000 1.00000000) )
81
(P ( 0.75000000 1.00000000) )
84
-Basis set on unique center 4:
85
( (S ( 19.24060000 0.03282800)
86
( 2.89920000 0.23120800)
87
( 0.65340000 0.81723800) )
88
(S ( 0.17760000 1.00000000) )
89
(P ( 0.75000000 1.00000000) )
93
-BASIS SET INFORMATION:
94
Total number of shells = 19
95
Number of primitives = 30
105
-Unique atoms in the canonical coordinate system (a.u.):
107
------------ ----------------- ----------------- -----------------
108
CARBON -0.000112012603 -0.000000000000 0.000000000000
109
HYDROGEN 1.700641377118 -0.000000000000 0.000000000000
110
HYDROGEN -0.566435887413 1.603695532658 0.000000000000
111
HYDROGEN -0.566435887413 -0.801847766329 1.388841071218
114
-Geometry in the canonical coordinate system (a.u.):
116
------------ ----------------- ----------------- -----------------
117
CARBON -0.000112012603 -0.000000000000 0.000000000000
118
HYDROGEN 1.700641377118 -0.000000000000 0.000000000000
119
HYDROGEN -0.566435887413 1.603695532658 0.000000000000
120
HYDROGEN -0.566435887413 -0.801847766329 -1.388841071218
121
HYDROGEN -0.566435887413 -0.801847766329 1.388841071218
124
-Geometry in the canonical coordinate system (Angstrom):
126
------------ ----------------- ----------------- -----------------
127
CARBON -0.000059274521 -0.000000000000 0.000000000000
128
HYDROGEN 0.899940725479 -0.000000000000 0.000000000000
129
HYDROGEN -0.299744984636 0.848639190206 0.000000000000
130
HYDROGEN -0.299744984636 -0.424319595103 -0.734943097365
131
HYDROGEN -0.299744984636 -0.424319595103 0.734943097365
134
-Geometry in the reference coordinate system (a.u.):
136
------------ ----------------- ----------------- -----------------
137
CARBON -0.000112012603 -0.000000000000 0.000000000000
138
HYDROGEN 1.700641377118 -0.000000000000 0.000000000000
139
HYDROGEN -0.566435887413 1.603695532658 0.000000000000
140
HYDROGEN -0.566435887413 -0.801847766329 -1.388841071218
141
HYDROGEN -0.566435887413 -0.801847766329 1.388841071218
144
--------------------------------------------------------------------------
146
Nuclear Repulsion Energy (a.u.) = 16.271750508872
148
-The Interatomic Distances in angstroms:
153
2 0.9000000 0.0000000
154
3 0.9000000 1.4695014 0.0000000
155
4 0.9000000 1.4695014 1.4698862 0.0000000
156
5 0.9000000 1.4695014 1.4698862 1.4698862 0.0000000
158
Note: To print *all* bond angles, out-of-plane
159
angles, and torsion angles set print = 3
162
******************************************************************************
163
tstop called on diadem.giga.net
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Fri Apr 23 14:42:01 2004
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.03 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
169
******************************************************************************
170
tstart called on diadem.giga.net
171
Fri Apr 23 14:42:01 2004
173
--------------------------------------------
174
CINTS: An integrals program written in C
175
Justin T. Fermann and Edward F. Valeev
176
--------------------------------------------
181
Integral tolerance = 1e-15
182
Max. memory to use = 2500000 double words
183
Number of threads = 1
184
LIBINT's real type length = 64 bit
186
-CALCULATION CONSTANTS:
187
Label = DZP SCF optimization of CH4
189
Number of atomic orbitals = 36
190
Number of symmetry orbitals = 36
191
Maximum AM in the basis = 2
193
-SYMMETRY INFORMATION;
194
Computational point group = Cs
197
Wrote 105018 two-electron integrals to IWL file 33
199
******************************************************************************
200
tstop called on diadem.giga.net
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Fri Apr 23 14:42:01 2004
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user time = 0.11 seconds = 0.00 minutes
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system time = 0.04 seconds = 0.00 minutes
205
total time = 0 seconds = 0.00 minutes
206
******************************************************************************
207
tstart called on diadem.giga.net
208
Fri Apr 23 14:42:01 2004
211
------------------------------------------
213
CSCF3.0: An SCF program written in C
215
Written by too many people to mention here
217
------------------------------------------
219
I think the multiplicity is 1.
220
If this is wrong, please specify the MULTP keyword
222
label = DZP SCF optimization of CH4
233
nuclear repulsion energy 16.2717505088715
234
first run, so defaulting to core-hamiltonian guess
236
level shift = 0.100000
237
diis scale factor = 1.000000
238
iterations before extrapolation = 0
239
6 error matrices will be kept
241
keeping integrals in 1226256 bytes of core
243
The lowest eigenvalue of the overlap matrix was 4.453639e-03
245
Using core guess to determine occupations
248
Symmetry block: Ap App
252
reading integrals in the IWL format from files 33,35,36,37
253
wrote 69523 integrals to file92
255
iter total energy delta E delta P diiser
256
1 -32.8480671343 4.911982e+01 0.000000e+00 0.000000e+00
257
2 -38.1943006623 5.346234e+00 3.468638e-02 1.491530e+00
258
3 -39.9286530737 1.734352e+00 7.117109e-03 4.813614e-01
259
4 -40.0655050272 1.368520e-01 1.965288e-03 1.235558e-01
260
5 -40.0713948862 5.889859e-03 6.128313e-04 2.994811e-02
261
6 -40.0715278695 1.329833e-04 1.610595e-04 3.297746e-03
262
7 -40.0715293392 1.469695e-06 1.756848e-05 2.947800e-04
263
8 -40.0715293436 4.338155e-09 8.975933e-07 1.815497e-05
264
9 -40.0715293437 8.787993e-11 1.405104e-07 3.513640e-06
265
10 -40.0715293437 1.065814e-13 8.016046e-09 1.836507e-07
266
11 -40.0715293437 0.000000e+00 1.733450e-09 3.682766e-08
267
12 -40.0715293437 0.000000e+00 3.477269e-11 1.316740e-09
268
13 -40.0715293437 -7.105427e-15 6.749915e-12 1.681625e-10
269
14 -40.0715293437 7.105427e-15 7.629451e-13 1.606116e-11
270
15 -40.0715293437 0.000000e+00 2.169491e-13 4.338522e-12
271
16 -40.0715293437 0.000000e+00 4.166954e-14 8.214893e-13
273
Orbital energies (a.u.):
275
Doubly occupied orbitals
276
1Ap -11.126717 2Ap -1.028802 3Ap -0.594728
277
1App -0.594728 4Ap -0.594576
281
2App 0.317746 5Ap 0.317746 6Ap 0.317771
282
7Ap 0.342004 8Ap 0.540035 3App 0.540084
283
9Ap 0.540084 10Ap 0.960678 11Ap 1.259722
284
4App 1.259921 12Ap 1.259921 13Ap 1.270109
285
5App 1.270109 14Ap 1.436435 6App 1.925595
286
15Ap 1.925869 7App 1.925869 16Ap 2.158209
287
8App 2.158209 17Ap 2.158654 18Ap 2.703575
288
9App 2.704399 19Ap 2.704399 20Ap 3.051296
289
10App 3.051296 21Ap 3.469188 22Ap 3.876827
290
11App 3.876827 23Ap 3.877014 24Ap 4.397671
294
SCF total energy = -40.071529343663
295
kinetic energy = 41.437975257495
296
nuc. attr. energy = -126.245431258262
297
elec. rep. energy = 44.735926657104
298
potential energy = -81.509504601158
299
virial theorem = 2.034100168779
300
wavefunction norm = 1.000000000000
301
******************************************************************************
302
tstop called on diadem.giga.net
303
Fri Apr 23 14:42:01 2004
305
user time = 0.05 seconds = 0.00 minutes
306
system time = 0.03 seconds = 0.00 minutes
307
total time = 0 seconds = 0.00 minutes
308
******************************************************************************
309
tstart called on diadem.giga.net
310
Fri Apr 23 14:42:01 2004
312
--------------------------------------------
313
CINTS: An integrals program written in C
314
Justin T. Fermann and Edward F. Valeev
315
--------------------------------------------
320
Integral tolerance = 1e-15
321
Max. memory to use = 2500000 double words
322
Number of threads = 1
323
LIBINT's real type length = 64 bit
325
-CALCULATION CONSTANTS:
326
Label = DZP SCF optimization of CH4
328
Number of atomic orbitals = 36
329
Number of symmetry orbitals = 36
330
Maximum AM in the basis = 2
332
-SYMMETRY INFORMATION;
333
Computational point group = Cs
335
Rotational invariance condition satisfied.
336
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
340
-SCF forces in the reference frame (a.u.):
342
------ ----------------- ----------------- -----------------
343
1 0.000069576312 0.000000000000 0.000000000000
344
2 -0.227997963955 -0.000000000000 0.000000000000
345
3 0.075976129214 -0.214939863715 0.000000000000
346
4 0.075976129214 0.107469931858 0.186143382263
347
5 0.075976129214 0.107469931858 -0.186143382263
349
******************************************************************************
350
tstop called on diadem.giga.net
351
Fri Apr 23 14:42:02 2004
353
user time = 0.47 seconds = 0.01 minutes
354
system time = 0.01 seconds = 0.00 minutes
355
total time = 1 seconds = 0.02 minutes
357
------------------------------------------------------
358
OPTKING: for internal coordinate optimizations
359
------------------------------------------------------
361
Cartesian geometry and possibly gradient in a.u. with masses
362
6.0 12.00000000 -0.0001120126 -0.0000000000 0.0000000000
363
1.0 1.00782503 1.7006413771 -0.0000000000 0.0000000000
364
1.0 1.00782503 -0.5664358874 1.6036955327 0.0000000000
365
1.0 1.00782503 -0.5664358874 -0.8018477663 -1.3888410712
366
1.0 1.00782503 -0.5664358874 -0.8018477663 1.3888410712
367
0.0000695763 0.0000000000 0.0000000000
368
-0.2279979640 -0.0000000000 0.0000000000
369
0.0759761292 -0.2149398637 0.0000000000
370
0.0759761292 0.1074699319 0.1861433823
371
0.0759761292 0.1074699319 -0.1861433823
373
Generating simple internals
375
Generating simple internals
377
Simple Internal Coordinates and Values
384
(5 2 1 3) (109.45000000)
385
(6 2 1 4) (109.45000000)
386
(7 2 1 5) (109.45000000)
387
(8 3 1 4) (109.49243293)
388
(9 3 1 5) (109.49243293)
389
(10 4 1 5) (109.49243293)
391
Using simple, possibly redundant, internal coordinates.
393
** Taking normal optimization step. **
395
Current SCF energy before step -40.0715293437
397
Taking geometry step number 1
399
BuB^t Determinant: 2.539134e-14
401
Generating empirical Hessian.
403
Force Constants read from PSIF_OPTKING
405
No BFGS update performed.
407
Scaling displacements by 1.000000
409
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
410
Value Force Displacement New Value
411
1 0.9000000000 1.8784116549 0.1707185397 1.0707185397
412
2 0.9000000000 1.8782027993 0.1706995580 1.0706995580
413
3 0.9000000000 1.8782027993 0.1706995580 1.0706995580
414
4 0.9000000000 1.8782027993 0.1706995580 1.0706995580
415
5 1.9102628663 0.0002552511 0.0003659204 1.9106287868
416
6 1.9102628663 0.0002552511 0.0003659204 1.9106287868
417
7 1.9102628663 0.0002552511 0.0003659204 1.9106287868
418
8 1.9110034607 -0.0002550505 -0.0003656328 1.9106378278
419
9 1.9110034607 -0.0002550505 -0.0003656328 1.9106378278
420
10 1.9110034607 -0.0002550505 -0.0003656328 1.9106378278
421
MAX force: 1.8784116549 RMS force: 1.1879127915
423
Back-transformation to cartesian coordinates...
424
Iter RMS Delta(dx) RMS Delta(dq)
425
2 0.088151424808 0.000045131814
426
3 0.000023634552 0.000000055065
427
4 0.000000001017 0.000000055038
428
Convergence to displaced geometry took 4 iterations.
430
New Cartesian Geometry in a.u.
431
6.0 -0.0000038814 -0.0000000000 0.0000000000
432
1.0 2.0233607696 0.0000000000 0.0000000000
433
1.0 -0.6744381848 1.9076157174 -0.0000000000
434
1.0 -0.6744381848 -0.9538078587 -1.6520436719
435
1.0 -0.6744381848 -0.9538078587 1.6520436719
437
Geometry written to chkpt
439
******** OPTKING execution completed ********
441
******************************************************************************
442
tstart called on diadem.giga.net
443
Fri Apr 23 14:42:02 2004
445
--------------------------------------------
446
CINTS: An integrals program written in C
447
Justin T. Fermann and Edward F. Valeev
448
--------------------------------------------
453
Integral tolerance = 1e-15
454
Max. memory to use = 2500000 double words
455
Number of threads = 1
456
LIBINT's real type length = 64 bit
458
-CALCULATION CONSTANTS:
459
Label = DZP SCF optimization of CH4
461
Number of atomic orbitals = 36
462
Number of symmetry orbitals = 36
463
Maximum AM in the basis = 2
465
-SYMMETRY INFORMATION;
466
Computational point group = Cs
469
Wrote 107645 two-electron integrals to IWL file 33
471
******************************************************************************
472
tstop called on diadem.giga.net
473
Fri Apr 23 14:42:05 2004
475
user time = 0.11 seconds = 0.00 minutes
476
system time = 0.10 seconds = 0.00 minutes
477
total time = 3 seconds = 0.05 minutes
478
******************************************************************************
479
tstart called on diadem.giga.net
480
Fri Apr 23 14:42:05 2004
483
------------------------------------------
485
CSCF3.0: An SCF program written in C
487
Written by too many people to mention here
489
------------------------------------------
491
I think the multiplicity is 1.
492
If this is wrong, please specify the MULTP keyword
494
label = DZP SCF optimization of CH4
505
nuclear repulsion energy 13.6775160938566
507
using old vector from file30 as initial guess
508
energy from old vector: -40.07152934
510
level shift = 0.100000
511
diis scale factor = 1.000000
512
iterations before extrapolation = 0
513
6 error matrices will be kept
515
keeping integrals in 1226256 bytes of core
517
The lowest eigenvalue of the overlap matrix was 1.061909e-02
520
Reading Occupations from file30
522
Symmetry block: Ap App
526
reading integrals in the IWL format from files 33,35,36,37
527
wrote 69523 integrals to file92
529
iter total energy delta E delta P diiser
530
1 -40.1792350521 5.385675e+01 0.000000e+00 0.000000e+00
531
2 -40.2037696826 2.453463e-02 8.947817e-04 8.970897e-02
532
3 -40.2054821615 1.712479e-03 2.146341e-04 2.527462e-02
533
4 -40.2056231621 1.410006e-04 5.726249e-05 5.008320e-03
534
5 -40.2056251310 1.968871e-06 7.615275e-06 7.176789e-04
535
6 -40.2056251538 2.284270e-08 1.193582e-06 7.749812e-05
536
7 -40.2056251538 2.180656e-11 5.894586e-08 2.078448e-06
537
8 -40.2056251538 7.105427e-14 3.902464e-09 7.503425e-08
538
9 -40.2056251538 7.105427e-15 1.008262e-09 1.981708e-08
539
10 -40.2056251538 0.000000e+00 1.613867e-10 3.689048e-09
540
11 -40.2056251538 -7.105427e-15 2.658249e-11 1.102676e-09
541
12 -40.2056251538 7.105427e-15 1.769186e-12 1.196979e-10
542
13 -40.2056251538 0.000000e+00 4.963503e-13 2.213570e-11
543
14 -40.2056251538 0.000000e+00 4.988517e-14 2.765975e-12
545
No phase correction possible.
547
Orbital energies (a.u.):
549
Doubly occupied orbitals
550
1Ap -11.203419 2Ap -0.948537 3Ap -0.547175
551
1App -0.547175 4Ap -0.547169
555
5Ap 0.302905 6Ap 0.315414 2App 0.315415
556
7Ap 0.315415 8Ap 0.486302 9Ap 0.486305
557
3App 0.486305 10Ap 0.975907 11Ap 1.224584
558
12Ap 1.225928 4App 1.225933 13Ap 1.225933
559
14Ap 1.258038 5App 1.258038 6App 1.741953
560
15Ap 1.741953 7App 1.741956 16Ap 1.951610
561
17Ap 1.951611 8App 1.951611 18Ap 2.440027
562
9App 2.440044 19Ap 2.440044 10App 2.774003
563
20Ap 2.774003 21Ap 2.874340 22Ap 3.237559
564
23Ap 3.237592 11App 3.237592 24Ap 4.422384
568
SCF total energy = -40.205625153830
569
kinetic energy = 40.227570048662
570
nuc. attr. energy = -120.406901193477
571
elec. rep. energy = 39.973705990985
572
potential energy = -80.433195202493
573
virial theorem = 2.000545816531
574
wavefunction norm = 1.000000000000
575
******************************************************************************
576
tstop called on diadem.giga.net
577
Fri Apr 23 14:42:06 2004
579
user time = 0.05 seconds = 0.00 minutes
580
system time = 0.01 seconds = 0.00 minutes
581
total time = 1 seconds = 0.02 minutes
582
******************************************************************************
583
tstart called on diadem.giga.net
584
Fri Apr 23 14:42:06 2004
586
--------------------------------------------
587
CINTS: An integrals program written in C
588
Justin T. Fermann and Edward F. Valeev
589
--------------------------------------------
594
Integral tolerance = 1e-15
595
Max. memory to use = 2500000 double words
596
Number of threads = 1
597
LIBINT's real type length = 64 bit
599
-CALCULATION CONSTANTS:
600
Label = DZP SCF optimization of CH4
602
Number of atomic orbitals = 36
603
Number of symmetry orbitals = 36
604
Maximum AM in the basis = 2
606
-SYMMETRY INFORMATION;
607
Computational point group = Cs
609
Rotational invariance condition satisfied.
610
|X cross Grad| = 0.000000000001 (it is the accuracy of the computed forces)
614
-SCF forces in the reference frame (a.u.):
616
------ ----------------- ----------------- -----------------
617
1 -0.000015008669 -0.000000000000 0.000000000000
618
2 -0.011522066440 -0.000000000000 0.000000000000
619
3 0.003845691703 -0.010876474197 0.000000000000
620
4 0.003845691703 0.005438237099 0.009419302959
621
5 0.003845691703 0.005438237099 -0.009419302959
623
******************************************************************************
624
tstop called on diadem.giga.net
625
Fri Apr 23 14:42:07 2004
627
user time = 0.47 seconds = 0.01 minutes
628
system time = 0.01 seconds = 0.00 minutes
629
total time = 1 seconds = 0.02 minutes
631
------------------------------------------------------
632
OPTKING: for internal coordinate optimizations
633
------------------------------------------------------
635
Cartesian geometry and possibly gradient in a.u. with masses
636
6.0 12.00000000 -0.0000038814 -0.0000000000 0.0000000000
637
1.0 1.00782503 2.0233607696 0.0000000000 0.0000000000
638
1.0 1.00782503 -0.6744381848 1.9076157174 -0.0000000000
639
1.0 1.00782503 -0.6744381848 -0.9538078587 -1.6520436719
640
1.0 1.00782503 -0.6744381848 -0.9538078587 1.6520436719
641
-0.0000150087 -0.0000000000 0.0000000000
642
-0.0115220664 -0.0000000000 0.0000000000
643
0.0038456917 -0.0108764742 0.0000000000
644
0.0038456917 0.0054382371 0.0094193030
645
0.0038456917 0.0054382371 -0.0094193030
647
Simple Internal Coordinates and Values
654
(5 2 1 3) (109.47096163)
655
(6 2 1 4) (109.47096163)
656
(7 2 1 5) (109.47096163)
657
(8 3 1 4) (109.47147964)
658
(9 3 1 5) (109.47147964)
659
(10 4 1 5) (109.47147964)
661
** Taking normal optimization step. **
663
Current SCF energy before step -40.2056251538
665
Taking geometry step number 2
667
BuB^t Determinant: 1.733033e-14
669
Force Constants read from PSIF_OPTKING
671
Performing BFGS Hessian update with previous 1 gradient(s).
673
Scaling displacements by 1.000000
675
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
676
Value Force Displacement New Value
677
1 1.0707185397 0.0949270928 0.0090870919 1.0798056316
678
2 1.0706995580 0.0950446512 0.0090983454 1.0797979034
679
3 1.0706995580 0.0950446512 0.0090983454 1.0797979034
680
4 1.0706995580 0.0950446512 0.0090983454 1.0797979034
681
5 1.9106287157 0.0000013834 0.0000020906 1.9106308063
682
6 1.9106287157 0.0000013834 0.0000020906 1.9106308063
683
7 1.9106287157 0.0000013834 0.0000020906 1.9106308063
684
8 1.9106377568 -0.0000013834 -0.0000020906 1.9106356662
685
9 1.9106377568 -0.0000013834 -0.0000020906 1.9106356662
686
10 1.9106377568 -0.0000013834 -0.0000020906 1.9106356662
687
MAX force: 0.0950446512 RMS force: 0.0600929365
689
Back-transformation to cartesian coordinates...
690
Iter RMS Delta(dx) RMS Delta(dq)
691
2 0.004696913096 0.000000013643
692
3 0.000000007204 0.000000000002
693
Convergence to displaced geometry took 3 iterations.
695
New Cartesian Geometry in a.u.
696
6.0 -0.0000017998 0.0000000000 0.0000000000
697
1.0 2.0405349650 -0.0000000000 0.0000000000
698
1.0 -0.6801711785 1.9238243953 -0.0000000000
699
1.0 -0.6801711785 -0.9619121976 -1.6660807987
700
1.0 -0.6801711785 -0.9619121976 1.6660807987
702
Geometry written to chkpt
704
******** OPTKING execution completed ********
706
******************************************************************************
707
tstart called on diadem.giga.net
708
Fri Apr 23 14:42:07 2004
710
--------------------------------------------
711
CINTS: An integrals program written in C
712
Justin T. Fermann and Edward F. Valeev
713
--------------------------------------------
718
Integral tolerance = 1e-15
719
Max. memory to use = 2500000 double words
720
Number of threads = 1
721
LIBINT's real type length = 64 bit
723
-CALCULATION CONSTANTS:
724
Label = DZP SCF optimization of CH4
726
Number of atomic orbitals = 36
727
Number of symmetry orbitals = 36
728
Maximum AM in the basis = 2
730
-SYMMETRY INFORMATION;
731
Computational point group = Cs
734
Wrote 110154 two-electron integrals to IWL file 33
736
******************************************************************************
737
tstop called on diadem.giga.net
738
Fri Apr 23 14:42:07 2004
740
user time = 0.12 seconds = 0.00 minutes
741
system time = 0.01 seconds = 0.00 minutes
742
total time = 0 seconds = 0.00 minutes
743
******************************************************************************
744
tstart called on diadem.giga.net
745
Fri Apr 23 14:42:07 2004
748
------------------------------------------
750
CSCF3.0: An SCF program written in C
752
Written by too many people to mention here
754
------------------------------------------
756
I think the multiplicity is 1.
757
If this is wrong, please specify the MULTP keyword
759
label = DZP SCF optimization of CH4
770
nuclear repulsion energy 13.5623055869477
772
using old vector from file30 as initial guess
773
energy from old vector: -40.20562515
775
level shift = 0.100000
776
diis scale factor = 1.000000
777
iterations before extrapolation = 0
778
6 error matrices will be kept
780
keeping integrals in 1226256 bytes of core
782
The lowest eigenvalue of the overlap matrix was 1.102756e-02
785
Reading Occupations from file30
787
Symmetry block: Ap App
791
reading integrals in the IWL format from files 33,35,36,37
792
wrote 69896 integrals to file92
794
iter total energy delta E delta P diiser
795
1 -40.2061245710 5.376843e+01 0.000000e+00 0.000000e+00
796
2 -40.2061724234 4.785244e-05 4.016916e-05 2.948631e-03
797
3 -40.2061762264 3.802981e-06 9.539318e-06 1.075159e-03
798
4 -40.2061764765 2.501304e-07 2.430508e-06 2.013264e-04
799
5 -40.2061764796 3.053913e-09 3.919465e-07 2.268863e-05
800
6 -40.2061764797 7.305800e-11 1.032565e-07 2.420345e-06
801
7 -40.2061764797 1.001865e-12 1.368744e-08 2.813914e-07
802
8 -40.2061764797 1.421085e-14 1.519950e-09 4.437942e-08
803
9 -40.2061764797 0.000000e+00 5.847078e-11 3.720602e-09
804
10 -40.2061764797 0.000000e+00 4.702625e-12 2.046313e-10
805
11 -40.2061764797 0.000000e+00 1.092905e-12 5.109407e-11
806
12 -40.2061764797 -7.105427e-15 2.212758e-13 7.208649e-12
807
13 -40.2061764797 0.000000e+00 2.813557e-14 1.165761e-12
809
No phase correction possible.
811
Orbital energies (a.u.):
813
Doubly occupied orbitals
814
1Ap -11.207679 2Ap -0.944709 3Ap -0.544851
815
1App -0.544851 4Ap -0.544848
819
5Ap 0.300377 6Ap 0.314552 2App 0.314553
820
7Ap 0.314553 8Ap 0.484401 9Ap 0.484402
821
3App 0.484402 10Ap 0.975437 11Ap 1.215375
822
12Ap 1.224579 4App 1.224582 13Ap 1.224582
823
5App 1.258263 14Ap 1.258263 15Ap 1.734241
824
6App 1.734241 7App 1.734241 16Ap 1.941781
825
8App 1.941781 17Ap 1.941781 18Ap 2.425467
826
9App 2.425475 19Ap 2.425475 20Ap 2.759234
827
10App 2.759234 21Ap 2.853060 22Ap 3.213562
828
23Ap 3.213575 11App 3.213575 24Ap 4.418709
832
SCF total energy = -40.206176479673
833
kinetic energy = 40.176065980422
834
nuc. attr. energy = -120.139152402135
835
elec. rep. energy = 39.756909942039
836
potential energy = -80.382242460095
837
virial theorem = 1.999251097670
838
wavefunction norm = 1.000000000000
839
******************************************************************************
840
tstop called on diadem.giga.net
841
Fri Apr 23 14:42:07 2004
843
user time = 0.07 seconds = 0.00 minutes
844
system time = 0.00 seconds = 0.00 minutes
845
total time = 0 seconds = 0.00 minutes
846
******************************************************************************
847
tstart called on diadem.giga.net
848
Fri Apr 23 14:42:07 2004
850
--------------------------------------------
851
CINTS: An integrals program written in C
852
Justin T. Fermann and Edward F. Valeev
853
--------------------------------------------
858
Integral tolerance = 1e-15
859
Max. memory to use = 2500000 double words
860
Number of threads = 1
861
LIBINT's real type length = 64 bit
863
-CALCULATION CONSTANTS:
864
Label = DZP SCF optimization of CH4
866
Number of atomic orbitals = 36
867
Number of symmetry orbitals = 36
868
Maximum AM in the basis = 2
870
-SYMMETRY INFORMATION;
871
Computational point group = Cs
873
Rotational invariance condition satisfied.
874
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
878
-SCF forces in the reference frame (a.u.):
880
------ ----------------- ----------------- -----------------
881
1 -0.000006026613 -0.000000000000 0.000000000000
882
2 -0.004557296386 -0.000000000000 0.000000000000
883
3 0.001521107666 -0.004301752851 0.000000000000
884
4 0.001521107666 0.002150876426 0.003725427250
885
5 0.001521107666 0.002150876426 -0.003725427250
887
******************************************************************************
888
tstop called on diadem.giga.net
889
Fri Apr 23 14:42:08 2004
891
user time = 0.46 seconds = 0.01 minutes
892
system time = 0.02 seconds = 0.00 minutes
893
total time = 1 seconds = 0.02 minutes
895
------------------------------------------------------
896
OPTKING: for internal coordinate optimizations
897
------------------------------------------------------
899
Cartesian geometry and possibly gradient in a.u. with masses
900
6.0 12.00000000 -0.0000017998 0.0000000000 0.0000000000
901
1.0 1.00782503 2.0405349650 -0.0000000000 0.0000000000
902
1.0 1.00782503 -0.6801711785 1.9238243953 -0.0000000000
903
1.0 1.00782503 -0.6801711785 -0.9619121976 -1.6660807987
904
1.0 1.00782503 -0.6801711785 -0.9619121976 1.6660807987
905
-0.0000060266 -0.0000000000 0.0000000000
906
-0.0045572964 -0.0000000000 0.0000000000
907
0.0015211077 -0.0043017529 0.0000000000
908
0.0015211077 0.0021508764 0.0037254273
909
0.0015211077 0.0021508764 -0.0037254273
911
Simple Internal Coordinates and Values
918
(5 2 1 3) (109.47108141)
919
(6 2 1 4) (109.47108141)
920
(7 2 1 5) (109.47108141)
921
(8 3 1 4) (109.47135986)
922
(9 3 1 5) (109.47135986)
923
(10 4 1 5) (109.47135986)
925
** Taking normal optimization step. **
927
Current SCF energy before step -40.2061764797
929
Taking geometry step number 3
931
BuB^t Determinant: 1.975457e-14
933
Force Constants read from PSIF_OPTKING
935
Performing BFGS Hessian update with previous 2 gradient(s).
937
Scaling displacements by 1.000000
939
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
940
Value Force Displacement New Value
941
1 1.0798056316 0.0375462943 0.0059458878 1.0857515195
942
2 1.0797979034 0.0375913682 0.0059530372 1.0857509406
943
3 1.0797979034 0.0375913682 0.0059530372 1.0857509406
944
4 1.0797979034 0.0375913682 0.0059530372 1.0857509406
945
5 1.9106308063 0.0000009231 0.0000022593 1.9106330656
946
6 1.9106308063 0.0000009231 0.0000022593 1.9106330656
947
7 1.9106308063 0.0000009231 0.0000022593 1.9106330656
948
8 1.9106356662 -0.0000009231 -0.0000022593 1.9106334069
949
9 1.9106356662 -0.0000009231 -0.0000022593 1.9106334069
950
10 1.9106356662 -0.0000009231 -0.0000022593 1.9106334069
951
MAX force: 0.0375913682 RMS force: 0.0237677452
953
Back-transformation to cartesian coordinates...
954
Iter RMS Delta(dx) RMS Delta(dq)
955
2 0.003073212603 0.000000009593
956
3 0.000000005094 0.000000000002
957
Convergence to displaced geometry took 3 iterations.
959
New Cartesian Geometry in a.u.
960
6.0 -0.0000001310 0.0000000000 0.0000000000
961
1.0 2.0517727325 -0.0000000000 0.0000000000
962
1.0 -0.6839237241 1.9344290924 -0.0000000000
963
1.0 -0.6839237241 -0.9672145462 -1.6752647359
964
1.0 -0.6839237241 -0.9672145462 1.6752647359
966
Geometry written to chkpt
968
******** OPTKING execution completed ********
970
******************************************************************************
971
tstart called on diadem.giga.net
972
Fri Apr 23 14:42:08 2004
974
--------------------------------------------
975
CINTS: An integrals program written in C
976
Justin T. Fermann and Edward F. Valeev
977
--------------------------------------------
982
Integral tolerance = 1e-15
983
Max. memory to use = 2500000 double words
984
Number of threads = 1
985
LIBINT's real type length = 64 bit
987
-CALCULATION CONSTANTS:
988
Label = DZP SCF optimization of CH4
990
Number of atomic orbitals = 36
991
Number of symmetry orbitals = 36
992
Maximum AM in the basis = 2
994
-SYMMETRY INFORMATION;
995
Computational point group = Cs
998
Wrote 110144 two-electron integrals to IWL file 33
1000
******************************************************************************
1001
tstop called on diadem.giga.net
1002
Fri Apr 23 14:42:08 2004
1004
user time = 0.11 seconds = 0.00 minutes
1005
system time = 0.05 seconds = 0.00 minutes
1006
total time = 0 seconds = 0.00 minutes
1007
******************************************************************************
1008
tstart called on diadem.giga.net
1009
Fri Apr 23 14:42:08 2004
1012
------------------------------------------
1014
CSCF3.0: An SCF program written in C
1016
Written by too many people to mention here
1018
------------------------------------------
1020
I think the multiplicity is 1.
1021
If this is wrong, please specify the MULTP keyword
1023
label = DZP SCF optimization of CH4
1034
nuclear repulsion energy 13.4879674899289
1036
using old vector from file30 as initial guess
1037
energy from old vector: -40.20617648
1039
level shift = 0.100000
1040
diis scale factor = 1.000000
1041
iterations before extrapolation = 0
1042
6 error matrices will be kept
1044
keeping integrals in 1226256 bytes of core
1046
The lowest eigenvalue of the overlap matrix was 1.129904e-02
1049
Reading Occupations from file30
1051
Symmetry block: Ap App
1055
reading integrals in the IWL format from files 33,35,36,37
1056
wrote 70021 integrals to file92
1058
iter total energy delta E delta P diiser
1059
1 -40.2062608358 5.369423e+01 0.000000e+00 0.000000e+00
1060
2 -40.2062808675 2.003173e-05 2.595904e-05 1.864423e-03
1061
3 -40.2062824778 1.610364e-06 6.190641e-06 6.944353e-04
1062
4 -40.2062825847 1.068888e-07 1.588589e-06 1.317989e-04
1063
5 -40.2062825860 1.308649e-09 2.617951e-07 1.446302e-05
1064
6 -40.2062825861 3.180389e-11 6.856307e-08 1.564975e-06
1065
7 -40.2062825861 4.405365e-13 8.994523e-09 1.853550e-07
1066
8 -40.2062825861 0.000000e+00 9.858962e-10 2.946066e-08
1067
9 -40.2062825861 7.105427e-15 3.816516e-11 2.399839e-09
1068
10 -40.2062825861 -7.105427e-15 3.025404e-12 1.320631e-10
1069
11 -40.2062825861 0.000000e+00 7.206617e-13 3.416893e-11
1070
12 -40.2062825861 7.105427e-15 1.452501e-13 4.648936e-12
1071
13 -40.2062825861 -7.105427e-15 1.853068e-14 7.991355e-13
1073
No phase correction possible.
1075
Orbital energies (a.u.):
1077
Doubly occupied orbitals
1078
1Ap -11.210461 2Ap -0.942228 3Ap -0.543340
1079
1App -0.543340 4Ap -0.543340
1083
5Ap 0.298690 6Ap 0.313941 2App 0.313941
1084
7Ap 0.313941 8Ap 0.483218 9Ap 0.483218
1085
3App 0.483218 10Ap 0.975074 11Ap 1.209467
1086
12Ap 1.223696 4App 1.223697 13Ap 1.223697
1087
14Ap 1.258458 5App 1.258458 15Ap 1.729310
1088
6App 1.729310 7App 1.729310 16Ap 1.935425
1089
17Ap 1.935425 8App 1.935425 18Ap 2.415969
1090
9App 2.415969 19Ap 2.415969 20Ap 2.749593
1091
10App 2.749593 21Ap 2.839468 22Ap 3.198330
1092
23Ap 3.198331 11App 3.198331 24Ap 4.416126
1096
SCF total energy = -40.206282586074
1097
kinetic energy = 40.142977223695
1098
nuc. attr. energy = -119.966061820403
1099
elec. rep. energy = 39.616802010634
1100
potential energy = -80.349259809769
1101
virial theorem = 1.998425485812
1102
wavefunction norm = 1.000000000000
1103
******************************************************************************
1104
tstop called on diadem.giga.net
1105
Fri Apr 23 14:42:08 2004
1107
user time = 0.06 seconds = 0.00 minutes
1108
system time = 0.01 seconds = 0.00 minutes
1109
total time = 0 seconds = 0.00 minutes
1110
******************************************************************************
1111
tstart called on diadem.giga.net
1112
Fri Apr 23 14:42:08 2004
1114
--------------------------------------------
1115
CINTS: An integrals program written in C
1116
Justin T. Fermann and Edward F. Valeev
1117
--------------------------------------------
1122
Integral tolerance = 1e-15
1123
Max. memory to use = 2500000 double words
1124
Number of threads = 1
1125
LIBINT's real type length = 64 bit
1127
-CALCULATION CONSTANTS:
1128
Label = DZP SCF optimization of CH4
1130
Number of atomic orbitals = 36
1131
Number of symmetry orbitals = 36
1132
Maximum AM in the basis = 2
1134
-SYMMETRY INFORMATION;
1135
Computational point group = Cs
1136
Number of irreps = 2
1137
Rotational invariance condition satisfied.
1138
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1142
-SCF forces in the reference frame (a.u.):
1144
------ ----------------- ----------------- -----------------
1145
1 -0.000000435674 0.000000000000 0.000000000000
1146
2 -0.000178882261 -0.000000000000 0.000000000000
1147
3 0.000059772645 -0.000169021216 0.000000000000
1148
4 0.000059772645 0.000084510608 0.000146376667
1149
5 0.000059772645 0.000084510608 -0.000146376667
1151
******************************************************************************
1152
tstop called on diadem.giga.net
1153
Fri Apr 23 14:42:08 2004
1155
user time = 0.46 seconds = 0.01 minutes
1156
system time = 0.01 seconds = 0.00 minutes
1157
total time = 0 seconds = 0.00 minutes
1159
------------------------------------------------------
1160
OPTKING: for internal coordinate optimizations
1161
------------------------------------------------------
1163
Cartesian geometry and possibly gradient in a.u. with masses
1164
6.0 12.00000000 -0.0000001310 0.0000000000 0.0000000000
1165
1.0 1.00782503 2.0517727325 -0.0000000000 0.0000000000
1166
1.0 1.00782503 -0.6839237241 1.9344290924 -0.0000000000
1167
1.0 1.00782503 -0.6839237241 -0.9672145462 -1.6752647359
1168
1.0 1.00782503 -0.6839237241 -0.9672145462 1.6752647359
1169
-0.0000004357 0.0000000000 0.0000000000
1170
-0.0001788823 -0.0000000000 0.0000000000
1171
0.0000597726 -0.0001690212 0.0000000000
1172
0.0000597726 0.0000845106 0.0001463767
1173
0.0000597726 0.0000845106 -0.0001463767
1175
Simple Internal Coordinates and Values
1177
(1 1 2) (1.08575152)
1178
(2 1 3) (1.08575094)
1179
(3 1 4) (1.08575094)
1180
(4 1 5) (1.08575094)
1182
(5 2 1 3) (109.47121085)
1183
(6 2 1 4) (109.47121085)
1184
(7 2 1 5) (109.47121085)
1185
(8 3 1 4) (109.47123041)
1186
(9 3 1 5) (109.47123041)
1187
(10 4 1 5) (109.47123041)
1189
** Taking normal optimization step. **
1191
Current SCF energy before step -40.2062825861
1193
Taking geometry step number 4
1195
BuB^t Determinant: 4.307909e-14
1197
Force Constants read from PSIF_OPTKING
1199
Performing BFGS Hessian update with previous 3 gradient(s).
1201
Scaling displacements by 1.000000
1203
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1204
Value Force Displacement New Value
1205
1 1.0857515195 0.0014737611 0.0002430087 1.0859945281
1206
2 1.0857509406 0.0014770292 0.0002434426 1.0859943833
1207
3 1.0857509406 0.0014770292 0.0002434426 1.0859943833
1208
4 1.0857509406 0.0014770292 0.0002434426 1.0859943833
1209
5 1.9106330656 0.0000000618 0.0000001305 1.9106331960
1210
6 1.9106330656 0.0000000618 0.0000001305 1.9106331960
1211
7 1.9106330656 0.0000000618 0.0000001305 1.9106331960
1212
8 1.9106334069 -0.0000000618 -0.0000001305 1.9106332765
1213
9 1.9106334069 -0.0000000618 -0.0000001305 1.9106332765
1214
10 1.9106334069 -0.0000000618 -0.0000001305 1.9106332765
1215
MAX force: 0.0014770292 RMS force: 0.0009336390
1217
Back-transformation to cartesian coordinates...
1218
Iter RMS Delta(dx) RMS Delta(dq)
1219
2 0.000125657248 0.000000000023
1220
3 0.000000000012 0.000000000000
1221
Convergence to displaced geometry took 3 iterations.
1223
New Cartesian Geometry in a.u.
1224
6.0 -0.0000000319 0.0000000000 0.0000000000
1225
1.0 2.0522320514 -0.0000000000 0.0000000000
1226
1.0 -0.6840772239 1.9348627330 -0.0000000000
1227
1.0 -0.6840772239 -0.9674313665 -1.6756402796
1228
1.0 -0.6840772239 -0.9674313665 1.6756402796
1230
Geometry written to chkpt
1232
******** OPTKING execution completed ********
1234
******************************************************************************
1235
tstart called on diadem.giga.net
1236
Fri Apr 23 14:42:08 2004
1238
--------------------------------------------
1239
CINTS: An integrals program written in C
1240
Justin T. Fermann and Edward F. Valeev
1241
--------------------------------------------
1246
Integral tolerance = 1e-15
1247
Max. memory to use = 2500000 double words
1248
Number of threads = 1
1249
LIBINT's real type length = 64 bit
1251
-CALCULATION CONSTANTS:
1252
Label = DZP SCF optimization of CH4
1254
Number of atomic orbitals = 36
1255
Number of symmetry orbitals = 36
1256
Maximum AM in the basis = 2
1258
-SYMMETRY INFORMATION;
1259
Computational point group = Cs
1260
Number of irreps = 2
1262
Wrote 110106 two-electron integrals to IWL file 33
1264
******************************************************************************
1265
tstop called on diadem.giga.net
1266
Fri Apr 23 14:42:09 2004
1268
user time = 0.10 seconds = 0.00 minutes
1269
system time = 0.04 seconds = 0.00 minutes
1270
total time = 1 seconds = 0.02 minutes
1271
******************************************************************************
1272
tstart called on diadem.giga.net
1273
Fri Apr 23 14:42:09 2004
1276
------------------------------------------
1278
CSCF3.0: An SCF program written in C
1280
Written by too many people to mention here
1282
------------------------------------------
1284
I think the multiplicity is 1.
1285
If this is wrong, please specify the MULTP keyword
1287
label = DZP SCF optimization of CH4
1298
nuclear repulsion energy 13.4849452984469
1300
using old vector from file30 as initial guess
1301
energy from old vector: -40.20628259
1303
level shift = 0.100000
1304
diis scale factor = 1.000000
1305
iterations before extrapolation = 0
1306
6 error matrices will be kept
1308
keeping integrals in 1226256 bytes of core
1310
The lowest eigenvalue of the overlap matrix was 1.131021e-02
1313
Reading Occupations from file30
1315
Symmetry block: Ap App
1319
reading integrals in the IWL format from files 33,35,36,37
1320
wrote 69958 integrals to file92
1322
iter total energy delta E delta P diiser
1323
1 -40.2062827175 5.369123e+01 0.000000e+00 0.000000e+00
1324
2 -40.2062827507 3.316431e-08 1.055814e-06 7.501883e-05
1325
3 -40.2062827534 2.674071e-09 2.519777e-07 2.822602e-05
1326
4 -40.2062827535 1.767191e-10 6.463436e-08 5.351678e-06
1327
5 -40.2062827535 2.167155e-12 1.077372e-08 5.826457e-07
1328
6 -40.2062827535 5.684342e-14 2.831477e-09 6.287939e-08
1329
7 -40.2062827535 7.105427e-15 3.718929e-10 7.649007e-09
1330
8 -40.2062827535 0.000000e+00 3.968862e-11 1.214699e-09
1331
9 -40.2062827535 -7.105427e-15 1.579233e-12 9.722212e-11
1332
10 -40.2062827535 7.105427e-15 1.227771e-13 5.185813e-12
1333
11 -40.2062827535 -7.105427e-15 2.861872e-14 1.420860e-12
1335
Correcting phases of orbitals.
1337
Orbital energies (a.u.):
1339
Doubly occupied orbitals
1340
1Ap -11.210574 2Ap -0.942127 3Ap -0.543278
1341
1App -0.543278 4Ap -0.543278
1345
5Ap 0.298620 6Ap 0.313916 2App 0.313916
1346
7Ap 0.313916 8Ap 0.483171 9Ap 0.483171
1347
3App 0.483171 10Ap 0.975059 11Ap 1.209227
1348
12Ap 1.223660 4App 1.223660 13Ap 1.223660
1349
5App 1.258467 14Ap 1.258467 15Ap 1.729111
1350
6App 1.729111 7App 1.729111 16Ap 1.935166
1351
17Ap 1.935166 8App 1.935166 18Ap 2.415581
1352
9App 2.415581 19Ap 2.415581 20Ap 2.749199
1353
10App 2.749199 21Ap 2.838918 22Ap 3.197715
1354
23Ap 3.197715 11App 3.197715 24Ap 4.416017
1358
SCF total energy = -40.206282753530
1359
kinetic energy = 40.141634455153
1360
nuc. attr. energy = -119.959019502098
1361
elec. rep. energy = 39.611102293415
1362
potential energy = -80.347917208683
1363
virial theorem = 1.998392084671
1364
wavefunction norm = 1.000000000000
1365
******************************************************************************
1366
tstop called on diadem.giga.net
1367
Fri Apr 23 14:42:09 2004
1369
user time = 0.04 seconds = 0.00 minutes
1370
system time = 0.03 seconds = 0.00 minutes
1371
total time = 0 seconds = 0.00 minutes
1372
******************************************************************************
1373
tstart called on diadem.giga.net
1374
Fri Apr 23 14:42:09 2004
1376
--------------------------------------------
1377
CINTS: An integrals program written in C
1378
Justin T. Fermann and Edward F. Valeev
1379
--------------------------------------------
1384
Integral tolerance = 1e-15
1385
Max. memory to use = 2500000 double words
1386
Number of threads = 1
1387
LIBINT's real type length = 64 bit
1389
-CALCULATION CONSTANTS:
1390
Label = DZP SCF optimization of CH4
1392
Number of atomic orbitals = 36
1393
Number of symmetry orbitals = 36
1394
Maximum AM in the basis = 2
1396
-SYMMETRY INFORMATION;
1397
Computational point group = Cs
1398
Number of irreps = 2
1399
Rotational invariance condition satisfied.
1400
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1404
-SCF forces in the reference frame (a.u.):
1406
------ ----------------- ----------------- -----------------
1407
1 -0.000000108111 0.000000000000 0.000000000000
1408
2 -0.000002867182 -0.000000000000 0.000000000000
1409
3 0.000000991764 -0.000002795794 0.000000000000
1410
4 0.000000991764 0.000001397897 0.000002421229
1411
5 0.000000991764 0.000001397897 -0.000002421229
1413
******************************************************************************
1414
tstop called on diadem.giga.net
1415
Fri Apr 23 14:42:09 2004
1417
user time = 0.46 seconds = 0.01 minutes
1418
system time = 0.02 seconds = 0.00 minutes
1419
total time = 0 seconds = 0.00 minutes
1421
------------------------------------------------------
1422
OPTKING: for internal coordinate optimizations
1423
------------------------------------------------------
1425
Cartesian geometry and possibly gradient in a.u. with masses
1426
6.0 12.00000000 -0.0000000319 0.0000000000 0.0000000000
1427
1.0 1.00782503 2.0522320514 -0.0000000000 0.0000000000
1428
1.0 1.00782503 -0.6840772239 1.9348627330 -0.0000000000
1429
1.0 1.00782503 -0.6840772239 -0.9674313665 -1.6756402796
1430
1.0 1.00782503 -0.6840772239 -0.9674313665 1.6756402796
1431
-0.0000001081 0.0000000000 0.0000000000
1432
-0.0000028672 -0.0000000000 0.0000000000
1433
0.0000009918 -0.0000027958 0.0000000000
1434
0.0000009918 0.0000013979 0.0000024212
1435
0.0000009918 0.0000013979 -0.0000024212
1437
Simple Internal Coordinates and Values
1439
(1 1 2) (1.08599453)
1440
(2 1 3) (1.08599438)
1441
(3 1 4) (1.08599438)
1442
(4 1 5) (1.08599438)
1444
(5 2 1 3) (109.47121833)
1445
(6 2 1 4) (109.47121833)
1446
(7 2 1 5) (109.47121833)
1447
(8 3 1 4) (109.47122294)
1448
(9 3 1 5) (109.47122294)
1449
(10 4 1 5) (109.47122294)
1451
** Taking normal optimization step. **
1453
Current SCF energy before step -40.2062827535
1455
Taking geometry step number 5
1457
BuB^t Determinant: 1.543800e-14
1459
Force Constants read from PSIF_OPTKING
1461
Performing BFGS Hessian update with previous 4 gradient(s).
1463
Scaling displacements by 1.000000
1465
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1466
Value Force Displacement New Value
1467
1 1.0859945281 0.0000236219 0.0000040032 1.0859985313
1468
2 1.0859943833 0.0000244401 0.0000040811 1.0859984644
1469
3 1.0859943833 0.0000244401 0.0000040811 1.0859984644
1470
4 1.0859943833 0.0000244401 0.0000040811 1.0859984644
1471
5 1.9106331960 0.0000000139 0.0000000210 1.9106332170
1472
6 1.9106331960 0.0000000139 0.0000000210 1.9106332170
1473
7 1.9106331960 0.0000000139 0.0000000210 1.9106332170
1474
8 1.9106332765 -0.0000000139 -0.0000000210 1.9106332555
1475
9 1.9106332765 -0.0000000139 -0.0000000210 1.9106332555
1476
10 1.9106332765 -0.0000000139 -0.0000000210 1.9106332555
1477
MAX force: 0.0000244401 RMS force: 0.0000153295
1479
Back-transformation to cartesian coordinates...
1480
Iter RMS Delta(dx) RMS Delta(dq)
1481
2 0.000002097470 0.000000000000
1482
3 0.000000000000 0.000000000000
1483
Convergence to displaced geometry took 3 iterations.
1485
New Cartesian Geometry in a.u.
1486
6.0 -0.0000000150 0.0000000000 0.0000000000
1487
1.0 2.0522396332 -0.0000000000 0.0000000000
1488
1.0 -0.6840798183 1.9348699897 -0.0000000000
1489
1.0 -0.6840798183 -0.9674349948 -1.6756465641
1490
1.0 -0.6840798183 -0.9674349948 1.6756465641
1492
Geometry written to chkpt
1494
******** OPTKING execution completed ********
1496
******************************************************************************
1497
tstart called on diadem.giga.net
1498
Fri Apr 23 14:42:09 2004
1500
--------------------------------------------
1501
CINTS: An integrals program written in C
1502
Justin T. Fermann and Edward F. Valeev
1503
--------------------------------------------
1508
Integral tolerance = 1e-15
1509
Max. memory to use = 2500000 double words
1510
Number of threads = 1
1511
LIBINT's real type length = 64 bit
1513
-CALCULATION CONSTANTS:
1514
Label = DZP SCF optimization of CH4
1516
Number of atomic orbitals = 36
1517
Number of symmetry orbitals = 36
1518
Maximum AM in the basis = 2
1520
-SYMMETRY INFORMATION;
1521
Computational point group = Cs
1522
Number of irreps = 2
1524
Wrote 110093 two-electron integrals to IWL file 33
1526
******************************************************************************
1527
tstop called on diadem.giga.net
1528
Fri Apr 23 14:42:09 2004
1530
user time = 0.11 seconds = 0.00 minutes
1531
system time = 0.02 seconds = 0.00 minutes
1532
total time = 0 seconds = 0.00 minutes
1533
******************************************************************************
1534
tstart called on diadem.giga.net
1535
Fri Apr 23 14:42:09 2004
1538
------------------------------------------
1540
CSCF3.0: An SCF program written in C
1542
Written by too many people to mention here
1544
------------------------------------------
1546
I think the multiplicity is 1.
1547
If this is wrong, please specify the MULTP keyword
1549
label = DZP SCF optimization of CH4
1560
nuclear repulsion energy 13.4848948650465
1562
using old vector from file30 as initial guess
1563
energy from old vector: -40.20628275
1565
level shift = 0.100000
1566
diis scale factor = 1.000000
1567
iterations before extrapolation = 0
1568
6 error matrices will be kept
1570
keeping integrals in 1226256 bytes of core
1572
The lowest eigenvalue of the overlap matrix was 1.131040e-02
1575
Reading Occupations from file30
1577
Symmetry block: Ap App
1581
reading integrals in the IWL format from files 33,35,36,37
1582
wrote 69952 integrals to file92
1584
iter total energy delta E delta P diiser
1585
1 -40.2062827536 5.369118e+01 0.000000e+00 0.000000e+00
1586
2 -40.2062827536 9.244161e-12 1.760284e-08 1.251370e-06
1587
3 -40.2062827536 7.460699e-13 4.206570e-09 4.710231e-07
1588
4 -40.2062827536 4.263256e-14 1.077436e-09 8.998094e-08
1589
5 -40.2062827536 1.421085e-14 1.803346e-10 9.718551e-09
1590
6 -40.2062827536 0.000000e+00 4.747050e-11 1.047788e-09
1591
7 -40.2062827536 -7.105427e-15 6.240816e-12 1.296151e-10
1592
8 -40.2062827536 0.000000e+00 6.639310e-13 2.036331e-11
1593
9 -40.2062827536 0.000000e+00 2.780951e-14 1.614345e-12
1595
Correcting phases of orbitals.
1597
Orbital energies (a.u.):
1599
Doubly occupied orbitals
1600
1Ap -11.210576 2Ap -0.942125 3Ap -0.543277
1601
1App -0.543277 4Ap -0.543277
1605
5Ap 0.298619 6Ap 0.313915 2App 0.313915
1606
7Ap 0.313915 8Ap 0.483170 9Ap 0.483170
1607
3App 0.483170 10Ap 0.975058 11Ap 1.209223
1608
12Ap 1.223660 4App 1.223660 13Ap 1.223660
1609
5App 1.258467 14Ap 1.258467 15Ap 1.729107
1610
6App 1.729107 7App 1.729107 16Ap 1.935162
1611
17Ap 1.935162 8App 1.935162 18Ap 2.415575
1612
9App 2.415575 19Ap 2.415575 20Ap 2.749193
1613
10App 2.749193 21Ap 2.838909 22Ap 3.197705
1614
23Ap 3.197705 11App 3.197705 24Ap 4.416015
1618
SCF total energy = -40.206282753576
1619
kinetic energy = 40.141612049081
1620
nuc. attr. energy = -119.958901978518
1621
elec. rep. energy = 39.611007175861
1622
potential energy = -80.347894802657
1623
virial theorem = 1.998391527392
1624
wavefunction norm = 1.000000000000
1625
******************************************************************************
1626
tstop called on diadem.giga.net
1627
Fri Apr 23 14:42:09 2004
1629
user time = 0.07 seconds = 0.00 minutes
1630
system time = 0.00 seconds = 0.00 minutes
1631
total time = 0 seconds = 0.00 minutes
1632
******************************************************************************
1633
tstart called on diadem.giga.net
1634
Fri Apr 23 14:42:09 2004
1636
--------------------------------------------
1637
CINTS: An integrals program written in C
1638
Justin T. Fermann and Edward F. Valeev
1639
--------------------------------------------
1644
Integral tolerance = 1e-15
1645
Max. memory to use = 2500000 double words
1646
Number of threads = 1
1647
LIBINT's real type length = 64 bit
1649
-CALCULATION CONSTANTS:
1650
Label = DZP SCF optimization of CH4
1652
Number of atomic orbitals = 36
1653
Number of symmetry orbitals = 36
1654
Maximum AM in the basis = 2
1656
-SYMMETRY INFORMATION;
1657
Computational point group = Cs
1658
Number of irreps = 2
1659
Rotational invariance condition satisfied.
1660
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1664
-SCF forces in the reference frame (a.u.):
1666
------ ----------------- ----------------- -----------------
1667
1 -0.000000050181 -0.000000000000 0.000000000000
1668
2 0.000000032470 -0.000000000000 0.000000000000
1669
3 0.000000005904 -0.000000012115 0.000000000000
1670
4 0.000000005904 0.000000006058 0.000000010492
1671
5 0.000000005904 0.000000006058 -0.000000010492
1673
******************************************************************************
1674
tstop called on diadem.giga.net
1675
Fri Apr 23 14:42:10 2004
1677
user time = 0.45 seconds = 0.01 minutes
1678
system time = 0.03 seconds = 0.00 minutes
1679
total time = 1 seconds = 0.02 minutes
1681
------------------------------------------------------
1682
OPTKING: for internal coordinate optimizations
1683
------------------------------------------------------
1685
Cartesian geometry and possibly gradient in a.u. with masses
1686
6.0 12.00000000 -0.0000000150 0.0000000000 0.0000000000
1687
1.0 1.00782503 2.0522396332 -0.0000000000 0.0000000000
1688
1.0 1.00782503 -0.6840798183 1.9348699897 -0.0000000000
1689
1.0 1.00782503 -0.6840798183 -0.9674349948 -1.6756465641
1690
1.0 1.00782503 -0.6840798183 -0.9674349948 1.6756465641
1691
-0.0000000502 -0.0000000000 0.0000000000
1692
0.0000000325 -0.0000000000 0.0000000000
1693
0.0000000059 -0.0000000121 0.0000000000
1694
0.0000000059 0.0000000061 0.0000000105
1695
0.0000000059 0.0000000061 -0.0000000105
1697
Simple Internal Coordinates and Values
1699
(1 1 2) (1.08599853)
1700
(2 1 3) (1.08599846)
1701
(3 1 4) (1.08599846)
1702
(4 1 5) (1.08599846)
1704
(5 2 1 3) (109.47121953)
1705
(6 2 1 4) (109.47121953)
1706
(7 2 1 5) (109.47121953)
1707
(8 3 1 4) (109.47122174)
1708
(9 3 1 5) (109.47122174)
1709
(10 4 1 5) (109.47122174)
1711
** Taking normal optimization step. **
1713
Current SCF energy before step -40.2062827536
1715
Taking geometry step number 6
1717
BuB^t Determinant: 2.037862e-14
1719
Force Constants read from PSIF_OPTKING
1721
Performing BFGS Hessian update with previous 5 gradient(s).
1723
Scaling displacements by 1.000000
1725
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1726
Value Force Displacement New Value
1727
1 1.0859985313 -0.0000002675 -0.0000000230 1.0859985083
1728
2 1.0859984644 0.0000001103 0.0000000114 1.0859984757
1729
3 1.0859984644 0.0000001103 0.0000000114 1.0859984757
1730
4 1.0859984644 0.0000001103 0.0000000114 1.0859984757
1731
5 1.9106332170 0.0000000068 0.0000000098 1.9106332268
1732
6 1.9106332170 0.0000000068 0.0000000098 1.9106332268
1733
7 1.9106332170 0.0000000068 0.0000000098 1.9106332268
1734
8 1.9106332555 -0.0000000068 -0.0000000098 1.9106332457
1735
9 1.9106332555 -0.0000000068 -0.0000000098 1.9106332457
1736
10 1.9106332555 -0.0000000068 -0.0000000098 1.9106332457
1737
MAX force: 0.0000002675 RMS force: 0.0000001041
1739
Back-transformation to cartesian coordinates...
1740
Iter RMS Delta(dx) RMS Delta(dq)
1741
2 0.000000007376 0.000000000000
1742
Convergence to displaced geometry took 2 iterations.
1744
New Cartesian Geometry in a.u.
1745
6.0 -0.0000000073 0.0000000000 0.0000000000
1746
1.0 2.0522395974 -0.0000000000 0.0000000000
1747
1.0 -0.6840798368 1.9348700032 -0.0000000000
1748
1.0 -0.6840798368 -0.9674350016 -1.6756465758
1749
1.0 -0.6840798368 -0.9674350016 1.6756465758
1751
Geometry written to chkpt
1753
******** OPTKING execution completed ********
1755
******************************************************************************
1756
tstart called on diadem.giga.net
1757
Fri Apr 23 14:42:10 2004
1759
--------------------------------------------
1760
CINTS: An integrals program written in C
1761
Justin T. Fermann and Edward F. Valeev
1762
--------------------------------------------
1767
Integral tolerance = 1e-15
1768
Max. memory to use = 2500000 double words
1769
Number of threads = 1
1770
LIBINT's real type length = 64 bit
1772
-CALCULATION CONSTANTS:
1773
Label = DZP SCF optimization of CH4
1775
Number of atomic orbitals = 36
1776
Number of symmetry orbitals = 36
1777
Maximum AM in the basis = 2
1779
-SYMMETRY INFORMATION;
1780
Computational point group = Cs
1781
Number of irreps = 2
1783
Wrote 110110 two-electron integrals to IWL file 33
1785
******************************************************************************
1786
tstop called on diadem.giga.net
1787
Fri Apr 23 14:42:10 2004
1789
user time = 0.13 seconds = 0.00 minutes
1790
system time = 0.01 seconds = 0.00 minutes
1791
total time = 0 seconds = 0.00 minutes
1792
******************************************************************************
1793
tstart called on diadem.giga.net
1794
Fri Apr 23 14:42:10 2004
1797
------------------------------------------
1799
CSCF3.0: An SCF program written in C
1801
Written by too many people to mention here
1803
------------------------------------------
1805
I think the multiplicity is 1.
1806
If this is wrong, please specify the MULTP keyword
1808
label = DZP SCF optimization of CH4
1819
nuclear repulsion energy 13.4848948305860
1821
using old vector from file30 as initial guess
1822
energy from old vector: -40.20628275
1824
level shift = 0.100000
1825
diis scale factor = 1.000000
1826
iterations before extrapolation = 0
1827
6 error matrices will be kept
1829
keeping integrals in 1226256 bytes of core
1831
The lowest eigenvalue of the overlap matrix was 1.131040e-02
1834
Reading Occupations from file30
1836
Symmetry block: Ap App
1840
reading integrals in the IWL format from files 33,35,36,37
1841
wrote 69961 integrals to file92
1843
iter total energy delta E delta P diiser
1844
1 -40.2062827536 5.369118e+01 0.000000e+00 0.000000e+00
1845
2 -40.2062827536 7.105427e-15 7.538469e-11 5.985137e-09
1846
3 -40.2062827536 -7.105427e-15 2.470984e-11 1.657544e-09
1847
4 -40.2062827536 0.000000e+00 9.324954e-12 3.476700e-10
1848
5 -40.2062827536 0.000000e+00 2.475930e-12 1.570093e-10
1849
6 -40.2062827536 7.105427e-15 4.565112e-13 1.474104e-11
1850
7 -40.2062827536 -7.105427e-15 3.882265e-14 2.037939e-12
1852
Correcting phases of orbitals.
1854
Orbital energies (a.u.):
1856
Doubly occupied orbitals
1857
1Ap -11.210576 2Ap -0.942125 3Ap -0.543277
1858
1App -0.543277 4Ap -0.543277
1862
5Ap 0.298619 6Ap 0.313915 2App 0.313915
1863
7Ap 0.313915 8Ap 0.483170 9Ap 0.483170
1864
3App 0.483170 10Ap 0.975058 11Ap 1.209223
1865
12Ap 1.223660 4App 1.223660 13Ap 1.223660
1866
5App 1.258467 14Ap 1.258467 15Ap 1.729107
1867
6App 1.729107 7App 1.729107 16Ap 1.935162
1868
17Ap 1.935162 8App 1.935162 18Ap 2.415575
1869
9App 2.415575 19Ap 2.415575 20Ap 2.749193
1870
10App 2.749193 21Ap 2.838909 22Ap 3.197705
1871
23Ap 3.197705 11App 3.197705 24Ap 4.416015
1875
SCF total energy = -40.206282753576
1876
kinetic energy = 40.141612033771
1877
nuc. attr. energy = -119.958901898214
1878
elec. rep. energy = 39.611007110868
1879
potential energy = -80.347894787346
1880
virial theorem = 1.998391527011
1881
wavefunction norm = 1.000000000000
1882
******************************************************************************
1883
tstop called on diadem.giga.net
1884
Fri Apr 23 14:42:10 2004
1886
user time = 0.05 seconds = 0.00 minutes
1887
system time = 0.00 seconds = 0.00 minutes
1888
total time = 0 seconds = 0.00 minutes
1889
******************************************************************************
1890
tstart called on diadem.giga.net
1891
Fri Apr 23 14:42:10 2004
1893
--------------------------------------------
1894
CINTS: An integrals program written in C
1895
Justin T. Fermann and Edward F. Valeev
1896
--------------------------------------------
1901
Integral tolerance = 1e-15
1902
Max. memory to use = 2500000 double words
1903
Number of threads = 1
1904
LIBINT's real type length = 64 bit
1906
-CALCULATION CONSTANTS:
1907
Label = DZP SCF optimization of CH4
1909
Number of atomic orbitals = 36
1910
Number of symmetry orbitals = 36
1911
Maximum AM in the basis = 2
1913
-SYMMETRY INFORMATION;
1914
Computational point group = Cs
1915
Number of irreps = 2
1916
Rotational invariance condition satisfied.
1917
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1921
-SCF forces in the reference frame (a.u.):
1923
------ ----------------- ----------------- -----------------
1924
1 -0.000000024450 -0.000000000000 0.000000000000
1925
2 0.000000016822 -0.000000000000 0.000000000000
1926
3 0.000000002543 -0.000000004931 0.000000000000
1927
4 0.000000002542 0.000000002465 0.000000004270
1928
5 0.000000002542 0.000000002465 -0.000000004270
1930
******************************************************************************
1931
tstop called on diadem.giga.net
1932
Fri Apr 23 14:42:11 2004
1934
user time = 0.46 seconds = 0.01 minutes
1935
system time = 0.01 seconds = 0.00 minutes
1936
total time = 1 seconds = 0.02 minutes
1938
------------------------------------------------------
1939
OPTKING: for internal coordinate optimizations
1940
------------------------------------------------------
1942
Cartesian geometry and possibly gradient in a.u. with masses
1943
6.0 12.00000000 -0.0000000073 0.0000000000 0.0000000000
1944
1.0 1.00782503 2.0522395974 -0.0000000000 0.0000000000
1945
1.0 1.00782503 -0.6840798368 1.9348700032 -0.0000000000
1946
1.0 1.00782503 -0.6840798368 -0.9674350016 -1.6756465758
1947
1.0 1.00782503 -0.6840798368 -0.9674350016 1.6756465758
1948
-0.0000000244 -0.0000000000 0.0000000000
1949
0.0000000168 -0.0000000000 0.0000000000
1950
0.0000000025 -0.0000000049 0.0000000000
1951
0.0000000025 0.0000000025 0.0000000043
1952
0.0000000025 0.0000000025 -0.0000000043
1954
Simple Internal Coordinates and Values
1956
(1 1 2) (1.08599851)
1957
(2 1 3) (1.08599848)
1958
(3 1 4) (1.08599848)
1959
(4 1 5) (1.08599848)
1961
(5 2 1 3) (109.47122009)
1962
(6 2 1 4) (109.47122009)
1963
(7 2 1 5) (109.47122009)
1964
(8 3 1 4) (109.47122118)
1965
(9 3 1 5) (109.47122118)
1966
(10 4 1 5) (109.47122118)
1968
** Taking normal optimization step. **
1970
Current SCF energy before step -40.2062827536
1972
Taking geometry step number 7
1974
BuB^t Determinant: -9.182296e-15
1976
Force Constants read from PSIF_OPTKING
1978
Performing BFGS Hessian update with previous 6 gradient(s).
1980
Scaling displacements by 1.000000
1982
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1983
Value Force Displacement New Value
1984
1 1.0859985083 -0.0000001386 -0.0000000244 1.0859984839
1985
2 1.0859984757 0.0000000453 0.0000000081 1.0859984838
1986
3 1.0859984757 0.0000000453 0.0000000081 1.0859984838
1987
4 1.0859984757 0.0000000453 0.0000000081 1.0859984838
1988
5 1.9106332268 0.0000000034 0.0000000094 1.9106332362
1989
6 1.9106332268 0.0000000034 0.0000000094 1.9106332362
1990
7 1.9106332268 0.0000000034 0.0000000094 1.9106332362
1991
8 1.9106332457 -0.0000000034 -0.0000000094 1.9106332363
1992
9 1.9106332457 -0.0000000034 -0.0000000094 1.9106332363
1993
10 1.9106332457 -0.0000000034 -0.0000000094 1.9106332363
1994
MAX force: 0.0000001386 RMS force: 0.0000000504
1996
Back-transformation to cartesian coordinates...
1997
Iter RMS Delta(dx) RMS Delta(dq)
1998
2 0.000000006870 0.000000000000
1999
Convergence to displaced geometry took 2 iterations.
2001
New Cartesian Geometry in a.u.
2002
6.0 -0.0000000000 0.0000000000 0.0000000000
2003
1.0 2.0522395585 -0.0000000000 0.0000000000
2004
1.0 -0.6840798528 1.9348700113 -0.0000000000
2005
1.0 -0.6840798528 -0.9674350056 -1.6756465828
2006
1.0 -0.6840798528 -0.9674350056 1.6756465828
2008
Geometry written to chkpt
2010
******** OPTKING execution completed ********
2012
******************************************************************************
2013
tstart called on diadem.giga.net
2014
Fri Apr 23 14:42:11 2004
2016
--------------------------------------------
2017
CINTS: An integrals program written in C
2018
Justin T. Fermann and Edward F. Valeev
2019
--------------------------------------------
2024
Integral tolerance = 1e-15
2025
Max. memory to use = 2500000 double words
2026
Number of threads = 1
2027
LIBINT's real type length = 64 bit
2029
-CALCULATION CONSTANTS:
2030
Label = DZP SCF optimization of CH4
2032
Number of atomic orbitals = 36
2033
Number of symmetry orbitals = 36
2034
Maximum AM in the basis = 2
2036
-SYMMETRY INFORMATION;
2037
Computational point group = Cs
2038
Number of irreps = 2
2040
Wrote 110116 two-electron integrals to IWL file 33
2042
******************************************************************************
2043
tstop called on diadem.giga.net
2044
Fri Apr 23 14:42:11 2004
2046
user time = 0.10 seconds = 0.00 minutes
2047
system time = 0.03 seconds = 0.00 minutes
2048
total time = 0 seconds = 0.00 minutes
2049
******************************************************************************
2050
tstart called on diadem.giga.net
2051
Fri Apr 23 14:42:11 2004
2054
------------------------------------------
2056
CSCF3.0: An SCF program written in C
2058
Written by too many people to mention here
2060
------------------------------------------
2062
I think the multiplicity is 1.
2063
If this is wrong, please specify the MULTP keyword
2065
label = DZP SCF optimization of CH4
2076
nuclear repulsion energy 13.4848948308524
2078
using old vector from file30 as initial guess
2079
energy from old vector: -40.20628275
2081
level shift = 0.100000
2082
diis scale factor = 1.000000
2083
iterations before extrapolation = 0
2084
6 error matrices will be kept
2086
keeping integrals in 1226256 bytes of core
2088
The lowest eigenvalue of the overlap matrix was 1.131040e-02
2091
Reading Occupations from file30
2093
Symmetry block: Ap App
2097
reading integrals in the IWL format from files 33,35,36,37
2098
wrote 69940 integrals to file92
2100
iter total energy delta E delta P diiser
2101
1 -40.2062827536 5.369118e+01 0.000000e+00 0.000000e+00
2102
2 -40.2062827536 -7.105427e-15 7.187659e-11 5.670044e-09
2103
3 -40.2062827536 7.105427e-15 2.334332e-11 1.399974e-09
2104
4 -40.2062827536 -7.105427e-15 9.414396e-12 4.047959e-10
2105
5 -40.2062827536 0.000000e+00 1.623902e-12 5.604221e-11
2106
6 -40.2062827536 0.000000e+00 1.437202e-13 5.241415e-12
2107
7 -40.2062827536 0.000000e+00 2.347353e-14 8.473134e-13
2109
No phase correction possible.
2111
Orbital energies (a.u.):
2113
Doubly occupied orbitals
2114
1Ap -11.210576 2Ap -0.942125 3Ap -0.543277
2115
1App -0.543277 4Ap -0.543277
2119
5Ap 0.298619 6Ap 0.313915 2App 0.313915
2120
7Ap 0.313915 8Ap 0.483170 9Ap 0.483170
2121
3App 0.483170 10Ap 0.975058 11Ap 1.209223
2122
12Ap 1.223660 4App 1.223660 13Ap 1.223660
2123
5App 1.258467 14Ap 1.258467 6App 1.729107
2124
15Ap 1.729107 7App 1.729107 16Ap 1.935162
2125
8App 1.935162 17Ap 1.935162 18Ap 2.415575
2126
9App 2.415575 19Ap 2.415575 20Ap 2.749193
2127
10App 2.749193 21Ap 2.838909 22Ap 3.197705
2128
23Ap 3.197705 11App 3.197705 24Ap 4.416015
2132
SCF total energy = -40.206282753576
2133
kinetic energy = 40.141612033887
2134
nuc. attr. energy = -119.958901898832
2135
elec. rep. energy = 39.611007111368
2136
potential energy = -80.347894787463
2137
virial theorem = 1.998391527014
2138
wavefunction norm = 1.000000000000
2139
******************************************************************************
2140
tstop called on diadem.giga.net
2141
Fri Apr 23 14:42:11 2004
2143
user time = 0.04 seconds = 0.00 minutes
2144
system time = 0.02 seconds = 0.00 minutes
2145
total time = 0 seconds = 0.00 minutes
2146
******************************************************************************
2147
tstart called on diadem.giga.net
2148
Fri Apr 23 14:42:11 2004
2150
--------------------------------------------
2151
CINTS: An integrals program written in C
2152
Justin T. Fermann and Edward F. Valeev
2153
--------------------------------------------
2158
Integral tolerance = 1e-15
2159
Max. memory to use = 2500000 double words
2160
Number of threads = 1
2161
LIBINT's real type length = 64 bit
2163
-CALCULATION CONSTANTS:
2164
Label = DZP SCF optimization of CH4
2166
Number of atomic orbitals = 36
2167
Number of symmetry orbitals = 36
2168
Maximum AM in the basis = 2
2170
-SYMMETRY INFORMATION;
2171
Computational point group = Cs
2172
Number of irreps = 2
2173
Rotational invariance condition satisfied.
2174
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
2178
-SCF forces in the reference frame (a.u.):
2180
------ ----------------- ----------------- -----------------
2181
1 -0.000000000034 -0.000000000000 0.000000000000
2182
2 0.000000000087 -0.000000000000 0.000000000000
2183
3 -0.000000000017 0.000000000059 0.000000000000
2184
4 -0.000000000017 -0.000000000030 -0.000000000051
2185
5 -0.000000000017 -0.000000000030 0.000000000051
2187
******************************************************************************
2188
tstop called on diadem.giga.net
2189
Fri Apr 23 14:42:11 2004
2191
user time = 0.46 seconds = 0.01 minutes
2192
system time = 0.02 seconds = 0.00 minutes
2193
total time = 0 seconds = 0.00 minutes
2195
------------------------------------------------------
2196
OPTKING: for internal coordinate optimizations
2197
------------------------------------------------------
2199
Cartesian geometry and possibly gradient in a.u. with masses
2200
6.0 12.00000000 -0.0000000000 0.0000000000 0.0000000000
2201
1.0 1.00782503 2.0522395585 -0.0000000000 0.0000000000
2202
1.0 1.00782503 -0.6840798528 1.9348700113 -0.0000000000
2203
1.0 1.00782503 -0.6840798528 -0.9674350056 -1.6756465828
2204
1.0 1.00782503 -0.6840798528 -0.9674350056 1.6756465828
2205
-0.0000000000 -0.0000000000 0.0000000000
2206
0.0000000001 -0.0000000000 0.0000000000
2207
-0.0000000000 0.0000000001 0.0000000000
2208
-0.0000000000 -0.0000000000 -0.0000000001
2209
-0.0000000000 -0.0000000000 0.0000000001
2211
Simple Internal Coordinates and Values
2213
(1 1 2) (1.08599848)
2214
(2 1 3) (1.08599848)
2215
(3 1 4) (1.08599848)
2216
(4 1 5) (1.08599848)
2218
(5 2 1 3) (109.47122063)
2219
(6 2 1 4) (109.47122063)
2220
(7 2 1 5) (109.47122063)
2221
(8 3 1 4) (109.47122064)
2222
(9 3 1 5) (109.47122064)
2223
(10 4 1 5) (109.47122064)
2225
** Taking normal optimization step. **
2227
Current SCF energy before step -40.2062827536
2229
Taking geometry step number 8
2231
BuB^t Determinant: 2.086742e-14
2233
Force Constants read from PSIF_OPTKING
2235
Performing BFGS Hessian update with previous 6 gradient(s).
2237
Scaling displacements by 1.000000
2239
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2240
Value Force Displacement New Value
2241
1 1.0859984839 -0.0000000007 -0.0000000001 1.0859984838
2242
2 1.0859984838 -0.0000000005 -0.0000000001 1.0859984838
2243
3 1.0859984838 -0.0000000005 -0.0000000001 1.0859984838
2244
4 1.0859984838 -0.0000000005 -0.0000000001 1.0859984838
2245
5 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2246
6 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2247
7 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2248
8 1.9106332363 -0.0000000000 -0.0000000000 1.9106332363
2249
9 1.9106332363 -0.0000000000 -0.0000000000 1.9106332363
2250
10 1.9106332363 -0.0000000000 -0.0000000000 1.9106332363
2251
MAX force: 0.0000000007 RMS force: 0.0000000004
2253
Back-transformation to cartesian coordinates...
2254
Iter RMS Delta(dx) RMS Delta(dq)
2255
2 0.000000000050 0.000000000000
2256
Convergence to displaced geometry took 2 iterations.
2258
New Cartesian Geometry in a.u.
2259
6.0 -0.0000000000 0.0000000000 0.0000000000
2260
1.0 2.0522395583 -0.0000000000 0.0000000000
2261
1.0 -0.6840798528 1.9348700111 -0.0000000000
2262
1.0 -0.6840798528 -0.9674350055 -1.6756465826
2263
1.0 -0.6840798528 -0.9674350055 1.6756465826
2265
Geometry written to chkpt
2267
******** OPTKING execution completed ********
2269
******************************************************************************
2270
tstart called on diadem.giga.net
2271
Fri Apr 23 14:42:11 2004
2273
--------------------------------------------
2274
CINTS: An integrals program written in C
2275
Justin T. Fermann and Edward F. Valeev
2276
--------------------------------------------
2281
Integral tolerance = 1e-15
2282
Max. memory to use = 2500000 double words
2283
Number of threads = 1
2284
LIBINT's real type length = 64 bit
2286
-CALCULATION CONSTANTS:
2287
Label = DZP SCF optimization of CH4
2289
Number of atomic orbitals = 36
2290
Number of symmetry orbitals = 36
2291
Maximum AM in the basis = 2
2293
-SYMMETRY INFORMATION;
2294
Computational point group = Cs
2295
Number of irreps = 2
2297
Wrote 110073 two-electron integrals to IWL file 33
2299
******************************************************************************
2300
tstop called on diadem.giga.net
2301
Fri Apr 23 14:42:11 2004
2303
user time = 0.09 seconds = 0.00 minutes
2304
system time = 0.05 seconds = 0.00 minutes
2305
total time = 0 seconds = 0.00 minutes
2306
******************************************************************************
2307
tstart called on diadem.giga.net
2308
Fri Apr 23 14:42:11 2004
2311
------------------------------------------
2313
CSCF3.0: An SCF program written in C
2315
Written by too many people to mention here
2317
------------------------------------------
2319
I think the multiplicity is 1.
2320
If this is wrong, please specify the MULTP keyword
2322
label = DZP SCF optimization of CH4
2333
nuclear repulsion energy 13.4848948320181
2335
using old vector from file30 as initial guess
2336
energy from old vector: -40.20628275
2338
level shift = 0.100000
2339
diis scale factor = 1.000000
2340
iterations before extrapolation = 0
2341
6 error matrices will be kept
2343
keeping integrals in 1226256 bytes of core
2345
The lowest eigenvalue of the overlap matrix was 1.131040e-02
2348
Reading Occupations from file30
2350
Symmetry block: Ap App
2354
reading integrals in the IWL format from files 33,35,36,37
2355
wrote 69940 integrals to file92
2357
iter total energy delta E delta P diiser
2358
1 -40.2062827536 5.369118e+01 0.000000e+00 0.000000e+00
2359
2 -40.2062827536 0.000000e+00 4.307543e-13 3.082393e-11
2360
3 -40.2062827536 0.000000e+00 1.007562e-13 1.091205e-11
2361
4 -40.2062827536 0.000000e+00 2.974444e-14 3.050640e-12
2363
No phase correction possible.
2365
Orbital energies (a.u.):
2367
Doubly occupied orbitals
2368
1Ap -11.210576 2Ap -0.942125 3Ap -0.543277
2369
1App -0.543277 4Ap -0.543277
2373
5Ap 0.298619 6Ap 0.313915 2App 0.313915
2374
7Ap 0.313915 8Ap 0.483170 3App 0.483170
2375
9Ap 0.483170 10Ap 0.975058 11Ap 1.209223
2376
12Ap 1.223660 4App 1.223660 13Ap 1.223660
2377
14Ap 1.258467 5App 1.258467 6App 1.729107
2378
15Ap 1.729107 7App 1.729107 16Ap 1.935162
2379
8App 1.935162 17Ap 1.935162 18Ap 2.415575
2380
9App 2.415575 19Ap 2.415575 20Ap 2.749193
2381
10App 2.749193 21Ap 2.838909 22Ap 3.197705
2382
11App 3.197705 23Ap 3.197705 24Ap 4.416015
2386
SCF total energy = -40.206282753576
2387
kinetic energy = 40.141612034407
2388
nuc. attr. energy = -119.958901901551
2389
elec. rep. energy = 39.611007113569
2390
potential energy = -80.347894787983
2391
virial theorem = 1.998391527027
2392
wavefunction norm = 1.000000000000
2393
******************************************************************************
2394
tstop called on diadem.giga.net
2395
Fri Apr 23 14:42:12 2004
2397
user time = 0.04 seconds = 0.00 minutes
2398
system time = 0.01 seconds = 0.00 minutes
2399
total time = 1 seconds = 0.02 minutes
2400
******************************************************************************
2401
tstart called on diadem.giga.net
2402
Fri Apr 23 14:42:12 2004
2404
--------------------------------------------
2405
CINTS: An integrals program written in C
2406
Justin T. Fermann and Edward F. Valeev
2407
--------------------------------------------
2412
Integral tolerance = 1e-15
2413
Max. memory to use = 2500000 double words
2414
Number of threads = 1
2415
LIBINT's real type length = 64 bit
2417
-CALCULATION CONSTANTS:
2418
Label = DZP SCF optimization of CH4
2420
Number of atomic orbitals = 36
2421
Number of symmetry orbitals = 36
2422
Maximum AM in the basis = 2
2424
-SYMMETRY INFORMATION;
2425
Computational point group = Cs
2426
Number of irreps = 2
2427
Rotational invariance condition satisfied.
2428
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
2432
-SCF forces in the reference frame (a.u.):
2434
------ ----------------- ----------------- -----------------
2435
1 -0.000000000000 -0.000000000000 0.000000000000
2436
2 -0.000000000001 -0.000000000000 0.000000000000
2437
3 0.000000000000 0.000000000000 0.000000000000
2438
4 0.000000000000 -0.000000000000 -0.000000000000
2439
5 0.000000000000 -0.000000000000 0.000000000000
2441
******************************************************************************
2442
tstop called on diadem.giga.net
2443
Fri Apr 23 14:42:12 2004
2445
user time = 0.48 seconds = 0.01 minutes
2446
system time = 0.01 seconds = 0.00 minutes
2447
total time = 0 seconds = 0.00 minutes
2449
------------------------------------------------------
2450
OPTKING: for internal coordinate optimizations
2451
------------------------------------------------------
2453
Cartesian geometry and possibly gradient in a.u. with masses
2454
6.0 12.00000000 -0.0000000000 0.0000000000 0.0000000000
2455
1.0 1.00782503 2.0522395583 -0.0000000000 0.0000000000
2456
1.0 1.00782503 -0.6840798528 1.9348700111 -0.0000000000
2457
1.0 1.00782503 -0.6840798528 -0.9674350055 -1.6756465826
2458
1.0 1.00782503 -0.6840798528 -0.9674350055 1.6756465826
2459
-0.0000000000 -0.0000000000 0.0000000000
2460
-0.0000000000 -0.0000000000 0.0000000000
2461
0.0000000000 0.0000000000 0.0000000000
2462
0.0000000000 -0.0000000000 -0.0000000000
2463
0.0000000000 -0.0000000000 0.0000000000
2465
Simple Internal Coordinates and Values
2467
(1 1 2) (1.08599848)
2468
(2 1 3) (1.08599848)
2469
(3 1 4) (1.08599848)
2470
(4 1 5) (1.08599848)
2472
(5 2 1 3) (109.47122063)
2473
(6 2 1 4) (109.47122063)
2474
(7 2 1 5) (109.47122063)
2475
(8 3 1 4) (109.47122063)
2476
(9 3 1 5) (109.47122063)
2477
(10 4 1 5) (109.47122063)
2479
** Taking normal optimization step. **
2481
Current SCF energy before step -40.2062827536
2483
Taking geometry step number 9
2485
BuB^t Determinant: -1.003441e-15
2487
Force Constants read from PSIF_OPTKING
2489
Performing BFGS Hessian update with previous 6 gradient(s).
2491
Scaling displacements by 1.000000
2493
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2494
Value Force Displacement New Value
2495
1 1.0859984838 0.0000000000 0.0000000000 1.0859984838
2496
2 1.0859984838 -0.0000000000 0.0000000000 1.0859984838
2497
3 1.0859984838 -0.0000000000 0.0000000000 1.0859984838
2498
4 1.0859984838 -0.0000000000 0.0000000000 1.0859984838
2499
5 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2500
6 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2501
7 1.9106332362 0.0000000000 0.0000000000 1.9106332362
2502
8 1.9106332363 -0.0000000000 -0.0000000000 1.9106332363
2503
9 1.9106332363 -0.0000000000 -0.0000000000 1.9106332363
2504
10 1.9106332363 -0.0000000000 -0.0000000000 1.9106332362
2505
MAX force: 0.0000000000 RMS force: 0.0000000000
2507
MAX force is < 1.0e-10. Optimization is complete.
2508
Final SCF energy is -40.2062827536
2509
The Optimized geometry in a.u.
2510
( C -0.0000000000 0.0000000000 0.0000000000 )
2511
( H 2.0522395583 -0.0000000000 0.0000000000 )
2512
( H -0.6840798528 1.9348700111 -0.0000000000 )
2513
( H -0.6840798528 -0.9674350055 -1.6756465826 )
2514
( H -0.6840798528 -0.9674350055 1.6756465826 )
2516
******** OPTKING execution completed ********
added
removed
tests/scf-opt5/output.ref
