1
******************************************************************************
2
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:05:55 2008
4
-----------------------------------------------------------------------
5
PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a RHF SCF frequency computation via gradients.
15
The following programs will be executed:
20
optking --disp_freq_grad_cart
24
input --keepchkpt --chkptgeom --noreorient
30
optking --freq_grad_cart
33
******************************************************************************
34
tstart called on augustus.chemistry.gatech.edu
35
Wed Mar 12 18:05:55 2008
46
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
48
-Geometry before Center-of-Mass shift (a.u.):
50
------------ ----------------- ----------------- -----------------
51
HYDROGEN 1.535517670600 3.490153444600 0.000000000000
52
OXYGEN -0.105373330300 2.761761183500 0.000000000000
53
HYDROGEN -0.066872683100 0.949920290100 0.000000000000
54
OXYGEN 0.049369729900 -2.596373452400 0.000000000000
55
HYDROGEN -0.289913604400 -3.532448522800 1.497188451000
56
HYDROGEN -0.289913604400 -3.532448522800 -1.497188451000
59
-Rotational constants (cm-1) :
60
A = 8.26559 B = 0.22220 C = 0.22077
61
It is an asymmetric top.
63
-Geometry after Center-of-Mass shift and reorientation (a.u.):
65
------------ ----------------- ----------------- -----------------
66
HYDROGEN 3.494170081301 0.000000000000 1.526355471849
67
OXYGEN 2.761475216261 0.000000000000 -0.112618840826
68
HYDROGEN 0.949741570697 0.000000000000 -0.069364703895
69
OXYGEN -2.596234987827 0.000000000000 0.056181514971
70
HYDROGEN -3.533196994562 1.497188451000 -0.280644725535
71
HYDROGEN -3.533196994562 -1.497188451000 -0.280644725535
74
-SYMMETRY INFORMATION:
75
Computational point group is Cs
76
Number of irr. rep. = 2
78
Number of unique atoms = 5
83
-Basis set on unique center 1:
84
( (S ( 19.24060000 0.03282800)
85
( 2.89920000 0.23120800)
86
( 0.65340000 0.81723800) )
87
(S ( 0.17760000 1.00000000) )
90
-Basis set on unique center 2:
91
( (S ( 7816.54000000 0.00203100)
92
( 1175.82000000 0.01543600)
93
( 273.18800000 0.07377100)
94
( 81.16960000 0.24760600)
95
( 27.18360000 0.61183200)
96
( 3.41360000 0.24120500) )
97
(S ( 9.53220000 1.00000000) )
98
(S ( 0.93980000 1.00000000) )
99
(S ( 0.28460000 1.00000000) )
100
(P ( 35.18320000 0.01958000)
101
( 7.90400000 0.12418900)
102
( 2.30510000 0.39472700)
103
( 0.71710000 0.62737500) )
104
(P ( 0.21370000 1.00000000) )
107
-Basis set on unique center 3:
108
( (S ( 19.24060000 0.03282800)
109
( 2.89920000 0.23120800)
110
( 0.65340000 0.81723800) )
111
(S ( 0.17760000 1.00000000) )
114
-Basis set on unique center 4:
115
( (S ( 7816.54000000 0.00203100)
116
( 1175.82000000 0.01543600)
117
( 273.18800000 0.07377100)
118
( 81.16960000 0.24760600)
119
( 27.18360000 0.61183200)
120
( 3.41360000 0.24120500) )
121
(S ( 9.53220000 1.00000000) )
122
(S ( 0.93980000 1.00000000) )
123
(S ( 0.28460000 1.00000000) )
124
(P ( 35.18320000 0.01958000)
125
( 7.90400000 0.12418900)
126
( 2.30510000 0.39472700)
127
( 0.71710000 0.62737500) )
128
(P ( 0.21370000 1.00000000) )
131
-Basis set on unique center 5:
132
( (S ( 19.24060000 0.03282800)
133
( 2.89920000 0.23120800)
134
( 0.65340000 0.81723800) )
135
(S ( 0.17760000 1.00000000) )
139
-BASIS SET INFORMATION:
140
Total number of shells = 20
141
Number of primitives = 40
151
-Unique atoms in the canonical coordinate system (a.u.):
153
------------ ----------------- ----------------- -----------------
154
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
155
OXYGEN -0.112618840826 2.761475216261 0.000000000000
156
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
157
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
158
HYDROGEN -0.280644725535 -3.533196994562 1.497188451000
161
-Geometry in the canonical coordinate system (a.u.):
163
------------ ----------------- ----------------- -----------------
164
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
165
OXYGEN -0.112618840826 2.761475216261 0.000000000000
166
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
167
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
168
HYDROGEN -0.280644725535 -3.533196994562 1.497188451000
169
HYDROGEN -0.280644725535 -3.533196994562 -1.497188451000
172
-Geometry in the canonical coordinate system (Angstrom):
174
------------ ----------------- ----------------- -----------------
175
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
176
OXYGEN -0.059595328374 1.461309858123 0.000000000000
177
HYDROGEN -0.036706223185 0.502581631642 0.000000000000
178
OXYGEN 0.029729979537 -1.373868488616 0.000000000000
179
HYDROGEN -0.148510803805 -1.869687465758 0.792278065735
180
HYDROGEN -0.148510803805 -1.869687465758 -0.792278065735
183
-Geometry in the reference coordinate system (a.u.):
185
------------ ----------------- ----------------- -----------------
186
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
187
OXYGEN -0.112618840826 2.761475216261 0.000000000000
188
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
189
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
190
HYDROGEN -0.280644725535 -3.533196994562 1.497188451000
191
HYDROGEN -0.280644725535 -3.533196994562 -1.497188451000
194
--------------------------------------------------------------------------
196
Nuclear Repulsion Energy (a.u.) = 37.071734594110
198
-The Interatomic Distances in angstroms:
203
2 0.9500284 0.0000000
204
3 1.5893334 0.9590014 0.0000000
205
4 3.3154737 2.8365851 1.8776258 0.0000000
206
5 3.9205825 3.4250772 2.5035705 0.9514782 0.0000000
207
6 3.9205825 3.4250772 2.5035705 0.9514782 1.5845561 0.0000000
209
Note: To print *all* bond angles, out-of-plane
210
angles, and torsion angles set print = 3
213
******************************************************************************
214
tstop called on augustus.chemistry.gatech.edu
215
Wed Mar 12 18:05:55 2008
217
user time = 0.03 seconds = 0.00 minutes
218
system time = 0.01 seconds = 0.00 minutes
219
total time = 0 seconds = 0.00 minutes
220
******************************************************************************
221
tstart called on augustus.chemistry.gatech.edu
222
Wed Mar 12 18:05:55 2008
224
--------------------------------------------
225
CINTS: An integrals program written in C
226
Justin T. Fermann and Edward F. Valeev
227
--------------------------------------------
232
Integral tolerance = 1e-15
233
Max. memory to use = 62500000 double words
234
Number of threads = 1
235
LIBINT's real type length = 64 bit
237
-CALCULATION CONSTANTS:
240
Number of atomic orbitals = 28
241
Number of symmetry orbitals = 28
242
Maximum AM in the basis = 1
244
-SYMMETRY INFORMATION;
245
Computational point group = Cs
248
Wrote 43531 two-electron integrals to IWL file 33
250
******************************************************************************
251
tstop called on augustus.chemistry.gatech.edu
252
Wed Mar 12 18:05:55 2008
254
user time = 0.13 seconds = 0.00 minutes
255
system time = 0.00 seconds = 0.00 minutes
256
total time = 0 seconds = 0.00 minutes
257
******************************************************************************
258
tstart called on augustus.chemistry.gatech.edu
259
Wed Mar 12 18:05:55 2008
262
------------------------------------------
264
CSCF3.0: An SCF program written in C
266
Written by too many people to mention here
268
------------------------------------------
280
nuclear repulsion energy 37.0717345941099
281
first run, so defaulting to core-hamiltonian guess
283
level shift = 0.100000
285
level shifting will stop after 10 cycles
286
diis scale factor = 1.000000
287
iterations before extrapolation = 0
288
6 error matrices will be kept
290
keeping integrals in 602880 bytes of core
292
The lowest eigenvalue of the overlap matrix was 3.059513e-02
295
Using DOCC and SOCC to
296
determine occupations
299
Symmetry block: Ap App
303
reading integrals in the IWL format from files 33,35,36,37
304
wrote 36598 integrals to file92
306
iter total energy delta E delta P diiser
307
1 -141.0167475590 1.780885e+02 0.000000e+00 0.000000e+00
308
2 -142.9527953058 1.936048e+00 9.809912e-02 1.521431e+00
309
3 -150.4406557732 7.487860e+00 9.237038e-02 6.848173e-01
310
4 -151.8987156396 1.458060e+00 1.086682e-02 4.740141e-01
311
5 -151.9972501701 9.853453e-02 2.930647e-03 1.510263e-01
312
6 -152.0313451439 3.409497e-02 1.518930e-03 7.679847e-02
313
7 -152.0341192644 2.774121e-03 6.651288e-04 1.609813e-02
314
8 -152.0341828050 6.354058e-05 9.981392e-05 2.976997e-03
315
9 -152.0341845343 1.729299e-06 1.383980e-05 3.176819e-04
316
10 -152.0341846110 7.672429e-08 3.794684e-06 6.023498e-05
317
11 -152.0341846152 4.216417e-09 8.482148e-07 2.059353e-05
318
12 -152.0341846157 4.570779e-10 3.496019e-07 7.267212e-06
319
13 -152.0341846157 2.097522e-11 7.517717e-08 1.566910e-06
320
14 -152.0341846157 1.222134e-12 1.662287e-08 3.011811e-07
321
15 -152.0341846157 0.000000e+00 2.504373e-09 4.863454e-08
322
16 -152.0341846157 1.421085e-13 4.315448e-10 1.502210e-08
323
17 -152.0341846157 -2.842171e-14 1.852770e-10 4.563800e-09
324
18 -152.0341846157 -2.557954e-13 3.835976e-11 6.846236e-10
325
19 -152.0341846157 1.705303e-13 7.709962e-12 1.746197e-10
326
20 -152.0341846157 -5.684342e-14 3.735361e-12 7.705557e-11
327
21 -152.0341846157 2.842171e-14 1.508129e-12 3.196400e-11
328
22 -152.0341846157 -2.842171e-14 5.121854e-13 9.849683e-12
330
Orbital energies (a.u.):
332
Doubly occupied orbitals
333
1Ap -20.585695 2Ap -20.506048 3Ap -1.389384
334
4Ap -1.310999 1App -0.767109 5Ap -0.699927
335
6Ap -0.594075 7Ap -0.538224 8Ap -0.506732
340
9Ap 0.196842 10Ap 0.282175 3App 0.291866
341
11Ap 0.459116 12Ap 0.819022 4App 0.843883
342
13Ap 0.907819 5App 0.972697 14Ap 0.987213
343
15Ap 1.033849 16Ap 1.171659 6App 1.234039
344
17Ap 1.237220 18Ap 1.367023 19Ap 1.601861
345
20Ap 1.941210 21Ap 43.307547 22Ap 43.448301
348
* SCF total energy = -152.034184615672
349
kinetic energy = 152.132857031922
350
nuc. attr. energy = -435.626387596148
351
elec. rep. energy = 131.459345948554
352
potential energy = -304.167041647594
353
virial theorem = 2.000649014671
354
wavefunction norm = 1.000000000000
355
******************************************************************************
356
tstop called on augustus.chemistry.gatech.edu
357
Wed Mar 12 18:05:56 2008
359
user time = 0.03 seconds = 0.00 minutes
360
system time = 0.00 seconds = 0.00 minutes
361
total time = 1 seconds = 0.02 minutes
363
******* OPTKING: --disp_freq_grad_cart
365
Cartesian geometry in a.u. with masses
366
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
367
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
368
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
369
8.0 15.99491462 0.0561815150 -2.5962349878 0.0000000000
370
1.0 1.00782503 -0.2806447255 -3.5331969946 1.4971884510
371
1.0 1.00782503 -0.2806447255 -3.5331969946 -1.4971884510
373
Generating simple internals
375
Simple Internal Coordinates and Values
382
(5 1 2 3) (112.71913518)
383
(6 5 4 6) (112.75032260)
385
Putting simple, possibly redundant, internal coordinates in intco.dat.
387
* Performing displacements along symmetry adapted cartesian coordinates *
389
Number of Ap displaced geometries is 16.
390
Number of App displaced geometries is 4.
391
Total number of displaced geometries is 20.
393
******** OPTKING execution completed ********
396
******* OPTKING: --disp_load
397
Reading symmetry information from root area of checkpoint.
399
Setting chkpt prefix to irrep Ap .
401
** Geometry for displacement 1 sent to chkpt. **
405
1 1.5215612 3.4940674 0.0000000
406
2 -0.1122884 2.7614828 0.0000000
407
3 -0.0691561 0.9497462 0.0000000
408
4 0.0561517 -2.5962388 0.0000000
409
5 -0.2807376 -3.5331781 1.4971885
410
6 -0.2807376 -3.5331781 -1.4971885
412
******** OPTKING execution completed ********
414
******************************************************************************
415
tstart called on augustus.chemistry.gatech.edu
416
Wed Mar 12 18:05:56 2008
419
-Geometry before Center-of-Mass shift (a.u.):
421
------------ ----------------- ----------------- -----------------
422
HYDROGEN 1.521561179400 3.494067430344 0.000000000000
423
OXYGEN -0.112288361995 2.761482790140 0.000000000000
424
HYDROGEN -0.069156068368 0.949746235635 0.000000000000
425
OXYGEN 0.056151675321 -2.596238766165 0.000000000000
426
HYDROGEN -0.280737578060 -3.533178120551 1.497188451000
427
HYDROGEN -0.280737578060 -3.533178120551 -1.497188451000
430
-Rotational constants (cm-1) :
431
A = 8.28366 B = 0.22221 C = 0.22077
432
It is an asymmetric top.
434
-Geometry after Center-of-Mass shift and reorientation (a.u.):
436
------------ ----------------- ----------------- -----------------
437
HYDROGEN 1.521561179400 3.494067430344 0.000000000000
438
OXYGEN -0.112288361995 2.761482790140 0.000000000000
439
HYDROGEN -0.069156068368 0.949746235635 0.000000000000
440
OXYGEN 0.056151675321 -2.596238766165 0.000000000000
441
HYDROGEN -0.280737578060 -3.533178120551 1.497188451000
442
HYDROGEN -0.280737578060 -3.533178120551 -1.497188451000
445
-SYMMETRY INFORMATION:
446
Computational point group is Cs
447
Number of irr. rep. = 2
449
Number of unique atoms = 5
454
-Basis set on unique center 1:
455
( (S ( 19.24060000 0.03282800)
456
( 2.89920000 0.23120800)
457
( 0.65340000 0.81723800) )
458
(S ( 0.17760000 1.00000000) )
461
-Basis set on unique center 2:
462
( (S ( 7816.54000000 0.00203100)
463
( 1175.82000000 0.01543600)
464
( 273.18800000 0.07377100)
465
( 81.16960000 0.24760600)
466
( 27.18360000 0.61183200)
467
( 3.41360000 0.24120500) )
468
(S ( 9.53220000 1.00000000) )
469
(S ( 0.93980000 1.00000000) )
470
(S ( 0.28460000 1.00000000) )
471
(P ( 35.18320000 0.01958000)
472
( 7.90400000 0.12418900)
473
( 2.30510000 0.39472700)
474
( 0.71710000 0.62737500) )
475
(P ( 0.21370000 1.00000000) )
478
-Basis set on unique center 3:
479
( (S ( 19.24060000 0.03282800)
480
( 2.89920000 0.23120800)
481
( 0.65340000 0.81723800) )
482
(S ( 0.17760000 1.00000000) )
485
-Basis set on unique center 4:
486
( (S ( 7816.54000000 0.00203100)
487
( 1175.82000000 0.01543600)
488
( 273.18800000 0.07377100)
489
( 81.16960000 0.24760600)
490
( 27.18360000 0.61183200)
491
( 3.41360000 0.24120500) )
492
(S ( 9.53220000 1.00000000) )
493
(S ( 0.93980000 1.00000000) )
494
(S ( 0.28460000 1.00000000) )
495
(P ( 35.18320000 0.01958000)
496
( 7.90400000 0.12418900)
497
( 2.30510000 0.39472700)
498
( 0.71710000 0.62737500) )
499
(P ( 0.21370000 1.00000000) )
502
-Basis set on unique center 5:
503
( (S ( 19.24060000 0.03282800)
504
( 2.89920000 0.23120800)
505
( 0.65340000 0.81723800) )
506
(S ( 0.17760000 1.00000000) )
510
-BASIS SET INFORMATION:
511
Total number of shells = 20
512
Number of primitives = 40
522
-Unique atoms in the canonical coordinate system (a.u.):
524
------------ ----------------- ----------------- -----------------
525
HYDROGEN 1.521561179400 3.494067430344 0.000000000000
526
OXYGEN -0.112288361995 2.761482790140 0.000000000000
527
HYDROGEN -0.069156068368 0.949746235635 0.000000000000
528
OXYGEN 0.056151675321 -2.596238766165 0.000000000000
529
HYDROGEN -0.280737578060 -3.533178120551 1.497188451000
532
-Geometry in the canonical coordinate system (a.u.):
534
------------ ----------------- ----------------- -----------------
535
HYDROGEN 1.521561179400 3.494067430344 0.000000000000
536
OXYGEN -0.112288361995 2.761482790140 0.000000000000
537
HYDROGEN -0.069156068368 0.949746235635 0.000000000000
538
OXYGEN 0.056151675321 -2.596238766165 0.000000000000
539
HYDROGEN -0.280737578060 -3.533178120551 1.497188451000
540
HYDROGEN -0.280737578060 -3.533178120551 -1.497188451000
543
-Geometry in the canonical coordinate system (Angstrom):
545
------------ ----------------- ----------------- -----------------
546
HYDROGEN 0.805175559100 1.848980990610 0.000000000000
547
OXYGEN -0.059420446495 1.461313866047 0.000000000000
548
HYDROGEN -0.036595818011 0.502584100221 0.000000000000
549
OXYGEN 0.029714189073 -1.373870488026 0.000000000000
550
HYDROGEN -0.148559939249 -1.869677478060 0.792278065735
551
HYDROGEN -0.148559939249 -1.869677478060 -0.792278065735
554
-Geometry in the reference coordinate system (a.u.):
556
------------ ----------------- ----------------- -----------------
557
HYDROGEN 1.521561179400 3.494067430344 0.000000000000
558
OXYGEN -0.112288361995 2.761482790140 0.000000000000
559
HYDROGEN -0.069156068368 0.949746235635 0.000000000000
560
OXYGEN 0.056151675321 -2.596238766165 0.000000000000
561
HYDROGEN -0.280737578060 -3.533178120551 1.497188451000
562
HYDROGEN -0.280737578060 -3.533178120551 -1.497188451000
565
--------------------------------------------------------------------------
567
Nuclear Repulsion Energy (a.u.) = 37.084084764340
569
-The Interatomic Distances in angstroms:
574
2 0.9475294 0.0000000
575
3 1.5878802 0.9590014 0.0000000
576
4 3.3148321 2.8365851 1.8776259 0.0000000
577
5 3.9199154 3.4250772 2.5035705 0.9514782 0.0000000
578
6 3.9199154 3.4250772 2.5035705 0.9514782 1.5845561 0.0000000
580
Note: To print *all* bond angles, out-of-plane
581
angles, and torsion angles set print = 3
584
******************************************************************************
585
tstop called on augustus.chemistry.gatech.edu
586
Wed Mar 12 18:05:56 2008
588
user time = 0.04 seconds = 0.00 minutes
589
system time = 0.00 seconds = 0.00 minutes
590
total time = 0 seconds = 0.00 minutes
591
******************************************************************************
592
tstart called on augustus.chemistry.gatech.edu
593
Wed Mar 12 18:05:56 2008
595
--------------------------------------------
596
CINTS: An integrals program written in C
597
Justin T. Fermann and Edward F. Valeev
598
--------------------------------------------
603
Integral tolerance = 1e-15
604
Max. memory to use = 62500000 double words
605
Number of threads = 1
606
LIBINT's real type length = 64 bit
608
-CALCULATION CONSTANTS:
611
Number of atomic orbitals = 28
612
Number of symmetry orbitals = 28
613
Maximum AM in the basis = 1
615
-SYMMETRY INFORMATION;
616
Computational point group = Cs
619
Wrote 43530 two-electron integrals to IWL file 33
621
******************************************************************************
622
tstop called on augustus.chemistry.gatech.edu
623
Wed Mar 12 18:05:56 2008
625
user time = 0.13 seconds = 0.00 minutes
626
system time = 0.00 seconds = 0.00 minutes
627
total time = 0 seconds = 0.00 minutes
628
******************************************************************************
629
tstart called on augustus.chemistry.gatech.edu
630
Wed Mar 12 18:05:56 2008
633
------------------------------------------
635
CSCF3.0: An SCF program written in C
637
Written by too many people to mention here
639
------------------------------------------
651
nuclear repulsion energy 37.0840847643403
652
first run, so defaulting to core-hamiltonian guess
654
level shift = 0.100000
656
level shifting will stop after 10 cycles
657
diis scale factor = 1.000000
658
iterations before extrapolation = 0
659
6 error matrices will be kept
661
keeping integrals in 602880 bytes of core
663
The lowest eigenvalue of the overlap matrix was 3.058669e-02
666
Reading Occupations from checkpoint file.
668
Symmetry block: Ap App
672
reading integrals in the IWL format from files 33,35,36,37
673
wrote 36598 integrals to file92
675
iter total energy delta E delta P diiser
676
1 -141.0175429522 1.781016e+02 0.000000e+00 0.000000e+00
677
2 -142.9612981254 1.943755e+00 9.806112e-02 1.520958e+00
678
3 -150.4510875602 7.489789e+00 9.233202e-02 6.849137e-01
679
4 -151.9000261478 1.448939e+00 1.081267e-02 4.731285e-01
680
5 -151.9974515783 9.742543e-02 2.925248e-03 1.502105e-01
681
6 -152.0314019052 3.395033e-02 1.517219e-03 7.660015e-02
682
7 -152.0341127893 2.710884e-03 6.594490e-04 1.596144e-02
683
8 -152.0341760868 6.329747e-05 9.985347e-05 2.968486e-03
684
9 -152.0341777655 1.678696e-06 1.357529e-05 3.071774e-04
685
10 -152.0341778412 7.569400e-08 3.763140e-06 6.004978e-05
686
11 -152.0341778453 4.181601e-09 8.462311e-07 2.054660e-05
687
12 -152.0341778458 4.533831e-10 3.484661e-07 7.242899e-06
688
13 -152.0341778458 2.097522e-11 7.482472e-08 1.560467e-06
689
14 -152.0341778458 1.108447e-12 1.655293e-08 2.997902e-07
690
15 -152.0341778458 -1.136868e-13 2.519001e-09 4.882935e-08
691
16 -152.0341778458 1.421085e-13 4.288402e-10 1.484863e-08
692
17 -152.0341778458 -5.684342e-14 1.847355e-10 4.572282e-09
693
18 -152.0341778458 5.684342e-14 3.804839e-11 6.821289e-10
694
19 -152.0341778458 -2.273737e-13 7.746523e-12 1.749780e-10
695
20 -152.0341778458 1.989520e-13 3.781037e-12 7.841957e-11
696
21 -152.0341778458 -2.842171e-14 1.519399e-12 3.229292e-11
697
22 -152.0341778458 8.526513e-14 5.165689e-13 9.950101e-12
699
Orbital energies (a.u.):
701
Doubly occupied orbitals
702
1Ap -20.585698 2Ap -20.505782 3Ap -1.389388
703
4Ap -1.311604 1App -0.767111 5Ap -0.700683
704
6Ap -0.594169 7Ap -0.538234 8Ap -0.506774
709
9Ap 0.196857 10Ap 0.282811 3App 0.291865
710
11Ap 0.459286 12Ap 0.818915 4App 0.843885
711
13Ap 0.907889 5App 0.972697 14Ap 0.986811
712
15Ap 1.033761 16Ap 1.171659 6App 1.234037
713
17Ap 1.239093 18Ap 1.368317 19Ap 1.601999
714
20Ap 1.940878 21Ap 43.307616 22Ap 43.448554
717
* SCF total energy = -152.034177845818
718
kinetic energy = 152.137629398009
719
nuc. attr. energy = -435.653234869567
720
elec. rep. energy = 131.481427625739
721
potential energy = -304.171807243828
722
virial theorem = 2.000680449315
723
wavefunction norm = 1.000000000000
724
******************************************************************************
725
tstop called on augustus.chemistry.gatech.edu
726
Wed Mar 12 18:05:56 2008
728
user time = 0.02 seconds = 0.00 minutes
729
system time = 0.00 seconds = 0.00 minutes
730
total time = 0 seconds = 0.00 minutes
731
******************************************************************************
732
tstart called on augustus.chemistry.gatech.edu
733
Wed Mar 12 18:05:56 2008
735
--------------------------------------------
736
CINTS: An integrals program written in C
737
Justin T. Fermann and Edward F. Valeev
738
--------------------------------------------
743
Integral tolerance = 1e-15
744
Max. memory to use = 62500000 double words
745
Number of threads = 1
746
LIBINT's real type length = 64 bit
748
-CALCULATION CONSTANTS:
751
Number of atomic orbitals = 28
752
Number of symmetry orbitals = 28
753
Maximum AM in the basis = 1
755
-SYMMETRY INFORMATION;
756
Computational point group = Cs
758
Rotational invariance condition satisfied.
759
|X cross Grad| = 0.000000000002 (it is the accuracy of the computed forces)
763
-SCF forces in the reference frame (a.u.):
765
------ ----------------- ----------------- -----------------
766
1 -0.002623610427 -0.001173506095 0.000000000000
767
2 0.002625756788 0.001252759279 0.000000000000
768
3 -0.000003156626 -0.000072137922 0.000000000000
769
4 0.000001299686 -0.000006512429 0.000000000000
770
5 -0.000000144710 -0.000000301416 0.000000159288
771
6 -0.000000144710 -0.000000301416 -0.000000159288
773
******************************************************************************
774
tstop called on augustus.chemistry.gatech.edu
775
Wed Mar 12 18:05:57 2008
777
user time = 0.51 seconds = 0.01 minutes
778
system time = 0.00 seconds = 0.00 minutes
779
total time = 1 seconds = 0.02 minutes
781
******* OPTKING: --grad_save
783
Cartesian geometry and possibly gradient in a.u. with masses
784
1.0 1.00782503 1.5215611794 3.4940674303 0.0000000000
785
8.0 15.99491462 -0.1122883620 2.7614827901 0.0000000000
786
1.0 1.00782503 -0.0691560684 0.9497462356 0.0000000000
787
8.0 15.99491462 0.0561516753 -2.5962387662 0.0000000000
788
1.0 1.00782503 -0.2807375781 -3.5331781206 1.4971884510
789
1.0 1.00782503 -0.2807375781 -3.5331781206 -1.4971884510
790
-0.0026236104 -0.0011735061 0.0000000000
791
0.0026257568 0.0012527593 0.0000000000
792
-0.0000031566 -0.0000721379 0.0000000000
793
0.0000012997 -0.0000065124 0.0000000000
794
-0.0000001447 -0.0000003014 0.0000001593
795
-0.0000001447 -0.0000003014 -0.0000001593
797
Simple Internal Coordinates and Values
804
(5 1 2 3) (112.78669428)
805
(6 5 4 6) (112.75032248)
806
Saving gradient and energy.
807
Deleting CC binary files
809
******** OPTKING execution completed ********
812
******* OPTKING: --disp_load
813
Reading symmetry information from root area of checkpoint.
815
Setting chkpt prefix to irrep Ap .
817
** Geometry for displacement 2 sent to chkpt. **
821
1 1.5311498 3.4942727 0.0000000
822
2 -0.1129493 2.7614676 0.0000000
823
3 -0.0695733 0.9497369 0.0000000
824
4 0.0562114 -2.5962312 0.0000000
825
5 -0.2805519 -3.5332159 1.4971885
826
6 -0.2805519 -3.5332159 -1.4971885
828
******** OPTKING execution completed ********
830
******************************************************************************
831
tstart called on augustus.chemistry.gatech.edu
832
Wed Mar 12 18:05:57 2008
835
-Geometry before Center-of-Mass shift (a.u.):
837
------------ ----------------- ----------------- -----------------
838
HYDROGEN 1.531149764297 3.494272732259 0.000000000000
839
OXYGEN -0.112949319657 2.761467642382 0.000000000000
840
HYDROGEN -0.069573339421 0.949736905759 0.000000000000
841
OXYGEN 0.056211354621 -2.596231209490 0.000000000000
842
HYDROGEN -0.280551873009 -3.533215868573 1.497188451000
843
HYDROGEN -0.280551873009 -3.533215868573 -1.497188451000
846
-Rotational constants (cm-1) :
847
A = 8.24753 B = 0.22219 C = 0.22077
848
It is an asymmetric top.
850
-Geometry after Center-of-Mass shift and reorientation (a.u.):
852
------------ ----------------- ----------------- -----------------
853
HYDROGEN 1.531149764297 3.494272732259 0.000000000000
854
OXYGEN -0.112949319657 2.761467642382 0.000000000000
855
HYDROGEN -0.069573339421 0.949736905759 0.000000000000
856
OXYGEN 0.056211354621 -2.596231209490 0.000000000000
857
HYDROGEN -0.280551873009 -3.533215868573 1.497188451000
858
HYDROGEN -0.280551873009 -3.533215868573 -1.497188451000
861
-SYMMETRY INFORMATION:
862
Computational point group is Cs
863
Number of irr. rep. = 2
865
Number of unique atoms = 5
870
-Basis set on unique center 1:
871
( (S ( 19.24060000 0.03282800)
872
( 2.89920000 0.23120800)
873
( 0.65340000 0.81723800) )
874
(S ( 0.17760000 1.00000000) )
877
-Basis set on unique center 2:
878
( (S ( 7816.54000000 0.00203100)
879
( 1175.82000000 0.01543600)
880
( 273.18800000 0.07377100)
881
( 81.16960000 0.24760600)
882
( 27.18360000 0.61183200)
883
( 3.41360000 0.24120500) )
884
(S ( 9.53220000 1.00000000) )
885
(S ( 0.93980000 1.00000000) )
886
(S ( 0.28460000 1.00000000) )
887
(P ( 35.18320000 0.01958000)
888
( 7.90400000 0.12418900)
889
( 2.30510000 0.39472700)
890
( 0.71710000 0.62737500) )
891
(P ( 0.21370000 1.00000000) )
894
-Basis set on unique center 3:
895
( (S ( 19.24060000 0.03282800)
896
( 2.89920000 0.23120800)
897
( 0.65340000 0.81723800) )
898
(S ( 0.17760000 1.00000000) )
901
-Basis set on unique center 4:
902
( (S ( 7816.54000000 0.00203100)
903
( 1175.82000000 0.01543600)
904
( 273.18800000 0.07377100)
905
( 81.16960000 0.24760600)
906
( 27.18360000 0.61183200)
907
( 3.41360000 0.24120500) )
908
(S ( 9.53220000 1.00000000) )
909
(S ( 0.93980000 1.00000000) )
910
(S ( 0.28460000 1.00000000) )
911
(P ( 35.18320000 0.01958000)
912
( 7.90400000 0.12418900)
913
( 2.30510000 0.39472700)
914
( 0.71710000 0.62737500) )
915
(P ( 0.21370000 1.00000000) )
918
-Basis set on unique center 5:
919
( (S ( 19.24060000 0.03282800)
920
( 2.89920000 0.23120800)
921
( 0.65340000 0.81723800) )
922
(S ( 0.17760000 1.00000000) )
926
-BASIS SET INFORMATION:
927
Total number of shells = 20
928
Number of primitives = 40
938
-Unique atoms in the canonical coordinate system (a.u.):
940
------------ ----------------- ----------------- -----------------
941
HYDROGEN 1.531149764297 3.494272732259 0.000000000000
942
OXYGEN -0.112949319657 2.761467642382 0.000000000000
943
HYDROGEN -0.069573339421 0.949736905759 0.000000000000
944
OXYGEN 0.056211354621 -2.596231209490 0.000000000000
945
HYDROGEN -0.280551873009 -3.533215868573 1.497188451000
948
-Geometry in the canonical coordinate system (a.u.):
950
------------ ----------------- ----------------- -----------------
951
HYDROGEN 1.531149764297 3.494272732259 0.000000000000
952
OXYGEN -0.112949319657 2.761467642382 0.000000000000
953
HYDROGEN -0.069573339421 0.949736905759 0.000000000000
954
OXYGEN 0.056211354621 -2.596231209490 0.000000000000
955
HYDROGEN -0.280551873009 -3.533215868573 1.497188451000
956
HYDROGEN -0.280551873009 -3.533215868573 -1.497188451000
959
-Geometry in the canonical coordinate system (Angstrom):
961
------------ ----------------- ----------------- -----------------
962
HYDROGEN 0.810249620078 1.849089631713 0.000000000000
963
OXYGEN -0.059770210253 1.461305850198 0.000000000000
964
HYDROGEN -0.036816628359 0.502579163063 0.000000000000
965
OXYGEN 0.029745770001 -1.373866489206 0.000000000000
966
HYDROGEN -0.148461668361 -1.869697453455 0.792278065735
967
HYDROGEN -0.148461668361 -1.869697453455 -0.792278065735
970
-Geometry in the reference coordinate system (a.u.):
972
------------ ----------------- ----------------- -----------------
973
HYDROGEN 1.531149764297 3.494272732259 0.000000000000
974
OXYGEN -0.112949319657 2.761467642382 0.000000000000
975
HYDROGEN -0.069573339421 0.949736905759 0.000000000000
976
OXYGEN 0.056211354621 -2.596231209490 0.000000000000
977
HYDROGEN -0.280551873009 -3.533215868573 1.497188451000
978
HYDROGEN -0.280551873009 -3.533215868573 -1.497188451000
981
--------------------------------------------------------------------------
983
Nuclear Repulsion Energy (a.u.) = 37.059439762349
985
-The Interatomic Distances in angstroms:
990
2 0.9525286 0.0000000
991
3 1.5907896 0.9590014 0.0000000
992
4 3.3161171 2.8365851 1.8776259 0.0000000
993
5 3.9212510 3.4250772 2.5035705 0.9514782 0.0000000
994
6 3.9212510 3.4250772 2.5035705 0.9514782 1.5845561 0.0000000
996
Note: To print *all* bond angles, out-of-plane
997
angles, and torsion angles set print = 3
1000
******************************************************************************
1001
tstop called on augustus.chemistry.gatech.edu
1002
Wed Mar 12 18:05:57 2008
1004
user time = 0.04 seconds = 0.00 minutes
1005
system time = 0.00 seconds = 0.00 minutes
1006
total time = 0 seconds = 0.00 minutes
1007
******************************************************************************
1008
tstart called on augustus.chemistry.gatech.edu
1009
Wed Mar 12 18:05:57 2008
1011
--------------------------------------------
1012
CINTS: An integrals program written in C
1013
Justin T. Fermann and Edward F. Valeev
1014
--------------------------------------------
1019
Integral tolerance = 1e-15
1020
Max. memory to use = 62500000 double words
1021
Number of threads = 1
1022
LIBINT's real type length = 64 bit
1024
-CALCULATION CONSTANTS:
1027
Number of atomic orbitals = 28
1028
Number of symmetry orbitals = 28
1029
Maximum AM in the basis = 1
1031
-SYMMETRY INFORMATION;
1032
Computational point group = Cs
1033
Number of irreps = 2
1035
Wrote 43530 two-electron integrals to IWL file 33
1037
******************************************************************************
1038
tstop called on augustus.chemistry.gatech.edu
1039
Wed Mar 12 18:05:58 2008
1041
user time = 0.13 seconds = 0.00 minutes
1042
system time = 0.00 seconds = 0.00 minutes
1043
total time = 1 seconds = 0.02 minutes
1044
******************************************************************************
1045
tstart called on augustus.chemistry.gatech.edu
1046
Wed Mar 12 18:05:58 2008
1049
------------------------------------------
1051
CSCF3.0: An SCF program written in C
1053
Written by too many people to mention here
1055
------------------------------------------
1067
nuclear repulsion energy 37.0594397623491
1069
using old vector from file30 as initial guess
1070
energy from old vector: -152.03417785
1072
level shift = 0.100000
1074
level shifting will stop after 10 cycles
1075
diis scale factor = 1.000000
1076
iterations before extrapolation = 0
1077
6 error matrices will be kept
1079
keeping integrals in 602880 bytes of core
1081
The lowest eigenvalue of the overlap matrix was 3.060351e-02
1084
Reading Occupations from checkpoint file.
1086
Symmetry block: Ap App
1090
reading integrals in the IWL format from files 33,35,36,37
1091
wrote 36598 integrals to file92
1093
iter total energy delta E delta P diiser
1094
1 -152.0341681084 1.890936e+02 0.000000e+00 0.000000e+00
1095
2 -152.0341767757 8.667369e-06 2.747443e-05 1.115060e-03
1096
3 -152.0341776783 9.025487e-07 8.930175e-06 3.334465e-04
1097
4 -152.0341779006 2.223129e-07 3.973296e-06 1.377885e-04
1098
5 -152.0341779202 1.958560e-08 1.904793e-06 4.384206e-05
1099
6 -152.0341779209 7.003393e-10 3.799889e-07 8.808384e-06
1100
7 -152.0341779209 4.999379e-11 6.508213e-08 2.335197e-06
1101
8 -152.0341779209 4.405365e-12 2.515022e-08 6.122125e-07
1102
9 -152.0341779209 2.842171e-14 4.379006e-09 9.566150e-08
1103
10 -152.0341779209 1.421085e-13 9.281211e-10 1.359741e-08
1104
11 -152.0341779209 -1.136868e-13 1.192087e-10 4.105091e-09
1105
12 -152.0341779209 -8.526513e-14 7.447347e-11 1.447906e-09
1106
13 -152.0341779209 -1.136868e-13 1.482814e-11 3.904610e-10
1107
14 -152.0341779209 5.684342e-14 3.522602e-12 8.472125e-11
1108
15 -152.0341779209 0.000000e+00 1.410283e-12 3.145410e-11
1109
16 -152.0341779209 5.684342e-14 4.046388e-13 9.305619e-12
1111
Correcting phases of orbitals.
1113
Orbital energies (a.u.):
1115
Doubly occupied orbitals
1116
1Ap -20.585692 2Ap -20.506314 3Ap -1.389381
1117
4Ap -1.310400 1App -0.767107 5Ap -0.699175
1118
6Ap -0.593980 7Ap -0.538214 8Ap -0.506689
1123
9Ap 0.196827 10Ap 0.281536 3App 0.291867
1124
11Ap 0.458946 12Ap 0.819129 4App 0.843881
1125
13Ap 0.907747 5App 0.972696 14Ap 0.987619
1126
15Ap 1.033938 16Ap 1.171658 6App 1.234041
1127
17Ap 1.235326 18Ap 1.365775 19Ap 1.601726
1128
20Ap 1.941539 21Ap 43.307478 22Ap 43.448049
1131
* SCF total energy = -152.034177920948
1132
kinetic energy = 152.128119243490
1133
nuc. attr. energy = -435.599643846540
1134
elec. rep. energy = 131.437346682102
1135
potential energy = -304.162297164438
1136
virial theorem = 2.000617896080
1137
wavefunction norm = 1.000000000000
1138
******************************************************************************
1139
tstop called on augustus.chemistry.gatech.edu
1140
Wed Mar 12 18:05:58 2008
1142
user time = 0.02 seconds = 0.00 minutes
1143
system time = 0.00 seconds = 0.00 minutes
1144
total time = 0 seconds = 0.00 minutes
1145
******************************************************************************
1146
tstart called on augustus.chemistry.gatech.edu
1147
Wed Mar 12 18:05:58 2008
1149
--------------------------------------------
1150
CINTS: An integrals program written in C
1151
Justin T. Fermann and Edward F. Valeev
1152
--------------------------------------------
1157
Integral tolerance = 1e-15
1158
Max. memory to use = 62500000 double words
1159
Number of threads = 1
1160
LIBINT's real type length = 64 bit
1162
-CALCULATION CONSTANTS:
1165
Number of atomic orbitals = 28
1166
Number of symmetry orbitals = 28
1167
Maximum AM in the basis = 1
1169
-SYMMETRY INFORMATION;
1170
Computational point group = Cs
1171
Number of irreps = 2
1172
Rotational invariance condition satisfied.
1173
|X cross Grad| = 0.000000000002 (it is the accuracy of the computed forces)
1177
-SCF forces in the reference frame (a.u.):
1179
------ ----------------- ----------------- -----------------
1180
1 0.002581142442 0.001148311767 0.000000000000
1181
2 -0.002582583448 -0.001227676303 0.000000000000
1182
3 0.000002410756 0.000072364504 0.000000000000
1183
4 -0.000001306814 0.000006183874 0.000000000000
1184
5 0.000000168532 0.000000408080 -0.000000486760
1185
6 0.000000168532 0.000000408080 0.000000486760
1187
******************************************************************************
1188
tstop called on augustus.chemistry.gatech.edu
1189
Wed Mar 12 18:05:58 2008
1191
user time = 0.50 seconds = 0.01 minutes
1192
system time = 0.00 seconds = 0.00 minutes
1193
total time = 0 seconds = 0.00 minutes
1195
******* OPTKING: --grad_save
1197
Cartesian geometry and possibly gradient in a.u. with masses
1198
1.0 1.00782503 1.5311497643 3.4942727323 0.0000000000
1199
8.0 15.99491462 -0.1129493197 2.7614676424 0.0000000000
1200
1.0 1.00782503 -0.0695733394 0.9497369058 0.0000000000
1201
8.0 15.99491462 0.0562113546 -2.5962312095 0.0000000000
1202
1.0 1.00782503 -0.2805518730 -3.5332158686 1.4971884510
1203
1.0 1.00782503 -0.2805518730 -3.5332158686 -1.4971884510
1204
0.0025811424 0.0011483118 0.0000000000
1205
-0.0025825834 -0.0012276763 0.0000000000
1206
0.0000024108 0.0000723645 0.0000000000
1207
-0.0000013068 0.0000061839 0.0000000000
1208
0.0000001685 0.0000004081 -0.0000004868
1209
0.0000001685 0.0000004081 0.0000004868
1211
Simple Internal Coordinates and Values
1213
(1 1 2) (0.95252862)
1214
(2 2 3) (0.95900142)
1215
(3 4 5) (0.95147820)
1216
(4 4 6) (0.95147820)
1218
(5 1 2 3) (112.65191042)
1219
(6 5 4 6) (112.75032248)
1220
Saving gradient and energy.
1221
Deleting CC binary files
1223
******** OPTKING execution completed ********
1226
******* OPTKING: --disp_load
1227
Reading symmetry information from root area of checkpoint.
1229
Setting chkpt prefix to irrep Ap .
1231
** Geometry for displacement 3 sent to chkpt. **
1235
1 1.5263555 3.4892827 0.0000000
1236
2 -0.1127054 2.7616138 0.0000000
1237
3 -0.0693965 0.9498815 0.0000000
1238
4 0.0562570 -2.5960913 0.0000000
1239
5 -0.2805410 -3.5330635 1.4971885
1240
6 -0.2805410 -3.5330635 -1.4971885
1242
******** OPTKING execution completed ********
1244
******************************************************************************
1245
tstart called on augustus.chemistry.gatech.edu
1246
Wed Mar 12 18:05:59 2008
1249
-Geometry before Center-of-Mass shift (a.u.):
1251
------------ ----------------- ----------------- -----------------
1252
HYDROGEN 1.526355471849 3.489282716140 0.000000000000
1253
OXYGEN -0.112705363067 2.761613818091 0.000000000000
1254
HYDROGEN -0.069396455895 0.949881480136 0.000000000000
1255
OXYGEN 0.056256960841 -2.596091283020 0.000000000000
1256
HYDROGEN -0.280540954511 -3.533063472297 1.497188451000
1257
HYDROGEN -0.280540954511 -3.533063472297 -1.497188451000
1260
-Rotational constants (cm-1) :
1261
A = 8.26521 B = 0.22223 C = 0.22080
1262
It is an asymmetric top.
1264
-Geometry after Center-of-Mass shift and reorientation (a.u.):
1266
------------ ----------------- ----------------- -----------------
1267
HYDROGEN 1.526355471849 3.489282716140 0.000000000000
1268
OXYGEN -0.112705363067 2.761613818091 0.000000000000
1269
HYDROGEN -0.069396455895 0.949881480136 0.000000000000
1270
OXYGEN 0.056256960841 -2.596091283020 0.000000000000
1271
HYDROGEN -0.280540954511 -3.533063472297 1.497188451000
1272
HYDROGEN -0.280540954511 -3.533063472297 -1.497188451000
1275
-SYMMETRY INFORMATION:
1276
Computational point group is Cs
1277
Number of irr. rep. = 2
1279
Number of unique atoms = 5
1284
-Basis set on unique center 1:
1285
( (S ( 19.24060000 0.03282800)
1286
( 2.89920000 0.23120800)
1287
( 0.65340000 0.81723800) )
1288
(S ( 0.17760000 1.00000000) )
1291
-Basis set on unique center 2:
1292
( (S ( 7816.54000000 0.00203100)
1293
( 1175.82000000 0.01543600)
1294
( 273.18800000 0.07377100)
1295
( 81.16960000 0.24760600)
1296
( 27.18360000 0.61183200)
1297
( 3.41360000 0.24120500) )
1298
(S ( 9.53220000 1.00000000) )
1299
(S ( 0.93980000 1.00000000) )
1300
(S ( 0.28460000 1.00000000) )
1301
(P ( 35.18320000 0.01958000)
1302
( 7.90400000 0.12418900)
1303
( 2.30510000 0.39472700)
1304
( 0.71710000 0.62737500) )
1305
(P ( 0.21370000 1.00000000) )
1308
-Basis set on unique center 3:
1309
( (S ( 19.24060000 0.03282800)
1310
( 2.89920000 0.23120800)
1311
( 0.65340000 0.81723800) )
1312
(S ( 0.17760000 1.00000000) )
1315
-Basis set on unique center 4:
1316
( (S ( 7816.54000000 0.00203100)
1317
( 1175.82000000 0.01543600)
1318
( 273.18800000 0.07377100)
1319
( 81.16960000 0.24760600)
1320
( 27.18360000 0.61183200)
1321
( 3.41360000 0.24120500) )
1322
(S ( 9.53220000 1.00000000) )
1323
(S ( 0.93980000 1.00000000) )
1324
(S ( 0.28460000 1.00000000) )
1325
(P ( 35.18320000 0.01958000)
1326
( 7.90400000 0.12418900)
1327
( 2.30510000 0.39472700)
1328
( 0.71710000 0.62737500) )
1329
(P ( 0.21370000 1.00000000) )
1332
-Basis set on unique center 5:
1333
( (S ( 19.24060000 0.03282800)
1334
( 2.89920000 0.23120800)
1335
( 0.65340000 0.81723800) )
1336
(S ( 0.17760000 1.00000000) )
1340
-BASIS SET INFORMATION:
1341
Total number of shells = 20
1342
Number of primitives = 40
1352
-Unique atoms in the canonical coordinate system (a.u.):
1354
------------ ----------------- ----------------- -----------------
1355
HYDROGEN 1.526355471849 3.489282716140 0.000000000000
1356
OXYGEN -0.112705363067 2.761613818091 0.000000000000
1357
HYDROGEN -0.069396455895 0.949881480136 0.000000000000
1358
OXYGEN 0.056256960841 -2.596091283020 0.000000000000
1359
HYDROGEN -0.280540954511 -3.533063472297 1.497188451000
1362
-Geometry in the canonical coordinate system (a.u.):
1364
------------ ----------------- ----------------- -----------------
1365
HYDROGEN 1.526355471849 3.489282716140 0.000000000000
1366
OXYGEN -0.112705363067 2.761613818091 0.000000000000
1367
HYDROGEN -0.069396455895 0.949881480136 0.000000000000
1368
OXYGEN 0.056256960841 -2.596091283020 0.000000000000
1369
HYDROGEN -0.280540954511 -3.533063472297 1.497188451000
1370
HYDROGEN -0.280540954511 -3.533063472297 -1.497188451000
1373
-Geometry in the canonical coordinate system (Angstrom):
1375
------------ ----------------- ----------------- -----------------
1376
HYDROGEN 0.807712589589 1.846449028710 0.000000000000
1377
OXYGEN -0.059641113975 1.461383203058 0.000000000000
1378
HYDROGEN -0.036723025621 0.502655668534 0.000000000000
1379
OXYGEN 0.029769903775 -1.373792443301 0.000000000000
1380
HYDROGEN -0.148455890540 -1.869616808813 0.792278065735
1381
HYDROGEN -0.148455890540 -1.869616808813 -0.792278065735
1384
-Geometry in the reference coordinate system (a.u.):
1386
------------ ----------------- ----------------- -----------------
1387
HYDROGEN 1.526355471849 3.489282716140 0.000000000000
1388
OXYGEN -0.112705363067 2.761613818091 0.000000000000
1389
HYDROGEN -0.069396455895 0.949881480136 0.000000000000
1390
OXYGEN 0.056256960841 -2.596091283020 0.000000000000
1391
HYDROGEN -0.280540954511 -3.533063472297 1.497188451000
1392
HYDROGEN -0.280540954511 -3.533063472297 -1.497188451000
1395
--------------------------------------------------------------------------
1397
Nuclear Repulsion Energy (a.u.) = 37.078266787991
1399
-The Interatomic Distances in angstroms:
1404
2 0.9489880 0.0000000
1405
3 1.5870892 0.9590014 0.0000000
1406
4 3.3128764 2.8365851 1.8776258 0.0000000
1407
5 3.9180490 3.4250772 2.5035705 0.9514782 0.0000000
1408
6 3.9180490 3.4250772 2.5035705 0.9514782 1.5845561 0.0000000
1410
Note: To print *all* bond angles, out-of-plane
1411
angles, and torsion angles set print = 3
1414
******************************************************************************
1415
tstop called on augustus.chemistry.gatech.edu
1416
Wed Mar 12 18:05:59 2008
1418
user time = 0.04 seconds = 0.00 minutes
1419
system time = 0.01 seconds = 0.00 minutes
1420
total time = 0 seconds = 0.00 minutes
1421
******************************************************************************
1422
tstart called on augustus.chemistry.gatech.edu
1423
Wed Mar 12 18:05:59 2008
1425
--------------------------------------------
1426
CINTS: An integrals program written in C
1427
Justin T. Fermann and Edward F. Valeev
1428
--------------------------------------------
1433
Integral tolerance = 1e-15
1434
Max. memory to use = 62500000 double words
1435
Number of threads = 1
1436
LIBINT's real type length = 64 bit
1438
-CALCULATION CONSTANTS:
1441
Number of atomic orbitals = 28
1442
Number of symmetry orbitals = 28
1443
Maximum AM in the basis = 1
1445
-SYMMETRY INFORMATION;
1446
Computational point group = Cs
1447
Number of irreps = 2
1449
Wrote 43531 two-electron integrals to IWL file 33
1451
******************************************************************************
1452
tstop called on augustus.chemistry.gatech.edu
1453
Wed Mar 12 18:05:59 2008
1455
user time = 0.12 seconds = 0.00 minutes
1456
system time = 0.01 seconds = 0.00 minutes
1457
total time = 0 seconds = 0.00 minutes
1458
******************************************************************************
1459
tstart called on augustus.chemistry.gatech.edu
1460
Wed Mar 12 18:05:59 2008
1463
------------------------------------------
1465
CSCF3.0: An SCF program written in C
1467
Written by too many people to mention here
1469
------------------------------------------
1481
nuclear repulsion energy 37.0782667879909
1483
using old vector from file30 as initial guess
1484
energy from old vector: -152.03417792
1486
level shift = 0.100000
1488
level shifting will stop after 10 cycles
1489
diis scale factor = 1.000000
1490
iterations before extrapolation = 0
1491
6 error matrices will be kept
1493
keeping integrals in 602880 bytes of core
1495
The lowest eigenvalue of the overlap matrix was 3.059256e-02
1498
Reading Occupations from checkpoint file.
1500
Symmetry block: Ap App
1504
reading integrals in the IWL format from files 33,35,36,37
1505
wrote 36598 integrals to file92
1507
iter total energy delta E delta P diiser
1508
1 -152.0341781362 1.891124e+02 0.000000e+00 0.000000e+00
1509
2 -152.0341822201 4.083819e-06 1.847892e-05 7.058444e-04
1510
3 -152.0341825912 3.711142e-07 5.617106e-06 2.150949e-04
1511
4 -152.0341826810 8.985802e-08 2.212292e-06 9.253669e-05
1512
5 -152.0341826874 6.337132e-09 9.631205e-07 1.851577e-05
1513
6 -152.0341826876 2.225988e-10 1.984032e-07 4.497578e-06
1514
7 -152.0341826876 1.887202e-11 4.007660e-08 1.423454e-06
1515
8 -152.0341826876 1.676881e-12 1.953763e-08 3.677101e-07
1516
9 -152.0341826876 1.421085e-13 3.329646e-09 6.072540e-08
1517
10 -152.0341826876 -2.842171e-14 5.935297e-10 1.157494e-08
1518
11 -152.0341826876 -2.842171e-14 9.491270e-11 2.778029e-09
1519
12 -152.0341826876 1.705303e-13 4.002139e-11 1.061116e-09
1520
13 -152.0341826876 -8.526513e-14 7.968879e-12 2.056429e-10
1521
14 -152.0341826876 5.684342e-14 1.823646e-12 3.883061e-11
1522
15 -152.0341826876 -2.273737e-13 6.791240e-13 2.037250e-11
1524
Correcting phases of orbitals.
1526
Orbital energies (a.u.):
1528
Doubly occupied orbitals
1529
1Ap -20.585719 2Ap -20.506044 3Ap -1.389411
1530
4Ap -1.311420 1App -0.767134 5Ap -0.699978
1531
6Ap -0.594145 7Ap -0.538256 8Ap -0.507023
1536
9Ap 0.196824 10Ap 0.282447 3App 0.291845
1537
11Ap 0.459144 12Ap 0.818967 4App 0.843842
1538
13Ap 0.907759 5App 0.972663 14Ap 0.986379
1539
15Ap 1.033959 16Ap 1.171636 6App 1.234016
1540
17Ap 1.238953 18Ap 1.367382 19Ap 1.602011
1541
20Ap 1.941370 21Ap 43.307557 22Ap 43.448417
1544
* SCF total energy = -152.034182687618
1545
kinetic energy = 152.135215691277
1546
nuc. attr. energy = -435.639757098319
1547
elec. rep. energy = 131.470358719424
1548
potential energy = -304.169398378895
1549
virial theorem = 2.000664541367
1550
wavefunction norm = 1.000000000000
1551
******************************************************************************
1552
tstop called on augustus.chemistry.gatech.edu
1553
Wed Mar 12 18:05:59 2008
1555
user time = 0.02 seconds = 0.00 minutes
1556
system time = 0.00 seconds = 0.00 minutes
1557
total time = 0 seconds = 0.00 minutes
1558
******************************************************************************
1559
tstart called on augustus.chemistry.gatech.edu
1560
Wed Mar 12 18:05:59 2008
1562
--------------------------------------------
1563
CINTS: An integrals program written in C
1564
Justin T. Fermann and Edward F. Valeev
1565
--------------------------------------------
1570
Integral tolerance = 1e-15
1571
Max. memory to use = 62500000 double words
1572
Number of threads = 1
1573
LIBINT's real type length = 64 bit
1575
-CALCULATION CONSTANTS:
1578
Number of atomic orbitals = 28
1579
Number of symmetry orbitals = 28
1580
Maximum AM in the basis = 1
1582
-SYMMETRY INFORMATION;
1583
Computational point group = Cs
1584
Number of irreps = 2
1585
Rotational invariance condition satisfied.
1586
|X cross Grad| = 0.000000000005 (it is the accuracy of the computed forces)
1590
-SCF forces in the reference frame (a.u.):
1592
------ ----------------- ----------------- -----------------
1593
1 -0.001086794876 -0.000782382037 0.000000000000
1594
2 0.000804542177 0.000725159985 0.000000000000
1595
3 0.000289342727 0.000048954242 0.000000000000
1596
4 -0.000009731677 0.000006270677 0.000000000000
1597
5 0.000001320824 0.000000998566 -0.000000044664
1598
6 0.000001320824 0.000000998566 0.000000044664
1600
******************************************************************************
1601
tstop called on augustus.chemistry.gatech.edu
1602
Wed Mar 12 18:06:00 2008
1604
user time = 0.51 seconds = 0.01 minutes
1605
system time = 0.00 seconds = 0.00 minutes
1606
total time = 1 seconds = 0.02 minutes
1608
******* OPTKING: --grad_save
1610
Cartesian geometry and possibly gradient in a.u. with masses
1611
1.0 1.00782503 1.5263554718 3.4892827161 0.0000000000
1612
8.0 15.99491462 -0.1127053631 2.7616138181 0.0000000000
1613
1.0 1.00782503 -0.0693964559 0.9498814801 0.0000000000
1614
8.0 15.99491462 0.0562569608 -2.5960912830 0.0000000000
1615
1.0 1.00782503 -0.2805409545 -3.5330634723 1.4971884510
1616
1.0 1.00782503 -0.2805409545 -3.5330634723 -1.4971884510
1617
-0.0010867949 -0.0007823820 0.0000000000
1618
0.0008045422 0.0007251600 0.0000000000
1619
0.0002893427 0.0000489542 0.0000000000
1620
-0.0000097317 0.0000062707 0.0000000000
1621
0.0000013208 0.0000009986 -0.0000000447
1622
0.0000013208 0.0000009986 0.0000000447
1624
Simple Internal Coordinates and Values
1626
(1 1 2) (0.94898795)
1627
(2 2 3) (0.95900142)
1628
(3 4 5) (0.95147820)
1629
(4 4 6) (0.95147820)
1631
(5 1 2 3) (112.56967964)
1632
(6 5 4 6) (112.75032257)
1633
Saving gradient and energy.
1634
Deleting CC binary files
1636
******** OPTKING execution completed ********
1639
******* OPTKING: --disp_load
1640
Reading symmetry information from root area of checkpoint.
1642
Setting chkpt prefix to irrep Ap .
1644
** Geometry for displacement 4 sent to chkpt. **
1648
1 1.5263555 3.4990574 0.0000000
1649
2 -0.1125323 2.7613366 0.0000000
1650
3 -0.0693330 0.9496017 0.0000000
1651
4 0.0561061 -2.5963787 0.0000000
1652
5 -0.2807485 -3.5333305 1.4971885
1653
6 -0.2807485 -3.5333305 -1.4971885
1655
******** OPTKING execution completed ********
1657
******************************************************************************
1658
tstart called on augustus.chemistry.gatech.edu
1659
Wed Mar 12 18:06:00 2008
1662
-Geometry before Center-of-Mass shift (a.u.):
1664
------------ ----------------- ----------------- -----------------
1665
HYDROGEN 1.526355471849 3.499057446463 0.000000000000
1666
OXYGEN -0.112532318586 2.761336614432 0.000000000000
1667
HYDROGEN -0.069332951894 0.949601661258 0.000000000000
1668
OXYGEN 0.056106069101 -2.596378692634 0.000000000000
1669
HYDROGEN -0.280748496558 -3.533330516827 1.497188451000
1670
HYDROGEN -0.280748496558 -3.533330516827 -1.497188451000
1673
-Rotational constants (cm-1) :
1674
A = 8.26597 B = 0.22217 C = 0.22074
1675
It is an asymmetric top.
1677
-Geometry after Center-of-Mass shift and reorientation (a.u.):
1679
------------ ----------------- ----------------- -----------------
1680
HYDROGEN 1.526355471849 3.499057446463 0.000000000000
1681
OXYGEN -0.112532318586 2.761336614432 0.000000000000
1682
HYDROGEN -0.069332951894 0.949601661258 0.000000000000
1683
OXYGEN 0.056106069101 -2.596378692634 0.000000000000
1684
HYDROGEN -0.280748496558 -3.533330516827 1.497188451000
1685
HYDROGEN -0.280748496558 -3.533330516827 -1.497188451000
1688
-SYMMETRY INFORMATION:
1689
Computational point group is Cs
1690
Number of irr. rep. = 2
1692
Number of unique atoms = 5
1697
-Basis set on unique center 1:
1698
( (S ( 19.24060000 0.03282800)
1699
( 2.89920000 0.23120800)
1700
( 0.65340000 0.81723800) )
1701
(S ( 0.17760000 1.00000000) )
1704
-Basis set on unique center 2:
1705
( (S ( 7816.54000000 0.00203100)
1706
( 1175.82000000 0.01543600)
1707
( 273.18800000 0.07377100)
1708
( 81.16960000 0.24760600)
1709
( 27.18360000 0.61183200)
1710
( 3.41360000 0.24120500) )
1711
(S ( 9.53220000 1.00000000) )
1712
(S ( 0.93980000 1.00000000) )
1713
(S ( 0.28460000 1.00000000) )
1714
(P ( 35.18320000 0.01958000)
1715
( 7.90400000 0.12418900)
1716
( 2.30510000 0.39472700)
1717
( 0.71710000 0.62737500) )
1718
(P ( 0.21370000 1.00000000) )
1721
-Basis set on unique center 3:
1722
( (S ( 19.24060000 0.03282800)
1723
( 2.89920000 0.23120800)
1724
( 0.65340000 0.81723800) )
1725
(S ( 0.17760000 1.00000000) )
1728
-Basis set on unique center 4:
1729
( (S ( 7816.54000000 0.00203100)
1730
( 1175.82000000 0.01543600)
1731
( 273.18800000 0.07377100)
1732
( 81.16960000 0.24760600)
1733
( 27.18360000 0.61183200)
1734
( 3.41360000 0.24120500) )
1735
(S ( 9.53220000 1.00000000) )
1736
(S ( 0.93980000 1.00000000) )
1737
(S ( 0.28460000 1.00000000) )
1738
(P ( 35.18320000 0.01958000)
1739
( 7.90400000 0.12418900)
1740
( 2.30510000 0.39472700)
1741
( 0.71710000 0.62737500) )
1742
(P ( 0.21370000 1.00000000) )
1745
-Basis set on unique center 5:
1746
( (S ( 19.24060000 0.03282800)
1747
( 2.89920000 0.23120800)
1748
( 0.65340000 0.81723800) )
1749
(S ( 0.17760000 1.00000000) )
1753
-BASIS SET INFORMATION:
1754
Total number of shells = 20
1755
Number of primitives = 40
1765
-Unique atoms in the canonical coordinate system (a.u.):
1767
------------ ----------------- ----------------- -----------------
1768
HYDROGEN 1.526355471849 3.499057446463 0.000000000000
1769
OXYGEN -0.112532318586 2.761336614432 0.000000000000
1770
HYDROGEN -0.069332951894 0.949601661258 0.000000000000
1771
OXYGEN 0.056106069101 -2.596378692634 0.000000000000
1772
HYDROGEN -0.280748496558 -3.533330516827 1.497188451000
1775
-Geometry in the canonical coordinate system (a.u.):
1777
------------ ----------------- ----------------- -----------------
1778
HYDROGEN 1.526355471849 3.499057446463 0.000000000000
1779
OXYGEN -0.112532318586 2.761336614432 0.000000000000
1780
HYDROGEN -0.069332951894 0.949601661258 0.000000000000
1781
OXYGEN 0.056106069101 -2.596378692634 0.000000000000
1782
HYDROGEN -0.280748496558 -3.533330516827 1.497188451000
1783
HYDROGEN -0.280748496558 -3.533330516827 -1.497188451000
1786
-Geometry in the canonical coordinate system (Angstrom):
1788
------------ ----------------- ----------------- -----------------
1789
HYDROGEN 0.807712589589 1.851621593612 0.000000000000
1790
OXYGEN -0.059549542773 1.461236513188 0.000000000000
1791
HYDROGEN -0.036689420748 0.502507594750 0.000000000000
1792
OXYGEN 0.029690055299 -1.373944533931 0.000000000000
1793
HYDROGEN -0.148565717070 -1.869758122702 0.792278065735
1794
HYDROGEN -0.148565717070 -1.869758122702 -0.792278065735
1797
-Geometry in the reference coordinate system (a.u.):
1799
------------ ----------------- ----------------- -----------------
1800
HYDROGEN 1.526355471849 3.499057446463 0.000000000000
1801
OXYGEN -0.112532318586 2.761336614432 0.000000000000
1802
HYDROGEN -0.069332951894 0.949601661258 0.000000000000
1803
OXYGEN 0.056106069101 -2.596378692634 0.000000000000
1804
HYDROGEN -0.280748496558 -3.533330516827 1.497188451000
1805
HYDROGEN -0.280748496558 -3.533330516827 -1.497188451000
1808
--------------------------------------------------------------------------
1810
Nuclear Repulsion Energy (a.u.) = 37.065186378145
1812
-The Interatomic Distances in angstroms:
1817
2 0.9510752 0.0000000
1818
3 1.5915789 0.9590014 0.0000000
1819
4 3.3180711 2.8365851 1.8776258 0.0000000
1820
5 3.9231161 3.4250772 2.5035705 0.9514782 0.0000000
1821
6 3.9231161 3.4250772 2.5035705 0.9514782 1.5845561 0.0000000
1823
Note: To print *all* bond angles, out-of-plane
1824
angles, and torsion angles set print = 3
1827
******************************************************************************
1828
tstop called on augustus.chemistry.gatech.edu
1829
Wed Mar 12 18:06:00 2008
1831
user time = 0.04 seconds = 0.00 minutes
1832
system time = 0.00 seconds = 0.00 minutes
1833
total time = 0 seconds = 0.00 minutes
1834
******************************************************************************
1835
tstart called on augustus.chemistry.gatech.edu
1836
Wed Mar 12 18:06:00 2008
1838
--------------------------------------------
1839
CINTS: An integrals program written in C
1840
Justin T. Fermann and Edward F. Valeev
1841
--------------------------------------------
1846
Integral tolerance = 1e-15
1847
Max. memory to use = 62500000 double words
1848
Number of threads = 1
1849
LIBINT's real type length = 64 bit
1851
-CALCULATION CONSTANTS:
1854
Number of atomic orbitals = 28
1855
Number of symmetry orbitals = 28
1856
Maximum AM in the basis = 1
1858
-SYMMETRY INFORMATION;
1859
Computational point group = Cs
1860
Number of irreps = 2
1862
Wrote 43529 two-electron integrals to IWL file 33
1864
******************************************************************************
1865
tstop called on augustus.chemistry.gatech.edu
1866
Wed Mar 12 18:06:00 2008
1868
user time = 0.13 seconds = 0.00 minutes
1869
system time = 0.00 seconds = 0.00 minutes
1870
total time = 0 seconds = 0.00 minutes
1871
******************************************************************************
1872
tstart called on augustus.chemistry.gatech.edu
1873
Wed Mar 12 18:06:00 2008
1876
------------------------------------------
1878
CSCF3.0: An SCF program written in C
1880
Written by too many people to mention here
1882
------------------------------------------
1894
nuclear repulsion energy 37.0651863781450
1896
using old vector from file30 as initial guess
1897
energy from old vector: -152.03418269
1899
level shift = 0.100000
1901
level shifting will stop after 10 cycles
1902
diis scale factor = 1.000000
1903
iterations before extrapolation = 0
1904
6 error matrices will be kept
1906
keeping integrals in 602880 bytes of core
1908
The lowest eigenvalue of the overlap matrix was 3.059761e-02
1911
Reading Occupations from checkpoint file.
1913
Symmetry block: Ap App
1917
reading integrals in the IWL format from files 33,35,36,37
1918
wrote 36598 integrals to file92
1920
iter total energy delta E delta P diiser
1921
1 -152.0341791331 1.890994e+02 0.000000e+00 0.000000e+00
1922
2 -152.0341824020 3.268820e-06 1.597413e-05 7.219734e-04
1923
3 -152.0341826396 2.376528e-07 5.074789e-06 2.050295e-04
1924
4 -152.0341826807 4.105178e-08 1.467728e-06 6.692933e-05
1925
5 -152.0341826827 2.039485e-09 6.612255e-07 1.510807e-05
1926
6 -152.0341826828 6.374989e-11 1.305289e-07 2.828051e-06
1927
7 -152.0341826828 4.718004e-12 2.042123e-08 7.317984e-07
1928
8 -152.0341826828 5.400125e-13 1.056444e-08 1.904327e-07
1929
9 -152.0341826828 -8.526513e-14 2.518213e-09 4.230014e-08
1930
10 -152.0341826828 0.000000e+00 3.434443e-10 6.851762e-09
1931
11 -152.0341826828 8.526513e-14 7.555731e-11 1.805203e-09
1932
12 -152.0341826828 0.000000e+00 1.198405e-11 5.746463e-10
1933
13 -152.0341826828 0.000000e+00 5.252364e-12 1.412458e-10
1934
14 -152.0341826828 -2.842171e-14 1.043748e-12 2.745674e-11
1935
15 -152.0341826828 5.684342e-14 3.862369e-13 1.266207e-11
1937
Correcting phases of orbitals.
1939
Orbital energies (a.u.):
1941
Doubly occupied orbitals
1942
1Ap -20.585671 2Ap -20.506052 3Ap -1.389358
1943
4Ap -1.310579 1App -0.767084 5Ap -0.699874
1944
6Ap -0.594006 7Ap -0.538192 8Ap -0.506440
1949
9Ap 0.196861 10Ap 0.281900 3App 0.291887
1950
11Ap 0.459088 12Ap 0.819078 4App 0.843924
1951
13Ap 0.907879 5App 0.972731 14Ap 0.988052
1952
15Ap 1.033738 16Ap 1.171682 6App 1.234062
1953
17Ap 1.235489 18Ap 1.366662 19Ap 1.601712
1954
20Ap 1.941051 21Ap 43.307537 22Ap 43.448184
1957
* SCF total energy = -152.034182682769
1958
kinetic energy = 152.130493142197
1959
nuc. attr. energy = -435.612978364943
1960
elec. rep. energy = 131.448302539977
1961
potential energy = -304.164675824966
1962
virial theorem = 2.000633478983
1963
wavefunction norm = 1.000000000000
1964
******************************************************************************
1965
tstop called on augustus.chemistry.gatech.edu
1966
Wed Mar 12 18:06:01 2008
1968
user time = 0.02 seconds = 0.00 minutes
1969
system time = 0.00 seconds = 0.00 minutes
1970
total time = 1 seconds = 0.02 minutes
1971
******************************************************************************
1972
tstart called on augustus.chemistry.gatech.edu
1973
Wed Mar 12 18:06:01 2008
1975
--------------------------------------------
1976
CINTS: An integrals program written in C
1977
Justin T. Fermann and Edward F. Valeev
1978
--------------------------------------------
1983
Integral tolerance = 1e-15
1984
Max. memory to use = 62500000 double words
1985
Number of threads = 1
1986
LIBINT's real type length = 64 bit
1988
-CALCULATION CONSTANTS:
1991
Number of atomic orbitals = 28
1992
Number of symmetry orbitals = 28
1993
Maximum AM in the basis = 1
1995
-SYMMETRY INFORMATION;
1996
Computational point group = Cs
1997
Number of irreps = 2
1998
Rotational invariance condition satisfied.
1999
|X cross Grad| = 0.000000000001 (it is the accuracy of the computed forces)
2003
-SCF forces in the reference frame (a.u.):
2005
------ ----------------- ----------------- -----------------
2006
1 0.001081304984 0.000785428992 0.000000000000
2007
2 -0.000800171368 -0.000729623412 0.000000000000
2008
3 -0.000288201164 -0.000047468716 0.000000000000
2009
4 0.000009627708 -0.000006541673 0.000000000000
2010
5 -0.000001280080 -0.000000897595 -0.000000285069
2011
6 -0.000001280080 -0.000000897595 0.000000285069
2013
******************************************************************************
2014
tstop called on augustus.chemistry.gatech.edu
2015
Wed Mar 12 18:06:01 2008
2017
user time = 0.50 seconds = 0.01 minutes
2018
system time = 0.00 seconds = 0.00 minutes
2019
total time = 0 seconds = 0.00 minutes
2021
******* OPTKING: --grad_save
2023
Cartesian geometry and possibly gradient in a.u. with masses
2024
1.0 1.00782503 1.5263554718 3.4990574465 0.0000000000
2025
8.0 15.99491462 -0.1125323186 2.7613366144 0.0000000000
2026
1.0 1.00782503 -0.0693329519 0.9496016613 0.0000000000
2027
8.0 15.99491462 0.0561060691 -2.5963786926 0.0000000000
2028
1.0 1.00782503 -0.2807484966 -3.5333305168 1.4971884510
2029
1.0 1.00782503 -0.2807484966 -3.5333305168 -1.4971884510
2030
0.0010813050 0.0007854290 0.0000000000
2031
-0.0008001714 -0.0007296234 0.0000000000
2032
-0.0002882012 -0.0000474687 0.0000000000
2033
0.0000096277 -0.0000065417 0.0000000000
2034
-0.0000012801 -0.0000008976 -0.0000002851
2035
-0.0000012801 -0.0000008976 0.0000002851
2037
Simple Internal Coordinates and Values
2039
(1 1 2) (0.95107524)
2040
(2 2 3) (0.95900142)
2041
(3 4 5) (0.95147820)
2042
(4 4 6) (0.95147820)
2044
(5 1 2 3) (112.86826651)
2045
(6 5 4 6) (112.75032257)
2046
Saving gradient and energy.
2047
Deleting CC binary files
2049
******** OPTKING execution completed ********
2052
******* OPTKING: --disp_load
2053
Reading symmetry information from root area of checkpoint.
2055
Setting chkpt prefix to irrep Ap .
2057
** Geometry for displacement 5 sent to chkpt. **
2061
1 1.5263555 3.4941701 0.0000000
2062
2 -0.1128393 2.7615624 0.0000000
2063
3 -0.0647928 0.9497738 0.0000000
2064
4 0.0562545 -2.5963620 0.0000000
2065
5 -0.2817605 -3.5328967 1.4971885
2066
6 -0.2817605 -3.5328967 -1.4971885
2068
******** OPTKING execution completed ********
2070
******************************************************************************
2071
tstart called on augustus.chemistry.gatech.edu
2072
Wed Mar 12 18:06:02 2008
2075
-Geometry before Center-of-Mass shift (a.u.):
2077
------------ ----------------- ----------------- -----------------
2078
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2079
OXYGEN -0.112839262245 2.761562358870 0.000000000000
2080
HYDROGEN -0.064792804364 0.949773834863 0.000000000000
2081
OXYGEN 0.056254476691 -2.596362009720 0.000000000000
2082
HYDROGEN -0.281760529090 -3.532896670057 1.497188451000
2083
HYDROGEN -0.281760529090 -3.532896670057 -1.497188451000
2086
-Rotational constants (cm-1) :
2087
A = 8.26380 B = 0.22219 C = 0.22076
2088
It is an asymmetric top.
2090
-Geometry after Center-of-Mass shift and reorientation (a.u.):
2092
------------ ----------------- ----------------- -----------------
2093
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2094
OXYGEN -0.112839262245 2.761562358870 0.000000000000
2095
HYDROGEN -0.064792804364 0.949773834863 0.000000000000
2096
OXYGEN 0.056254476691 -2.596362009720 0.000000000000
2097
HYDROGEN -0.281760529090 -3.532896670057 1.497188451000
2098
HYDROGEN -0.281760529090 -3.532896670057 -1.497188451000
2101
-SYMMETRY INFORMATION:
2102
Computational point group is Cs
2103
Number of irr. rep. = 2
2105
Number of unique atoms = 5
2110
-Basis set on unique center 1:
2111
( (S ( 19.24060000 0.03282800)
2112
( 2.89920000 0.23120800)
2113
( 0.65340000 0.81723800) )
2114
(S ( 0.17760000 1.00000000) )
2117
-Basis set on unique center 2:
2118
( (S ( 7816.54000000 0.00203100)
2119
( 1175.82000000 0.01543600)
2120
( 273.18800000 0.07377100)
2121
( 81.16960000 0.24760600)
2122
( 27.18360000 0.61183200)
2123
( 3.41360000 0.24120500) )
2124
(S ( 9.53220000 1.00000000) )
2125
(S ( 0.93980000 1.00000000) )
2126
(S ( 0.28460000 1.00000000) )
2127
(P ( 35.18320000 0.01958000)
2128
( 7.90400000 0.12418900)
2129
( 2.30510000 0.39472700)
2130
( 0.71710000 0.62737500) )
2131
(P ( 0.21370000 1.00000000) )
2134
-Basis set on unique center 3:
2135
( (S ( 19.24060000 0.03282800)
2136
( 2.89920000 0.23120800)
2137
( 0.65340000 0.81723800) )
2138
(S ( 0.17760000 1.00000000) )
2141
-Basis set on unique center 4:
2142
( (S ( 7816.54000000 0.00203100)
2143
( 1175.82000000 0.01543600)
2144
( 273.18800000 0.07377100)
2145
( 81.16960000 0.24760600)
2146
( 27.18360000 0.61183200)
2147
( 3.41360000 0.24120500) )
2148
(S ( 9.53220000 1.00000000) )
2149
(S ( 0.93980000 1.00000000) )
2150
(S ( 0.28460000 1.00000000) )
2151
(P ( 35.18320000 0.01958000)
2152
( 7.90400000 0.12418900)
2153
( 2.30510000 0.39472700)
2154
( 0.71710000 0.62737500) )
2155
(P ( 0.21370000 1.00000000) )
2158
-Basis set on unique center 5:
2159
( (S ( 19.24060000 0.03282800)
2160
( 2.89920000 0.23120800)
2161
( 0.65340000 0.81723800) )
2162
(S ( 0.17760000 1.00000000) )
2166
-BASIS SET INFORMATION:
2167
Total number of shells = 20
2168
Number of primitives = 40
2178
-Unique atoms in the canonical coordinate system (a.u.):
2180
------------ ----------------- ----------------- -----------------
2181
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2182
OXYGEN -0.112839262245 2.761562358870 0.000000000000
2183
HYDROGEN -0.064792804364 0.949773834863 0.000000000000
2184
OXYGEN 0.056254476691 -2.596362009720 0.000000000000
2185
HYDROGEN -0.281760529090 -3.532896670057 1.497188451000
2188
-Geometry in the canonical coordinate system (a.u.):
2190
------------ ----------------- ----------------- -----------------
2191
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2192
OXYGEN -0.112839262245 2.761562358870 0.000000000000
2193
HYDROGEN -0.064792804364 0.949773834863 0.000000000000
2194
OXYGEN 0.056254476691 -2.596362009720 0.000000000000
2195
HYDROGEN -0.281760529090 -3.532896670057 1.497188451000
2196
HYDROGEN -0.281760529090 -3.532896670057 -1.497188451000
2199
-Geometry in the canonical coordinate system (Angstrom):
2201
------------ ----------------- ----------------- -----------------
2202
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
2203
OXYGEN -0.059711970374 1.461355972009 0.000000000000
2204
HYDROGEN -0.034286877968 0.502598705105 0.000000000000
2205
OXYGEN 0.029768589219 -1.373935705712 0.000000000000
2206
HYDROGEN -0.149101261660 -1.869528540862 0.792278065735
2207
HYDROGEN -0.149101261660 -1.869528540862 -0.792278065735
2210
-Geometry in the reference coordinate system (a.u.):
2212
------------ ----------------- ----------------- -----------------
2213
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2214
OXYGEN -0.112839262245 2.761562358870 0.000000000000
2215
HYDROGEN -0.064792804364 0.949773834863 0.000000000000
2216
OXYGEN 0.056254476691 -2.596362009720 0.000000000000
2217
HYDROGEN -0.281760529090 -3.532896670057 1.497188451000
2218
HYDROGEN -0.281760529090 -3.532896670057 -1.497188451000
2221
--------------------------------------------------------------------------
2223
Nuclear Repulsion Energy (a.u.) = 37.070715441429
2225
-The Interatomic Distances in angstroms:
2230
2 0.9501161 0.0000000
2231
3 1.5880348 0.9590943 0.0000000
2232
4 3.3155300 2.8367033 1.8776274 0.0000000
2233
5 3.9205758 3.4249798 2.5035724 0.9514784 0.0000000
2234
6 3.9205758 3.4249798 2.5035724 0.9514784 1.5845561 0.0000000
2236
Note: To print *all* bond angles, out-of-plane
2237
angles, and torsion angles set print = 3
2240
******************************************************************************
2241
tstop called on augustus.chemistry.gatech.edu
2242
Wed Mar 12 18:06:02 2008
2244
user time = 0.03 seconds = 0.00 minutes
2245
system time = 0.01 seconds = 0.00 minutes
2246
total time = 0 seconds = 0.00 minutes
2247
******************************************************************************
2248
tstart called on augustus.chemistry.gatech.edu
2249
Wed Mar 12 18:06:02 2008
2251
--------------------------------------------
2252
CINTS: An integrals program written in C
2253
Justin T. Fermann and Edward F. Valeev
2254
--------------------------------------------
2259
Integral tolerance = 1e-15
2260
Max. memory to use = 62500000 double words
2261
Number of threads = 1
2262
LIBINT's real type length = 64 bit
2264
-CALCULATION CONSTANTS:
2267
Number of atomic orbitals = 28
2268
Number of symmetry orbitals = 28
2269
Maximum AM in the basis = 1
2271
-SYMMETRY INFORMATION;
2272
Computational point group = Cs
2273
Number of irreps = 2
2275
Wrote 43530 two-electron integrals to IWL file 33
2277
******************************************************************************
2278
tstop called on augustus.chemistry.gatech.edu
2279
Wed Mar 12 18:06:02 2008
2281
user time = 0.13 seconds = 0.00 minutes
2282
system time = 0.01 seconds = 0.00 minutes
2283
total time = 0 seconds = 0.00 minutes
2284
******************************************************************************
2285
tstart called on augustus.chemistry.gatech.edu
2286
Wed Mar 12 18:06:02 2008
2289
------------------------------------------
2291
CSCF3.0: An SCF program written in C
2293
Written by too many people to mention here
2295
------------------------------------------
2307
nuclear repulsion energy 37.0707154414291
2309
using old vector from file30 as initial guess
2310
energy from old vector: -152.03418268
2312
level shift = 0.100000
2314
level shifting will stop after 10 cycles
2315
diis scale factor = 1.000000
2316
iterations before extrapolation = 0
2317
6 error matrices will be kept
2319
keeping integrals in 602880 bytes of core
2321
The lowest eigenvalue of the overlap matrix was 3.060080e-02
2324
Reading Occupations from checkpoint file.
2326
Symmetry block: Ap App
2330
reading integrals in the IWL format from files 33,35,36,37
2331
wrote 36598 integrals to file92
2333
iter total energy delta E delta P diiser
2334
1 -152.0341827439 1.891049e+02 0.000000e+00 0.000000e+00
2335
2 -152.0341837681 1.024180e-06 1.059010e-05 5.680136e-04
2336
3 -152.0341838408 7.278319e-08 3.552393e-06 1.362110e-04
2337
4 -152.0341838450 4.141697e-09 6.038681e-07 2.090727e-05
2338
5 -152.0341838459 9.541736e-10 4.225892e-07 7.400325e-06
2339
6 -152.0341838460 7.597123e-11 1.452441e-07 2.180978e-06
2340
7 -152.0341838460 1.449507e-12 1.509560e-08 3.695564e-07
2341
8 -152.0341838460 2.273737e-13 6.103015e-09 1.535575e-07
2342
9 -152.0341838460 -5.684342e-14 2.072605e-09 4.115607e-08
2343
10 -152.0341838460 2.557954e-13 4.968844e-10 8.666394e-09
2344
11 -152.0341838460 -1.989520e-13 9.770661e-11 1.834671e-09
2345
12 -152.0341838460 1.136868e-13 8.427484e-12 4.230145e-10
2346
13 -152.0341838460 -5.684342e-14 6.847362e-12 1.987994e-10
2347
14 -152.0341838460 8.526513e-14 3.615989e-12 7.179183e-11
2348
15 -152.0341838460 -5.684342e-14 4.688202e-13 1.041698e-11
2350
Correcting phases of orbitals.
2352
Orbital energies (a.u.):
2354
Doubly occupied orbitals
2355
1Ap -20.585682 2Ap -20.506172 3Ap -1.389371
2356
4Ap -1.311118 1App -0.767097 5Ap -0.699661
2357
6Ap -0.594043 7Ap -0.538209 8Ap -0.506991
2362
9Ap 0.196848 10Ap 0.282145 3App 0.291877
2363
11Ap 0.459028 12Ap 0.819030 4App 0.843875
2364
13Ap 0.907922 5App 0.972654 14Ap 0.986743
2365
15Ap 1.033629 16Ap 1.171681 6App 1.234049
2366
17Ap 1.237946 18Ap 1.366729 19Ap 1.601927
2367
20Ap 1.941642 21Ap 43.307544 22Ap 43.448321
2370
* SCF total energy = -152.034183846022
2371
kinetic energy = 152.132824766996
2372
nuc. attr. energy = -435.623889738053
2373
elec. rep. energy = 131.456881125035
2374
potential energy = -304.167008613018
2375
virial theorem = 2.000648807515
2376
wavefunction norm = 1.000000000000
2377
******************************************************************************
2378
tstop called on augustus.chemistry.gatech.edu
2379
Wed Mar 12 18:06:02 2008
2381
user time = 0.02 seconds = 0.00 minutes
2382
system time = 0.00 seconds = 0.00 minutes
2383
total time = 0 seconds = 0.00 minutes
2384
******************************************************************************
2385
tstart called on augustus.chemistry.gatech.edu
2386
Wed Mar 12 18:06:02 2008
2388
--------------------------------------------
2389
CINTS: An integrals program written in C
2390
Justin T. Fermann and Edward F. Valeev
2391
--------------------------------------------
2396
Integral tolerance = 1e-15
2397
Max. memory to use = 62500000 double words
2398
Number of threads = 1
2399
LIBINT's real type length = 64 bit
2401
-CALCULATION CONSTANTS:
2404
Number of atomic orbitals = 28
2405
Number of symmetry orbitals = 28
2406
Maximum AM in the basis = 1
2408
-SYMMETRY INFORMATION;
2409
Computational point group = Cs
2410
Number of irreps = 2
2411
Rotational invariance condition satisfied.
2412
|X cross Grad| = 0.000000000007 (it is the accuracy of the computed forces)
2416
-SCF forces in the reference frame (a.u.):
2418
------ ----------------- ----------------- -----------------
2419
1 0.000092444572 -0.000235741500 0.000000000000
2420
2 -0.000385149947 0.000244584903 0.000000000000
2421
3 0.000318171676 -0.000008395056 0.000000000000
2422
4 -0.000038236129 0.000007416242 0.000000000000
2423
5 0.000006384913 -0.000003932294 0.000000619769
2424
6 0.000006384913 -0.000003932294 -0.000000619769
2426
******************************************************************************
2427
tstop called on augustus.chemistry.gatech.edu
2428
Wed Mar 12 18:06:02 2008
2430
user time = 0.51 seconds = 0.01 minutes
2431
system time = 0.00 seconds = 0.00 minutes
2432
total time = 0 seconds = 0.00 minutes
2434
******* OPTKING: --grad_save
2436
Cartesian geometry and possibly gradient in a.u. with masses
2437
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
2438
8.0 15.99491462 -0.1128392622 2.7615623589 0.0000000000
2439
1.0 1.00782503 -0.0647928044 0.9497738349 0.0000000000
2440
8.0 15.99491462 0.0562544767 -2.5963620097 0.0000000000
2441
1.0 1.00782503 -0.2817605291 -3.5328966701 1.4971884510
2442
1.0 1.00782503 -0.2817605291 -3.5328966701 -1.4971884510
2443
0.0000924446 -0.0002357415 0.0000000000
2444
-0.0003851499 0.0002445849 0.0000000000
2445
0.0003181717 -0.0000083951 0.0000000000
2446
-0.0000382361 0.0000074162 0.0000000000
2447
0.0000063849 -0.0000039323 0.0000006198
2448
0.0000063849 -0.0000039323 -0.0000006198
2450
Simple Internal Coordinates and Values
2452
(1 1 2) (0.95011612)
2453
(2 2 3) (0.95909433)
2454
(3 4 5) (0.95147844)
2455
(4 4 6) (0.95147844)
2457
(5 1 2 3) (112.56231163)
2458
(6 5 4 6) (112.75028007)
2459
Saving gradient and energy.
2460
Deleting CC binary files
2462
******** OPTKING execution completed ********
2465
******* OPTKING: --disp_load
2466
Reading symmetry information from root area of checkpoint.
2468
Setting chkpt prefix to irrep Ap .
2470
** Geometry for displacement 6 sent to chkpt. **
2474
1 1.5263555 3.4941701 0.0000000
2475
2 -0.1123984 2.7613881 0.0000000
2476
3 -0.0739366 0.9497093 0.0000000
2477
4 0.0561086 -2.5961080 0.0000000
2478
5 -0.2795289 -3.5334973 1.4971885
2479
6 -0.2795289 -3.5334973 -1.4971885
2481
******** OPTKING execution completed ********
2483
******************************************************************************
2484
tstart called on augustus.chemistry.gatech.edu
2485
Wed Mar 12 18:06:03 2008
2488
-Geometry before Center-of-Mass shift (a.u.):
2490
------------ ----------------- ----------------- -----------------
2491
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2492
OXYGEN -0.112398419408 2.761388073652 0.000000000000
2493
HYDROGEN -0.073936603425 0.949709306531 0.000000000000
2494
OXYGEN 0.056108553251 -2.596107965934 0.000000000000
2495
HYDROGEN -0.279528921980 -3.533497319067 1.497188451000
2496
HYDROGEN -0.279528921980 -3.533497319067 -1.497188451000
2499
-Rotational constants (cm-1) :
2500
A = 8.26732 B = 0.22221 C = 0.22078
2501
It is an asymmetric top.
2503
-Geometry after Center-of-Mass shift and reorientation (a.u.):
2505
------------ ----------------- ----------------- -----------------
2506
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2507
OXYGEN -0.112398419408 2.761388073652 0.000000000000
2508
HYDROGEN -0.073936603425 0.949709306531 0.000000000000
2509
OXYGEN 0.056108553251 -2.596107965934 0.000000000000
2510
HYDROGEN -0.279528921980 -3.533497319067 1.497188451000
2511
HYDROGEN -0.279528921980 -3.533497319067 -1.497188451000
2514
-SYMMETRY INFORMATION:
2515
Computational point group is Cs
2516
Number of irr. rep. = 2
2518
Number of unique atoms = 5
2523
-Basis set on unique center 1:
2524
( (S ( 19.24060000 0.03282800)
2525
( 2.89920000 0.23120800)
2526
( 0.65340000 0.81723800) )
2527
(S ( 0.17760000 1.00000000) )
2530
-Basis set on unique center 2:
2531
( (S ( 7816.54000000 0.00203100)
2532
( 1175.82000000 0.01543600)
2533
( 273.18800000 0.07377100)
2534
( 81.16960000 0.24760600)
2535
( 27.18360000 0.61183200)
2536
( 3.41360000 0.24120500) )
2537
(S ( 9.53220000 1.00000000) )
2538
(S ( 0.93980000 1.00000000) )
2539
(S ( 0.28460000 1.00000000) )
2540
(P ( 35.18320000 0.01958000)
2541
( 7.90400000 0.12418900)
2542
( 2.30510000 0.39472700)
2543
( 0.71710000 0.62737500) )
2544
(P ( 0.21370000 1.00000000) )
2547
-Basis set on unique center 3:
2548
( (S ( 19.24060000 0.03282800)
2549
( 2.89920000 0.23120800)
2550
( 0.65340000 0.81723800) )
2551
(S ( 0.17760000 1.00000000) )
2554
-Basis set on unique center 4:
2555
( (S ( 7816.54000000 0.00203100)
2556
( 1175.82000000 0.01543600)
2557
( 273.18800000 0.07377100)
2558
( 81.16960000 0.24760600)
2559
( 27.18360000 0.61183200)
2560
( 3.41360000 0.24120500) )
2561
(S ( 9.53220000 1.00000000) )
2562
(S ( 0.93980000 1.00000000) )
2563
(S ( 0.28460000 1.00000000) )
2564
(P ( 35.18320000 0.01958000)
2565
( 7.90400000 0.12418900)
2566
( 2.30510000 0.39472700)
2567
( 0.71710000 0.62737500) )
2568
(P ( 0.21370000 1.00000000) )
2571
-Basis set on unique center 5:
2572
( (S ( 19.24060000 0.03282800)
2573
( 2.89920000 0.23120800)
2574
( 0.65340000 0.81723800) )
2575
(S ( 0.17760000 1.00000000) )
2579
-BASIS SET INFORMATION:
2580
Total number of shells = 20
2581
Number of primitives = 40
2591
-Unique atoms in the canonical coordinate system (a.u.):
2593
------------ ----------------- ----------------- -----------------
2594
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2595
OXYGEN -0.112398419408 2.761388073652 0.000000000000
2596
HYDROGEN -0.073936603425 0.949709306531 0.000000000000
2597
OXYGEN 0.056108553251 -2.596107965934 0.000000000000
2598
HYDROGEN -0.279528921980 -3.533497319067 1.497188451000
2601
-Geometry in the canonical coordinate system (a.u.):
2603
------------ ----------------- ----------------- -----------------
2604
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2605
OXYGEN -0.112398419408 2.761388073652 0.000000000000
2606
HYDROGEN -0.073936603425 0.949709306531 0.000000000000
2607
OXYGEN 0.056108553251 -2.596107965934 0.000000000000
2608
HYDROGEN -0.279528921980 -3.533497319067 1.497188451000
2609
HYDROGEN -0.279528921980 -3.533497319067 -1.497188451000
2612
-Geometry in the canonical coordinate system (Angstrom):
2614
------------ ----------------- ----------------- -----------------
2615
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
2616
OXYGEN -0.059478686374 1.461263744237 0.000000000000
2617
HYDROGEN -0.039125568401 0.502564558180 0.000000000000
2618
OXYGEN 0.029691369855 -1.373801271520 0.000000000000
2619
HYDROGEN -0.147920345949 -1.869846390653 0.792278065735
2620
HYDROGEN -0.147920345949 -1.869846390653 -0.792278065735
2623
-Geometry in the reference coordinate system (a.u.):
2625
------------ ----------------- ----------------- -----------------
2626
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2627
OXYGEN -0.112398419408 2.761388073652 0.000000000000
2628
HYDROGEN -0.073936603425 0.949709306531 0.000000000000
2629
OXYGEN 0.056108553251 -2.596107965934 0.000000000000
2630
HYDROGEN -0.279528921980 -3.533497319067 1.497188451000
2631
HYDROGEN -0.279528921980 -3.533497319067 -1.497188451000
2634
--------------------------------------------------------------------------
2636
Nuclear Repulsion Energy (a.u.) = 37.072714244887
2638
-The Interatomic Distances in angstroms:
2643
2 0.9499408 0.0000000
2644
3 1.5906346 0.9589152 0.0000000
2645
4 3.3154174 2.8364670 1.8776274 0.0000000
2646
5 3.9205892 3.4251746 2.5035724 0.9514784 0.0000000
2647
6 3.9205892 3.4251746 2.5035724 0.9514784 1.5845561 0.0000000
2649
Note: To print *all* bond angles, out-of-plane
2650
angles, and torsion angles set print = 3
2653
******************************************************************************
2654
tstop called on augustus.chemistry.gatech.edu
2655
Wed Mar 12 18:06:03 2008
2657
user time = 0.04 seconds = 0.00 minutes
2658
system time = 0.00 seconds = 0.00 minutes
2659
total time = 0 seconds = 0.00 minutes
2660
******************************************************************************
2661
tstart called on augustus.chemistry.gatech.edu
2662
Wed Mar 12 18:06:03 2008
2664
--------------------------------------------
2665
CINTS: An integrals program written in C
2666
Justin T. Fermann and Edward F. Valeev
2667
--------------------------------------------
2672
Integral tolerance = 1e-15
2673
Max. memory to use = 62500000 double words
2674
Number of threads = 1
2675
LIBINT's real type length = 64 bit
2677
-CALCULATION CONSTANTS:
2680
Number of atomic orbitals = 28
2681
Number of symmetry orbitals = 28
2682
Maximum AM in the basis = 1
2684
-SYMMETRY INFORMATION;
2685
Computational point group = Cs
2686
Number of irreps = 2
2688
Wrote 43531 two-electron integrals to IWL file 33
2690
******************************************************************************
2691
tstop called on augustus.chemistry.gatech.edu
2692
Wed Mar 12 18:06:03 2008
2694
user time = 0.13 seconds = 0.00 minutes
2695
system time = 0.00 seconds = 0.00 minutes
2696
total time = 0 seconds = 0.00 minutes
2697
******************************************************************************
2698
tstart called on augustus.chemistry.gatech.edu
2699
Wed Mar 12 18:06:03 2008
2702
------------------------------------------
2704
CSCF3.0: An SCF program written in C
2706
Written by too many people to mention here
2708
------------------------------------------
2720
nuclear repulsion energy 37.0727142448866
2722
using old vector from file30 as initial guess
2723
energy from old vector: -152.03418385
2725
level shift = 0.100000
2727
level shifting will stop after 10 cycles
2728
diis scale factor = 1.000000
2729
iterations before extrapolation = 0
2730
6 error matrices will be kept
2732
keeping integrals in 602880 bytes of core
2734
The lowest eigenvalue of the overlap matrix was 3.059034e-02
2737
Reading Occupations from checkpoint file.
2739
Symmetry block: Ap App
2743
reading integrals in the IWL format from files 33,35,36,37
2744
wrote 36598 integrals to file92
2746
iter total energy delta E delta P diiser
2747
1 -152.0341810217 1.891069e+02 0.000000e+00 0.000000e+00
2748
2 -152.0341835605 2.538810e-06 1.631369e-05 6.237323e-04
2749
3 -152.0341838152 2.546607e-07 6.868774e-06 1.369608e-04
2750
4 -152.0341838437 2.846627e-08 1.524783e-06 5.820859e-05
2751
5 -152.0341838464 2.702478e-09 8.883399e-07 1.314782e-05
2752
6 -152.0341838465 9.188739e-11 1.403568e-07 3.096473e-06
2753
7 -152.0341838465 8.469669e-12 3.586889e-08 8.582810e-07
2754
8 -152.0341838465 1.023182e-12 1.690193e-08 2.801056e-07
2755
9 -152.0341838465 0.000000e+00 3.010785e-09 5.000461e-08
2756
10 -152.0341838465 -5.684342e-14 4.907504e-10 7.262346e-09
2757
11 -152.0341838465 -5.684342e-14 9.288599e-11 2.077354e-09
2758
12 -152.0341838465 1.705303e-13 2.605994e-11 1.019399e-09
2759
13 -152.0341838465 1.136868e-13 8.930842e-12 1.317619e-10
2760
14 -152.0341838465 -5.684342e-14 1.947745e-12 3.976239e-11
2761
15 -152.0341838465 -1.989520e-13 3.520647e-13 1.018979e-11
2763
Correcting phases of orbitals.
2765
Orbital energies (a.u.):
2767
Doubly occupied orbitals
2768
1Ap -20.585707 2Ap -20.505923 3Ap -1.389398
2769
4Ap -1.310879 1App -0.767120 5Ap -0.700192
2770
6Ap -0.594107 7Ap -0.538239 8Ap -0.506472
2775
9Ap 0.196837 10Ap 0.282205 3App 0.291855
2776
11Ap 0.459198 12Ap 0.819014 4App 0.843892
2777
13Ap 0.907717 5App 0.972740 14Ap 0.987688
2778
15Ap 1.034073 16Ap 1.171636 6App 1.234028
2779
17Ap 1.236489 18Ap 1.367315 19Ap 1.601796
2780
20Ap 1.940764 21Ap 43.307549 22Ap 43.448275
2783
* SCF total energy = -152.034183846468
2784
kinetic energy = 152.132875066451
2785
nuc. attr. energy = -435.628802971207
2786
elec. rep. energy = 131.461744058288
2787
potential energy = -304.167058912920
2788
virial theorem = 2.000649138355
2789
wavefunction norm = 1.000000000000
2790
******************************************************************************
2791
tstop called on augustus.chemistry.gatech.edu
2792
Wed Mar 12 18:06:03 2008
2794
user time = 0.02 seconds = 0.00 minutes
2795
system time = 0.00 seconds = 0.00 minutes
2796
total time = 0 seconds = 0.00 minutes
2797
******************************************************************************
2798
tstart called on augustus.chemistry.gatech.edu
2799
Wed Mar 12 18:06:04 2008
2801
--------------------------------------------
2802
CINTS: An integrals program written in C
2803
Justin T. Fermann and Edward F. Valeev
2804
--------------------------------------------
2809
Integral tolerance = 1e-15
2810
Max. memory to use = 62500000 double words
2811
Number of threads = 1
2812
LIBINT's real type length = 64 bit
2814
-CALCULATION CONSTANTS:
2817
Number of atomic orbitals = 28
2818
Number of symmetry orbitals = 28
2819
Maximum AM in the basis = 1
2821
-SYMMETRY INFORMATION;
2822
Computational point group = Cs
2823
Number of irreps = 2
2824
Rotational invariance condition satisfied.
2825
|X cross Grad| = 0.000000000005 (it is the accuracy of the computed forces)
2829
-SCF forces in the reference frame (a.u.):
2831
------ ----------------- ----------------- -----------------
2832
1 -0.000093074299 0.000234901771 0.000000000000
2833
2 0.000385197980 -0.000238800262 0.000000000000
2834
3 -0.000317640414 0.000003353509 0.000000000000
2835
4 0.000038466219 -0.000006828663 0.000000000000
2836
5 -0.000006474743 0.000003686822 -0.000000611445
2837
6 -0.000006474743 0.000003686822 0.000000611445
2839
******************************************************************************
2840
tstop called on augustus.chemistry.gatech.edu
2841
Wed Mar 12 18:06:04 2008
2843
user time = 0.50 seconds = 0.01 minutes
2844
system time = 0.00 seconds = 0.00 minutes
2845
total time = 0 seconds = 0.00 minutes
2847
******* OPTKING: --grad_save
2849
Cartesian geometry and possibly gradient in a.u. with masses
2850
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
2851
8.0 15.99491462 -0.1123984194 2.7613880737 0.0000000000
2852
1.0 1.00782503 -0.0739366034 0.9497093065 0.0000000000
2853
8.0 15.99491462 0.0561085533 -2.5961079659 0.0000000000
2854
1.0 1.00782503 -0.2795289220 -3.5334973191 1.4971884510
2855
1.0 1.00782503 -0.2795289220 -3.5334973191 -1.4971884510
2856
-0.0000930743 0.0002349018 0.0000000000
2857
0.0003851980 -0.0002388003 0.0000000000
2858
-0.0003176404 0.0000033535 0.0000000000
2859
0.0000384662 -0.0000068287 0.0000000000
2860
-0.0000064747 0.0000036868 -0.0000006114
2861
-0.0000064747 0.0000036868 0.0000006114
2863
Simple Internal Coordinates and Values
2865
(1 1 2) (0.94994079)
2866
(2 2 3) (0.95891521)
2867
(3 4 5) (0.95147844)
2868
(4 4 6) (0.95147844)
2870
(5 1 2 3) (112.87598801)
2871
(6 5 4 6) (112.75028007)
2872
Saving gradient and energy.
2873
Deleting CC binary files
2875
******** OPTKING execution completed ********
2878
******* OPTKING: --disp_load
2879
Reading symmetry information from root area of checkpoint.
2881
Setting chkpt prefix to irrep Ap .
2883
** Geometry for displacement 7 sent to chkpt. **
2887
1 1.5263555 3.4941701 0.0000000
2888
2 -0.1126188 2.7605582 0.0000000
2889
3 -0.0689226 0.9505234 0.0000000
2890
4 0.0561702 -2.5954692 0.0000000
2891
5 -0.2807759 -3.5323881 1.4971885
2892
6 -0.2807759 -3.5323881 -1.4971885
2894
******** OPTKING execution completed ********
2896
******************************************************************************
2897
tstart called on augustus.chemistry.gatech.edu
2898
Wed Mar 12 18:06:05 2008
2901
-Geometry before Center-of-Mass shift (a.u.):
2903
------------ ----------------- ----------------- -----------------
2904
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2905
OXYGEN -0.112618840826 2.760558195170 0.000000000000
2906
HYDROGEN -0.068922558933 0.950523446446 0.000000000000
2907
OXYGEN 0.056170183663 -2.595469167523 0.000000000000
2908
HYDROGEN -0.280775879979 -3.532388099324 1.497188451000
2909
HYDROGEN -0.280775879979 -3.532388099324 -1.497188451000
2912
-Rotational constants (cm-1) :
2913
A = 8.26551 B = 0.22233 C = 0.22090
2914
It is an asymmetric top.
2916
-Geometry after Center-of-Mass shift and reorientation (a.u.):
2918
------------ ----------------- ----------------- -----------------
2919
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
2920
OXYGEN -0.112618840826 2.760558195170 0.000000000000
2921
HYDROGEN -0.068922558933 0.950523446446 0.000000000000
2922
OXYGEN 0.056170183663 -2.595469167523 0.000000000000
2923
HYDROGEN -0.280775879979 -3.532388099324 1.497188451000
2924
HYDROGEN -0.280775879979 -3.532388099324 -1.497188451000
2927
-SYMMETRY INFORMATION:
2928
Computational point group is Cs
2929
Number of irr. rep. = 2
2931
Number of unique atoms = 5
2936
-Basis set on unique center 1:
2937
( (S ( 19.24060000 0.03282800)
2938
( 2.89920000 0.23120800)
2939
( 0.65340000 0.81723800) )
2940
(S ( 0.17760000 1.00000000) )
2943
-Basis set on unique center 2:
2944
( (S ( 7816.54000000 0.00203100)
2945
( 1175.82000000 0.01543600)
2946
( 273.18800000 0.07377100)
2947
( 81.16960000 0.24760600)
2948
( 27.18360000 0.61183200)
2949
( 3.41360000 0.24120500) )
2950
(S ( 9.53220000 1.00000000) )
2951
(S ( 0.93980000 1.00000000) )
2952
(S ( 0.28460000 1.00000000) )
2953
(P ( 35.18320000 0.01958000)
2954
( 7.90400000 0.12418900)
2955
( 2.30510000 0.39472700)
2956
( 0.71710000 0.62737500) )
2957
(P ( 0.21370000 1.00000000) )
2960
-Basis set on unique center 3:
2961
( (S ( 19.24060000 0.03282800)
2962
( 2.89920000 0.23120800)
2963
( 0.65340000 0.81723800) )
2964
(S ( 0.17760000 1.00000000) )
2967
-Basis set on unique center 4:
2968
( (S ( 7816.54000000 0.00203100)
2969
( 1175.82000000 0.01543600)
2970
( 273.18800000 0.07377100)
2971
( 81.16960000 0.24760600)
2972
( 27.18360000 0.61183200)
2973
( 3.41360000 0.24120500) )
2974
(S ( 9.53220000 1.00000000) )
2975
(S ( 0.93980000 1.00000000) )
2976
(S ( 0.28460000 1.00000000) )
2977
(P ( 35.18320000 0.01958000)
2978
( 7.90400000 0.12418900)
2979
( 2.30510000 0.39472700)
2980
( 0.71710000 0.62737500) )
2981
(P ( 0.21370000 1.00000000) )
2984
-Basis set on unique center 5:
2985
( (S ( 19.24060000 0.03282800)
2986
( 2.89920000 0.23120800)
2987
( 0.65340000 0.81723800) )
2988
(S ( 0.17760000 1.00000000) )
2992
-BASIS SET INFORMATION:
2993
Total number of shells = 20
2994
Number of primitives = 40
3004
-Unique atoms in the canonical coordinate system (a.u.):
3006
------------ ----------------- ----------------- -----------------
3007
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3008
OXYGEN -0.112618840826 2.760558195170 0.000000000000
3009
HYDROGEN -0.068922558933 0.950523446446 0.000000000000
3010
OXYGEN 0.056170183663 -2.595469167523 0.000000000000
3011
HYDROGEN -0.280775879979 -3.532388099324 1.497188451000
3014
-Geometry in the canonical coordinate system (a.u.):
3016
------------ ----------------- ----------------- -----------------
3017
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3018
OXYGEN -0.112618840826 2.760558195170 0.000000000000
3019
HYDROGEN -0.068922558933 0.950523446446 0.000000000000
3020
OXYGEN 0.056170183663 -2.595469167523 0.000000000000
3021
HYDROGEN -0.280775879979 -3.532388099324 1.497188451000
3022
HYDROGEN -0.280775879979 -3.532388099324 -1.497188451000
3025
-Geometry in the canonical coordinate system (Angstrom):
3027
------------ ----------------- ----------------- -----------------
3028
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
3029
OXYGEN -0.059595328374 1.460824591424 0.000000000000
3030
HYDROGEN -0.036472250130 0.502995382500 0.000000000000
3031
OXYGEN 0.029723983267 -1.373463233934 0.000000000000
3032
HYDROGEN -0.148580207753 -1.869259416801 0.792278065735
3033
HYDROGEN -0.148580207753 -1.869259416801 -0.792278065735
3036
-Geometry in the reference coordinate system (a.u.):
3038
------------ ----------------- ----------------- -----------------
3039
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3040
OXYGEN -0.112618840826 2.760558195170 0.000000000000
3041
HYDROGEN -0.068922558933 0.950523446446 0.000000000000
3042
OXYGEN 0.056170183663 -2.595469167523 0.000000000000
3043
HYDROGEN -0.280775879979 -3.532388099324 1.497188451000
3044
HYDROGEN -0.280775879979 -3.532388099324 -1.497188451000
3047
--------------------------------------------------------------------------
3049
Nuclear Repulsion Energy (a.u.) = 37.079586227616
3051
-The Interatomic Distances in angstroms:
3056
2 0.9502266 0.0000000
3057
3 1.5888586 0.9581083 0.0000000
3058
4 3.3150812 2.8356949 1.8776259 0.0000000
3059
5 3.9201934 3.4241908 2.5035706 0.9514782 0.0000000
3060
6 3.9201934 3.4241908 2.5035706 0.9514782 1.5845561 0.0000000
3062
Note: To print *all* bond angles, out-of-plane
3063
angles, and torsion angles set print = 3
3066
******************************************************************************
3067
tstop called on augustus.chemistry.gatech.edu
3068
Wed Mar 12 18:06:05 2008
3070
user time = 0.03 seconds = 0.00 minutes
3071
system time = 0.00 seconds = 0.00 minutes
3072
total time = 0 seconds = 0.00 minutes
3073
******************************************************************************
3074
tstart called on augustus.chemistry.gatech.edu
3075
Wed Mar 12 18:06:05 2008
3077
--------------------------------------------
3078
CINTS: An integrals program written in C
3079
Justin T. Fermann and Edward F. Valeev
3080
--------------------------------------------
3085
Integral tolerance = 1e-15
3086
Max. memory to use = 62500000 double words
3087
Number of threads = 1
3088
LIBINT's real type length = 64 bit
3090
-CALCULATION CONSTANTS:
3093
Number of atomic orbitals = 28
3094
Number of symmetry orbitals = 28
3095
Maximum AM in the basis = 1
3097
-SYMMETRY INFORMATION;
3098
Computational point group = Cs
3099
Number of irreps = 2
3101
Wrote 43533 two-electron integrals to IWL file 33
3103
******************************************************************************
3104
tstop called on augustus.chemistry.gatech.edu
3105
Wed Mar 12 18:06:05 2008
3107
user time = 0.12 seconds = 0.00 minutes
3108
system time = 0.01 seconds = 0.00 minutes
3109
total time = 0 seconds = 0.00 minutes
3110
******************************************************************************
3111
tstart called on augustus.chemistry.gatech.edu
3112
Wed Mar 12 18:06:05 2008
3115
------------------------------------------
3117
CSCF3.0: An SCF program written in C
3119
Written by too many people to mention here
3121
------------------------------------------
3133
nuclear repulsion energy 37.0795862276158
3135
using old vector from file30 as initial guess
3136
energy from old vector: -152.03418385
3138
level shift = 0.100000
3140
level shifting will stop after 10 cycles
3141
diis scale factor = 1.000000
3142
iterations before extrapolation = 0
3143
6 error matrices will be kept
3145
keeping integrals in 602880 bytes of core
3147
The lowest eigenvalue of the overlap matrix was 3.052909e-02
3150
Reading Occupations from checkpoint file.
3152
Symmetry block: Ap App
3156
reading integrals in the IWL format from files 33,35,36,37
3157
wrote 36598 integrals to file92
3159
iter total energy delta E delta P diiser
3160
1 -152.0341825978 1.891138e+02 0.000000e+00 0.000000e+00
3161
2 -152.0341836459 1.048111e-06 9.709513e-06 4.210864e-04
3162
3 -152.0341837359 8.998603e-08 3.540334e-06 8.748416e-05
3163
4 -152.0341837392 3.338471e-09 7.563310e-07 1.394261e-05
3164
5 -152.0341837397 5.464642e-10 2.676705e-07 6.626708e-06
3165
6 -152.0341837398 5.755396e-11 1.235990e-07 2.610630e-06
3166
7 -152.0341837398 2.899014e-12 2.904011e-08 5.792161e-07
3167
8 -152.0341837398 1.989520e-13 5.201431e-09 1.442563e-07
3168
9 -152.0341837398 8.526513e-14 1.874783e-09 2.756825e-08
3169
10 -152.0341837398 -1.136868e-13 2.344235e-10 4.513988e-09
3170
11 -152.0341837398 8.526513e-14 4.558563e-11 1.059617e-09
3171
12 -152.0341837398 -2.842171e-14 7.787280e-12 3.806980e-10
3172
13 -152.0341837398 1.136868e-13 4.283013e-12 1.382253e-10
3173
14 -152.0341837398 -1.705303e-13 1.664937e-12 2.995116e-11
3174
15 -152.0341837398 8.526513e-14 4.418185e-13 1.089794e-11
3176
Correcting phases of orbitals.
3178
Orbital energies (a.u.):
3180
Doubly occupied orbitals
3181
1Ap -20.585652 2Ap -20.506009 3Ap -1.389349
3182
4Ap -1.311174 1App -0.767071 5Ap -0.700138
3183
6Ap -0.594044 7Ap -0.538182 8Ap -0.506792
3188
9Ap 0.196883 10Ap 0.282147 3App 0.291893
3189
11Ap 0.459473 12Ap 0.819026 4App 0.843839
3190
13Ap 0.907690 5App 0.972794 14Ap 0.987228
3191
15Ap 1.033812 16Ap 1.171776 6App 1.234072
3192
17Ap 1.237248 18Ap 1.367442 19Ap 1.601887
3193
20Ap 1.941696 21Ap 43.307591 22Ap 43.448561
3196
* SCF total energy = -152.034183739800
3197
kinetic energy = 152.134212802055
3198
nuc. attr. energy = -435.642929417360
3199
elec. rep. energy = 131.474532875505
3200
potential energy = -304.168396541855
3201
virial theorem = 2.000657937970
3202
wavefunction norm = 1.000000000000
3203
******************************************************************************
3204
tstop called on augustus.chemistry.gatech.edu
3205
Wed Mar 12 18:06:05 2008
3207
user time = 0.02 seconds = 0.00 minutes
3208
system time = 0.00 seconds = 0.00 minutes
3209
total time = 0 seconds = 0.00 minutes
3210
******************************************************************************
3211
tstart called on augustus.chemistry.gatech.edu
3212
Wed Mar 12 18:06:05 2008
3214
--------------------------------------------
3215
CINTS: An integrals program written in C
3216
Justin T. Fermann and Edward F. Valeev
3217
--------------------------------------------
3222
Integral tolerance = 1e-15
3223
Max. memory to use = 62500000 double words
3224
Number of threads = 1
3225
LIBINT's real type length = 64 bit
3227
-CALCULATION CONSTANTS:
3230
Number of atomic orbitals = 28
3231
Number of symmetry orbitals = 28
3232
Maximum AM in the basis = 1
3234
-SYMMETRY INFORMATION;
3235
Computational point group = Cs
3236
Number of irreps = 2
3237
Rotational invariance condition satisfied.
3238
|X cross Grad| = 0.000000000006 (it is the accuracy of the computed forces)
3242
-SCF forces in the reference frame (a.u.):
3244
------ ----------------- ----------------- -----------------
3245
1 0.000231680740 0.000102604858 0.000000000000
3246
2 -0.000213332680 -0.001083273392 0.000000000000
3247
3 -0.000014692621 0.000957555554 0.000000000000
3248
4 -0.000006583388 0.000021580765 0.000000000000
3249
5 0.000001463974 0.000000766107 0.000001881138
3250
6 0.000001463974 0.000000766107 -0.000001881138
3252
******************************************************************************
3253
tstop called on augustus.chemistry.gatech.edu
3254
Wed Mar 12 18:06:05 2008
3256
user time = 0.50 seconds = 0.01 minutes
3257
system time = 0.00 seconds = 0.00 minutes
3258
total time = 0 seconds = 0.00 minutes
3260
******* OPTKING: --grad_save
3262
Cartesian geometry and possibly gradient in a.u. with masses
3263
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
3264
8.0 15.99491462 -0.1126188408 2.7605581952 0.0000000000
3265
1.0 1.00782503 -0.0689225589 0.9505234464 0.0000000000
3266
8.0 15.99491462 0.0561701837 -2.5954691675 0.0000000000
3267
1.0 1.00782503 -0.2807758800 -3.5323880993 1.4971884510
3268
1.0 1.00782503 -0.2807758800 -3.5323880993 -1.4971884510
3269
0.0002316807 0.0001026049 0.0000000000
3270
-0.0002133327 -0.0010832734 0.0000000000
3271
-0.0000146926 0.0009575556 0.0000000000
3272
-0.0000065834 0.0000215808 0.0000000000
3273
0.0000014640 0.0000007661 0.0000018811
3274
0.0000014640 0.0000007661 -0.0000018811
3276
Simple Internal Coordinates and Values
3278
(1 1 2) (0.95022660)
3279
(2 2 3) (0.95810828)
3280
(3 4 5) (0.95147820)
3281
(4 4 6) (0.95147820)
3283
(5 1 2 3) (112.73057656)
3284
(6 5 4 6) (112.75032217)
3285
Saving gradient and energy.
3286
Deleting CC binary files
3288
******** OPTKING execution completed ********
3291
******* OPTKING: --disp_load
3292
Reading symmetry information from root area of checkpoint.
3294
Setting chkpt prefix to irrep Ap .
3296
** Geometry for displacement 8 sent to chkpt. **
3300
1 1.5263555 3.4941701 0.0000000
3301
2 -0.1126188 2.7623922 0.0000000
3302
3 -0.0698068 0.9489597 0.0000000
3303
4 0.0561928 -2.5970008 0.0000000
3304
5 -0.2805136 -3.5340059 1.4971885
3305
6 -0.2805136 -3.5340059 -1.4971885
3307
******** OPTKING execution completed ********
3309
******************************************************************************
3310
tstart called on augustus.chemistry.gatech.edu
3311
Wed Mar 12 18:06:06 2008
3314
-Geometry before Center-of-Mass shift (a.u.):
3316
------------ ----------------- ----------------- -----------------
3317
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3318
OXYGEN -0.112618840826 2.762392237353 0.000000000000
3319
HYDROGEN -0.069806848857 0.948959694948 0.000000000000
3320
OXYGEN 0.056192846278 -2.597000808131 0.000000000000
3321
HYDROGEN -0.280513571090 -3.534005889800 1.497188451000
3322
HYDROGEN -0.280513571090 -3.534005889800 -1.497188451000
3325
-Rotational constants (cm-1) :
3326
A = 8.26566 B = 0.22207 C = 0.22065
3327
It is an asymmetric top.
3329
-Geometry after Center-of-Mass shift and reorientation (a.u.):
3331
------------ ----------------- ----------------- -----------------
3332
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3333
OXYGEN -0.112618840826 2.762392237353 0.000000000000
3334
HYDROGEN -0.069806848857 0.948959694948 0.000000000000
3335
OXYGEN 0.056192846278 -2.597000808131 0.000000000000
3336
HYDROGEN -0.280513571090 -3.534005889800 1.497188451000
3337
HYDROGEN -0.280513571090 -3.534005889800 -1.497188451000
3340
-SYMMETRY INFORMATION:
3341
Computational point group is Cs
3342
Number of irr. rep. = 2
3344
Number of unique atoms = 5
3349
-Basis set on unique center 1:
3350
( (S ( 19.24060000 0.03282800)
3351
( 2.89920000 0.23120800)
3352
( 0.65340000 0.81723800) )
3353
(S ( 0.17760000 1.00000000) )
3356
-Basis set on unique center 2:
3357
( (S ( 7816.54000000 0.00203100)
3358
( 1175.82000000 0.01543600)
3359
( 273.18800000 0.07377100)
3360
( 81.16960000 0.24760600)
3361
( 27.18360000 0.61183200)
3362
( 3.41360000 0.24120500) )
3363
(S ( 9.53220000 1.00000000) )
3364
(S ( 0.93980000 1.00000000) )
3365
(S ( 0.28460000 1.00000000) )
3366
(P ( 35.18320000 0.01958000)
3367
( 7.90400000 0.12418900)
3368
( 2.30510000 0.39472700)
3369
( 0.71710000 0.62737500) )
3370
(P ( 0.21370000 1.00000000) )
3373
-Basis set on unique center 3:
3374
( (S ( 19.24060000 0.03282800)
3375
( 2.89920000 0.23120800)
3376
( 0.65340000 0.81723800) )
3377
(S ( 0.17760000 1.00000000) )
3380
-Basis set on unique center 4:
3381
( (S ( 7816.54000000 0.00203100)
3382
( 1175.82000000 0.01543600)
3383
( 273.18800000 0.07377100)
3384
( 81.16960000 0.24760600)
3385
( 27.18360000 0.61183200)
3386
( 3.41360000 0.24120500) )
3387
(S ( 9.53220000 1.00000000) )
3388
(S ( 0.93980000 1.00000000) )
3389
(S ( 0.28460000 1.00000000) )
3390
(P ( 35.18320000 0.01958000)
3391
( 7.90400000 0.12418900)
3392
( 2.30510000 0.39472700)
3393
( 0.71710000 0.62737500) )
3394
(P ( 0.21370000 1.00000000) )
3397
-Basis set on unique center 5:
3398
( (S ( 19.24060000 0.03282800)
3399
( 2.89920000 0.23120800)
3400
( 0.65340000 0.81723800) )
3401
(S ( 0.17760000 1.00000000) )
3405
-BASIS SET INFORMATION:
3406
Total number of shells = 20
3407
Number of primitives = 40
3417
-Unique atoms in the canonical coordinate system (a.u.):
3419
------------ ----------------- ----------------- -----------------
3420
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3421
OXYGEN -0.112618840826 2.762392237353 0.000000000000
3422
HYDROGEN -0.069806848857 0.948959694948 0.000000000000
3423
OXYGEN 0.056192846278 -2.597000808131 0.000000000000
3424
HYDROGEN -0.280513571090 -3.534005889800 1.497188451000
3427
-Geometry in the canonical coordinate system (a.u.):
3429
------------ ----------------- ----------------- -----------------
3430
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3431
OXYGEN -0.112618840826 2.762392237353 0.000000000000
3432
HYDROGEN -0.069806848857 0.948959694948 0.000000000000
3433
OXYGEN 0.056192846278 -2.597000808131 0.000000000000
3434
HYDROGEN -0.280513571090 -3.534005889800 1.497188451000
3435
HYDROGEN -0.280513571090 -3.534005889800 -1.497188451000
3438
-Geometry in the canonical coordinate system (Angstrom):
3440
------------ ----------------- ----------------- -----------------
3441
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
3442
OXYGEN -0.059595328374 1.461795124821 0.000000000000
3443
HYDROGEN -0.036940196239 0.502167880785 0.000000000000
3444
OXYGEN 0.029735975807 -1.374273743298 0.000000000000
3445
HYDROGEN -0.148441399857 -1.870115514714 0.792278065735
3446
HYDROGEN -0.148441399857 -1.870115514714 -0.792278065735
3449
-Geometry in the reference coordinate system (a.u.):
3451
------------ ----------------- ----------------- -----------------
3452
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3453
OXYGEN -0.112618840826 2.762392237353 0.000000000000
3454
HYDROGEN -0.069806848857 0.948959694948 0.000000000000
3455
OXYGEN 0.056192846278 -2.597000808131 0.000000000000
3456
HYDROGEN -0.280513571090 -3.534005889800 1.497188451000
3457
HYDROGEN -0.280513571090 -3.534005889800 -1.497188451000
3460
--------------------------------------------------------------------------
3462
Nuclear Repulsion Energy (a.u.) = 37.063892406643
3464
-The Interatomic Distances in angstroms:
3469
2 0.9498305 0.0000000
3470
3 1.5898082 0.9598946 0.0000000
3471
4 3.3158662 2.8374754 1.8776259 0.0000000
3472
5 3.9209715 3.4259636 2.5035706 0.9514782 0.0000000
3473
6 3.9209715 3.4259636 2.5035706 0.9514782 1.5845561 0.0000000
3475
Note: To print *all* bond angles, out-of-plane
3476
angles, and torsion angles set print = 3
3479
******************************************************************************
3480
tstop called on augustus.chemistry.gatech.edu
3481
Wed Mar 12 18:06:06 2008
3483
user time = 0.04 seconds = 0.00 minutes
3484
system time = 0.00 seconds = 0.00 minutes
3485
total time = 0 seconds = 0.00 minutes
3486
******************************************************************************
3487
tstart called on augustus.chemistry.gatech.edu
3488
Wed Mar 12 18:06:06 2008
3490
--------------------------------------------
3491
CINTS: An integrals program written in C
3492
Justin T. Fermann and Edward F. Valeev
3493
--------------------------------------------
3498
Integral tolerance = 1e-15
3499
Max. memory to use = 62500000 double words
3500
Number of threads = 1
3501
LIBINT's real type length = 64 bit
3503
-CALCULATION CONSTANTS:
3506
Number of atomic orbitals = 28
3507
Number of symmetry orbitals = 28
3508
Maximum AM in the basis = 1
3510
-SYMMETRY INFORMATION;
3511
Computational point group = Cs
3512
Number of irreps = 2
3514
Wrote 43530 two-electron integrals to IWL file 33
3516
******************************************************************************
3517
tstop called on augustus.chemistry.gatech.edu
3518
Wed Mar 12 18:06:06 2008
3520
user time = 0.13 seconds = 0.00 minutes
3521
system time = 0.00 seconds = 0.00 minutes
3522
total time = 0 seconds = 0.00 minutes
3523
******************************************************************************
3524
tstart called on augustus.chemistry.gatech.edu
3525
Wed Mar 12 18:06:06 2008
3528
------------------------------------------
3530
CSCF3.0: An SCF program written in C
3532
Written by too many people to mention here
3534
------------------------------------------
3546
nuclear repulsion energy 37.0638924066430
3548
using old vector from file30 as initial guess
3549
energy from old vector: -152.03418374
3551
level shift = 0.100000
3553
level shifting will stop after 10 cycles
3554
diis scale factor = 1.000000
3555
iterations before extrapolation = 0
3556
6 error matrices will be kept
3558
keeping integrals in 602880 bytes of core
3560
The lowest eigenvalue of the overlap matrix was 3.066127e-02
3563
Reading Occupations from checkpoint file.
3565
Symmetry block: Ap App
3569
reading integrals in the IWL format from files 33,35,36,37
3570
wrote 36598 integrals to file92
3572
iter total energy delta E delta P diiser
3573
1 -152.0341824127 1.890981e+02 0.000000e+00 0.000000e+00
3574
2 -152.0341836267 1.214038e-06 1.061429e-05 3.584546e-04
3575
3 -152.0341837212 9.451261e-08 3.028385e-06 9.628631e-05
3576
4 -152.0341837425 2.126330e-08 1.077350e-06 5.617199e-05
3577
5 -152.0341837439 1.417447e-09 4.490034e-07 1.122156e-05
3578
6 -152.0341837439 5.024958e-11 9.871056e-08 1.771563e-06
3579
7 -152.0341837439 3.808509e-12 1.959435e-08 6.105329e-07
3580
8 -152.0341837439 3.694822e-13 9.327549e-09 1.306718e-07
3581
9 -152.0341837439 8.526513e-14 1.596019e-09 2.045010e-08
3582
10 -152.0341837439 -1.705303e-13 3.752471e-10 5.286825e-09
3583
11 -152.0341837439 8.526513e-14 7.523980e-11 1.219484e-09
3584
12 -152.0341837439 2.842171e-14 2.506896e-11 6.742577e-10
3585
13 -152.0341837439 -1.421085e-13 6.568659e-12 1.117216e-10
3586
14 -152.0341837439 1.421085e-13 1.995609e-12 3.725393e-11
3587
15 -152.0341837439 5.684342e-14 7.230749e-13 1.477372e-11
3589
Correcting phases of orbitals.
3591
Orbital energies (a.u.):
3593
Doubly occupied orbitals
3594
1Ap -20.585738 2Ap -20.506087 3Ap -1.389420
3595
4Ap -1.310825 1App -0.767146 5Ap -0.699717
3596
6Ap -0.594107 7Ap -0.538266 8Ap -0.506671
3601
9Ap 0.196802 10Ap 0.282203 3App 0.291839
3602
11Ap 0.458759 12Ap 0.819019 4App 0.843927
3603
13Ap 0.907947 5App 0.972600 14Ap 0.987199
3604
15Ap 1.033886 16Ap 1.171540 6App 1.234006
3605
17Ap 1.237190 18Ap 1.366610 19Ap 1.601836
3606
20Ap 1.940724 21Ap 43.307503 22Ap 43.448041
3609
* SCF total energy = -152.034183743941
3610
kinetic energy = 152.131505615698
3611
nuc. attr. energy = -435.609864329574
3612
elec. rep. energy = 131.444174969935
3613
potential energy = -304.165689359639
3614
virial theorem = 2.000640131511
3615
wavefunction norm = 1.000000000000
3616
******************************************************************************
3617
tstop called on augustus.chemistry.gatech.edu
3618
Wed Mar 12 18:06:06 2008
3620
user time = 0.02 seconds = 0.00 minutes
3621
system time = 0.00 seconds = 0.00 minutes
3622
total time = 0 seconds = 0.00 minutes
3623
******************************************************************************
3624
tstart called on augustus.chemistry.gatech.edu
3625
Wed Mar 12 18:06:06 2008
3627
--------------------------------------------
3628
CINTS: An integrals program written in C
3629
Justin T. Fermann and Edward F. Valeev
3630
--------------------------------------------
3635
Integral tolerance = 1e-15
3636
Max. memory to use = 62500000 double words
3637
Number of threads = 1
3638
LIBINT's real type length = 64 bit
3640
-CALCULATION CONSTANTS:
3643
Number of atomic orbitals = 28
3644
Number of symmetry orbitals = 28
3645
Maximum AM in the basis = 1
3647
-SYMMETRY INFORMATION;
3648
Computational point group = Cs
3649
Number of irreps = 2
3650
Rotational invariance condition satisfied.
3651
|X cross Grad| = 0.000000000003 (it is the accuracy of the computed forces)
3655
-SCF forces in the reference frame (a.u.):
3657
------ ----------------- ----------------- -----------------
3658
1 -0.000232313155 -0.000102567051 0.000000000000
3659
2 0.000214699174 0.001076673065 0.000000000000
3660
3 0.000013947029 -0.000950964451 0.000000000000
3661
4 0.000006516363 -0.000021812013 0.000000000000
3662
5 -0.000001424705 -0.000000664775 -0.000002204895
3663
6 -0.000001424705 -0.000000664775 0.000002204895
3665
******************************************************************************
3666
tstop called on augustus.chemistry.gatech.edu
3667
Wed Mar 12 18:06:07 2008
3669
user time = 0.50 seconds = 0.01 minutes
3670
system time = 0.00 seconds = 0.00 minutes
3671
total time = 1 seconds = 0.02 minutes
3673
******* OPTKING: --grad_save
3675
Cartesian geometry and possibly gradient in a.u. with masses
3676
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
3677
8.0 15.99491462 -0.1126188408 2.7623922374 0.0000000000
3678
1.0 1.00782503 -0.0698068489 0.9489596949 0.0000000000
3679
8.0 15.99491462 0.0561928463 -2.5970008081 0.0000000000
3680
1.0 1.00782503 -0.2805135711 -3.5340058898 1.4971884510
3681
1.0 1.00782503 -0.2805135711 -3.5340058898 -1.4971884510
3682
-0.0002323132 -0.0001025671 0.0000000000
3683
0.0002146992 0.0010766731 0.0000000000
3684
0.0000139470 -0.0009509645 0.0000000000
3685
0.0000065164 -0.0000218120 0.0000000000
3686
-0.0000014247 -0.0000006648 -0.0000022049
3687
-0.0000014247 -0.0000006648 0.0000022049
3689
Simple Internal Coordinates and Values
3691
(1 1 2) (0.94983050)
3692
(2 2 3) (0.95989463)
3693
(3 4 5) (0.95147820)
3694
(4 4 6) (0.95147820)
3696
(5 1 2 3) (112.70765423)
3697
(6 5 4 6) (112.75032217)
3698
Saving gradient and energy.
3699
Deleting CC binary files
3701
******** OPTKING execution completed ********
3704
******* OPTKING: --disp_load
3705
Reading symmetry information from root area of checkpoint.
3707
Setting chkpt prefix to irrep Ap .
3709
** Geometry for displacement 9 sent to chkpt. **
3713
1 1.5263555 3.4941701 0.0000000
3714
2 -0.1126188 2.7614752 0.0000000
3715
3 -0.0710636 0.9500334 0.0000000
3716
4 0.0566444 -2.5963836 0.0000000
3717
5 -0.2834686 -3.5321640 1.4971885
3718
6 -0.2834686 -3.5321640 -1.4971885
3720
******** OPTKING execution completed ********
3722
******************************************************************************
3723
tstart called on augustus.chemistry.gatech.edu
3724
Wed Mar 12 18:06:07 2008
3727
-Geometry before Center-of-Mass shift (a.u.):
3729
------------ ----------------- ----------------- -----------------
3730
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3731
OXYGEN -0.112618840826 2.761475216261 0.000000000000
3732
HYDROGEN -0.071063623532 0.950033415467 0.000000000000
3733
OXYGEN 0.056644426946 -2.596383554359 0.000000000000
3734
HYDROGEN -0.283468640202 -3.532163987612 1.497188451000
3735
HYDROGEN -0.283468640202 -3.532163987612 -1.497188451000
3738
-Rotational constants (cm-1) :
3739
A = 8.26072 B = 0.22220 C = 0.22077
3740
It is an asymmetric top.
3742
-Geometry after Center-of-Mass shift and reorientation (a.u.):
3744
------------ ----------------- ----------------- -----------------
3745
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3746
OXYGEN -0.112618840826 2.761475216261 0.000000000000
3747
HYDROGEN -0.071063623532 0.950033415467 0.000000000000
3748
OXYGEN 0.056644426946 -2.596383554359 0.000000000000
3749
HYDROGEN -0.283468640202 -3.532163987612 1.497188451000
3750
HYDROGEN -0.283468640202 -3.532163987612 -1.497188451000
3753
-SYMMETRY INFORMATION:
3754
Computational point group is Cs
3755
Number of irr. rep. = 2
3757
Number of unique atoms = 5
3762
-Basis set on unique center 1:
3763
( (S ( 19.24060000 0.03282800)
3764
( 2.89920000 0.23120800)
3765
( 0.65340000 0.81723800) )
3766
(S ( 0.17760000 1.00000000) )
3769
-Basis set on unique center 2:
3770
( (S ( 7816.54000000 0.00203100)
3771
( 1175.82000000 0.01543600)
3772
( 273.18800000 0.07377100)
3773
( 81.16960000 0.24760600)
3774
( 27.18360000 0.61183200)
3775
( 3.41360000 0.24120500) )
3776
(S ( 9.53220000 1.00000000) )
3777
(S ( 0.93980000 1.00000000) )
3778
(S ( 0.28460000 1.00000000) )
3779
(P ( 35.18320000 0.01958000)
3780
( 7.90400000 0.12418900)
3781
( 2.30510000 0.39472700)
3782
( 0.71710000 0.62737500) )
3783
(P ( 0.21370000 1.00000000) )
3786
-Basis set on unique center 3:
3787
( (S ( 19.24060000 0.03282800)
3788
( 2.89920000 0.23120800)
3789
( 0.65340000 0.81723800) )
3790
(S ( 0.17760000 1.00000000) )
3793
-Basis set on unique center 4:
3794
( (S ( 7816.54000000 0.00203100)
3795
( 1175.82000000 0.01543600)
3796
( 273.18800000 0.07377100)
3797
( 81.16960000 0.24760600)
3798
( 27.18360000 0.61183200)
3799
( 3.41360000 0.24120500) )
3800
(S ( 9.53220000 1.00000000) )
3801
(S ( 0.93980000 1.00000000) )
3802
(S ( 0.28460000 1.00000000) )
3803
(P ( 35.18320000 0.01958000)
3804
( 7.90400000 0.12418900)
3805
( 2.30510000 0.39472700)
3806
( 0.71710000 0.62737500) )
3807
(P ( 0.21370000 1.00000000) )
3810
-Basis set on unique center 5:
3811
( (S ( 19.24060000 0.03282800)
3812
( 2.89920000 0.23120800)
3813
( 0.65340000 0.81723800) )
3814
(S ( 0.17760000 1.00000000) )
3818
-BASIS SET INFORMATION:
3819
Total number of shells = 20
3820
Number of primitives = 40
3830
-Unique atoms in the canonical coordinate system (a.u.):
3832
------------ ----------------- ----------------- -----------------
3833
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3834
OXYGEN -0.112618840826 2.761475216261 0.000000000000
3835
HYDROGEN -0.071063623532 0.950033415467 0.000000000000
3836
OXYGEN 0.056644426946 -2.596383554359 0.000000000000
3837
HYDROGEN -0.283468640202 -3.532163987612 1.497188451000
3840
-Geometry in the canonical coordinate system (a.u.):
3842
------------ ----------------- ----------------- -----------------
3843
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3844
OXYGEN -0.112618840826 2.761475216261 0.000000000000
3845
HYDROGEN -0.071063623532 0.950033415467 0.000000000000
3846
OXYGEN 0.056644426946 -2.596383554359 0.000000000000
3847
HYDROGEN -0.283468640202 -3.532163987612 1.497188451000
3848
HYDROGEN -0.283468640202 -3.532163987612 -1.497188451000
3851
-Geometry in the canonical coordinate system (Angstrom):
3853
------------ ----------------- ----------------- -----------------
3854
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
3855
OXYGEN -0.059595328374 1.461309858123 0.000000000000
3856
HYDROGEN -0.037605252805 0.502736069255 0.000000000000
3857
OXYGEN 0.029974942022 -1.373947106645 0.000000000000
3858
HYDROGEN -0.150005155200 -1.869140821981 0.792278065735
3859
HYDROGEN -0.150005155200 -1.869140821981 -0.792278065735
3862
-Geometry in the reference coordinate system (a.u.):
3864
------------ ----------------- ----------------- -----------------
3865
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
3866
OXYGEN -0.112618840826 2.761475216261 0.000000000000
3867
HYDROGEN -0.071063623532 0.950033415467 0.000000000000
3868
OXYGEN 0.056644426946 -2.596383554359 0.000000000000
3869
HYDROGEN -0.283468640202 -3.532163987612 1.497188451000
3870
HYDROGEN -0.283468640202 -3.532163987612 -1.497188451000
3873
--------------------------------------------------------------------------
3875
Nuclear Repulsion Energy (a.u.) = 37.072177960232
3877
-The Interatomic Distances in angstroms:
3882
2 0.9500284 0.0000000
3883
3 1.5896804 0.9588260 0.0000000
3884
4 3.3154927 2.8366714 1.8778996 0.0000000
3885
5 3.9204287 3.4245847 2.5032256 0.9514800 0.0000000
3886
6 3.9204287 3.4245847 2.5032256 0.9514800 1.5845561 0.0000000
3888
Note: To print *all* bond angles, out-of-plane
3889
angles, and torsion angles set print = 3
3892
******************************************************************************
3893
tstop called on augustus.chemistry.gatech.edu
3894
Wed Mar 12 18:06:07 2008
3896
user time = 0.04 seconds = 0.00 minutes
3897
system time = 0.00 seconds = 0.00 minutes
3898
total time = 0 seconds = 0.00 minutes
3899
******************************************************************************
3900
tstart called on augustus.chemistry.gatech.edu
3901
Wed Mar 12 18:06:07 2008
3903
--------------------------------------------
3904
CINTS: An integrals program written in C
3905
Justin T. Fermann and Edward F. Valeev
3906
--------------------------------------------
3911
Integral tolerance = 1e-15
3912
Max. memory to use = 62500000 double words
3913
Number of threads = 1
3914
LIBINT's real type length = 64 bit
3916
-CALCULATION CONSTANTS:
3919
Number of atomic orbitals = 28
3920
Number of symmetry orbitals = 28
3921
Maximum AM in the basis = 1
3923
-SYMMETRY INFORMATION;
3924
Computational point group = Cs
3925
Number of irreps = 2
3927
Wrote 43533 two-electron integrals to IWL file 33
3929
******************************************************************************
3930
tstop called on augustus.chemistry.gatech.edu
3931
Wed Mar 12 18:06:08 2008
3933
user time = 0.13 seconds = 0.00 minutes
3934
system time = 0.00 seconds = 0.00 minutes
3935
total time = 1 seconds = 0.02 minutes
3936
******************************************************************************
3937
tstart called on augustus.chemistry.gatech.edu
3938
Wed Mar 12 18:06:08 2008
3941
------------------------------------------
3943
CSCF3.0: An SCF program written in C
3945
Written by too many people to mention here
3947
------------------------------------------
3959
nuclear repulsion energy 37.0721779602318
3961
using old vector from file30 as initial guess
3962
energy from old vector: -152.03418374
3964
level shift = 0.100000
3966
level shifting will stop after 10 cycles
3967
diis scale factor = 1.000000
3968
iterations before extrapolation = 0
3969
6 error matrices will be kept
3971
keeping integrals in 602880 bytes of core
3973
The lowest eigenvalue of the overlap matrix was 3.059907e-02
3976
Reading Occupations from checkpoint file.
3978
Symmetry block: Ap App
3982
reading integrals in the IWL format from files 33,35,36,37
3983
wrote 36598 integrals to file92
3985
iter total energy delta E delta P diiser
3986
1 -152.0341831244 1.891064e+02 0.000000e+00 0.000000e+00
3987
2 -152.0341842882 1.163836e-06 1.094606e-05 5.659554e-04
3988
3 -152.0341844040 1.157790e-07 4.071696e-06 1.517231e-04
3989
4 -152.0341844262 2.219161e-08 1.372668e-06 4.613304e-05
3990
5 -152.0341844296 3.438089e-09 9.450563e-07 2.022032e-05
3991
6 -152.0341844298 1.592468e-10 2.287252e-07 4.393903e-06
3992
7 -152.0341844298 4.604317e-12 2.217020e-08 6.102232e-07
3993
8 -152.0341844298 5.400125e-13 1.064403e-08 1.978179e-07
3994
9 -152.0341844298 -8.526513e-14 1.911657e-09 4.102320e-08
3995
10 -152.0341844298 8.526513e-14 3.680884e-10 7.678488e-09
3996
11 -152.0341844298 1.421085e-13 5.961694e-11 1.864677e-09
3997
12 -152.0341844298 -1.136868e-13 2.316640e-11 1.073680e-09
3998
13 -152.0341844298 -8.526513e-14 7.546143e-12 1.286742e-10
3999
14 -152.0341844298 5.684342e-14 3.220075e-12 5.792993e-11
4000
15 -152.0341844298 -8.526513e-14 9.552421e-13 2.040287e-11
4002
Correcting phases of orbitals.
4004
Orbital energies (a.u.):
4006
Doubly occupied orbitals
4007
1Ap -20.585692 2Ap -20.506033 3Ap -1.389384
4008
4Ap -1.311020 1App -0.767103 5Ap -0.700064
4009
6Ap -0.594082 7Ap -0.538234 8Ap -0.506679
4014
9Ap 0.196846 10Ap 0.282160 3App 0.291874
4015
11Ap 0.459116 12Ap 0.819048 4App 0.843904
4016
13Ap 0.907671 5App 0.972664 14Ap 0.987316
4017
15Ap 1.033776 16Ap 1.171742 6App 1.234039
4018
17Ap 1.236943 18Ap 1.367193 19Ap 1.601828
4019
20Ap 1.941168 21Ap 43.307561 22Ap 43.448287
4022
* SCF total energy = -152.034184429814
4023
kinetic energy = 152.133066086151
4024
nuc. attr. energy = -435.627249709162
4025
elec. rep. energy = 131.459999193197
4026
potential energy = -304.167250515965
4027
virial theorem = 2.000650390941
4028
wavefunction norm = 1.000000000000
4029
******************************************************************************
4030
tstop called on augustus.chemistry.gatech.edu
4031
Wed Mar 12 18:06:08 2008
4033
user time = 0.02 seconds = 0.00 minutes
4034
system time = 0.00 seconds = 0.00 minutes
4035
total time = 0 seconds = 0.00 minutes
4036
******************************************************************************
4037
tstart called on augustus.chemistry.gatech.edu
4038
Wed Mar 12 18:06:08 2008
4040
--------------------------------------------
4041
CINTS: An integrals program written in C
4042
Justin T. Fermann and Edward F. Valeev
4043
--------------------------------------------
4048
Integral tolerance = 1e-15
4049
Max. memory to use = 62500000 double words
4050
Number of threads = 1
4051
LIBINT's real type length = 64 bit
4053
-CALCULATION CONSTANTS:
4056
Number of atomic orbitals = 28
4057
Number of symmetry orbitals = 28
4058
Maximum AM in the basis = 1
4060
-SYMMETRY INFORMATION;
4061
Computational point group = Cs
4062
Number of irreps = 2
4063
Rotational invariance condition satisfied.
4064
|X cross Grad| = 0.000000000006 (it is the accuracy of the computed forces)
4068
-SCF forces in the reference frame (a.u.):
4070
------ ----------------- ----------------- -----------------
4071
1 0.000002589944 0.000095995155 0.000000000000
4072
2 0.000109324532 -0.000247030119 0.000000000000
4073
3 -0.000131169486 0.000149936691 0.000000000000
4074
4 0.000042413318 -0.000015781822 0.000000000000
4075
5 -0.000011579154 0.000008440048 0.000001788976
4076
6 -0.000011579154 0.000008440048 -0.000001788976
4078
******************************************************************************
4079
tstop called on augustus.chemistry.gatech.edu
4080
Wed Mar 12 18:06:08 2008
4082
user time = 0.50 seconds = 0.01 minutes
4083
system time = 0.00 seconds = 0.00 minutes
4084
total time = 0 seconds = 0.00 minutes
4086
******* OPTKING: --grad_save
4088
Cartesian geometry and possibly gradient in a.u. with masses
4089
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
4090
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
4091
1.0 1.00782503 -0.0710636235 0.9500334155 0.0000000000
4092
8.0 15.99491462 0.0566444269 -2.5963835544 0.0000000000
4093
1.0 1.00782503 -0.2834686402 -3.5321639876 1.4971884510
4094
1.0 1.00782503 -0.2834686402 -3.5321639876 -1.4971884510
4095
0.0000025899 0.0000959952 0.0000000000
4096
0.0001093245 -0.0002470301 0.0000000000
4097
-0.0001311695 0.0001499367 0.0000000000
4098
0.0000424133 -0.0000157818 0.0000000000
4099
-0.0000115792 0.0000084400 0.0000017890
4100
-0.0000115792 0.0000084400 -0.0000017890
4102
Simple Internal Coordinates and Values
4104
(1 1 2) (0.95002845)
4105
(2 2 3) (0.95882599)
4106
(3 4 5) (0.95148000)
4107
(4 4 6) (0.95148000)
4109
(5 1 2 3) (112.77262219)
4110
(6 5 4 6) (112.74999749)
4111
Saving gradient and energy.
4112
Deleting CC binary files
4114
******** OPTKING execution completed ********
4117
******* OPTKING: --disp_load
4118
Reading symmetry information from root area of checkpoint.
4120
Setting chkpt prefix to irrep Ap .
4122
** Geometry for displacement 10 sent to chkpt. **
4126
1 1.5263555 3.4941701 0.0000000
4127
2 -0.1126188 2.7614752 0.0000000
4128
3 -0.0676658 0.9494497 0.0000000
4129
4 0.0557186 -2.5960864 0.0000000
4130
5 -0.2778208 -3.5342300 1.4971885
4131
6 -0.2778208 -3.5342300 -1.4971885
4133
******** OPTKING execution completed ********
4135
******************************************************************************
4136
tstart called on augustus.chemistry.gatech.edu
4137
Wed Mar 12 18:06:09 2008
4140
-Geometry before Center-of-Mass shift (a.u.):
4142
------------ ----------------- ----------------- -----------------
4143
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4144
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4145
HYDROGEN -0.067665784257 0.949449725927 0.000000000000
4146
OXYGEN 0.055718602996 -2.596086421296 0.000000000000
4147
HYDROGEN -0.277820810867 -3.534230001513 1.497188451000
4148
HYDROGEN -0.277820810867 -3.534230001513 -1.497188451000
4151
-Rotational constants (cm-1) :
4152
A = 8.27040 B = 0.22220 C = 0.22077
4153
It is an asymmetric top.
4155
-Geometry after Center-of-Mass shift and reorientation (a.u.):
4157
------------ ----------------- ----------------- -----------------
4158
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4159
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4160
HYDROGEN -0.067665784257 0.949449725927 0.000000000000
4161
OXYGEN 0.055718602996 -2.596086421296 0.000000000000
4162
HYDROGEN -0.277820810867 -3.534230001513 1.497188451000
4163
HYDROGEN -0.277820810867 -3.534230001513 -1.497188451000
4166
-SYMMETRY INFORMATION:
4167
Computational point group is Cs
4168
Number of irr. rep. = 2
4170
Number of unique atoms = 5
4175
-Basis set on unique center 1:
4176
( (S ( 19.24060000 0.03282800)
4177
( 2.89920000 0.23120800)
4178
( 0.65340000 0.81723800) )
4179
(S ( 0.17760000 1.00000000) )
4182
-Basis set on unique center 2:
4183
( (S ( 7816.54000000 0.00203100)
4184
( 1175.82000000 0.01543600)
4185
( 273.18800000 0.07377100)
4186
( 81.16960000 0.24760600)
4187
( 27.18360000 0.61183200)
4188
( 3.41360000 0.24120500) )
4189
(S ( 9.53220000 1.00000000) )
4190
(S ( 0.93980000 1.00000000) )
4191
(S ( 0.28460000 1.00000000) )
4192
(P ( 35.18320000 0.01958000)
4193
( 7.90400000 0.12418900)
4194
( 2.30510000 0.39472700)
4195
( 0.71710000 0.62737500) )
4196
(P ( 0.21370000 1.00000000) )
4199
-Basis set on unique center 3:
4200
( (S ( 19.24060000 0.03282800)
4201
( 2.89920000 0.23120800)
4202
( 0.65340000 0.81723800) )
4203
(S ( 0.17760000 1.00000000) )
4206
-Basis set on unique center 4:
4207
( (S ( 7816.54000000 0.00203100)
4208
( 1175.82000000 0.01543600)
4209
( 273.18800000 0.07377100)
4210
( 81.16960000 0.24760600)
4211
( 27.18360000 0.61183200)
4212
( 3.41360000 0.24120500) )
4213
(S ( 9.53220000 1.00000000) )
4214
(S ( 0.93980000 1.00000000) )
4215
(S ( 0.28460000 1.00000000) )
4216
(P ( 35.18320000 0.01958000)
4217
( 7.90400000 0.12418900)
4218
( 2.30510000 0.39472700)
4219
( 0.71710000 0.62737500) )
4220
(P ( 0.21370000 1.00000000) )
4223
-Basis set on unique center 5:
4224
( (S ( 19.24060000 0.03282800)
4225
( 2.89920000 0.23120800)
4226
( 0.65340000 0.81723800) )
4227
(S ( 0.17760000 1.00000000) )
4231
-BASIS SET INFORMATION:
4232
Total number of shells = 20
4233
Number of primitives = 40
4243
-Unique atoms in the canonical coordinate system (a.u.):
4245
------------ ----------------- ----------------- -----------------
4246
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4247
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4248
HYDROGEN -0.067665784257 0.949449725927 0.000000000000
4249
OXYGEN 0.055718602996 -2.596086421296 0.000000000000
4250
HYDROGEN -0.277820810867 -3.534230001513 1.497188451000
4253
-Geometry in the canonical coordinate system (a.u.):
4255
------------ ----------------- ----------------- -----------------
4256
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4257
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4258
HYDROGEN -0.067665784257 0.949449725927 0.000000000000
4259
OXYGEN 0.055718602996 -2.596086421296 0.000000000000
4260
HYDROGEN -0.277820810867 -3.534230001513 1.497188451000
4261
HYDROGEN -0.277820810867 -3.534230001513 -1.497188451000
4264
-Geometry in the canonical coordinate system (Angstrom):
4266
------------ ----------------- ----------------- -----------------
4267
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
4268
OXYGEN -0.059595328374 1.461309858123 0.000000000000
4269
HYDROGEN -0.035807193564 0.502427194030 0.000000000000
4270
OXYGEN 0.029485017051 -1.373789870587 0.000000000000
4271
HYDROGEN -0.147016452410 -1.870234109534 0.792278065735
4272
HYDROGEN -0.147016452410 -1.870234109534 -0.792278065735
4275
-Geometry in the reference coordinate system (a.u.):
4277
------------ ----------------- ----------------- -----------------
4278
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4279
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4280
HYDROGEN -0.067665784257 0.949449725927 0.000000000000
4281
OXYGEN 0.055718602996 -2.596086421296 0.000000000000
4282
HYDROGEN -0.277820810867 -3.534230001513 1.497188451000
4283
HYDROGEN -0.277820810867 -3.534230001513 -1.497188451000
4286
--------------------------------------------------------------------------
4288
Nuclear Repulsion Energy (a.u.) = 37.071252804236
4290
-The Interatomic Distances in angstroms:
4295
2 0.9500284 0.0000000
4296
3 1.5889868 0.9591777 0.0000000
4297
4 3.3154548 2.8364989 1.8773528 0.0000000
4298
5 3.9207368 3.4255703 2.5039157 0.9514800 0.0000000
4299
6 3.9207368 3.4255703 2.5039157 0.9514800 1.5845561 0.0000000
4301
Note: To print *all* bond angles, out-of-plane
4302
angles, and torsion angles set print = 3
4305
******************************************************************************
4306
tstop called on augustus.chemistry.gatech.edu
4307
Wed Mar 12 18:06:09 2008
4309
user time = 0.04 seconds = 0.00 minutes
4310
system time = 0.00 seconds = 0.00 minutes
4311
total time = 0 seconds = 0.00 minutes
4312
******************************************************************************
4313
tstart called on augustus.chemistry.gatech.edu
4314
Wed Mar 12 18:06:09 2008
4316
--------------------------------------------
4317
CINTS: An integrals program written in C
4318
Justin T. Fermann and Edward F. Valeev
4319
--------------------------------------------
4324
Integral tolerance = 1e-15
4325
Max. memory to use = 62500000 double words
4326
Number of threads = 1
4327
LIBINT's real type length = 64 bit
4329
-CALCULATION CONSTANTS:
4332
Number of atomic orbitals = 28
4333
Number of symmetry orbitals = 28
4334
Maximum AM in the basis = 1
4336
-SYMMETRY INFORMATION;
4337
Computational point group = Cs
4338
Number of irreps = 2
4340
Wrote 43531 two-electron integrals to IWL file 33
4342
******************************************************************************
4343
tstop called on augustus.chemistry.gatech.edu
4344
Wed Mar 12 18:06:09 2008
4346
user time = 0.13 seconds = 0.00 minutes
4347
system time = 0.00 seconds = 0.00 minutes
4348
total time = 0 seconds = 0.00 minutes
4349
******************************************************************************
4350
tstart called on augustus.chemistry.gatech.edu
4351
Wed Mar 12 18:06:09 2008
4354
------------------------------------------
4356
CSCF3.0: An SCF program written in C
4358
Written by too many people to mention here
4360
------------------------------------------
4372
nuclear repulsion energy 37.0712528042363
4374
using old vector from file30 as initial guess
4375
energy from old vector: -152.03418443
4377
level shift = 0.100000
4379
level shifting will stop after 10 cycles
4380
diis scale factor = 1.000000
4381
iterations before extrapolation = 0
4382
6 error matrices will be kept
4384
keeping integrals in 602880 bytes of core
4386
The lowest eigenvalue of the overlap matrix was 3.059132e-02
4389
Reading Occupations from checkpoint file.
4391
Symmetry block: Ap App
4395
reading integrals in the IWL format from files 33,35,36,37
4396
wrote 36598 integrals to file92
4398
iter total energy delta E delta P diiser
4399
1 -152.0341810094 1.891054e+02 0.000000e+00 0.000000e+00
4400
2 -152.0341840465 3.037082e-06 1.747765e-05 1.089038e-03
4401
3 -152.0341843948 3.482625e-07 7.895512e-06 2.922537e-04
4402
4 -152.0341844211 2.628383e-08 1.606062e-06 5.944035e-05
4403
5 -152.0341844299 8.854386e-09 1.827949e-06 3.374977e-05
4404
6 -152.0341844300 5.098855e-11 1.106930e-07 2.065919e-06
4405
7 -152.0341844300 3.439027e-12 2.077894e-08 5.575963e-07
4406
8 -152.0341844300 5.400125e-13 9.259204e-09 1.861227e-07
4407
9 -152.0341844300 -1.136868e-13 1.577341e-09 2.476815e-08
4408
10 -152.0341844300 5.684342e-14 2.436204e-10 4.629745e-09
4409
11 -152.0341844300 -5.684342e-14 5.662382e-11 1.326965e-09
4410
12 -152.0341844300 1.705303e-13 1.811971e-11 6.398886e-10
4411
13 -152.0341844300 8.526513e-14 6.021604e-12 7.178035e-11
4412
14 -152.0341844300 -1.705303e-13 8.774529e-13 1.720706e-11
4414
Correcting phases of orbitals.
4416
Orbital energies (a.u.):
4418
Doubly occupied orbitals
4419
1Ap -20.585699 2Ap -20.506063 3Ap -1.389384
4420
4Ap -1.310979 1App -0.767111 5Ap -0.699791
4421
6Ap -0.594068 7Ap -0.538214 8Ap -0.506784
4426
9Ap 0.196837 10Ap 0.282190 3App 0.291857
4427
11Ap 0.459115 12Ap 0.818997 4App 0.843862
4428
13Ap 0.907967 5App 0.972729 14Ap 0.987110
4429
15Ap 1.033925 16Ap 1.171574 6App 1.234033
4430
17Ap 1.237496 18Ap 1.366852 19Ap 1.601895
4431
20Ap 1.941252 21Ap 43.307532 22Ap 43.448314
4434
* SCF total energy = -152.034184429976
4435
kinetic energy = 152.132634012435
4436
nuc. attr. energy = -435.625439890503
4437
elec. rep. energy = 131.458621448092
4438
potential energy = -304.166818442412
4439
virial theorem = 2.000647548989
4440
wavefunction norm = 1.000000000000
4441
******************************************************************************
4442
tstop called on augustus.chemistry.gatech.edu
4443
Wed Mar 12 18:06:09 2008
4445
user time = 0.02 seconds = 0.00 minutes
4446
system time = 0.00 seconds = 0.00 minutes
4447
total time = 0 seconds = 0.00 minutes
4448
******************************************************************************
4449
tstart called on augustus.chemistry.gatech.edu
4450
Wed Mar 12 18:06:09 2008
4452
--------------------------------------------
4453
CINTS: An integrals program written in C
4454
Justin T. Fermann and Edward F. Valeev
4455
--------------------------------------------
4460
Integral tolerance = 1e-15
4461
Max. memory to use = 62500000 double words
4462
Number of threads = 1
4463
LIBINT's real type length = 64 bit
4465
-CALCULATION CONSTANTS:
4468
Number of atomic orbitals = 28
4469
Number of symmetry orbitals = 28
4470
Maximum AM in the basis = 1
4472
-SYMMETRY INFORMATION;
4473
Computational point group = Cs
4474
Number of irreps = 2
4475
Rotational invariance condition satisfied.
4476
|X cross Grad| = 0.000000000005 (it is the accuracy of the computed forces)
4480
-SCF forces in the reference frame (a.u.):
4482
------ ----------------- ----------------- -----------------
4483
1 -0.000003076709 -0.000096165311 0.000000000000
4484
2 -0.000109016016 0.000247139558 0.000000000000
4485
3 0.000131325940 -0.000149963155 0.000000000000
4486
4 -0.000040706886 0.000020580024 0.000000000000
4487
5 0.000010736836 -0.000010795558 0.000000469234
4488
6 0.000010736836 -0.000010795558 -0.000000469234
4490
******************************************************************************
4491
tstop called on augustus.chemistry.gatech.edu
4492
Wed Mar 12 18:06:10 2008
4494
user time = 0.50 seconds = 0.01 minutes
4495
system time = 0.01 seconds = 0.00 minutes
4496
total time = 1 seconds = 0.02 minutes
4498
******* OPTKING: --grad_save
4500
Cartesian geometry and possibly gradient in a.u. with masses
4501
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
4502
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
4503
1.0 1.00782503 -0.0676657843 0.9494497259 0.0000000000
4504
8.0 15.99491462 0.0557186030 -2.5960864213 0.0000000000
4505
1.0 1.00782503 -0.2778208109 -3.5342300015 1.4971884510
4506
1.0 1.00782503 -0.2778208109 -3.5342300015 -1.4971884510
4507
-0.0000030767 -0.0000961653 0.0000000000
4508
-0.0001090160 0.0002471396 0.0000000000
4509
0.0001313259 -0.0001499632 0.0000000000
4510
-0.0000407069 0.0000205800 0.0000000000
4511
0.0000107368 -0.0000107956 0.0000004692
4512
0.0000107368 -0.0000107956 -0.0000004692
4514
Simple Internal Coordinates and Values
4516
(1 1 2) (0.95002845)
4517
(2 2 3) (0.95917769)
4518
(3 4 5) (0.95148000)
4519
(4 4 6) (0.95148000)
4521
(5 1 2 3) (112.66566777)
4522
(6 5 4 6) (112.74999749)
4523
Saving gradient and energy.
4524
Deleting CC binary files
4526
******** OPTKING execution completed ********
4529
******* OPTKING: --disp_load
4530
Reading symmetry information from root area of checkpoint.
4532
Setting chkpt prefix to irrep Ap .
4534
** Geometry for displacement 11 sent to chkpt. **
4538
1 1.5263555 3.4941701 0.0000000
4539
2 -0.1126188 2.7614752 0.0000000
4540
3 -0.0693647 0.9449048 0.0000000
4541
4 0.0562068 -2.5959734 0.0000000
4542
5 -0.2808455 -3.5328542 1.4971885
4543
6 -0.2808455 -3.5328542 -1.4971885
4545
******** OPTKING execution completed ********
4547
******************************************************************************
4548
tstart called on augustus.chemistry.gatech.edu
4549
Wed Mar 12 18:06:10 2008
4552
-Geometry before Center-of-Mass shift (a.u.):
4554
------------ ----------------- ----------------- -----------------
4555
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4556
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4557
HYDROGEN -0.069364703895 0.944904808188 0.000000000000
4558
OXYGEN 0.056206819402 -2.595973431625 0.000000000000
4559
HYDROGEN -0.280845525379 -3.532854156673 1.497188451000
4560
HYDROGEN -0.280845525379 -3.532854156673 -1.497188451000
4563
-Rotational constants (cm-1) :
4564
A = 8.26528 B = 0.22223 C = 0.22080
4565
It is an asymmetric top.
4567
-Geometry after Center-of-Mass shift and reorientation (a.u.):
4569
------------ ----------------- ----------------- -----------------
4570
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4571
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4572
HYDROGEN -0.069364703895 0.944904808188 0.000000000000
4573
OXYGEN 0.056206819402 -2.595973431625 0.000000000000
4574
HYDROGEN -0.280845525379 -3.532854156673 1.497188451000
4575
HYDROGEN -0.280845525379 -3.532854156673 -1.497188451000
4578
-SYMMETRY INFORMATION:
4579
Computational point group is Cs
4580
Number of irr. rep. = 2
4582
Number of unique atoms = 5
4587
-Basis set on unique center 1:
4588
( (S ( 19.24060000 0.03282800)
4589
( 2.89920000 0.23120800)
4590
( 0.65340000 0.81723800) )
4591
(S ( 0.17760000 1.00000000) )
4594
-Basis set on unique center 2:
4595
( (S ( 7816.54000000 0.00203100)
4596
( 1175.82000000 0.01543600)
4597
( 273.18800000 0.07377100)
4598
( 81.16960000 0.24760600)
4599
( 27.18360000 0.61183200)
4600
( 3.41360000 0.24120500) )
4601
(S ( 9.53220000 1.00000000) )
4602
(S ( 0.93980000 1.00000000) )
4603
(S ( 0.28460000 1.00000000) )
4604
(P ( 35.18320000 0.01958000)
4605
( 7.90400000 0.12418900)
4606
( 2.30510000 0.39472700)
4607
( 0.71710000 0.62737500) )
4608
(P ( 0.21370000 1.00000000) )
4611
-Basis set on unique center 3:
4612
( (S ( 19.24060000 0.03282800)
4613
( 2.89920000 0.23120800)
4614
( 0.65340000 0.81723800) )
4615
(S ( 0.17760000 1.00000000) )
4618
-Basis set on unique center 4:
4619
( (S ( 7816.54000000 0.00203100)
4620
( 1175.82000000 0.01543600)
4621
( 273.18800000 0.07377100)
4622
( 81.16960000 0.24760600)
4623
( 27.18360000 0.61183200)
4624
( 3.41360000 0.24120500) )
4625
(S ( 9.53220000 1.00000000) )
4626
(S ( 0.93980000 1.00000000) )
4627
(S ( 0.28460000 1.00000000) )
4628
(P ( 35.18320000 0.01958000)
4629
( 7.90400000 0.12418900)
4630
( 2.30510000 0.39472700)
4631
( 0.71710000 0.62737500) )
4632
(P ( 0.21370000 1.00000000) )
4635
-Basis set on unique center 5:
4636
( (S ( 19.24060000 0.03282800)
4637
( 2.89920000 0.23120800)
4638
( 0.65340000 0.81723800) )
4639
(S ( 0.17760000 1.00000000) )
4643
-BASIS SET INFORMATION:
4644
Total number of shells = 20
4645
Number of primitives = 40
4655
-Unique atoms in the canonical coordinate system (a.u.):
4657
------------ ----------------- ----------------- -----------------
4658
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4659
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4660
HYDROGEN -0.069364703895 0.944904808188 0.000000000000
4661
OXYGEN 0.056206819402 -2.595973431625 0.000000000000
4662
HYDROGEN -0.280845525379 -3.532854156673 1.497188451000
4665
-Geometry in the canonical coordinate system (a.u.):
4667
------------ ----------------- ----------------- -----------------
4668
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4669
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4670
HYDROGEN -0.069364703895 0.944904808188 0.000000000000
4671
OXYGEN 0.056206819402 -2.595973431625 0.000000000000
4672
HYDROGEN -0.280845525379 -3.532854156673 1.497188451000
4673
HYDROGEN -0.280845525379 -3.532854156673 -1.497188451000
4676
-Geometry in the canonical coordinate system (Angstrom):
4678
------------ ----------------- ----------------- -----------------
4679
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
4680
OXYGEN -0.059595328374 1.461309858123 0.000000000000
4681
HYDROGEN -0.036706223185 0.500022126964 0.000000000000
4682
OXYGEN 0.029743370066 -1.373730079025 0.000000000000
4683
HYDROGEN -0.148617062514 -1.869506043746 0.792278065735
4684
HYDROGEN -0.148617062514 -1.869506043746 -0.792278065735
4687
-Geometry in the reference coordinate system (a.u.):
4689
------------ ----------------- ----------------- -----------------
4690
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4691
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4692
HYDROGEN -0.069364703895 0.944904808188 0.000000000000
4693
OXYGEN 0.056206819402 -2.595973431625 0.000000000000
4694
HYDROGEN -0.280845525379 -3.532854156673 1.497188451000
4695
HYDROGEN -0.280845525379 -3.532854156673 -1.497188451000
4698
--------------------------------------------------------------------------
4700
Nuclear Repulsion Energy (a.u.) = 37.063982616061
4702
-The Interatomic Distances in angstroms:
4707
2 0.9500284 0.0000000
4708
3 1.5915023 0.9615602 0.0000000
4709
4 3.3153360 2.8364472 1.8749301 0.0000000
4710
5 3.9204363 3.4249035 2.5009783 0.9514782 0.0000000
4711
6 3.9204363 3.4249035 2.5009783 0.9514782 1.5845561 0.0000000
4713
Note: To print *all* bond angles, out-of-plane
4714
angles, and torsion angles set print = 3
4717
******************************************************************************
4718
tstop called on augustus.chemistry.gatech.edu
4719
Wed Mar 12 18:06:10 2008
4721
user time = 0.04 seconds = 0.00 minutes
4722
system time = 0.01 seconds = 0.00 minutes
4723
total time = 0 seconds = 0.00 minutes
4724
******************************************************************************
4725
tstart called on augustus.chemistry.gatech.edu
4726
Wed Mar 12 18:06:11 2008
4728
--------------------------------------------
4729
CINTS: An integrals program written in C
4730
Justin T. Fermann and Edward F. Valeev
4731
--------------------------------------------
4736
Integral tolerance = 1e-15
4737
Max. memory to use = 62500000 double words
4738
Number of threads = 1
4739
LIBINT's real type length = 64 bit
4741
-CALCULATION CONSTANTS:
4744
Number of atomic orbitals = 28
4745
Number of symmetry orbitals = 28
4746
Maximum AM in the basis = 1
4748
-SYMMETRY INFORMATION;
4749
Computational point group = Cs
4750
Number of irreps = 2
4752
Wrote 43530 two-electron integrals to IWL file 33
4754
******************************************************************************
4755
tstop called on augustus.chemistry.gatech.edu
4756
Wed Mar 12 18:06:11 2008
4758
user time = 0.13 seconds = 0.00 minutes
4759
system time = 0.00 seconds = 0.00 minutes
4760
total time = 0 seconds = 0.00 minutes
4761
******************************************************************************
4762
tstart called on augustus.chemistry.gatech.edu
4763
Wed Mar 12 18:06:11 2008
4766
------------------------------------------
4768
CSCF3.0: An SCF program written in C
4770
Written by too many people to mention here
4772
------------------------------------------
4784
nuclear repulsion energy 37.0639826160609
4786
using old vector from file30 as initial guess
4787
energy from old vector: -152.03418443
4789
level shift = 0.100000
4791
level shifting will stop after 10 cycles
4792
diis scale factor = 1.000000
4793
iterations before extrapolation = 0
4794
6 error matrices will be kept
4796
keeping integrals in 602880 bytes of core
4798
The lowest eigenvalue of the overlap matrix was 3.069131e-02
4801
Reading Occupations from checkpoint file.
4803
Symmetry block: Ap App
4807
reading integrals in the IWL format from files 33,35,36,37
4808
wrote 36598 integrals to file92
4810
iter total energy delta E delta P diiser
4811
1 -152.0341750839 1.890982e+02 0.000000e+00 0.000000e+00
4812
2 -152.0341777528 2.668905e-06 1.594666e-05 5.760841e-04
4813
3 -152.0341779805 2.277007e-07 4.997761e-06 1.546540e-04
4814
4 -152.0341780357 5.522202e-08 1.946787e-06 8.526451e-05
4815
5 -152.0341780403 4.580244e-09 1.000504e-06 2.350387e-05
4816
6 -152.0341780407 3.481659e-10 3.148103e-07 6.618088e-06
4817
7 -152.0341780407 2.103206e-11 5.760847e-08 1.613388e-06
4818
8 -152.0341780407 2.046363e-12 1.899424e-08 2.735798e-07
4819
9 -152.0341780407 -1.421085e-13 2.269064e-09 5.330187e-08
4820
10 -152.0341780407 1.989520e-13 5.557436e-10 1.183553e-08
4821
11 -152.0341780407 -8.526513e-14 1.054898e-10 2.427019e-09
4822
12 -152.0341780407 0.000000e+00 4.102754e-11 1.472041e-09
4823
13 -152.0341780407 1.136868e-13 9.718045e-12 1.727263e-10
4824
14 -152.0341780407 -1.421085e-13 3.164887e-12 6.026925e-11
4825
15 -152.0341780407 2.842171e-14 1.530632e-12 2.899146e-11
4826
16 -152.0341780407 -2.842171e-14 4.798553e-13 9.595096e-12
4828
Correcting phases of orbitals.
4830
Orbital energies (a.u.):
4832
Doubly occupied orbitals
4833
1Ap -20.585876 2Ap -20.506067 3Ap -1.389564
4834
4Ap -1.310223 1App -0.767283 5Ap -0.699264
4835
6Ap -0.594187 7Ap -0.538410 8Ap -0.506351
4840
9Ap 0.196718 10Ap 0.282208 3App 0.291752
4841
11Ap 0.458569 12Ap 0.818886 4App 0.843824
4842
13Ap 0.908208 5App 0.972701 14Ap 0.987625
4843
15Ap 1.033827 16Ap 1.171444 6App 1.233895
4844
17Ap 1.236528 18Ap 1.365791 19Ap 1.601725
4845
20Ap 1.940688 21Ap 43.307403 22Ap 43.447899
4848
* SCF total energy = -152.034178040695
4849
kinetic energy = 152.128199858900
4850
nuc. attr. energy = -435.608627806873
4851
elec. rep. energy = 131.446249907278
4852
potential energy = -304.162377899596
4853
virial theorem = 2.000618425537
4854
wavefunction norm = 1.000000000000
4855
******************************************************************************
4856
tstop called on augustus.chemistry.gatech.edu
4857
Wed Mar 12 18:06:11 2008
4859
user time = 0.02 seconds = 0.00 minutes
4860
system time = 0.00 seconds = 0.00 minutes
4861
total time = 0 seconds = 0.00 minutes
4862
******************************************************************************
4863
tstart called on augustus.chemistry.gatech.edu
4864
Wed Mar 12 18:06:11 2008
4866
--------------------------------------------
4867
CINTS: An integrals program written in C
4868
Justin T. Fermann and Edward F. Valeev
4869
--------------------------------------------
4874
Integral tolerance = 1e-15
4875
Max. memory to use = 62500000 double words
4876
Number of threads = 1
4877
LIBINT's real type length = 64 bit
4879
-CALCULATION CONSTANTS:
4882
Number of atomic orbitals = 28
4883
Number of symmetry orbitals = 28
4884
Maximum AM in the basis = 1
4886
-SYMMETRY INFORMATION;
4887
Computational point group = Cs
4888
Number of irreps = 2
4889
Rotational invariance condition satisfied.
4890
|X cross Grad| = 0.000000000002 (it is the accuracy of the computed forces)
4894
-SCF forces in the reference frame (a.u.):
4896
------ ----------------- ----------------- -----------------
4897
1 -0.000067325206 0.000044037050 0.000000000000
4898
2 0.000083565857 0.002662143967 0.000000000000
4899
3 -0.000025881800 -0.002709954592 0.000000000000
4900
4 0.000021106091 0.000007276530 0.000000000000
4901
5 -0.000005732471 -0.000001751477 -0.000006295848
4902
6 -0.000005732471 -0.000001751477 0.000006295848
4904
******************************************************************************
4905
tstop called on augustus.chemistry.gatech.edu
4906
Wed Mar 12 18:06:11 2008
4908
user time = 0.51 seconds = 0.01 minutes
4909
system time = 0.00 seconds = 0.00 minutes
4910
total time = 0 seconds = 0.00 minutes
4912
******* OPTKING: --grad_save
4914
Cartesian geometry and possibly gradient in a.u. with masses
4915
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
4916
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
4917
1.0 1.00782503 -0.0693647039 0.9449048082 0.0000000000
4918
8.0 15.99491462 0.0562068194 -2.5959734316 0.0000000000
4919
1.0 1.00782503 -0.2808455254 -3.5328541567 1.4971884510
4920
1.0 1.00782503 -0.2808455254 -3.5328541567 -1.4971884510
4921
-0.0000673252 0.0000440370 0.0000000000
4922
0.0000835659 0.0026621440 0.0000000000
4923
-0.0000258818 -0.0027099546 0.0000000000
4924
0.0000211061 0.0000072765 0.0000000000
4925
-0.0000057325 -0.0000017515 -0.0000062958
4926
-0.0000057325 -0.0000017515 0.0000062958
4928
Simple Internal Coordinates and Values
4930
(1 1 2) (0.95002845)
4931
(2 2 3) (0.96156020)
4932
(3 4 5) (0.95147821)
4933
(4 4 6) (0.95147821)
4935
(5 1 2 3) (112.72277526)
4936
(6 5 4 6) (112.75032106)
4937
Saving gradient and energy.
4938
Deleting CC binary files
4940
******** OPTKING execution completed ********
4943
******* OPTKING: --disp_load
4944
Reading symmetry information from root area of checkpoint.
4946
Setting chkpt prefix to irrep Ap .
4948
** Geometry for displacement 12 sent to chkpt. **
4952
1 1.5263555 3.4941701 0.0000000
4953
2 -0.1126188 2.7614752 0.0000000
4954
3 -0.0693647 0.9545783 0.0000000
4955
4 0.0561562 -2.5964965 0.0000000
4956
5 -0.2804439 -3.5335398 1.4971885
4957
6 -0.2804439 -3.5335398 -1.4971885
4959
******** OPTKING execution completed ********
4961
******************************************************************************
4962
tstart called on augustus.chemistry.gatech.edu
4963
Wed Mar 12 18:06:12 2008
4966
-Geometry before Center-of-Mass shift (a.u.):
4968
------------ ----------------- ----------------- -----------------
4969
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4970
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4971
HYDROGEN -0.069364703895 0.954578333206 0.000000000000
4972
OXYGEN 0.056156210540 -2.596496544029 0.000000000000
4973
HYDROGEN -0.280443925691 -3.533539832452 1.497188451000
4974
HYDROGEN -0.280443925691 -3.533539832452 -1.497188451000
4977
-Rotational constants (cm-1) :
4978
A = 8.26589 B = 0.22217 C = 0.22074
4979
It is an asymmetric top.
4981
-Geometry after Center-of-Mass shift and reorientation (a.u.):
4983
------------ ----------------- ----------------- -----------------
4984
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
4985
OXYGEN -0.112618840826 2.761475216261 0.000000000000
4986
HYDROGEN -0.069364703895 0.954578333206 0.000000000000
4987
OXYGEN 0.056156210540 -2.596496544029 0.000000000000
4988
HYDROGEN -0.280443925691 -3.533539832452 1.497188451000
4989
HYDROGEN -0.280443925691 -3.533539832452 -1.497188451000
4992
-SYMMETRY INFORMATION:
4993
Computational point group is Cs
4994
Number of irr. rep. = 2
4996
Number of unique atoms = 5
5001
-Basis set on unique center 1:
5002
( (S ( 19.24060000 0.03282800)
5003
( 2.89920000 0.23120800)
5004
( 0.65340000 0.81723800) )
5005
(S ( 0.17760000 1.00000000) )
5008
-Basis set on unique center 2:
5009
( (S ( 7816.54000000 0.00203100)
5010
( 1175.82000000 0.01543600)
5011
( 273.18800000 0.07377100)
5012
( 81.16960000 0.24760600)
5013
( 27.18360000 0.61183200)
5014
( 3.41360000 0.24120500) )
5015
(S ( 9.53220000 1.00000000) )
5016
(S ( 0.93980000 1.00000000) )
5017
(S ( 0.28460000 1.00000000) )
5018
(P ( 35.18320000 0.01958000)
5019
( 7.90400000 0.12418900)
5020
( 2.30510000 0.39472700)
5021
( 0.71710000 0.62737500) )
5022
(P ( 0.21370000 1.00000000) )
5025
-Basis set on unique center 3:
5026
( (S ( 19.24060000 0.03282800)
5027
( 2.89920000 0.23120800)
5028
( 0.65340000 0.81723800) )
5029
(S ( 0.17760000 1.00000000) )
5032
-Basis set on unique center 4:
5033
( (S ( 7816.54000000 0.00203100)
5034
( 1175.82000000 0.01543600)
5035
( 273.18800000 0.07377100)
5036
( 81.16960000 0.24760600)
5037
( 27.18360000 0.61183200)
5038
( 3.41360000 0.24120500) )
5039
(S ( 9.53220000 1.00000000) )
5040
(S ( 0.93980000 1.00000000) )
5041
(S ( 0.28460000 1.00000000) )
5042
(P ( 35.18320000 0.01958000)
5043
( 7.90400000 0.12418900)
5044
( 2.30510000 0.39472700)
5045
( 0.71710000 0.62737500) )
5046
(P ( 0.21370000 1.00000000) )
5049
-Basis set on unique center 5:
5050
( (S ( 19.24060000 0.03282800)
5051
( 2.89920000 0.23120800)
5052
( 0.65340000 0.81723800) )
5053
(S ( 0.17760000 1.00000000) )
5057
-BASIS SET INFORMATION:
5058
Total number of shells = 20
5059
Number of primitives = 40
5069
-Unique atoms in the canonical coordinate system (a.u.):
5071
------------ ----------------- ----------------- -----------------
5072
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5073
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5074
HYDROGEN -0.069364703895 0.954578333206 0.000000000000
5075
OXYGEN 0.056156210540 -2.596496544029 0.000000000000
5076
HYDROGEN -0.280443925691 -3.533539832452 1.497188451000
5079
-Geometry in the canonical coordinate system (a.u.):
5081
------------ ----------------- ----------------- -----------------
5082
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5083
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5084
HYDROGEN -0.069364703895 0.954578333206 0.000000000000
5085
OXYGEN 0.056156210540 -2.596496544029 0.000000000000
5086
HYDROGEN -0.280443925691 -3.533539832452 1.497188451000
5087
HYDROGEN -0.280443925691 -3.533539832452 -1.497188451000
5090
-Geometry in the canonical coordinate system (Angstrom):
5092
------------ ----------------- ----------------- -----------------
5093
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
5094
OXYGEN -0.059595328374 1.461309858123 0.000000000000
5095
HYDROGEN -0.036706223185 0.505141136321 0.000000000000
5096
OXYGEN 0.029716589008 -1.374006898207 0.000000000000
5097
HYDROGEN -0.148404545096 -1.869868887769 0.792278065735
5098
HYDROGEN -0.148404545096 -1.869868887769 -0.792278065735
5101
-Geometry in the reference coordinate system (a.u.):
5103
------------ ----------------- ----------------- -----------------
5104
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5105
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5106
HYDROGEN -0.069364703895 0.954578333206 0.000000000000
5107
OXYGEN 0.056156210540 -2.596496544029 0.000000000000
5108
HYDROGEN -0.280443925691 -3.533539832452 1.497188451000
5109
HYDROGEN -0.280443925691 -3.533539832452 -1.497188451000
5112
--------------------------------------------------------------------------
5114
Nuclear Repulsion Energy (a.u.) = 37.079560455167
5116
-The Interatomic Distances in angstroms:
5121
2 0.9500284 0.0000000
5122
3 1.5871656 0.9564426 0.0000000
5123
4 3.3156114 2.8367231 1.8803216 0.0000000
5124
5 3.9207286 3.4252509 2.5061631 0.9514782 0.0000000
5125
6 3.9207286 3.4252509 2.5061631 0.9514782 1.5845561 0.0000000
5127
Note: To print *all* bond angles, out-of-plane
5128
angles, and torsion angles set print = 3
5131
******************************************************************************
5132
tstop called on augustus.chemistry.gatech.edu
5133
Wed Mar 12 18:06:12 2008
5135
user time = 0.03 seconds = 0.00 minutes
5136
system time = 0.01 seconds = 0.00 minutes
5137
total time = 0 seconds = 0.00 minutes
5138
******************************************************************************
5139
tstart called on augustus.chemistry.gatech.edu
5140
Wed Mar 12 18:06:12 2008
5142
--------------------------------------------
5143
CINTS: An integrals program written in C
5144
Justin T. Fermann and Edward F. Valeev
5145
--------------------------------------------
5150
Integral tolerance = 1e-15
5151
Max. memory to use = 62500000 double words
5152
Number of threads = 1
5153
LIBINT's real type length = 64 bit
5155
-CALCULATION CONSTANTS:
5158
Number of atomic orbitals = 28
5159
Number of symmetry orbitals = 28
5160
Maximum AM in the basis = 1
5162
-SYMMETRY INFORMATION;
5163
Computational point group = Cs
5164
Number of irreps = 2
5166
Wrote 43530 two-electron integrals to IWL file 33
5168
******************************************************************************
5169
tstop called on augustus.chemistry.gatech.edu
5170
Wed Mar 12 18:06:12 2008
5172
user time = 0.13 seconds = 0.00 minutes
5173
system time = 0.00 seconds = 0.00 minutes
5174
total time = 0 seconds = 0.00 minutes
5175
******************************************************************************
5176
tstart called on augustus.chemistry.gatech.edu
5177
Wed Mar 12 18:06:12 2008
5180
------------------------------------------
5182
CSCF3.0: An SCF program written in C
5184
Written by too many people to mention here
5186
------------------------------------------
5198
nuclear repulsion energy 37.0795604551673
5200
using old vector from file30 as initial guess
5201
energy from old vector: -152.03417804
5203
level shift = 0.100000
5205
level shifting will stop after 10 cycles
5206
diis scale factor = 1.000000
5207
iterations before extrapolation = 0
5208
6 error matrices will be kept
5210
keeping integrals in 602880 bytes of core
5212
The lowest eigenvalue of the overlap matrix was 3.049855e-02
5215
Reading Occupations from checkpoint file.
5217
Symmetry block: Ap App
5221
reading integrals in the IWL format from files 33,35,36,37
5222
wrote 36598 integrals to file92
5224
iter total energy delta E delta P diiser
5225
1 -152.0341684123 1.891137e+02 0.000000e+00 0.000000e+00
5226
2 -152.0341770211 8.608866e-06 2.903863e-05 9.069195e-04
5227
3 -152.0341777759 7.547215e-07 8.392857e-06 3.301729e-04
5228
4 -152.0341779486 1.727544e-07 3.168578e-06 1.574982e-04
5229
5 -152.0341779558 7.194160e-09 1.029649e-06 2.392179e-05
5230
6 -152.0341779561 3.325056e-10 2.330455e-07 5.590578e-06
5231
7 -152.0341779562 3.441869e-11 6.019410e-08 2.076606e-06
5232
8 -152.0341779562 2.046363e-12 1.883557e-08 3.713195e-07
5233
9 -152.0341779562 2.842171e-14 2.917423e-09 5.313075e-08
5234
10 -152.0341779562 8.526513e-14 7.492422e-10 1.545349e-08
5235
11 -152.0341779562 -1.705303e-13 1.394707e-10 3.485379e-09
5236
12 -152.0341779562 5.684342e-14 6.522166e-11 1.263693e-09
5237
13 -152.0341779562 -1.421085e-13 1.502579e-11 2.262666e-10
5238
14 -152.0341779562 2.273737e-13 2.812117e-12 6.073068e-11
5239
15 -152.0341779562 -1.421085e-13 1.469911e-12 2.575789e-11
5240
16 -152.0341779562 1.136868e-13 4.825876e-13 7.356904e-12
5242
Correcting phases of orbitals.
5244
Orbital energies (a.u.):
5246
Doubly occupied orbitals
5247
1Ap -20.585515 2Ap -20.506027 3Ap -1.389206
5248
4Ap -1.311780 1App -0.766936 5Ap -0.700595
5249
6Ap -0.593962 7Ap -0.538039 8Ap -0.507110
5254
9Ap 0.196966 10Ap 0.282142 3App 0.291980
5255
11Ap 0.459660 12Ap 0.819158 4App 0.843942
5256
13Ap 0.907422 5App 0.972693 14Ap 0.986808
5257
15Ap 1.033872 16Ap 1.171867 6App 1.234182
5258
17Ap 1.237910 18Ap 1.368292 19Ap 1.601997
5259
20Ap 1.941737 21Ap 43.307690 22Ap 43.448707
5262
* SCF total energy = -152.034177956179
5263
kinetic energy = 152.137553281955
5264
nuc. attr. energy = -435.644291068054
5265
elec. rep. energy = 131.472559829921
5266
potential energy = -304.171731238133
5267
virial theorem = 2.000679947938
5268
wavefunction norm = 1.000000000000
5269
******************************************************************************
5270
tstop called on augustus.chemistry.gatech.edu
5271
Wed Mar 12 18:06:12 2008
5273
user time = 0.02 seconds = 0.00 minutes
5274
system time = 0.00 seconds = 0.00 minutes
5275
total time = 0 seconds = 0.00 minutes
5276
******************************************************************************
5277
tstart called on augustus.chemistry.gatech.edu
5278
Wed Mar 12 18:06:12 2008
5280
--------------------------------------------
5281
CINTS: An integrals program written in C
5282
Justin T. Fermann and Edward F. Valeev
5283
--------------------------------------------
5288
Integral tolerance = 1e-15
5289
Max. memory to use = 62500000 double words
5290
Number of threads = 1
5291
LIBINT's real type length = 64 bit
5293
-CALCULATION CONSTANTS:
5296
Number of atomic orbitals = 28
5297
Number of symmetry orbitals = 28
5298
Maximum AM in the basis = 1
5300
-SYMMETRY INFORMATION;
5301
Computational point group = Cs
5302
Number of irreps = 2
5303
Rotational invariance condition satisfied.
5304
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
5308
-SCF forces in the reference frame (a.u.):
5310
------ ----------------- ----------------- -----------------
5311
1 0.000067057685 -0.000044356526 0.000000000000
5312
2 -0.000082277698 -0.002712637828 0.000000000000
5313
3 0.000024779426 0.002761144266 0.000000000000
5314
4 -0.000021033750 -0.000007730542 0.000000000000
5315
5 0.000005737169 0.000001790316 0.000005904728
5316
6 0.000005737169 0.000001790316 -0.000005904728
5318
******************************************************************************
5319
tstop called on augustus.chemistry.gatech.edu
5320
Wed Mar 12 18:06:13 2008
5322
user time = 0.50 seconds = 0.01 minutes
5323
system time = 0.00 seconds = 0.00 minutes
5324
total time = 1 seconds = 0.02 minutes
5326
******* OPTKING: --grad_save
5328
Cartesian geometry and possibly gradient in a.u. with masses
5329
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
5330
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
5331
1.0 1.00782503 -0.0693647039 0.9545783332 0.0000000000
5332
8.0 15.99491462 0.0561562105 -2.5964965440 0.0000000000
5333
1.0 1.00782503 -0.2804439257 -3.5335398325 1.4971884510
5334
1.0 1.00782503 -0.2804439257 -3.5335398325 -1.4971884510
5335
0.0000670577 -0.0000443565 0.0000000000
5336
-0.0000822777 -0.0027126378 0.0000000000
5337
0.0000247794 0.0027611443 0.0000000000
5338
-0.0000210337 -0.0000077305 0.0000000000
5339
0.0000057372 0.0000017903 0.0000059047
5340
0.0000057372 0.0000017903 -0.0000059047
5342
Simple Internal Coordinates and Values
5344
(1 1 2) (0.95002845)
5345
(2 2 3) (0.95644265)
5346
(3 4 5) (0.95147821)
5347
(4 4 6) (0.95147821)
5349
(5 1 2 3) (112.71547561)
5350
(6 5 4 6) (112.75032106)
5351
Saving gradient and energy.
5352
Deleting CC binary files
5354
******** OPTKING execution completed ********
5357
******* OPTKING: --disp_load
5358
Reading symmetry information from root area of checkpoint.
5360
Setting chkpt prefix to irrep Ap .
5362
** Geometry for displacement 13 sent to chkpt. **
5366
1 1.5263555 3.4941701 0.0000000
5367
2 -0.1126188 2.7614752 0.0000000
5368
3 -0.0693647 0.9497416 0.0000000
5369
4 0.0560400 -2.5966286 0.0000000
5370
5 -0.2795220 -3.5300738 1.4971885
5371
6 -0.2795220 -3.5300738 -1.4971885
5373
******** OPTKING execution completed ********
5375
******************************************************************************
5376
tstart called on augustus.chemistry.gatech.edu
5377
Wed Mar 12 18:06:13 2008
5380
-Geometry before Center-of-Mass shift (a.u.):
5382
------------ ----------------- ----------------- -----------------
5383
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5384
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5385
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5386
OXYGEN 0.056040028335 -2.596628566432 0.000000000000
5387
HYDROGEN -0.279521977746 -3.530073805526 1.497188451000
5388
HYDROGEN -0.279521977746 -3.530073805526 -1.497188451000
5391
-Rotational constants (cm-1) :
5392
A = 8.26731 B = 0.22221 C = 0.22078
5393
It is an asymmetric top.
5395
-Geometry after Center-of-Mass shift and reorientation (a.u.):
5397
------------ ----------------- ----------------- -----------------
5398
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5399
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5400
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5401
OXYGEN 0.056040028335 -2.596628566432 0.000000000000
5402
HYDROGEN -0.279521977746 -3.530073805526 1.497188451000
5403
HYDROGEN -0.279521977746 -3.530073805526 -1.497188451000
5406
-SYMMETRY INFORMATION:
5407
Computational point group is Cs
5408
Number of irr. rep. = 2
5410
Number of unique atoms = 5
5415
-Basis set on unique center 1:
5416
( (S ( 19.24060000 0.03282800)
5417
( 2.89920000 0.23120800)
5418
( 0.65340000 0.81723800) )
5419
(S ( 0.17760000 1.00000000) )
5422
-Basis set on unique center 2:
5423
( (S ( 7816.54000000 0.00203100)
5424
( 1175.82000000 0.01543600)
5425
( 273.18800000 0.07377100)
5426
( 81.16960000 0.24760600)
5427
( 27.18360000 0.61183200)
5428
( 3.41360000 0.24120500) )
5429
(S ( 9.53220000 1.00000000) )
5430
(S ( 0.93980000 1.00000000) )
5431
(S ( 0.28460000 1.00000000) )
5432
(P ( 35.18320000 0.01958000)
5433
( 7.90400000 0.12418900)
5434
( 2.30510000 0.39472700)
5435
( 0.71710000 0.62737500) )
5436
(P ( 0.21370000 1.00000000) )
5439
-Basis set on unique center 3:
5440
( (S ( 19.24060000 0.03282800)
5441
( 2.89920000 0.23120800)
5442
( 0.65340000 0.81723800) )
5443
(S ( 0.17760000 1.00000000) )
5446
-Basis set on unique center 4:
5447
( (S ( 7816.54000000 0.00203100)
5448
( 1175.82000000 0.01543600)
5449
( 273.18800000 0.07377100)
5450
( 81.16960000 0.24760600)
5451
( 27.18360000 0.61183200)
5452
( 3.41360000 0.24120500) )
5453
(S ( 9.53220000 1.00000000) )
5454
(S ( 0.93980000 1.00000000) )
5455
(S ( 0.28460000 1.00000000) )
5456
(P ( 35.18320000 0.01958000)
5457
( 7.90400000 0.12418900)
5458
( 2.30510000 0.39472700)
5459
( 0.71710000 0.62737500) )
5460
(P ( 0.21370000 1.00000000) )
5463
-Basis set on unique center 5:
5464
( (S ( 19.24060000 0.03282800)
5465
( 2.89920000 0.23120800)
5466
( 0.65340000 0.81723800) )
5467
(S ( 0.17760000 1.00000000) )
5471
-BASIS SET INFORMATION:
5472
Total number of shells = 20
5473
Number of primitives = 40
5483
-Unique atoms in the canonical coordinate system (a.u.):
5485
------------ ----------------- ----------------- -----------------
5486
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5487
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5488
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5489
OXYGEN 0.056040028335 -2.596628566432 0.000000000000
5490
HYDROGEN -0.279521977746 -3.530073805526 1.497188451000
5493
-Geometry in the canonical coordinate system (a.u.):
5495
------------ ----------------- ----------------- -----------------
5496
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5497
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5498
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5499
OXYGEN 0.056040028335 -2.596628566432 0.000000000000
5500
HYDROGEN -0.279521977746 -3.530073805526 1.497188451000
5501
HYDROGEN -0.279521977746 -3.530073805526 -1.497188451000
5504
-Geometry in the canonical coordinate system (Angstrom):
5506
------------ ----------------- ----------------- -----------------
5507
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
5508
OXYGEN -0.059595328374 1.461309858123 0.000000000000
5509
HYDROGEN -0.036706223185 0.502581631642 0.000000000000
5510
OXYGEN 0.029655108028 -1.374076761459 0.000000000000
5511
HYDROGEN -0.147916671219 -1.868034745175 0.792278065735
5512
HYDROGEN -0.147916671219 -1.868034745175 -0.792278065735
5515
-Geometry in the reference coordinate system (a.u.):
5517
------------ ----------------- ----------------- -----------------
5518
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5519
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5520
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5521
OXYGEN 0.056040028335 -2.596628566432 0.000000000000
5522
HYDROGEN -0.279521977746 -3.530073805526 1.497188451000
5523
HYDROGEN -0.279521977746 -3.530073805526 -1.497188451000
5526
--------------------------------------------------------------------------
5528
Nuclear Repulsion Energy (a.u.) = 37.082335854006
5530
-The Interatomic Distances in angstroms:
5535
2 0.9500284 0.0000000
5536
3 1.5893334 0.9590014 0.0000000
5537
4 3.3156937 2.8367910 1.8778313 0.0000000
5538
5 3.9188699 3.4234545 2.5019781 0.9503845 0.0000000
5539
6 3.9188699 3.4234545 2.5019781 0.9503845 1.5845561 0.0000000
5541
Note: To print *all* bond angles, out-of-plane
5542
angles, and torsion angles set print = 3
5545
******************************************************************************
5546
tstop called on augustus.chemistry.gatech.edu
5547
Wed Mar 12 18:06:13 2008
5549
user time = 0.03 seconds = 0.00 minutes
5550
system time = 0.01 seconds = 0.00 minutes
5551
total time = 0 seconds = 0.00 minutes
5552
******************************************************************************
5553
tstart called on augustus.chemistry.gatech.edu
5554
Wed Mar 12 18:06:14 2008
5556
--------------------------------------------
5557
CINTS: An integrals program written in C
5558
Justin T. Fermann and Edward F. Valeev
5559
--------------------------------------------
5564
Integral tolerance = 1e-15
5565
Max. memory to use = 62500000 double words
5566
Number of threads = 1
5567
LIBINT's real type length = 64 bit
5569
-CALCULATION CONSTANTS:
5572
Number of atomic orbitals = 28
5573
Number of symmetry orbitals = 28
5574
Maximum AM in the basis = 1
5576
-SYMMETRY INFORMATION;
5577
Computational point group = Cs
5578
Number of irreps = 2
5580
Wrote 43534 two-electron integrals to IWL file 33
5582
******************************************************************************
5583
tstop called on augustus.chemistry.gatech.edu
5584
Wed Mar 12 18:06:14 2008
5586
user time = 0.13 seconds = 0.00 minutes
5587
system time = 0.00 seconds = 0.00 minutes
5588
total time = 0 seconds = 0.00 minutes
5589
******************************************************************************
5590
tstart called on augustus.chemistry.gatech.edu
5591
Wed Mar 12 18:06:14 2008
5594
------------------------------------------
5596
CSCF3.0: An SCF program written in C
5598
Written by too many people to mention here
5600
------------------------------------------
5612
nuclear repulsion energy 37.0823358540055
5614
using old vector from file30 as initial guess
5615
energy from old vector: -152.03417796
5617
level shift = 0.100000
5619
level shifting will stop after 10 cycles
5620
diis scale factor = 1.000000
5621
iterations before extrapolation = 0
5622
6 error matrices will be kept
5624
keeping integrals in 602880 bytes of core
5626
The lowest eigenvalue of the overlap matrix was 3.060986e-02
5629
Reading Occupations from checkpoint file.
5631
Symmetry block: Ap App
5635
reading integrals in the IWL format from files 33,35,36,37
5636
wrote 36598 integrals to file92
5638
iter total energy delta E delta P diiser
5639
1 -152.0341774817 1.891165e+02 0.000000e+00 0.000000e+00
5640
2 -152.0341809829 3.501277e-06 1.812819e-05 4.460368e-04
5641
3 -152.0341813792 3.963019e-07 5.710850e-06 2.218688e-04
5642
4 -152.0341814649 8.564939e-08 2.557594e-06 7.793064e-05
5643
5 -152.0341814690 4.088463e-09 8.797882e-07 1.996689e-05
5644
6 -152.0341814691 1.687965e-10 2.009657e-07 3.926134e-06
5645
7 -152.0341814692 5.172751e-12 2.853114e-08 4.704570e-07
5646
8 -152.0341814692 1.421085e-13 2.380936e-09 6.234310e-08
5647
9 -152.0341814692 -1.989520e-13 5.417633e-10 1.184829e-08
5648
10 -152.0341814692 8.526513e-14 1.304409e-10 4.365903e-09
5649
11 -152.0341814692 2.842171e-14 7.252480e-11 9.894513e-10
5650
12 -152.0341814692 -2.842171e-14 1.072182e-11 1.706215e-10
5651
13 -152.0341814692 0.000000e+00 1.791255e-12 5.280296e-11
5652
14 -152.0341814692 -2.842171e-14 9.117980e-13 1.986014e-11
5654
Correcting phases of orbitals.
5656
Orbital energies (a.u.):
5658
Doubly occupied orbitals
5659
1Ap -20.585415 2Ap -20.506071 3Ap -1.389784
5660
4Ap -1.311027 1App -0.768110 5Ap -0.699937
5661
6Ap -0.593931 7Ap -0.538249 8Ap -0.506745
5666
9Ap 0.197171 10Ap 0.282169 3App 0.292234
5667
11Ap 0.459073 12Ap 0.819011 4App 0.843939
5668
13Ap 0.907696 5App 0.972881 14Ap 0.987185
5669
15Ap 1.032756 16Ap 1.172338 6App 1.235872
5670
17Ap 1.237151 18Ap 1.367139 19Ap 1.601726
5671
20Ap 1.941255 21Ap 43.307924 22Ap 43.448294
5674
* SCF total energy = -152.034181469154
5675
kinetic energy = 152.136765686867
5676
nuc. attr. energy = -435.649292818124
5677
elec. rep. energy = 131.478345662102
5678
potential energy = -304.170947156021
5679
virial theorem = 2.000674744434
5680
wavefunction norm = 1.000000000000
5681
******************************************************************************
5682
tstop called on augustus.chemistry.gatech.edu
5683
Wed Mar 12 18:06:14 2008
5685
user time = 0.02 seconds = 0.00 minutes
5686
system time = 0.00 seconds = 0.00 minutes
5687
total time = 0 seconds = 0.00 minutes
5688
******************************************************************************
5689
tstart called on augustus.chemistry.gatech.edu
5690
Wed Mar 12 18:06:14 2008
5692
--------------------------------------------
5693
CINTS: An integrals program written in C
5694
Justin T. Fermann and Edward F. Valeev
5695
--------------------------------------------
5700
Integral tolerance = 1e-15
5701
Max. memory to use = 62500000 double words
5702
Number of threads = 1
5703
LIBINT's real type length = 64 bit
5705
-CALCULATION CONSTANTS:
5708
Number of atomic orbitals = 28
5709
Number of symmetry orbitals = 28
5710
Maximum AM in the basis = 1
5712
-SYMMETRY INFORMATION;
5713
Computational point group = Cs
5714
Number of irreps = 2
5715
Rotational invariance condition satisfied.
5716
|X cross Grad| = 0.000000000003 (it is the accuracy of the computed forces)
5720
-SCF forces in the reference frame (a.u.):
5722
------ ----------------- ----------------- -----------------
5723
1 -0.000000192160 -0.000001583454 0.000000000000
5724
2 0.000000759815 0.000000055538 0.000000000000
5725
3 -0.000003788625 0.000006505259 0.000000000000
5726
4 -0.000559369779 -0.001591955067 0.000000000000
5727
5 0.000281295375 0.000793488862 -0.000799221942
5728
6 0.000281295375 0.000793488862 0.000799221942
5730
******************************************************************************
5731
tstop called on augustus.chemistry.gatech.edu
5732
Wed Mar 12 18:06:14 2008
5734
user time = 0.50 seconds = 0.01 minutes
5735
system time = 0.01 seconds = 0.00 minutes
5736
total time = 0 seconds = 0.00 minutes
5738
******* OPTKING: --grad_save
5740
Cartesian geometry and possibly gradient in a.u. with masses
5741
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
5742
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
5743
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
5744
8.0 15.99491462 0.0560400283 -2.5966285664 0.0000000000
5745
1.0 1.00782503 -0.2795219777 -3.5300738055 1.4971884510
5746
1.0 1.00782503 -0.2795219777 -3.5300738055 -1.4971884510
5747
-0.0000001922 -0.0000015835 0.0000000000
5748
0.0000007598 0.0000000555 0.0000000000
5749
-0.0000037886 0.0000065053 0.0000000000
5750
-0.0005593698 -0.0015919551 0.0000000000
5751
0.0002812954 0.0007934889 -0.0007992219
5752
0.0002812954 0.0007934889 0.0007992219
5754
Simple Internal Coordinates and Values
5756
(1 1 2) (0.95002845)
5757
(2 2 3) (0.95900142)
5758
(3 4 5) (0.95038453)
5759
(4 4 6) (0.95038453)
5761
(5 1 2 3) (112.71913518)
5762
(6 5 4 6) (112.94887200)
5763
Saving gradient and energy.
5764
Deleting CC binary files
5766
******** OPTKING execution completed ********
5769
******* OPTKING: --disp_load
5770
Reading symmetry information from root area of checkpoint.
5772
Setting chkpt prefix to irrep Ap .
5774
** Geometry for displacement 14 sent to chkpt. **
5778
1 1.5263555 3.4941701 0.0000000
5779
2 -0.1126188 2.7614752 0.0000000
5780
3 -0.0693647 0.9497416 0.0000000
5781
4 0.0563230 -2.5958414 0.0000000
5782
5 -0.2817675 -3.5363202 1.4971885
5783
6 -0.2817675 -3.5363202 -1.4971885
5785
******** OPTKING execution completed ********
5787
******************************************************************************
5788
tstart called on augustus.chemistry.gatech.edu
5789
Wed Mar 12 18:06:15 2008
5792
-Geometry before Center-of-Mass shift (a.u.):
5794
------------ ----------------- ----------------- -----------------
5795
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5796
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5797
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5798
OXYGEN 0.056323001606 -2.595841409222 0.000000000000
5799
HYDROGEN -0.281767473324 -3.536320183599 1.497188451000
5800
HYDROGEN -0.281767473324 -3.536320183599 -1.497188451000
5803
-Rotational constants (cm-1) :
5804
A = 8.26385 B = 0.22219 C = 0.22076
5805
It is an asymmetric top.
5807
-Geometry after Center-of-Mass shift and reorientation (a.u.):
5809
------------ ----------------- ----------------- -----------------
5810
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5811
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5812
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5813
OXYGEN 0.056323001606 -2.595841409222 0.000000000000
5814
HYDROGEN -0.281767473324 -3.536320183599 1.497188451000
5815
HYDROGEN -0.281767473324 -3.536320183599 -1.497188451000
5818
-SYMMETRY INFORMATION:
5819
Computational point group is Cs
5820
Number of irr. rep. = 2
5822
Number of unique atoms = 5
5827
-Basis set on unique center 1:
5828
( (S ( 19.24060000 0.03282800)
5829
( 2.89920000 0.23120800)
5830
( 0.65340000 0.81723800) )
5831
(S ( 0.17760000 1.00000000) )
5834
-Basis set on unique center 2:
5835
( (S ( 7816.54000000 0.00203100)
5836
( 1175.82000000 0.01543600)
5837
( 273.18800000 0.07377100)
5838
( 81.16960000 0.24760600)
5839
( 27.18360000 0.61183200)
5840
( 3.41360000 0.24120500) )
5841
(S ( 9.53220000 1.00000000) )
5842
(S ( 0.93980000 1.00000000) )
5843
(S ( 0.28460000 1.00000000) )
5844
(P ( 35.18320000 0.01958000)
5845
( 7.90400000 0.12418900)
5846
( 2.30510000 0.39472700)
5847
( 0.71710000 0.62737500) )
5848
(P ( 0.21370000 1.00000000) )
5851
-Basis set on unique center 3:
5852
( (S ( 19.24060000 0.03282800)
5853
( 2.89920000 0.23120800)
5854
( 0.65340000 0.81723800) )
5855
(S ( 0.17760000 1.00000000) )
5858
-Basis set on unique center 4:
5859
( (S ( 7816.54000000 0.00203100)
5860
( 1175.82000000 0.01543600)
5861
( 273.18800000 0.07377100)
5862
( 81.16960000 0.24760600)
5863
( 27.18360000 0.61183200)
5864
( 3.41360000 0.24120500) )
5865
(S ( 9.53220000 1.00000000) )
5866
(S ( 0.93980000 1.00000000) )
5867
(S ( 0.28460000 1.00000000) )
5868
(P ( 35.18320000 0.01958000)
5869
( 7.90400000 0.12418900)
5870
( 2.30510000 0.39472700)
5871
( 0.71710000 0.62737500) )
5872
(P ( 0.21370000 1.00000000) )
5875
-Basis set on unique center 5:
5876
( (S ( 19.24060000 0.03282800)
5877
( 2.89920000 0.23120800)
5878
( 0.65340000 0.81723800) )
5879
(S ( 0.17760000 1.00000000) )
5883
-BASIS SET INFORMATION:
5884
Total number of shells = 20
5885
Number of primitives = 40
5895
-Unique atoms in the canonical coordinate system (a.u.):
5897
------------ ----------------- ----------------- -----------------
5898
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5899
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5900
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5901
OXYGEN 0.056323001606 -2.595841409222 0.000000000000
5902
HYDROGEN -0.281767473324 -3.536320183599 1.497188451000
5905
-Geometry in the canonical coordinate system (a.u.):
5907
------------ ----------------- ----------------- -----------------
5908
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5909
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5910
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5911
OXYGEN 0.056323001606 -2.595841409222 0.000000000000
5912
HYDROGEN -0.281767473324 -3.536320183599 1.497188451000
5913
HYDROGEN -0.281767473324 -3.536320183599 -1.497188451000
5916
-Geometry in the canonical coordinate system (Angstrom):
5918
------------ ----------------- ----------------- -----------------
5919
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
5920
OXYGEN -0.059595328374 1.461309858123 0.000000000000
5921
HYDROGEN -0.036706223185 0.502581631642 0.000000000000
5922
OXYGEN 0.029804851045 -1.373660215773 0.000000000000
5923
HYDROGEN -0.149104936391 -1.871340186340 0.792278065735
5924
HYDROGEN -0.149104936391 -1.871340186340 -0.792278065735
5927
-Geometry in the reference coordinate system (a.u.):
5929
------------ ----------------- ----------------- -----------------
5930
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
5931
OXYGEN -0.112618840826 2.761475216261 0.000000000000
5932
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
5933
OXYGEN 0.056323001606 -2.595841409222 0.000000000000
5934
HYDROGEN -0.281767473324 -3.536320183599 1.497188451000
5935
HYDROGEN -0.281767473324 -3.536320183599 -1.497188451000
5938
--------------------------------------------------------------------------
5940
Nuclear Repulsion Energy (a.u.) = 37.061131852912
5942
-The Interatomic Distances in angstroms:
5947
2 0.9500284 0.0000000
5948
3 1.5893334 0.9590014 0.0000000
5949
4 3.3152537 2.8363793 1.8774204 0.0000000
5950
5 3.9222950 3.4267000 2.5051632 0.9525747 0.0000000
5951
6 3.9222950 3.4267000 2.5051632 0.9525747 1.5845561 0.0000000
5953
Note: To print *all* bond angles, out-of-plane
5954
angles, and torsion angles set print = 3
5957
******************************************************************************
5958
tstop called on augustus.chemistry.gatech.edu
5959
Wed Mar 12 18:06:15 2008
5961
user time = 0.03 seconds = 0.00 minutes
5962
system time = 0.01 seconds = 0.00 minutes
5963
total time = 0 seconds = 0.00 minutes
5964
******************************************************************************
5965
tstart called on augustus.chemistry.gatech.edu
5966
Wed Mar 12 18:06:15 2008
5968
--------------------------------------------
5969
CINTS: An integrals program written in C
5970
Justin T. Fermann and Edward F. Valeev
5971
--------------------------------------------
5976
Integral tolerance = 1e-15
5977
Max. memory to use = 62500000 double words
5978
Number of threads = 1
5979
LIBINT's real type length = 64 bit
5981
-CALCULATION CONSTANTS:
5984
Number of atomic orbitals = 28
5985
Number of symmetry orbitals = 28
5986
Maximum AM in the basis = 1
5988
-SYMMETRY INFORMATION;
5989
Computational point group = Cs
5990
Number of irreps = 2
5992
Wrote 43527 two-electron integrals to IWL file 33
5994
******************************************************************************
5995
tstop called on augustus.chemistry.gatech.edu
5996
Wed Mar 12 18:06:15 2008
5998
user time = 0.13 seconds = 0.00 minutes
5999
system time = 0.00 seconds = 0.00 minutes
6000
total time = 0 seconds = 0.00 minutes
6001
******************************************************************************
6002
tstart called on augustus.chemistry.gatech.edu
6003
Wed Mar 12 18:06:15 2008
6006
------------------------------------------
6008
CSCF3.0: An SCF program written in C
6010
Written by too many people to mention here
6012
------------------------------------------
6024
nuclear repulsion energy 37.0611318529116
6026
using old vector from file30 as initial guess
6027
energy from old vector: -152.03418147
6029
level shift = 0.100000
6031
level shifting will stop after 10 cycles
6032
diis scale factor = 1.000000
6033
iterations before extrapolation = 0
6034
6 error matrices will be kept
6036
keeping integrals in 602880 bytes of core
6038
The lowest eigenvalue of the overlap matrix was 3.058031e-02
6041
Reading Occupations from checkpoint file.
6043
Symmetry block: Ap App
6047
reading integrals in the IWL format from files 33,35,36,37
6048
wrote 36598 integrals to file92
6050
iter total energy delta E delta P diiser
6051
1 -152.0341755440 1.890953e+02 0.000000e+00 0.000000e+00
6052
2 -152.0341806127 5.068694e-06 2.120572e-05 8.714725e-04
6053
3 -152.0341813151 7.024193e-07 6.952045e-06 4.104757e-04
6054
4 -152.0341814621 1.469661e-07 3.869178e-06 1.274912e-04
6055
5 -152.0341814721 1.001706e-08 1.508217e-06 3.538648e-05
6056
6 -152.0341814724 3.384457e-10 2.519077e-07 5.503918e-06
6057
7 -152.0341814725 3.791456e-11 6.617117e-08 1.637099e-06
6058
8 -152.0341814725 2.387424e-12 1.570758e-08 3.617257e-07
6059
9 -152.0341814725 5.684342e-14 1.937060e-09 4.994641e-08
6060
10 -152.0341814725 -1.136868e-13 4.415883e-10 1.190789e-08
6061
11 -152.0341814725 -8.526513e-14 5.990278e-11 3.195353e-09
6062
12 -152.0341814725 2.842171e-14 4.269700e-11 7.538456e-10
6063
13 -152.0341814725 8.526513e-14 9.142787e-12 2.118752e-10
6064
14 -152.0341814725 -5.684342e-14 2.329246e-12 5.333231e-11
6065
15 -152.0341814725 8.526513e-14 7.806364e-13 1.635173e-11
6067
Correcting phases of orbitals.
6069
Orbital energies (a.u.):
6071
Doubly occupied orbitals
6072
1Ap -20.585975 2Ap -20.506025 3Ap -1.388984
6073
4Ap -1.310972 1App -0.766108 5Ap -0.699918
6074
6Ap -0.594219 7Ap -0.538200 8Ap -0.506718
6079
9Ap 0.196512 10Ap 0.282181 3App 0.291495
6080
11Ap 0.459158 12Ap 0.819033 4App 0.843831
6081
13Ap 0.907940 5App 0.972516 14Ap 0.987241
6082
15Ap 1.034943 16Ap 1.170975 6App 1.232216
6083
17Ap 1.237289 18Ap 1.366908 19Ap 1.601999
6084
20Ap 1.941164 21Ap 43.307169 22Ap 43.448307
6087
* SCF total energy = -152.034181472454
6088
kinetic energy = 152.128951186862
6089
nuc. attr. energy = -435.603467896469
6090
elec. rep. energy = 131.440335237152
6091
potential energy = -304.163132659316
6092
virial theorem = 2.000623344787
6093
wavefunction norm = 1.000000000000
6094
******************************************************************************
6095
tstop called on augustus.chemistry.gatech.edu
6096
Wed Mar 12 18:06:15 2008
6098
user time = 0.02 seconds = 0.00 minutes
6099
system time = 0.00 seconds = 0.00 minutes
6100
total time = 0 seconds = 0.00 minutes
6101
******************************************************************************
6102
tstart called on augustus.chemistry.gatech.edu
6103
Wed Mar 12 18:06:15 2008
6105
--------------------------------------------
6106
CINTS: An integrals program written in C
6107
Justin T. Fermann and Edward F. Valeev
6108
--------------------------------------------
6113
Integral tolerance = 1e-15
6114
Max. memory to use = 62500000 double words
6115
Number of threads = 1
6116
LIBINT's real type length = 64 bit
6118
-CALCULATION CONSTANTS:
6121
Number of atomic orbitals = 28
6122
Number of symmetry orbitals = 28
6123
Maximum AM in the basis = 1
6125
-SYMMETRY INFORMATION;
6126
Computational point group = Cs
6127
Number of irreps = 2
6128
Rotational invariance condition satisfied.
6129
|X cross Grad| = 0.000000000004 (it is the accuracy of the computed forces)
6133
-SCF forces in the reference frame (a.u.):
6135
------ ----------------- ----------------- -----------------
6136
1 -0.000000290123 0.000001444890 0.000000000000
6137
2 -0.000000181109 -0.000000438181 0.000000000000
6138
3 0.000003686077 -0.000006073399 0.000000000000
6139
4 0.000558695438 0.001589954453 0.000000000000
6140
5 -0.000280955141 -0.000792443882 0.000791326412
6141
6 -0.000280955141 -0.000792443882 -0.000791326412
6143
******************************************************************************
6144
tstop called on augustus.chemistry.gatech.edu
6145
Wed Mar 12 18:06:16 2008
6147
user time = 0.50 seconds = 0.01 minutes
6148
system time = 0.01 seconds = 0.00 minutes
6149
total time = 1 seconds = 0.02 minutes
6151
******* OPTKING: --grad_save
6153
Cartesian geometry and possibly gradient in a.u. with masses
6154
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
6155
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
6156
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
6157
8.0 15.99491462 0.0563230016 -2.5958414092 0.0000000000
6158
1.0 1.00782503 -0.2817674733 -3.5363201836 1.4971884510
6159
1.0 1.00782503 -0.2817674733 -3.5363201836 -1.4971884510
6160
-0.0000002901 0.0000014449 0.0000000000
6161
-0.0000001811 -0.0000004382 0.0000000000
6162
0.0000036861 -0.0000060734 0.0000000000
6163
0.0005586954 0.0015899545 0.0000000000
6164
-0.0002809551 -0.0007924439 0.0007913264
6165
-0.0002809551 -0.0007924439 -0.0007913264
6167
Simple Internal Coordinates and Values
6169
(1 1 2) (0.95002845)
6170
(2 2 3) (0.95900142)
6171
(3 4 5) (0.95257472)
6172
(4 4 6) (0.95257472)
6174
(5 1 2 3) (112.71913518)
6175
(6 5 4 6) (112.55222971)
6176
Saving gradient and energy.
6177
Deleting CC binary files
6179
******** OPTKING execution completed ********
6182
******* OPTKING: --disp_load
6183
Reading symmetry information from root area of checkpoint.
6185
Setting chkpt prefix to irrep Ap .
6187
** Geometry for displacement 15 sent to chkpt. **
6191
1 1.5263555 3.4941701 0.0000000
6192
2 -0.1126188 2.7614752 0.0000000
6193
3 -0.0693647 0.9497416 0.0000000
6194
4 0.0561815 -2.5962350 0.0000000
6195
5 -0.2806447 -3.5331970 1.4936667
6196
6 -0.2806447 -3.5331970 -1.4936667
6198
******** OPTKING execution completed ********
6200
******************************************************************************
6201
tstart called on augustus.chemistry.gatech.edu
6202
Wed Mar 12 18:06:16 2008
6205
-Geometry before Center-of-Mass shift (a.u.):
6207
------------ ----------------- ----------------- -----------------
6208
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6209
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6210
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6211
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6212
HYDROGEN -0.280644725535 -3.533196994562 1.493666669271
6213
HYDROGEN -0.280644725535 -3.533196994562 -1.493666669271
6216
-Rotational constants (cm-1) :
6217
A = 8.28975 B = 0.22220 C = 0.22079
6218
It is an asymmetric top.
6220
-Geometry after Center-of-Mass shift and reorientation (a.u.):
6222
------------ ----------------- ----------------- -----------------
6223
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6224
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6225
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6226
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6227
HYDROGEN -0.280644725535 -3.533196994562 1.493666669271
6228
HYDROGEN -0.280644725535 -3.533196994562 -1.493666669271
6231
-SYMMETRY INFORMATION:
6232
Computational point group is Cs
6233
Number of irr. rep. = 2
6235
Number of unique atoms = 5
6240
-Basis set on unique center 1:
6241
( (S ( 19.24060000 0.03282800)
6242
( 2.89920000 0.23120800)
6243
( 0.65340000 0.81723800) )
6244
(S ( 0.17760000 1.00000000) )
6247
-Basis set on unique center 2:
6248
( (S ( 7816.54000000 0.00203100)
6249
( 1175.82000000 0.01543600)
6250
( 273.18800000 0.07377100)
6251
( 81.16960000 0.24760600)
6252
( 27.18360000 0.61183200)
6253
( 3.41360000 0.24120500) )
6254
(S ( 9.53220000 1.00000000) )
6255
(S ( 0.93980000 1.00000000) )
6256
(S ( 0.28460000 1.00000000) )
6257
(P ( 35.18320000 0.01958000)
6258
( 7.90400000 0.12418900)
6259
( 2.30510000 0.39472700)
6260
( 0.71710000 0.62737500) )
6261
(P ( 0.21370000 1.00000000) )
6264
-Basis set on unique center 3:
6265
( (S ( 19.24060000 0.03282800)
6266
( 2.89920000 0.23120800)
6267
( 0.65340000 0.81723800) )
6268
(S ( 0.17760000 1.00000000) )
6271
-Basis set on unique center 4:
6272
( (S ( 7816.54000000 0.00203100)
6273
( 1175.82000000 0.01543600)
6274
( 273.18800000 0.07377100)
6275
( 81.16960000 0.24760600)
6276
( 27.18360000 0.61183200)
6277
( 3.41360000 0.24120500) )
6278
(S ( 9.53220000 1.00000000) )
6279
(S ( 0.93980000 1.00000000) )
6280
(S ( 0.28460000 1.00000000) )
6281
(P ( 35.18320000 0.01958000)
6282
( 7.90400000 0.12418900)
6283
( 2.30510000 0.39472700)
6284
( 0.71710000 0.62737500) )
6285
(P ( 0.21370000 1.00000000) )
6288
-Basis set on unique center 5:
6289
( (S ( 19.24060000 0.03282800)
6290
( 2.89920000 0.23120800)
6291
( 0.65340000 0.81723800) )
6292
(S ( 0.17760000 1.00000000) )
6296
-BASIS SET INFORMATION:
6297
Total number of shells = 20
6298
Number of primitives = 40
6308
-Unique atoms in the canonical coordinate system (a.u.):
6310
------------ ----------------- ----------------- -----------------
6311
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6312
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6313
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6314
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6315
HYDROGEN -0.280644725535 -3.533196994562 1.493666669271
6318
-Geometry in the canonical coordinate system (a.u.):
6320
------------ ----------------- ----------------- -----------------
6321
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6322
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6323
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6324
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6325
HYDROGEN -0.280644725535 -3.533196994562 1.493666669271
6326
HYDROGEN -0.280644725535 -3.533196994562 -1.493666669271
6329
-Geometry in the canonical coordinate system (Angstrom):
6331
------------ ----------------- ----------------- -----------------
6332
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
6333
OXYGEN -0.059595328374 1.461309858123 0.000000000000
6334
HYDROGEN -0.036706223185 0.502581631642 0.000000000000
6335
OXYGEN 0.029729979537 -1.373868488616 0.000000000000
6336
HYDROGEN -0.148510803805 -1.869687465758 0.790414418968
6337
HYDROGEN -0.148510803805 -1.869687465758 -0.790414418968
6340
-Geometry in the reference coordinate system (a.u.):
6342
------------ ----------------- ----------------- -----------------
6343
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6344
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6345
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6346
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6347
HYDROGEN -0.280644725535 -3.533196994562 1.493666669271
6348
HYDROGEN -0.280644725535 -3.533196994562 -1.493666669271
6351
--------------------------------------------------------------------------
6353
Nuclear Repulsion Energy (a.u.) = 37.087489981638
6355
-The Interatomic Distances in angstroms:
6360
2 0.9500284 0.0000000
6361
3 1.5893334 0.9590014 0.0000000
6362
4 3.3154737 2.8365851 1.8776258 0.0000000
6363
5 3.9202063 3.4246466 2.5029814 0.9499269 0.0000000
6364
6 3.9202063 3.4246466 2.5029814 0.9499269 1.5808288 0.0000000
6366
Note: To print *all* bond angles, out-of-plane
6367
angles, and torsion angles set print = 3
6370
******************************************************************************
6371
tstop called on augustus.chemistry.gatech.edu
6372
Wed Mar 12 18:06:16 2008
6374
user time = 0.03 seconds = 0.00 minutes
6375
system time = 0.00 seconds = 0.00 minutes
6376
total time = 0 seconds = 0.00 minutes
6377
******************************************************************************
6378
tstart called on augustus.chemistry.gatech.edu
6379
Wed Mar 12 18:06:17 2008
6381
--------------------------------------------
6382
CINTS: An integrals program written in C
6383
Justin T. Fermann and Edward F. Valeev
6384
--------------------------------------------
6389
Integral tolerance = 1e-15
6390
Max. memory to use = 62500000 double words
6391
Number of threads = 1
6392
LIBINT's real type length = 64 bit
6394
-CALCULATION CONSTANTS:
6397
Number of atomic orbitals = 28
6398
Number of symmetry orbitals = 28
6399
Maximum AM in the basis = 1
6401
-SYMMETRY INFORMATION;
6402
Computational point group = Cs
6403
Number of irreps = 2
6405
Wrote 43532 two-electron integrals to IWL file 33
6407
******************************************************************************
6408
tstop called on augustus.chemistry.gatech.edu
6409
Wed Mar 12 18:06:17 2008
6411
user time = 0.13 seconds = 0.00 minutes
6412
system time = 0.01 seconds = 0.00 minutes
6413
total time = 0 seconds = 0.00 minutes
6414
******************************************************************************
6415
tstart called on augustus.chemistry.gatech.edu
6416
Wed Mar 12 18:06:17 2008
6419
------------------------------------------
6421
CSCF3.0: An SCF program written in C
6423
Written by too many people to mention here
6425
------------------------------------------
6437
nuclear repulsion energy 37.0874899816384
6439
using old vector from file30 as initial guess
6440
energy from old vector: -152.03418147
6442
level shift = 0.100000
6444
level shifting will stop after 10 cycles
6445
diis scale factor = 1.000000
6446
iterations before extrapolation = 0
6447
6 error matrices will be kept
6449
keeping integrals in 602880 bytes of core
6451
The lowest eigenvalue of the overlap matrix was 3.058001e-02
6454
Reading Occupations from checkpoint file.
6456
Symmetry block: Ap App
6460
reading integrals in the IWL format from files 33,35,36,37
6461
wrote 36598 integrals to file92
6463
iter total energy delta E delta P diiser
6464
1 -152.0341732198 1.891217e+02 0.000000e+00 0.000000e+00
6465
2 -152.0341778234 4.603625e-06 2.012854e-05 8.740298e-04
6466
3 -152.0341784863 6.629070e-07 6.508826e-06 4.240970e-04
6467
4 -152.0341785959 1.095536e-07 3.024877e-06 1.052868e-04
6468
5 -152.0341786035 7.639983e-09 1.232304e-06 3.063134e-05
6469
6 -152.0341786039 3.302887e-10 2.525027e-07 5.681261e-06
6470
7 -152.0341786039 3.456080e-11 6.811562e-08 1.593437e-06
6471
8 -152.0341786039 1.648459e-12 1.523765e-08 3.400365e-07
6472
9 -152.0341786039 1.421085e-13 1.802435e-09 5.023528e-08
6473
10 -152.0341786039 5.684342e-14 4.238839e-10 1.197323e-08
6474
11 -152.0341786039 0.000000e+00 5.197332e-11 3.148834e-09
6475
12 -152.0341786039 -8.526513e-14 3.623906e-11 6.812924e-10
6476
13 -152.0341786039 -2.842171e-14 6.123477e-12 1.458649e-10
6477
14 -152.0341786039 2.842171e-14 1.583212e-12 4.283305e-11
6478
15 -152.0341786039 0.000000e+00 1.030701e-12 1.928735e-11
6479
16 -152.0341786039 -5.684342e-14 2.802533e-13 4.411978e-12
6481
Correcting phases of orbitals.
6483
Orbital energies (a.u.):
6485
Doubly occupied orbitals
6486
1Ap -20.585556 2Ap -20.506053 3Ap -1.390342
6487
4Ap -1.311010 1App -0.767854 5Ap -0.699983
6488
6Ap -0.594494 7Ap -0.538415 8Ap -0.506762
6493
9Ap 0.197285 10Ap 0.282198 3App 0.292327
6494
11Ap 0.459141 12Ap 0.818934 4App 0.843311
6495
13Ap 0.907804 5App 0.972068 14Ap 0.987211
6496
15Ap 1.034215 16Ap 1.173890 6App 1.235672
6497
17Ap 1.237250 18Ap 1.367086 19Ap 1.602312
6498
20Ap 1.941077 21Ap 43.308010 22Ap 43.448288
6501
* SCF total energy = -152.034178603909
6502
kinetic energy = 152.139188653492
6503
nuc. attr. energy = -435.659659888496
6504
elec. rep. energy = 131.486292631095
6505
potential energy = -304.173367257401
6506
virial theorem = 2.000690700279
6507
wavefunction norm = 1.000000000000
6508
******************************************************************************
6509
tstop called on augustus.chemistry.gatech.edu
6510
Wed Mar 12 18:06:17 2008
6512
user time = 0.02 seconds = 0.00 minutes
6513
system time = 0.00 seconds = 0.00 minutes
6514
total time = 0 seconds = 0.00 minutes
6515
******************************************************************************
6516
tstart called on augustus.chemistry.gatech.edu
6517
Wed Mar 12 18:06:17 2008
6519
--------------------------------------------
6520
CINTS: An integrals program written in C
6521
Justin T. Fermann and Edward F. Valeev
6522
--------------------------------------------
6527
Integral tolerance = 1e-15
6528
Max. memory to use = 62500000 double words
6529
Number of threads = 1
6530
LIBINT's real type length = 64 bit
6532
-CALCULATION CONSTANTS:
6535
Number of atomic orbitals = 28
6536
Number of symmetry orbitals = 28
6537
Maximum AM in the basis = 1
6539
-SYMMETRY INFORMATION;
6540
Computational point group = Cs
6541
Number of irreps = 2
6542
Rotational invariance condition satisfied.
6543
|X cross Grad| = 0.000000000001 (it is the accuracy of the computed forces)
6547
-SCF forces in the reference frame (a.u.):
6549
------ ----------------- ----------------- -----------------
6550
1 0.000000202407 0.000000113805 0.000000000000
6551
2 0.000000466637 0.000007897317 0.000000000000
6552
3 -0.000000802823 -0.000008586659 0.000000000000
6553
4 -0.000511807912 -0.001420620526 0.000000000000
6554
5 0.000255970845 0.000710598031 -0.001709460077
6555
6 0.000255970845 0.000710598031 0.001709460077
6557
******************************************************************************
6558
tstop called on augustus.chemistry.gatech.edu
6559
Wed Mar 12 18:06:17 2008
6561
user time = 0.50 seconds = 0.01 minutes
6562
system time = 0.00 seconds = 0.00 minutes
6563
total time = 0 seconds = 0.00 minutes
6565
******* OPTKING: --grad_save
6567
Cartesian geometry and possibly gradient in a.u. with masses
6568
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
6569
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
6570
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
6571
8.0 15.99491462 0.0561815150 -2.5962349878 0.0000000000
6572
1.0 1.00782503 -0.2806447255 -3.5331969946 1.4936666693
6573
1.0 1.00782503 -0.2806447255 -3.5331969946 -1.4936666693
6574
0.0000002024 0.0000001138 0.0000000000
6575
0.0000004666 0.0000078973 0.0000000000
6576
-0.0000008028 -0.0000085867 0.0000000000
6577
-0.0005118079 -0.0014206205 0.0000000000
6578
0.0002559708 0.0007105980 -0.0017094601
6579
0.0002559708 0.0007105980 0.0017094601
6581
Simple Internal Coordinates and Values
6583
(1 1 2) (0.95002845)
6584
(2 2 3) (0.95900142)
6585
(3 4 5) (0.94992694)
6586
(4 4 6) (0.94992694)
6588
(5 1 2 3) (112.71913518)
6589
(6 5 4 6) (112.62583047)
6590
Saving gradient and energy.
6591
Deleting CC binary files
6593
******** OPTKING execution completed ********
6596
******* OPTKING: --disp_load
6597
Reading symmetry information from root area of checkpoint.
6599
Setting chkpt prefix to irrep Ap .
6601
** Geometry for displacement 16 sent to chkpt. **
6605
1 1.5263555 3.4941701 0.0000000
6606
2 -0.1126188 2.7614752 0.0000000
6607
3 -0.0693647 0.9497416 0.0000000
6608
4 0.0561815 -2.5962350 0.0000000
6609
5 -0.2806447 -3.5331970 1.5007102
6610
6 -0.2806447 -3.5331970 -1.5007102
6612
******** OPTKING execution completed ********
6614
******************************************************************************
6615
tstart called on augustus.chemistry.gatech.edu
6616
Wed Mar 12 18:06:18 2008
6619
-Geometry before Center-of-Mass shift (a.u.):
6621
------------ ----------------- ----------------- -----------------
6622
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6623
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6624
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6625
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6626
HYDROGEN -0.280644725535 -3.533196994562 1.500710232729
6627
HYDROGEN -0.280644725535 -3.533196994562 -1.500710232729
6630
-Rotational constants (cm-1) :
6631
A = 8.24150 B = 0.22220 C = 0.22075
6632
It is an asymmetric top.
6634
-Geometry after Center-of-Mass shift and reorientation (a.u.):
6636
------------ ----------------- ----------------- -----------------
6637
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6638
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6639
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6640
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6641
HYDROGEN -0.280644725535 -3.533196994562 1.500710232729
6642
HYDROGEN -0.280644725535 -3.533196994562 -1.500710232729
6645
-SYMMETRY INFORMATION:
6646
Computational point group is Cs
6647
Number of irr. rep. = 2
6649
Number of unique atoms = 5
6654
-Basis set on unique center 1:
6655
( (S ( 19.24060000 0.03282800)
6656
( 2.89920000 0.23120800)
6657
( 0.65340000 0.81723800) )
6658
(S ( 0.17760000 1.00000000) )
6661
-Basis set on unique center 2:
6662
( (S ( 7816.54000000 0.00203100)
6663
( 1175.82000000 0.01543600)
6664
( 273.18800000 0.07377100)
6665
( 81.16960000 0.24760600)
6666
( 27.18360000 0.61183200)
6667
( 3.41360000 0.24120500) )
6668
(S ( 9.53220000 1.00000000) )
6669
(S ( 0.93980000 1.00000000) )
6670
(S ( 0.28460000 1.00000000) )
6671
(P ( 35.18320000 0.01958000)
6672
( 7.90400000 0.12418900)
6673
( 2.30510000 0.39472700)
6674
( 0.71710000 0.62737500) )
6675
(P ( 0.21370000 1.00000000) )
6678
-Basis set on unique center 3:
6679
( (S ( 19.24060000 0.03282800)
6680
( 2.89920000 0.23120800)
6681
( 0.65340000 0.81723800) )
6682
(S ( 0.17760000 1.00000000) )
6685
-Basis set on unique center 4:
6686
( (S ( 7816.54000000 0.00203100)
6687
( 1175.82000000 0.01543600)
6688
( 273.18800000 0.07377100)
6689
( 81.16960000 0.24760600)
6690
( 27.18360000 0.61183200)
6691
( 3.41360000 0.24120500) )
6692
(S ( 9.53220000 1.00000000) )
6693
(S ( 0.93980000 1.00000000) )
6694
(S ( 0.28460000 1.00000000) )
6695
(P ( 35.18320000 0.01958000)
6696
( 7.90400000 0.12418900)
6697
( 2.30510000 0.39472700)
6698
( 0.71710000 0.62737500) )
6699
(P ( 0.21370000 1.00000000) )
6702
-Basis set on unique center 5:
6703
( (S ( 19.24060000 0.03282800)
6704
( 2.89920000 0.23120800)
6705
( 0.65340000 0.81723800) )
6706
(S ( 0.17760000 1.00000000) )
6710
-BASIS SET INFORMATION:
6711
Total number of shells = 20
6712
Number of primitives = 40
6722
-Unique atoms in the canonical coordinate system (a.u.):
6724
------------ ----------------- ----------------- -----------------
6725
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6726
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6727
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6728
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6729
HYDROGEN -0.280644725535 -3.533196994562 1.500710232729
6732
-Geometry in the canonical coordinate system (a.u.):
6734
------------ ----------------- ----------------- -----------------
6735
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6736
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6737
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6738
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6739
HYDROGEN -0.280644725535 -3.533196994562 1.500710232729
6740
HYDROGEN -0.280644725535 -3.533196994562 -1.500710232729
6743
-Geometry in the canonical coordinate system (Angstrom):
6745
------------ ----------------- ----------------- -----------------
6746
HYDROGEN 0.807712589589 1.849035311161 0.000000000000
6747
OXYGEN -0.059595328374 1.461309858123 0.000000000000
6748
HYDROGEN -0.036706223185 0.502581631642 0.000000000000
6749
OXYGEN 0.029729979537 -1.373868488616 0.000000000000
6750
HYDROGEN -0.148510803805 -1.869687465758 0.794141712502
6751
HYDROGEN -0.148510803805 -1.869687465758 -0.794141712502
6754
-Geometry in the reference coordinate system (a.u.):
6756
------------ ----------------- ----------------- -----------------
6757
HYDROGEN 1.526355471849 3.494170081301 0.000000000000
6758
OXYGEN -0.112618840826 2.761475216261 0.000000000000
6759
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
6760
OXYGEN 0.056181514971 -2.596234987827 0.000000000000
6761
HYDROGEN -0.280644725535 -3.533196994562 1.500710232729
6762
HYDROGEN -0.280644725535 -3.533196994562 -1.500710232729
6765
--------------------------------------------------------------------------
6767
Nuclear Repulsion Energy (a.u.) = 37.056018943212
6769
-The Interatomic Distances in angstroms:
6774
2 0.9500284 0.0000000
6775
3 1.5893334 0.9590014 0.0000000
6776
4 3.3154737 2.8365851 1.8776258 0.0000000
6777
5 3.9209595 3.4255087 2.5041609 0.9530306 0.0000000
6778
6 3.9209595 3.4255087 2.5041609 0.9530306 1.5882834 0.0000000
6780
Note: To print *all* bond angles, out-of-plane
6781
angles, and torsion angles set print = 3
6784
******************************************************************************
6785
tstop called on augustus.chemistry.gatech.edu
6786
Wed Mar 12 18:06:18 2008
6788
user time = 0.03 seconds = 0.00 minutes
6789
system time = 0.01 seconds = 0.00 minutes
6790
total time = 0 seconds = 0.00 minutes
6791
******************************************************************************
6792
tstart called on augustus.chemistry.gatech.edu
6793
Wed Mar 12 18:06:18 2008
6795
--------------------------------------------
6796
CINTS: An integrals program written in C
6797
Justin T. Fermann and Edward F. Valeev
6798
--------------------------------------------
6803
Integral tolerance = 1e-15
6804
Max. memory to use = 62500000 double words
6805
Number of threads = 1
6806
LIBINT's real type length = 64 bit
6808
-CALCULATION CONSTANTS:
6811
Number of atomic orbitals = 28
6812
Number of symmetry orbitals = 28
6813
Maximum AM in the basis = 1
6815
-SYMMETRY INFORMATION;
6816
Computational point group = Cs
6817
Number of irreps = 2
6819
Wrote 43530 two-electron integrals to IWL file 33
6821
******************************************************************************
6822
tstop called on augustus.chemistry.gatech.edu
6823
Wed Mar 12 18:06:18 2008
6825
user time = 0.13 seconds = 0.00 minutes
6826
system time = 0.00 seconds = 0.00 minutes
6827
total time = 0 seconds = 0.00 minutes
6828
******************************************************************************
6829
tstart called on augustus.chemistry.gatech.edu
6830
Wed Mar 12 18:06:18 2008
6833
------------------------------------------
6835
CSCF3.0: An SCF program written in C
6837
Written by too many people to mention here
6839
------------------------------------------
6851
nuclear repulsion energy 37.0560189432116
6853
using old vector from file30 as initial guess
6854
energy from old vector: -152.03417860
6856
level shift = 0.100000
6858
level shifting will stop after 10 cycles
6859
diis scale factor = 1.000000
6860
iterations before extrapolation = 0
6861
6 error matrices will be kept
6863
keeping integrals in 602880 bytes of core
6865
The lowest eigenvalue of the overlap matrix was 3.061000e-02
6868
Reading Occupations from checkpoint file.
6870
Symmetry block: Ap App
6874
reading integrals in the IWL format from files 33,35,36,37
6875
wrote 36598 integrals to file92
6877
iter total energy delta E delta P diiser
6878
1 -152.0341720819 1.890902e+02 0.000000e+00 0.000000e+00
6879
2 -152.0341778269 5.745016e-06 2.262049e-05 8.778274e-04
6880
3 -152.0341785299 7.030224e-07 7.002069e-06 4.379246e-04
6881
4 -152.0341786380 1.080487e-07 2.584859e-06 1.061644e-04
6882
5 -152.0341786424 4.402750e-09 8.288930e-07 2.293771e-05
6883
6 -152.0341786427 3.432490e-10 2.446336e-07 5.998755e-06
6884
7 -152.0341786427 3.760192e-11 7.799175e-08 1.586601e-06
6885
8 -152.0341786427 1.193712e-12 1.450391e-08 3.039193e-07
6886
9 -152.0341786427 -2.842171e-14 1.753821e-09 5.735595e-08
6887
10 -152.0341786427 1.421085e-13 4.328981e-10 1.331529e-08
6888
11 -152.0341786427 2.842171e-14 4.459421e-11 2.651902e-09
6889
12 -152.0341786427 -1.421085e-13 2.641882e-11 6.467212e-10
6890
13 -152.0341786427 8.526513e-14 4.702423e-12 1.578222e-10
6891
14 -152.0341786427 -2.842171e-14 8.644289e-13 2.916487e-11
6893
Correcting phases of orbitals.
6895
Orbital energies (a.u.):
6897
Doubly occupied orbitals
6898
1Ap -20.585834 2Ap -20.506043 3Ap -1.388431
6899
4Ap -1.310988 1App -0.766363 5Ap -0.699872
6900
6Ap -0.593657 7Ap -0.538033 8Ap -0.506700
6905
9Ap 0.196396 10Ap 0.282152 3App 0.291406
6906
11Ap 0.459091 12Ap 0.819111 4App 0.844452
6907
13Ap 0.907834 5App 0.973333 14Ap 0.987215
6908
15Ap 1.033480 16Ap 1.169449 6App 1.232410
6909
17Ap 1.237192 18Ap 1.366961 19Ap 1.601411
6910
20Ap 1.941343 21Ap 43.307084 22Ap 43.448314
6913
* SCF total energy = -152.034178642736
6914
kinetic energy = 152.126551459052
6915
nuc. attr. energy = -435.593190747327
6916
elec. rep. energy = 131.432460645539
6917
potential energy = -304.160730101788
6918
virial theorem = 2.000607579277
6919
wavefunction norm = 1.000000000000
6920
******************************************************************************
6921
tstop called on augustus.chemistry.gatech.edu
6922
Wed Mar 12 18:06:18 2008
6924
user time = 0.02 seconds = 0.00 minutes
6925
system time = 0.01 seconds = 0.00 minutes
6926
total time = 0 seconds = 0.00 minutes
6927
******************************************************************************
6928
tstart called on augustus.chemistry.gatech.edu
6929
Wed Mar 12 18:06:18 2008
6931
--------------------------------------------
6932
CINTS: An integrals program written in C
6933
Justin T. Fermann and Edward F. Valeev
6934
--------------------------------------------
6939
Integral tolerance = 1e-15
6940
Max. memory to use = 62500000 double words
6941
Number of threads = 1
6942
LIBINT's real type length = 64 bit
6944
-CALCULATION CONSTANTS:
6947
Number of atomic orbitals = 28
6948
Number of symmetry orbitals = 28
6949
Maximum AM in the basis = 1
6951
-SYMMETRY INFORMATION;
6952
Computational point group = Cs
6953
Number of irreps = 2
6954
Rotational invariance condition satisfied.
6955
|X cross Grad| = 0.000000000015 (it is the accuracy of the computed forces)
6959
-SCF forces in the reference frame (a.u.):
6961
------ ----------------- ----------------- -----------------
6962
1 -0.000000677063 -0.000000238646 0.000000000000
6963
2 0.000000112104 -0.000008332501 0.000000000000
6964
3 0.000000707781 0.000009207270 0.000000000000
6965
4 0.000503908061 0.001398790409 0.000000000000
6966
5 -0.000252025441 -0.000699713266 0.001693575735
6967
6 -0.000252025441 -0.000699713266 -0.001693575735
6969
******************************************************************************
6970
tstop called on augustus.chemistry.gatech.edu
6971
Wed Mar 12 18:06:19 2008
6973
user time = 0.50 seconds = 0.01 minutes
6974
system time = 0.01 seconds = 0.00 minutes
6975
total time = 1 seconds = 0.02 minutes
6977
******* OPTKING: --grad_save
6979
Cartesian geometry and possibly gradient in a.u. with masses
6980
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
6981
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
6982
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
6983
8.0 15.99491462 0.0561815150 -2.5962349878 0.0000000000
6984
1.0 1.00782503 -0.2806447255 -3.5331969946 1.5007102327
6985
1.0 1.00782503 -0.2806447255 -3.5331969946 -1.5007102327
6986
-0.0000006771 -0.0000002386 0.0000000000
6987
0.0000001121 -0.0000083325 0.0000000000
6988
0.0000007078 0.0000092073 0.0000000000
6989
0.0005039081 0.0013987904 0.0000000000
6990
-0.0002520254 -0.0006997133 0.0016935757
6991
-0.0002520254 -0.0006997133 -0.0016935757
6993
Simple Internal Coordinates and Values
6995
(1 1 2) (0.95002845)
6996
(2 2 3) (0.95900142)
6997
(3 4 5) (0.95303058)
6998
(4 4 6) (0.95303058)
7000
(5 1 2 3) (112.71913518)
7001
(6 5 4 6) (112.87440930)
7002
Saving gradient and energy.
7003
Deleting CC binary files
7005
******** OPTKING execution completed ********
7008
******* OPTKING: --disp_load
7009
Reading symmetry information from root area of checkpoint.
7011
Setting chkpt prefix to irrep App.
7013
** Geometry for displacement 17 sent to chkpt. **
7017
1 1.5263555 3.4941701 -0.0038724
7018
2 -0.1126188 2.7614752 0.0002553
7019
3 -0.0693647 0.9497416 0.0001639
7020
4 0.0561815 -2.5962350 0.0000405
7021
5 -0.2826704 -3.5333209 1.4966957
7022
6 -0.2786190 -3.5330731 -1.4976812
7024
******** OPTKING execution completed ********
7026
******************************************************************************
7027
tstart called on augustus.chemistry.gatech.edu
7028
Wed Mar 12 18:06:19 2008
7031
-Geometry before Center-of-Mass shift (a.u.):
7033
------------ ----------------- ----------------- -----------------
7034
HYDROGEN 1.526355471849 3.494170081301 -0.003872391543
7035
OXYGEN -0.112618840826 2.761475216261 0.000255304983
7036
HYDROGEN -0.069364703895 0.949741570697 0.000163946944
7037
OXYGEN 0.056181514971 -2.596234987827 0.000040459600
7038
HYDROGEN -0.282670412308 -3.533320853571 1.496695674022
7039
HYDROGEN -0.278619038762 -3.533073135554 -1.497681227978
7042
-Rotational constants (cm-1) :
7043
A = 8.26556 B = 0.22220 C = 0.22077
7044
It is an asymmetric top.
7046
-Geometry after Center-of-Mass shift and reorientation (a.u.):
7048
------------ ----------------- ----------------- -----------------
7049
HYDROGEN 1.526355471849 3.494170081301 -0.003872391543
7050
OXYGEN -0.112618840826 2.761475216261 0.000255304983
7051
HYDROGEN -0.069364703895 0.949741570697 0.000163946944
7052
OXYGEN 0.056181514971 -2.596234987827 0.000040459600
7053
HYDROGEN -0.282670412308 -3.533320853571 1.496695674022
7054
HYDROGEN -0.278619038762 -3.533073135554 -1.497681227978
7057
-SYMMETRY INFORMATION:
7058
Computational point group is C1
7059
Number of irr. rep. = 1
7061
Number of unique atoms = 6
7066
-Basis set on unique center 1:
7067
( (S ( 19.24060000 0.03282800)
7068
( 2.89920000 0.23120800)
7069
( 0.65340000 0.81723800) )
7070
(S ( 0.17760000 1.00000000) )
7073
-Basis set on unique center 2:
7074
( (S ( 7816.54000000 0.00203100)
7075
( 1175.82000000 0.01543600)
7076
( 273.18800000 0.07377100)
7077
( 81.16960000 0.24760600)
7078
( 27.18360000 0.61183200)
7079
( 3.41360000 0.24120500) )
7080
(S ( 9.53220000 1.00000000) )
7081
(S ( 0.93980000 1.00000000) )
7082
(S ( 0.28460000 1.00000000) )
7083
(P ( 35.18320000 0.01958000)
7084
( 7.90400000 0.12418900)
7085
( 2.30510000 0.39472700)
7086
( 0.71710000 0.62737500) )
7087
(P ( 0.21370000 1.00000000) )
7090
-Basis set on unique center 3:
7091
( (S ( 19.24060000 0.03282800)
7092
( 2.89920000 0.23120800)
7093
( 0.65340000 0.81723800) )
7094
(S ( 0.17760000 1.00000000) )
7097
-Basis set on unique center 4:
7098
( (S ( 7816.54000000 0.00203100)
7099
( 1175.82000000 0.01543600)
7100
( 273.18800000 0.07377100)
7101
( 81.16960000 0.24760600)
7102
( 27.18360000 0.61183200)
7103
( 3.41360000 0.24120500) )
7104
(S ( 9.53220000 1.00000000) )
7105
(S ( 0.93980000 1.00000000) )
7106
(S ( 0.28460000 1.00000000) )
7107
(P ( 35.18320000 0.01958000)
7108
( 7.90400000 0.12418900)
7109
( 2.30510000 0.39472700)
7110
( 0.71710000 0.62737500) )
7111
(P ( 0.21370000 1.00000000) )
7114
-Basis set on unique center 5:
7115
( (S ( 19.24060000 0.03282800)
7116
( 2.89920000 0.23120800)
7117
( 0.65340000 0.81723800) )
7118
(S ( 0.17760000 1.00000000) )
7121
-Basis set on unique center 6:
7122
( (S ( 19.24060000 0.03282800)
7123
( 2.89920000 0.23120800)
7124
( 0.65340000 0.81723800) )
7125
(S ( 0.17760000 1.00000000) )
7129
-BASIS SET INFORMATION:
7130
Total number of shells = 20
7131
Number of primitives = 44
7140
-Unique atoms in the canonical coordinate system (a.u.):
7142
------------ ----------------- ----------------- -----------------
7143
HYDROGEN 1.526355471849 3.494170081301 -0.003872391543
7144
OXYGEN -0.112618840826 2.761475216261 0.000255304983
7145
HYDROGEN -0.069364703895 0.949741570697 0.000163946944
7146
OXYGEN 0.056181514971 -2.596234987827 0.000040459600
7147
HYDROGEN -0.282670412308 -3.533320853571 1.496695674022
7148
HYDROGEN -0.278619038762 -3.533073135554 -1.497681227978
7151
-Geometry in the canonical coordinate system (a.u.):
7153
------------ ----------------- ----------------- -----------------
7154
HYDROGEN 1.526355471849 3.494170081301 -0.003872391543
7155
OXYGEN -0.112618840826 2.761475216261 0.000255304983
7156
HYDROGEN -0.069364703895 0.949741570697 0.000163946944
7157
OXYGEN 0.056181514971 -2.596234987827 0.000040459600
7158
HYDROGEN -0.282670412308 -3.533320853571 1.496695674022
7159
HYDROGEN -0.278619038762 -3.533073135554 -1.497681227978
7162
-Geometry in the canonical coordinate system (Angstrom):
7164
------------ ----------------- ----------------- -----------------
7165
HYDROGEN 0.807712589589 1.849035311161 -0.002049181504
7166
OXYGEN -0.059595328374 1.461309858123 0.000135101588
7167
HYDROGEN -0.036706223185 0.502581631642 0.000086756993
7168
OXYGEN 0.029729979537 -1.373868488616 0.000021410300
7169
HYDROGEN -0.149582751159 -1.869753009127 0.792017299369
7170
HYDROGEN -0.147438856451 -1.869621922388 -0.792538832100
7173
-Geometry in the reference coordinate system (a.u.):
7175
------------ ----------------- ----------------- -----------------
7176
HYDROGEN 1.526355471849 3.494170081301 -0.003872391543
7177
OXYGEN -0.112618840826 2.761475216261 0.000255304983
7178
HYDROGEN -0.069364703895 0.949741570697 0.000163946944
7179
OXYGEN 0.056181514971 -2.596234987827 0.000040459600
7180
HYDROGEN -0.282670412308 -3.533320853571 1.496695674022
7181
HYDROGEN -0.278619038762 -3.533073135554 -1.497681227978
7184
--------------------------------------------------------------------------
7186
Nuclear Repulsion Energy (a.u.) = 37.071715676565
7188
-The Interatomic Distances in angstroms:
7193
2 0.9500310 0.0000000
7194
3 1.5893348 0.9590014 0.0000000
7195
4 3.3154743 2.8365851 1.8776258 0.0000000
7196
5 3.9212680 3.4250774 2.5035708 0.9514788 0.0000000
7197
6 3.9198979 3.4250774 2.5035708 0.9514788 1.5845576 0.0000000
7199
Note: To print *all* bond angles, out-of-plane
7200
angles, and torsion angles set print = 3
7203
******************************************************************************
7204
tstop called on augustus.chemistry.gatech.edu
7205
Wed Mar 12 18:06:19 2008
7207
user time = 0.03 seconds = 0.00 minutes
7208
system time = 0.01 seconds = 0.00 minutes
7209
total time = 0 seconds = 0.00 minutes
7210
******************************************************************************
7211
tstart called on augustus.chemistry.gatech.edu
7212
Wed Mar 12 18:06:19 2008
7214
--------------------------------------------
7215
CINTS: An integrals program written in C
7216
Justin T. Fermann and Edward F. Valeev
7217
--------------------------------------------
7222
Integral tolerance = 1e-15
7223
Max. memory to use = 62500000 double words
7224
Number of threads = 1
7225
LIBINT's real type length = 64 bit
7227
-CALCULATION CONSTANTS:
7230
Number of atomic orbitals = 28
7231
Number of symmetry orbitals = 28
7232
Maximum AM in the basis = 1
7234
-SYMMETRY INFORMATION;
7235
Computational point group = C1
7236
Number of irreps = 1
7238
Wrote 76586 two-electron integrals to IWL file 33
7240
******************************************************************************
7241
tstop called on augustus.chemistry.gatech.edu
7242
Wed Mar 12 18:06:20 2008
7244
user time = 0.17 seconds = 0.00 minutes
7245
system time = 0.00 seconds = 0.00 minutes
7246
total time = 1 seconds = 0.02 minutes
7247
******************************************************************************
7248
tstart called on augustus.chemistry.gatech.edu
7249
Wed Mar 12 18:06:20 2008
7252
------------------------------------------
7254
CSCF3.0: An SCF program written in C
7256
Written by too many people to mention here
7258
------------------------------------------
7270
nuclear repulsion energy 37.0717156765650
7271
first run, so defaulting to core-hamiltonian guess
7273
level shift = 0.100000
7275
level shifting will stop after 10 cycles
7276
diis scale factor = 1.000000
7277
iterations before extrapolation = 0
7278
6 error matrices will be kept
7280
keeping integrals in 1322016 bytes of core
7282
The lowest eigenvalue of the overlap matrix was 3.059514e-02
7285
Reading Occupations from checkpoint file.
7291
reading integrals in the IWL format from files 33,35,36,37
7292
wrote 79891 integrals to file92
7294
iter total energy delta E delta P diiser
7295
1 -141.0167464267 1.780885e+02 0.000000e+00 0.000000e+00
7296
2 -142.9527875259 1.936041e+00 6.756636e-02 1.521431e+00
7297
3 -150.4406067551 7.487819e+00 6.381617e-02 6.848174e-01
7298
4 -151.8987108167 1.458104e+00 7.333796e-03 4.740204e-01
7299
5 -151.9972476603 9.853684e-02 1.978869e-03 1.510293e-01
7300
6 -152.0313450087 3.409735e-02 1.025598e-03 7.680208e-02
7301
7 -152.0341192539 2.774245e-03 4.492474e-04 1.609818e-02
7302
8 -152.0341827913 6.353740e-05 6.750095e-05 2.977040e-03
7303
9 -152.0341845205 1.729162e-06 9.358004e-06 3.176631e-04
7304
10 -152.0341845972 7.671406e-08 2.560917e-06 6.023004e-05
7305
11 -152.0341846014 4.215764e-09 5.725275e-07 2.059149e-05
7306
12 -152.0341846018 4.568790e-10 2.359130e-07 7.266606e-06
7307
13 -152.0341846019 2.123102e-11 5.073730e-08 1.566897e-06
7308
14 -152.0341846019 8.810730e-13 1.122731e-08 3.011936e-07
7309
15 -152.0341846019 1.421085e-13 1.691863e-09 4.863238e-08
7310
16 -152.0341846019 1.421085e-13 2.913873e-10 1.502053e-08
7311
17 -152.0341846019 -5.684342e-14 1.250554e-10 4.563293e-09
7312
18 -152.0341846019 -5.684342e-14 2.590101e-11 6.845445e-10
7313
19 -152.0341846019 -1.421085e-13 5.203675e-12 1.745810e-10
7314
20 -152.0341846019 8.526513e-14 2.520085e-12 7.702563e-11
7315
21 -152.0341846019 -2.842171e-14 1.017559e-12 3.195361e-11
7316
22 -152.0341846019 5.684342e-14 3.456158e-13 9.846835e-12
7318
Orbital energies (a.u.):
7320
Doubly occupied orbitals
7321
1A -20.585695 2A -20.506048 3A -1.389384
7322
4A -1.310999 5A -0.767108 6A -0.699927
7323
7A -0.594075 8A -0.538224 9A -0.506732
7328
11A 0.196842 12A 0.282174 13A 0.291866
7329
14A 0.459116 15A 0.819022 16A 0.843883
7330
17A 0.907819 18A 0.972695 19A 0.987215
7331
20A 1.033849 21A 1.171658 22A 1.234038
7332
23A 1.237218 24A 1.367022 25A 1.601861
7333
26A 1.941210 27A 43.307547 28A 43.448300
7336
* SCF total energy = -152.034184601867
7337
kinetic energy = 152.132849676409
7338
nuc. attr. energy = -435.626346796957
7339
elec. rep. energy = 131.459312518681
7340
potential energy = -304.167034278275
7341
virial theorem = 2.000648966381
7342
wavefunction norm = 1.000000000000
7343
******************************************************************************
7344
tstop called on augustus.chemistry.gatech.edu
7345
Wed Mar 12 18:06:20 2008
7347
user time = 0.05 seconds = 0.00 minutes
7348
system time = 0.00 seconds = 0.00 minutes
7349
total time = 0 seconds = 0.00 minutes
7350
******************************************************************************
7351
tstart called on augustus.chemistry.gatech.edu
7352
Wed Mar 12 18:06:20 2008
7354
--------------------------------------------
7355
CINTS: An integrals program written in C
7356
Justin T. Fermann and Edward F. Valeev
7357
--------------------------------------------
7362
Integral tolerance = 1e-15
7363
Max. memory to use = 62500000 double words
7364
Number of threads = 1
7365
LIBINT's real type length = 64 bit
7367
-CALCULATION CONSTANTS:
7370
Number of atomic orbitals = 28
7371
Number of symmetry orbitals = 28
7372
Maximum AM in the basis = 1
7374
-SYMMETRY INFORMATION;
7375
Computational point group = C1
7376
Number of irreps = 1
7377
Rotational invariance condition satisfied.
7378
|X cross Grad| = 0.000000000002 (it is the accuracy of the computed forces)
7382
-SCF forces in the reference frame (a.u.):
7384
------ ----------------- ----------------- -----------------
7385
1 0.000002369199 0.000001090915 -0.000004314386
7386
2 -0.000002315170 -0.000001463965 0.000006913068
7387
3 -0.000000061760 0.000000377227 -0.000006453659
7388
4 0.000000193440 0.000000489431 0.000008146733
7389
5 -0.000001844968 -0.000002950978 -0.000001615618
7390
6 0.000001659260 0.000002457369 -0.000002676137
7392
******************************************************************************
7393
tstop called on augustus.chemistry.gatech.edu
7394
Wed Mar 12 18:06:21 2008
7396
user time = 0.69 seconds = 0.01 minutes
7397
system time = 0.01 seconds = 0.00 minutes
7398
total time = 1 seconds = 0.02 minutes
7400
******* OPTKING: --grad_save
7402
Cartesian geometry and possibly gradient in a.u. with masses
7403
1.0 1.00782503 1.5263554718 3.4941700813 -0.0038723915
7404
8.0 15.99491462 -0.1126188408 2.7614752163 0.0002553050
7405
1.0 1.00782503 -0.0693647039 0.9497415707 0.0001639469
7406
8.0 15.99491462 0.0561815150 -2.5962349878 0.0000404596
7407
1.0 1.00782503 -0.2826704123 -3.5333208536 1.4966956740
7408
1.0 1.00782503 -0.2786190388 -3.5330731356 -1.4976812280
7409
0.0000023692 0.0000010909 -0.0000043144
7410
-0.0000023152 -0.0000014640 0.0000069131
7411
-0.0000000618 0.0000003772 -0.0000064537
7412
0.0000001934 0.0000004894 0.0000081467
7413
-0.0000018450 -0.0000029510 -0.0000016156
7414
0.0000016593 0.0000024574 -0.0000026761
7416
Simple Internal Coordinates and Values
7418
(1 1 2) (0.95003096)
7419
(2 2 3) (0.95900142)
7420
(3 4 5) (0.95147885)
7421
(4 4 6) (0.95147885)
7423
(5 1 2 3) (112.71906454)
7424
(6 5 4 6) (112.75036356)
7425
Saving gradient and energy.
7426
Deleting CC binary files
7428
******** OPTKING execution completed ********
7431
******* OPTKING: --disp_load
7432
Reading symmetry information from root area of checkpoint.
7434
Setting chkpt prefix to irrep App.
7436
** Geometry for displacement 18 sent to chkpt. **
7440
1 1.5263555 3.4941701 -0.0000000
7441
2 -0.1126188 2.7614752 -0.0002472
7442
3 -0.0693647 0.9497416 0.0040585
7443
4 0.0561815 -2.5962350 0.0001025
7444
5 -0.2803955 -3.5348585 1.4963072
7445
6 -0.2808940 -3.5315355 -1.4980697
7447
******** OPTKING execution completed ********
7449
******************************************************************************
7450
tstart called on augustus.chemistry.gatech.edu
7451
Wed Mar 12 18:06:21 2008
7454
-Geometry before Center-of-Mass shift (a.u.):
7456
------------ ----------------- ----------------- -----------------
7457
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7458
OXYGEN -0.112618840826 2.761475216261 -0.000247177066
7459
HYDROGEN -0.069364703895 0.949741570697 0.004058477443
7460
OXYGEN 0.056181514971 -2.596234987827 0.000102503518
7461
HYDROGEN -0.280395498190 -3.534858468862 1.496307249372
7462
HYDROGEN -0.280893952880 -3.531535520262 -1.498069652628
7465
-Rotational constants (cm-1) :
7466
A = 8.26556 B = 0.22220 C = 0.22077
7467
It is an asymmetric top.
7469
-Geometry after Center-of-Mass shift and reorientation (a.u.):
7471
------------ ----------------- ----------------- -----------------
7472
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7473
OXYGEN -0.112618840826 2.761475216261 -0.000247177066
7474
HYDROGEN -0.069364703895 0.949741570697 0.004058477443
7475
OXYGEN 0.056181514971 -2.596234987827 0.000102503518
7476
HYDROGEN -0.280395498190 -3.534858468862 1.496307249372
7477
HYDROGEN -0.280893952880 -3.531535520262 -1.498069652628
7480
-SYMMETRY INFORMATION:
7481
Computational point group is C1
7482
Number of irr. rep. = 1
7484
Number of unique atoms = 6
7489
-Basis set on unique center 1:
7490
( (S ( 19.24060000 0.03282800)
7491
( 2.89920000 0.23120800)
7492
( 0.65340000 0.81723800) )
7493
(S ( 0.17760000 1.00000000) )
7496
-Basis set on unique center 2:
7497
( (S ( 7816.54000000 0.00203100)
7498
( 1175.82000000 0.01543600)
7499
( 273.18800000 0.07377100)
7500
( 81.16960000 0.24760600)
7501
( 27.18360000 0.61183200)
7502
( 3.41360000 0.24120500) )
7503
(S ( 9.53220000 1.00000000) )
7504
(S ( 0.93980000 1.00000000) )
7505
(S ( 0.28460000 1.00000000) )
7506
(P ( 35.18320000 0.01958000)
7507
( 7.90400000 0.12418900)
7508
( 2.30510000 0.39472700)
7509
( 0.71710000 0.62737500) )
7510
(P ( 0.21370000 1.00000000) )
7513
-Basis set on unique center 3:
7514
( (S ( 19.24060000 0.03282800)
7515
( 2.89920000 0.23120800)
7516
( 0.65340000 0.81723800) )
7517
(S ( 0.17760000 1.00000000) )
7520
-Basis set on unique center 4:
7521
( (S ( 7816.54000000 0.00203100)
7522
( 1175.82000000 0.01543600)
7523
( 273.18800000 0.07377100)
7524
( 81.16960000 0.24760600)
7525
( 27.18360000 0.61183200)
7526
( 3.41360000 0.24120500) )
7527
(S ( 9.53220000 1.00000000) )
7528
(S ( 0.93980000 1.00000000) )
7529
(S ( 0.28460000 1.00000000) )
7530
(P ( 35.18320000 0.01958000)
7531
( 7.90400000 0.12418900)
7532
( 2.30510000 0.39472700)
7533
( 0.71710000 0.62737500) )
7534
(P ( 0.21370000 1.00000000) )
7537
-Basis set on unique center 5:
7538
( (S ( 19.24060000 0.03282800)
7539
( 2.89920000 0.23120800)
7540
( 0.65340000 0.81723800) )
7541
(S ( 0.17760000 1.00000000) )
7544
-Basis set on unique center 6:
7545
( (S ( 19.24060000 0.03282800)
7546
( 2.89920000 0.23120800)
7547
( 0.65340000 0.81723800) )
7548
(S ( 0.17760000 1.00000000) )
7552
-BASIS SET INFORMATION:
7553
Total number of shells = 20
7554
Number of primitives = 44
7563
-Unique atoms in the canonical coordinate system (a.u.):
7565
------------ ----------------- ----------------- -----------------
7566
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7567
OXYGEN -0.112618840826 2.761475216261 -0.000247177066
7568
HYDROGEN -0.069364703895 0.949741570697 0.004058477443
7569
OXYGEN 0.056181514971 -2.596234987827 0.000102503518
7570
HYDROGEN -0.280395498190 -3.534858468862 1.496307249372
7571
HYDROGEN -0.280893952880 -3.531535520262 -1.498069652628
7574
-Geometry in the canonical coordinate system (a.u.):
7576
------------ ----------------- ----------------- -----------------
7577
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7578
OXYGEN -0.112618840826 2.761475216261 -0.000247177066
7579
HYDROGEN -0.069364703895 0.949741570697 0.004058477443
7580
OXYGEN 0.056181514971 -2.596234987827 0.000102503518
7581
HYDROGEN -0.280395498190 -3.534858468862 1.496307249372
7582
HYDROGEN -0.280893952880 -3.531535520262 -1.498069652628
7585
-Geometry in the canonical coordinate system (Angstrom):
7587
------------ ----------------- ----------------- -----------------
7588
HYDROGEN 0.807712589589 1.849035311161 -0.000000000000
7589
OXYGEN -0.059595328374 1.461309858123 -0.000130800480
7590
HYDROGEN -0.036706223185 0.502581631642 0.002147653928
7591
OXYGEN 0.029729979537 -1.373868488616 0.000054242530
7592
HYDROGEN -0.148378918364 -1.870566680157 0.791811753881
7593
HYDROGEN -0.148642689246 -1.868808251358 -0.792744377588
7596
-Geometry in the reference coordinate system (a.u.):
7598
------------ ----------------- ----------------- -----------------
7599
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7600
OXYGEN -0.112618840826 2.761475216261 -0.000247177066
7601
HYDROGEN -0.069364703895 0.949741570697 0.004058477443
7602
OXYGEN 0.056181514971 -2.596234987827 0.000102503518
7603
HYDROGEN -0.280395498190 -3.534858468862 1.496307249372
7604
HYDROGEN -0.280893952880 -3.531535520262 -1.498069652628
7607
--------------------------------------------------------------------------
7609
Nuclear Repulsion Energy (a.u.) = 37.071714776864
7611
-The Interatomic Distances in angstroms:
7616
2 0.9500285 0.0000000
7617
3 1.5893348 0.9590041 0.0000000
7618
4 3.3154737 2.8365851 1.8776270 0.0000000
7619
5 3.9212901 3.4258513 2.5035721 0.9514788 0.0000000
7620
6 3.9198750 3.4243032 2.5035721 0.9514788 1.5845571 0.0000000
7622
Note: To print *all* bond angles, out-of-plane
7623
angles, and torsion angles set print = 3
7626
******************************************************************************
7627
tstop called on augustus.chemistry.gatech.edu
7628
Wed Mar 12 18:06:21 2008
7630
user time = 0.04 seconds = 0.00 minutes
7631
system time = 0.01 seconds = 0.00 minutes
7632
total time = 0 seconds = 0.00 minutes
7633
******************************************************************************
7634
tstart called on augustus.chemistry.gatech.edu
7635
Wed Mar 12 18:06:21 2008
7637
--------------------------------------------
7638
CINTS: An integrals program written in C
7639
Justin T. Fermann and Edward F. Valeev
7640
--------------------------------------------
7645
Integral tolerance = 1e-15
7646
Max. memory to use = 62500000 double words
7647
Number of threads = 1
7648
LIBINT's real type length = 64 bit
7650
-CALCULATION CONSTANTS:
7653
Number of atomic orbitals = 28
7654
Number of symmetry orbitals = 28
7655
Maximum AM in the basis = 1
7657
-SYMMETRY INFORMATION;
7658
Computational point group = C1
7659
Number of irreps = 1
7661
Wrote 76616 two-electron integrals to IWL file 33
7663
******************************************************************************
7664
tstop called on augustus.chemistry.gatech.edu
7665
Wed Mar 12 18:06:21 2008
7667
user time = 0.17 seconds = 0.00 minutes
7668
system time = 0.01 seconds = 0.00 minutes
7669
total time = 0 seconds = 0.00 minutes
7670
******************************************************************************
7671
tstart called on augustus.chemistry.gatech.edu
7672
Wed Mar 12 18:06:21 2008
7675
------------------------------------------
7677
CSCF3.0: An SCF program written in C
7679
Written by too many people to mention here
7681
------------------------------------------
7693
nuclear repulsion energy 37.0717147768641
7695
using old vector from file30 as initial guess
7696
energy from old vector: -152.03418460
7698
level shift = 0.100000
7700
level shifting will stop after 10 cycles
7701
diis scale factor = 1.000000
7702
iterations before extrapolation = 0
7703
6 error matrices will be kept
7705
keeping integrals in 1322016 bytes of core
7707
The lowest eigenvalue of the overlap matrix was 3.059561e-02
7710
Reading Occupations from checkpoint file.
7716
reading integrals in the IWL format from files 33,35,36,37
7717
wrote 79911 integrals to file92
7719
iter total energy delta E delta P diiser
7720
1 -152.0341826460 1.891059e+02 0.000000e+00 0.000000e+00
7721
2 -152.0341843106 1.664669e-06 8.613003e-06 7.394718e-04
7722
3 -152.0341845036 1.929820e-07 4.043806e-06 1.923639e-04
7723
4 -152.0341845153 1.167663e-08 1.461072e-06 3.271750e-05
7724
5 -152.0341845155 1.630838e-10 1.565351e-07 3.392977e-06
7725
6 -152.0341845155 4.433787e-12 2.085748e-08 6.768787e-07
7726
7 -152.0341845155 6.821210e-13 8.218041e-09 2.744110e-07
7727
8 -152.0341845155 -2.842171e-14 2.937163e-09 8.774044e-08
7728
9 -152.0341845155 -2.842171e-14 6.850266e-10 1.436723e-08
7729
10 -152.0341845155 0.000000e+00 8.101309e-11 3.380238e-09
7730
11 -152.0341845155 -2.842171e-14 4.706456e-11 1.154754e-09
7731
12 -152.0341845155 8.526513e-14 1.629022e-11 5.401103e-10
7732
13 -152.0341845155 -1.989520e-13 6.028471e-12 1.561734e-10
7733
14 -152.0341845155 2.557954e-13 9.034633e-13 2.480614e-11
7735
Correcting phases of orbitals.
7737
Orbital energies (a.u.):
7739
Doubly occupied orbitals
7740
1A -20.585695 2A -20.506048 3A -1.389384
7741
4A -1.310999 5A -0.767108 6A -0.699926
7742
7A -0.594075 8A -0.538224 9A -0.506731
7747
11A 0.196842 12A 0.282175 13A 0.291866
7748
14A 0.459114 15A 0.819022 16A 0.843882
7749
17A 0.907821 18A 0.972694 19A 0.987216
7750
20A 1.033850 21A 1.171658 22A 1.234038
7751
23A 1.237219 24A 1.367021 25A 1.601861
7752
26A 1.941204 27A 43.307547 28A 43.448299
7755
* SCF total energy = -152.034184515459
7756
kinetic energy = 152.132849848408
7757
nuc. attr. energy = -435.626346416192
7758
elec. rep. energy = 131.459312052325
7759
potential energy = -304.167034363867
7760
virial theorem = 2.000648968081
7761
wavefunction norm = 1.000000000000
7762
******************************************************************************
7763
tstop called on augustus.chemistry.gatech.edu
7764
Wed Mar 12 18:06:21 2008
7766
user time = 0.04 seconds = 0.00 minutes
7767
system time = 0.00 seconds = 0.00 minutes
7768
total time = 0 seconds = 0.00 minutes
7769
******************************************************************************
7770
tstart called on augustus.chemistry.gatech.edu
7771
Wed Mar 12 18:06:22 2008
7773
--------------------------------------------
7774
CINTS: An integrals program written in C
7775
Justin T. Fermann and Edward F. Valeev
7776
--------------------------------------------
7781
Integral tolerance = 1e-15
7782
Max. memory to use = 62500000 double words
7783
Number of threads = 1
7784
LIBINT's real type length = 64 bit
7786
-CALCULATION CONSTANTS:
7789
Number of atomic orbitals = 28
7790
Number of symmetry orbitals = 28
7791
Maximum AM in the basis = 1
7793
-SYMMETRY INFORMATION;
7794
Computational point group = C1
7795
Number of irreps = 1
7796
Rotational invariance condition satisfied.
7797
|X cross Grad| = 0.000000000014 (it is the accuracy of the computed forces)
7801
-SCF forces in the reference frame (a.u.):
7803
------ ----------------- ----------------- -----------------
7804
1 -0.000000320536 -0.000000152597 0.000002368133
7805
2 0.000000267704 0.000002699522 -0.000034178158
7806
3 0.000000048303 -0.000002561245 0.000060288563
7807
4 0.000000175533 0.000000515704 -0.000040164595
7808
5 -0.000000838382 0.000011153316 0.000006244725
7809
6 0.000000667378 -0.000011654701 0.000005441332
7811
******************************************************************************
7812
tstop called on augustus.chemistry.gatech.edu
7813
Wed Mar 12 18:06:22 2008
7815
user time = 0.70 seconds = 0.01 minutes
7816
system time = 0.00 seconds = 0.00 minutes
7817
total time = 0 seconds = 0.00 minutes
7819
******* OPTKING: --grad_save
7821
Cartesian geometry and possibly gradient in a.u. with masses
7822
1.0 1.00782503 1.5263554718 3.4941700813 -0.0000000000
7823
8.0 15.99491462 -0.1126188408 2.7614752163 -0.0002471771
7824
1.0 1.00782503 -0.0693647039 0.9497415707 0.0040584774
7825
8.0 15.99491462 0.0561815150 -2.5962349878 0.0001025035
7826
1.0 1.00782503 -0.2803954982 -3.5348584689 1.4963072494
7827
1.0 1.00782503 -0.2808939529 -3.5315355203 -1.4980696526
7828
-0.0000003205 -0.0000001526 0.0000023681
7829
0.0000002677 0.0000026995 -0.0000341782
7830
0.0000000483 -0.0000025612 0.0000602886
7831
0.0000001755 0.0000005157 -0.0000401646
7832
-0.0000008384 0.0000111533 0.0000062447
7833
0.0000006674 -0.0000116547 0.0000054413
7835
Simple Internal Coordinates and Values
7837
(1 1 2) (0.95002846)
7838
(2 2 3) (0.95900413)
7839
(3 4 5) (0.95147876)
7840
(4 4 6) (0.95147876)
7842
(5 1 2 3) (112.71904692)
7843
(6 5 4 6) (112.75033008)
7844
Saving gradient and energy.
7845
Deleting CC binary files
7847
******** OPTKING execution completed ********
7850
******* OPTKING: --disp_load
7851
Reading symmetry information from root area of checkpoint.
7853
Setting chkpt prefix to irrep App.
7855
** Geometry for displacement 19 sent to chkpt. **
7859
1 1.5263555 3.4941701 -0.0000000
7860
2 -0.1126188 2.7614752 0.0000000
7861
3 -0.0693647 0.9497416 -0.0027413
7862
4 0.0561815 -2.5962350 0.0003200
7863
5 -0.2802668 -3.5357118 1.4960197
7864
6 -0.2810226 -3.5306822 -1.4983572
7866
******** OPTKING execution completed ********
7868
******************************************************************************
7869
tstart called on augustus.chemistry.gatech.edu
7870
Wed Mar 12 18:06:23 2008
7873
-Geometry before Center-of-Mass shift (a.u.):
7875
------------ ----------------- ----------------- -----------------
7876
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7877
OXYGEN -0.112618840826 2.761475216261 0.000000000000
7878
HYDROGEN -0.069364703895 0.949741570697 -0.002741263237
7879
OXYGEN 0.056181514971 -2.596234987827 0.000320011398
7880
HYDROGEN -0.280266849467 -3.535711794805 1.496019676063
7881
HYDROGEN -0.281022601603 -3.530682194320 -1.498357225937
7884
-Rotational constants (cm-1) :
7885
A = 8.26557 B = 0.22220 C = 0.22077
7886
It is an asymmetric top.
7888
-Geometry after Center-of-Mass shift and reorientation (a.u.):
7890
------------ ----------------- ----------------- -----------------
7891
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7892
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
7893
HYDROGEN -0.069364703895 0.949741570697 -0.002741263237
7894
OXYGEN 0.056181514971 -2.596234987827 0.000320011398
7895
HYDROGEN -0.280266849467 -3.535711794805 1.496019676063
7896
HYDROGEN -0.281022601603 -3.530682194320 -1.498357225937
7899
-SYMMETRY INFORMATION:
7900
Computational point group is C1
7901
Number of irr. rep. = 1
7903
Number of unique atoms = 6
7908
-Basis set on unique center 1:
7909
( (S ( 19.24060000 0.03282800)
7910
( 2.89920000 0.23120800)
7911
( 0.65340000 0.81723800) )
7912
(S ( 0.17760000 1.00000000) )
7915
-Basis set on unique center 2:
7916
( (S ( 7816.54000000 0.00203100)
7917
( 1175.82000000 0.01543600)
7918
( 273.18800000 0.07377100)
7919
( 81.16960000 0.24760600)
7920
( 27.18360000 0.61183200)
7921
( 3.41360000 0.24120500) )
7922
(S ( 9.53220000 1.00000000) )
7923
(S ( 0.93980000 1.00000000) )
7924
(S ( 0.28460000 1.00000000) )
7925
(P ( 35.18320000 0.01958000)
7926
( 7.90400000 0.12418900)
7927
( 2.30510000 0.39472700)
7928
( 0.71710000 0.62737500) )
7929
(P ( 0.21370000 1.00000000) )
7932
-Basis set on unique center 3:
7933
( (S ( 19.24060000 0.03282800)
7934
( 2.89920000 0.23120800)
7935
( 0.65340000 0.81723800) )
7936
(S ( 0.17760000 1.00000000) )
7939
-Basis set on unique center 4:
7940
( (S ( 7816.54000000 0.00203100)
7941
( 1175.82000000 0.01543600)
7942
( 273.18800000 0.07377100)
7943
( 81.16960000 0.24760600)
7944
( 27.18360000 0.61183200)
7945
( 3.41360000 0.24120500) )
7946
(S ( 9.53220000 1.00000000) )
7947
(S ( 0.93980000 1.00000000) )
7948
(S ( 0.28460000 1.00000000) )
7949
(P ( 35.18320000 0.01958000)
7950
( 7.90400000 0.12418900)
7951
( 2.30510000 0.39472700)
7952
( 0.71710000 0.62737500) )
7953
(P ( 0.21370000 1.00000000) )
7956
-Basis set on unique center 5:
7957
( (S ( 19.24060000 0.03282800)
7958
( 2.89920000 0.23120800)
7959
( 0.65340000 0.81723800) )
7960
(S ( 0.17760000 1.00000000) )
7963
-Basis set on unique center 6:
7964
( (S ( 19.24060000 0.03282800)
7965
( 2.89920000 0.23120800)
7966
( 0.65340000 0.81723800) )
7967
(S ( 0.17760000 1.00000000) )
7971
-BASIS SET INFORMATION:
7972
Total number of shells = 20
7973
Number of primitives = 44
7982
-Unique atoms in the canonical coordinate system (a.u.):
7984
------------ ----------------- ----------------- -----------------
7985
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7986
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
7987
HYDROGEN -0.069364703895 0.949741570697 -0.002741263237
7988
OXYGEN 0.056181514971 -2.596234987827 0.000320011398
7989
HYDROGEN -0.280266849467 -3.535711794805 1.496019676063
7990
HYDROGEN -0.281022601603 -3.530682194320 -1.498357225937
7993
-Geometry in the canonical coordinate system (a.u.):
7995
------------ ----------------- ----------------- -----------------
7996
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
7997
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
7998
HYDROGEN -0.069364703895 0.949741570697 -0.002741263237
7999
OXYGEN 0.056181514971 -2.596234987827 0.000320011398
8000
HYDROGEN -0.280266849467 -3.535711794805 1.496019676063
8001
HYDROGEN -0.281022601603 -3.530682194320 -1.498357225937
8004
-Geometry in the canonical coordinate system (Angstrom):
8006
------------ ----------------- ----------------- -----------------
8007
HYDROGEN 0.807712589589 1.849035311161 -0.000000000000
8008
OXYGEN -0.059595328374 1.461309858123 -0.000000000000
8009
HYDROGEN -0.036706223185 0.502581631642 -0.001450614139
8010
OXYGEN 0.029729979537 -1.373868488616 0.000169342751
8011
HYDROGEN -0.148310840387 -1.871018240832 0.791659576629
8012
HYDROGEN -0.148710767223 -1.868356690683 -0.792896554841
8015
-Geometry in the reference coordinate system (a.u.):
8017
------------ ----------------- ----------------- -----------------
8018
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8019
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
8020
HYDROGEN -0.069364703895 0.949741570697 -0.002741263237
8021
OXYGEN 0.056181514971 -2.596234987827 0.000320011398
8022
HYDROGEN -0.280266849467 -3.535711794805 1.496019676063
8023
HYDROGEN -0.281022601603 -3.530682194320 -1.498357225937
8026
--------------------------------------------------------------------------
8028
Nuclear Repulsion Energy (a.u.) = 37.071716454625
8030
-The Interatomic Distances in angstroms:
8035
2 0.9500284 0.0000000
8036
3 1.5893341 0.9590025 0.0000000
8037
4 3.3154737 2.8365851 1.8776265 0.0000000
8038
5 3.9216711 3.4262233 2.5050860 0.9514795 0.0000000
8039
6 3.9194941 3.4239313 2.5020552 0.9514795 1.5845584 0.0000000
8041
Note: To print *all* bond angles, out-of-plane
8042
angles, and torsion angles set print = 3
8045
******************************************************************************
8046
tstop called on augustus.chemistry.gatech.edu
8047
Wed Mar 12 18:06:23 2008
8049
user time = 0.04 seconds = 0.00 minutes
8050
system time = 0.00 seconds = 0.00 minutes
8051
total time = 0 seconds = 0.00 minutes
8052
******************************************************************************
8053
tstart called on augustus.chemistry.gatech.edu
8054
Wed Mar 12 18:06:23 2008
8056
--------------------------------------------
8057
CINTS: An integrals program written in C
8058
Justin T. Fermann and Edward F. Valeev
8059
--------------------------------------------
8064
Integral tolerance = 1e-15
8065
Max. memory to use = 62500000 double words
8066
Number of threads = 1
8067
LIBINT's real type length = 64 bit
8069
-CALCULATION CONSTANTS:
8072
Number of atomic orbitals = 28
8073
Number of symmetry orbitals = 28
8074
Maximum AM in the basis = 1
8076
-SYMMETRY INFORMATION;
8077
Computational point group = C1
8078
Number of irreps = 1
8080
Wrote 76055 two-electron integrals to IWL file 33
8082
******************************************************************************
8083
tstop called on augustus.chemistry.gatech.edu
8084
Wed Mar 12 18:06:23 2008
8086
user time = 0.16 seconds = 0.00 minutes
8087
system time = 0.01 seconds = 0.00 minutes
8088
total time = 0 seconds = 0.00 minutes
8089
******************************************************************************
8090
tstart called on augustus.chemistry.gatech.edu
8091
Wed Mar 12 18:06:23 2008
8094
------------------------------------------
8096
CSCF3.0: An SCF program written in C
8098
Written by too many people to mention here
8100
------------------------------------------
8112
nuclear repulsion energy 37.0717164546246
8114
using old vector from file30 as initial guess
8115
energy from old vector: -152.03418452
8117
level shift = 0.100000
8119
level shifting will stop after 10 cycles
8120
diis scale factor = 1.000000
8121
iterations before extrapolation = 0
8122
6 error matrices will be kept
8124
keeping integrals in 1322016 bytes of core
8126
The lowest eigenvalue of the overlap matrix was 3.059514e-02
8129
Reading Occupations from checkpoint file.
8135
reading integrals in the IWL format from files 33,35,36,37
8136
wrote 79372 integrals to file92
8138
iter total energy delta E delta P diiser
8139
1 -152.0341826559 1.891059e+02 0.000000e+00 0.000000e+00
8140
2 -152.0341842253 1.569429e-06 8.728988e-06 6.034794e-04
8141
3 -152.0341844124 1.870241e-07 4.356859e-06 1.649219e-04
8142
4 -152.0341844207 8.290414e-09 1.260302e-06 3.563081e-05
8143
5 -152.0341844208 1.095088e-10 1.115295e-07 2.333799e-06
8144
6 -152.0341844208 2.103206e-12 1.675724e-08 3.732730e-07
8145
7 -152.0341844208 1.421085e-13 5.472258e-09 1.502267e-07
8146
8 -152.0341844208 2.842171e-14 1.099168e-09 2.829715e-08
8147
9 -152.0341844208 0.000000e+00 3.596466e-10 9.903603e-09
8148
10 -152.0341844208 5.684342e-14 7.437144e-11 2.854780e-09
8149
11 -152.0341844208 5.684342e-14 5.192623e-11 1.269462e-09
8150
12 -152.0341844208 -2.842171e-14 1.410194e-11 3.263017e-10
8151
13 -152.0341844208 0.000000e+00 2.703747e-12 8.338406e-11
8152
14 -152.0341844208 -5.684342e-14 5.215757e-13 1.420450e-11
8154
Correcting phases of orbitals.
8156
Orbital energies (a.u.):
8158
Doubly occupied orbitals
8159
1A -20.585695 2A -20.506048 3A -1.389384
8160
4A -1.310999 5A -0.767108 6A -0.699927
8161
7A -0.594075 8A -0.538224 9A -0.506732
8166
11A 0.196842 12A 0.282175 13A 0.291866
8167
14A 0.459115 15A 0.819022 16A 0.843883
8168
17A 0.907821 18A 0.972695 19A 0.987215
8169
20A 1.033852 21A 1.171658 22A 1.234033
8170
23A 1.237224 24A 1.367023 25A 1.601861
8171
26A 1.941209 27A 43.307547 28A 43.448300
8174
* SCF total energy = -152.034184420769
8175
kinetic energy = 152.132850130194
8176
nuc. attr. energy = -435.626348820593
8177
elec. rep. energy = 131.459314269631
8178
potential energy = -304.167034550962
8179
virial theorem = 2.000648970558
8180
wavefunction norm = 1.000000000000
8181
******************************************************************************
8182
tstop called on augustus.chemistry.gatech.edu
8183
Wed Mar 12 18:06:23 2008
8185
user time = 0.03 seconds = 0.00 minutes
8186
system time = 0.00 seconds = 0.00 minutes
8187
total time = 0 seconds = 0.00 minutes
8188
******************************************************************************
8189
tstart called on augustus.chemistry.gatech.edu
8190
Wed Mar 12 18:06:23 2008
8192
--------------------------------------------
8193
CINTS: An integrals program written in C
8194
Justin T. Fermann and Edward F. Valeev
8195
--------------------------------------------
8200
Integral tolerance = 1e-15
8201
Max. memory to use = 62500000 double words
8202
Number of threads = 1
8203
LIBINT's real type length = 64 bit
8205
-CALCULATION CONSTANTS:
8208
Number of atomic orbitals = 28
8209
Number of symmetry orbitals = 28
8210
Maximum AM in the basis = 1
8212
-SYMMETRY INFORMATION;
8213
Computational point group = C1
8214
Number of irreps = 1
8215
Rotational invariance condition satisfied.
8216
|X cross Grad| = 0.000000000011 (it is the accuracy of the computed forces)
8220
-SCF forces in the reference frame (a.u.):
8222
------ ----------------- ----------------- -----------------
8223
1 -0.000000285285 -0.000000073097 -0.000005868197
8224
2 0.000000323442 0.000000955684 0.000045628408
8225
3 -0.000000049402 -0.000001002607 -0.000083680839
8226
4 0.000000425877 0.000001215823 0.000062038269
8227
5 -0.000000114142 -0.000024272540 -0.000007977965
8228
6 -0.000000300490 0.000023176736 -0.000010139676
8230
******************************************************************************
8231
tstop called on augustus.chemistry.gatech.edu
8232
Wed Mar 12 18:06:24 2008
8234
user time = 0.69 seconds = 0.01 minutes
8235
system time = 0.00 seconds = 0.00 minutes
8236
total time = 1 seconds = 0.02 minutes
8238
******* OPTKING: --grad_save
8240
Cartesian geometry and possibly gradient in a.u. with masses
8241
1.0 1.00782503 1.5263554718 3.4941700813 -0.0000000000
8242
8.0 15.99491462 -0.1126188408 2.7614752163 -0.0000000000
8243
1.0 1.00782503 -0.0693647039 0.9497415707 -0.0027412632
8244
8.0 15.99491462 0.0561815150 -2.5962349878 0.0003200114
8245
1.0 1.00782503 -0.2802668495 -3.5357117948 1.4960196761
8246
1.0 1.00782503 -0.2810226016 -3.5306821943 -1.4983572259
8247
-0.0000002853 -0.0000000731 -0.0000058682
8248
0.0000003234 0.0000009557 0.0000456284
8249
-0.0000000494 -0.0000010026 -0.0000836808
8250
0.0000004259 0.0000012158 0.0000620383
8251
-0.0000001141 -0.0000242725 -0.0000079780
8252
-0.0000003005 0.0000231767 -0.0000101397
8254
Simple Internal Coordinates and Values
8256
(1 1 2) (0.95002845)
8257
(2 2 3) (0.95900252)
8258
(3 4 5) (0.95147948)
8259
(4 4 6) (0.95147948)
8261
(5 1 2 3) (112.71910773)
8262
(6 5 4 6) (112.75033975)
8263
Saving gradient and energy.
8264
Deleting CC binary files
8266
******** OPTKING execution completed ********
8269
******* OPTKING: --disp_load
8270
Reading symmetry information from root area of checkpoint.
8272
Setting chkpt prefix to irrep App.
8274
** Geometry for displacement 20 sent to chkpt. **
8278
1 1.5263555 3.4941701 -0.0000000
8279
2 -0.1126188 2.7614752 0.0000000
8280
3 -0.0693647 0.9497416 0.0000000
8281
4 0.0561815 -2.5962350 -0.0003544
8282
5 -0.2812774 -3.5349569 1.5000007
8283
6 -0.2800121 -3.5314371 -1.4943762
8285
******** OPTKING execution completed ********
8287
******************************************************************************
8288
tstart called on augustus.chemistry.gatech.edu
8289
Wed Mar 12 18:06:24 2008
8292
-Geometry before Center-of-Mass shift (a.u.):
8294
------------ ----------------- ----------------- -----------------
8295
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8296
OXYGEN -0.112618840826 2.761475216261 0.000000000000
8297
HYDROGEN -0.069364703895 0.949741570697 0.000000000000
8298
OXYGEN 0.056181514971 -2.596234987827 -0.000354392579
8299
HYDROGEN -0.281277400804 -3.534956930750 1.500000684704
8300
HYDROGEN -0.280012050266 -3.531437058374 -1.494376217296
8303
-Rotational constants (cm-1) :
8304
A = 8.26556 B = 0.22220 C = 0.22077
8305
It is an asymmetric top.
8307
-Geometry after Center-of-Mass shift and reorientation (a.u.):
8309
------------ ----------------- ----------------- -----------------
8310
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8311
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
8312
HYDROGEN -0.069364703895 0.949741570697 -0.000000000000
8313
OXYGEN 0.056181514971 -2.596234987827 -0.000354392579
8314
HYDROGEN -0.281277400804 -3.534956930750 1.500000684704
8315
HYDROGEN -0.280012050266 -3.531437058374 -1.494376217296
8318
-SYMMETRY INFORMATION:
8319
Computational point group is C1
8320
Number of irr. rep. = 1
8322
Number of unique atoms = 6
8327
-Basis set on unique center 1:
8328
( (S ( 19.24060000 0.03282800)
8329
( 2.89920000 0.23120800)
8330
( 0.65340000 0.81723800) )
8331
(S ( 0.17760000 1.00000000) )
8334
-Basis set on unique center 2:
8335
( (S ( 7816.54000000 0.00203100)
8336
( 1175.82000000 0.01543600)
8337
( 273.18800000 0.07377100)
8338
( 81.16960000 0.24760600)
8339
( 27.18360000 0.61183200)
8340
( 3.41360000 0.24120500) )
8341
(S ( 9.53220000 1.00000000) )
8342
(S ( 0.93980000 1.00000000) )
8343
(S ( 0.28460000 1.00000000) )
8344
(P ( 35.18320000 0.01958000)
8345
( 7.90400000 0.12418900)
8346
( 2.30510000 0.39472700)
8347
( 0.71710000 0.62737500) )
8348
(P ( 0.21370000 1.00000000) )
8351
-Basis set on unique center 3:
8352
( (S ( 19.24060000 0.03282800)
8353
( 2.89920000 0.23120800)
8354
( 0.65340000 0.81723800) )
8355
(S ( 0.17760000 1.00000000) )
8358
-Basis set on unique center 4:
8359
( (S ( 7816.54000000 0.00203100)
8360
( 1175.82000000 0.01543600)
8361
( 273.18800000 0.07377100)
8362
( 81.16960000 0.24760600)
8363
( 27.18360000 0.61183200)
8364
( 3.41360000 0.24120500) )
8365
(S ( 9.53220000 1.00000000) )
8366
(S ( 0.93980000 1.00000000) )
8367
(S ( 0.28460000 1.00000000) )
8368
(P ( 35.18320000 0.01958000)
8369
( 7.90400000 0.12418900)
8370
( 2.30510000 0.39472700)
8371
( 0.71710000 0.62737500) )
8372
(P ( 0.21370000 1.00000000) )
8375
-Basis set on unique center 5:
8376
( (S ( 19.24060000 0.03282800)
8377
( 2.89920000 0.23120800)
8378
( 0.65340000 0.81723800) )
8379
(S ( 0.17760000 1.00000000) )
8382
-Basis set on unique center 6:
8383
( (S ( 19.24060000 0.03282800)
8384
( 2.89920000 0.23120800)
8385
( 0.65340000 0.81723800) )
8386
(S ( 0.17760000 1.00000000) )
8390
-BASIS SET INFORMATION:
8391
Total number of shells = 20
8392
Number of primitives = 44
8401
-Unique atoms in the canonical coordinate system (a.u.):
8403
------------ ----------------- ----------------- -----------------
8404
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8405
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
8406
HYDROGEN -0.069364703895 0.949741570697 -0.000000000000
8407
OXYGEN 0.056181514971 -2.596234987827 -0.000354392579
8408
HYDROGEN -0.281277400804 -3.534956930750 1.500000684704
8409
HYDROGEN -0.280012050266 -3.531437058374 -1.494376217296
8412
-Geometry in the canonical coordinate system (a.u.):
8414
------------ ----------------- ----------------- -----------------
8415
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8416
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
8417
HYDROGEN -0.069364703895 0.949741570697 -0.000000000000
8418
OXYGEN 0.056181514971 -2.596234987827 -0.000354392579
8419
HYDROGEN -0.281277400804 -3.534956930750 1.500000684704
8420
HYDROGEN -0.280012050266 -3.531437058374 -1.494376217296
8423
-Geometry in the canonical coordinate system (Angstrom):
8425
------------ ----------------- ----------------- -----------------
8426
HYDROGEN 0.807712589589 1.849035311161 -0.000000000000
8427
OXYGEN -0.059595328374 1.461309858123 -0.000000000000
8428
HYDROGEN -0.036706223185 0.502581631642 -0.000000000000
8429
OXYGEN 0.029729979537 -1.373868488616 -0.000187536490
8430
HYDROGEN -0.148845601163 -1.870618783948 0.793766235830
8431
HYDROGEN -0.148176006446 -1.868756147567 -0.790789895640
8434
-Geometry in the reference coordinate system (a.u.):
8436
------------ ----------------- ----------------- -----------------
8437
HYDROGEN 1.526355471849 3.494170081301 -0.000000000000
8438
OXYGEN -0.112618840826 2.761475216261 -0.000000000000
8439
HYDROGEN -0.069364703895 0.949741570697 -0.000000000000
8440
OXYGEN 0.056181514971 -2.596234987827 -0.000354392579
8441
HYDROGEN -0.281277400804 -3.534956930750 1.500000684704
8442
HYDROGEN -0.280012050266 -3.531437058374 -1.494376217296
8445
--------------------------------------------------------------------------
8447
Nuclear Repulsion Energy (a.u.) = 37.071771623433
8449
-The Interatomic Distances in angstroms:
8454
2 0.9500284 0.0000000
8455
3 1.5893334 0.9590014 0.0000000
8456
4 3.3154737 2.8365851 1.8776259 0.0000000
8457
5 3.9218484 3.4263361 2.5049392 0.9534216 0.0000000
8458
6 3.9193169 3.4238187 2.5022024 0.9495348 1.5845574 0.0000000
8460
Note: To print *all* bond angles, out-of-plane
8461
angles, and torsion angles set print = 3
8464
******************************************************************************
8465
tstop called on augustus.chemistry.gatech.edu
8466
Wed Mar 12 18:06:25 2008
8468
user time = 0.03 seconds = 0.00 minutes
8469
system time = 0.01 seconds = 0.00 minutes
8470
total time = 1 seconds = 0.02 minutes
8471
******************************************************************************
8472
tstart called on augustus.chemistry.gatech.edu
8473
Wed Mar 12 18:06:25 2008
8475
--------------------------------------------
8476
CINTS: An integrals program written in C
8477
Justin T. Fermann and Edward F. Valeev
8478
--------------------------------------------
8483
Integral tolerance = 1e-15
8484
Max. memory to use = 62500000 double words
8485
Number of threads = 1
8486
LIBINT's real type length = 64 bit
8488
-CALCULATION CONSTANTS:
8491
Number of atomic orbitals = 28
8492
Number of symmetry orbitals = 28
8493
Maximum AM in the basis = 1
8495
-SYMMETRY INFORMATION;
8496
Computational point group = C1
8497
Number of irreps = 1
8499
Wrote 75247 two-electron integrals to IWL file 33
8501
******************************************************************************
8502
tstop called on augustus.chemistry.gatech.edu
8503
Wed Mar 12 18:06:25 2008
8505
user time = 0.17 seconds = 0.00 minutes
8506
system time = 0.01 seconds = 0.00 minutes
8507
total time = 0 seconds = 0.00 minutes
8508
******************************************************************************
8509
tstart called on augustus.chemistry.gatech.edu
8510
Wed Mar 12 18:06:25 2008
8513
------------------------------------------
8515
CSCF3.0: An SCF program written in C
8517
Written by too many people to mention here
8519
------------------------------------------
8531
nuclear repulsion energy 37.0717716234329
8533
using old vector from file30 as initial guess
8534
energy from old vector: -152.03418442
8536
level shift = 0.100000
8538
level shifting will stop after 10 cycles
8539
diis scale factor = 1.000000
8540
iterations before extrapolation = 0
8541
6 error matrices will be kept
8543
keeping integrals in 1322016 bytes of core
8545
The lowest eigenvalue of the overlap matrix was 3.059505e-02
8548
Reading Occupations from checkpoint file.
8554
reading integrals in the IWL format from files 33,35,36,37
8555
wrote 78595 integrals to file92
8557
iter total energy delta E delta P diiser
8558
1 -152.0341727016 1.891059e+02 0.000000e+00 0.000000e+00
8559
2 -152.0341759989 3.297245e-06 1.159575e-05 6.969261e-04
8560
3 -152.0341762584 2.595711e-07 3.331131e-06 1.756500e-04
8561
4 -152.0341762749 1.646424e-08 1.064411e-06 4.687126e-05
8562
5 -152.0341762754 4.810090e-10 2.255161e-07 4.575672e-06
8563
6 -152.0341762754 1.625722e-11 3.046360e-08 8.946892e-07
8564
7 -152.0341762754 3.325340e-12 1.583384e-08 4.151862e-07
8565
8 -152.0341762754 3.694822e-13 4.304763e-09 1.085606e-07
8566
9 -152.0341762754 -8.526513e-14 6.860638e-10 2.269038e-08
8567
10 -152.0341762754 5.684342e-14 2.157794e-10 7.237810e-09
8568
11 -152.0341762754 -2.842171e-14 1.265178e-10 2.671038e-09
8569
12 -152.0341762754 -2.273737e-13 1.844662e-11 5.479866e-10
8570
13 -152.0341762754 1.136868e-13 6.016001e-12 1.913201e-10
8571
14 -152.0341762754 0.000000e+00 1.019324e-12 3.975649e-11
8572
15 -152.0341762754 2.842171e-14 5.476599e-13 1.654802e-11
8574
Correcting phases of orbitals.
8576
Orbital energies (a.u.):
8578
Doubly occupied orbitals
8579
1A -20.585695 2A -20.506048 3A -1.389388
8580
4A -1.310999 5A -0.767109 6A -0.699927
8581
7A -0.594075 8A -0.538224 9A -0.506732
8586
11A 0.196838 12A 0.282172 13A 0.291872
8587
14A 0.459116 15A 0.819021 16A 0.843883
8588
17A 0.907819 18A 0.972696 19A 0.987214
8589
20A 1.033852 21A 1.171581 22A 1.234115
8590
23A 1.237235 24A 1.367026 25A 1.601865
8591
26A 1.941210 27A 43.307550 28A 43.448301
8594
* SCF total energy = -152.034176275399
8595
kinetic energy = 152.132879027802
8596
nuc. attr. energy = -435.626459831489
8597
elec. rep. energy = 131.459404528289
8598
potential energy = -304.167055303200
8599
virial theorem = 2.000649214241
8600
wavefunction norm = 1.000000000000
8601
******************************************************************************
8602
tstop called on augustus.chemistry.gatech.edu
8603
Wed Mar 12 18:06:25 2008
8605
user time = 0.04 seconds = 0.00 minutes
8606
system time = 0.00 seconds = 0.00 minutes
8607
total time = 0 seconds = 0.00 minutes
8608
******************************************************************************
8609
tstart called on augustus.chemistry.gatech.edu
8610
Wed Mar 12 18:06:25 2008
8612
--------------------------------------------
8613
CINTS: An integrals program written in C
8614
Justin T. Fermann and Edward F. Valeev
8615
--------------------------------------------
8620
Integral tolerance = 1e-15
8621
Max. memory to use = 62500000 double words
8622
Number of threads = 1
8623
LIBINT's real type length = 64 bit
8625
-CALCULATION CONSTANTS:
8628
Number of atomic orbitals = 28
8629
Number of symmetry orbitals = 28
8630
Maximum AM in the basis = 1
8632
-SYMMETRY INFORMATION;
8633
Computational point group = C1
8634
Number of irreps = 1
8635
Rotational invariance condition satisfied.
8636
|X cross Grad| = 0.000000000007 (it is the accuracy of the computed forces)
8640
-SCF forces in the reference frame (a.u.):
8642
------ ----------------- ----------------- -----------------
8643
1 -0.000000235502 -0.000000063176 0.000000502878
8644
2 0.000000288466 -0.000000209903 -0.000001777140
8645
3 -0.000000061928 0.000000301475 0.000000117788
8646
4 -0.000005891831 -0.000016492843 -0.003779606598
8647
5 -0.000421992315 -0.001176815902 0.001877946547
8648
6 0.000427893109 0.001193280347 0.001902816525
8650
******************************************************************************
8651
tstop called on augustus.chemistry.gatech.edu
8652
Wed Mar 12 18:06:26 2008
8654
user time = 0.69 seconds = 0.01 minutes
8655
system time = 0.00 seconds = 0.00 minutes
8656
total time = 1 seconds = 0.02 minutes
8658
******* OPTKING: --grad_save
8660
Cartesian geometry and possibly gradient in a.u. with masses
8661
1.0 1.00782503 1.5263554718 3.4941700813 -0.0000000000
8662
8.0 15.99491462 -0.1126188408 2.7614752163 -0.0000000000
8663
1.0 1.00782503 -0.0693647039 0.9497415707 -0.0000000000
8664
8.0 15.99491462 0.0561815150 -2.5962349878 -0.0003543926
8665
1.0 1.00782503 -0.2812774008 -3.5349569308 1.5000006847
8666
1.0 1.00782503 -0.2800120503 -3.5314370584 -1.4943762173
8667
-0.0000002355 -0.0000000632 0.0000005029
8668
0.0000002885 -0.0000002099 -0.0000017771
8669
-0.0000000619 0.0000003015 0.0000001178
8670
-0.0000058918 -0.0000164928 -0.0037796066
8671
-0.0004219923 -0.0011768159 0.0018779465
8672
0.0004278931 0.0011932803 0.0019028165
8674
Simple Internal Coordinates and Values
8676
(1 1 2) (0.95002845)
8677
(2 2 3) (0.95900142)
8678
(3 4 5) (0.95342157)
8679
(4 4 6) (0.94953485)
8681
(5 1 2 3) (112.71913518)
8682
(6 5 4 6) (112.75029705)
8683
Saving gradient and energy.
8684
Deleting CC binary files
8685
Last displacement done, resetting checkpoint prefix.
8687
******** OPTKING execution completed ********
8690
******* OPTKING: --freq_grad_cart
8692
Cartesian geometry in a.u. with masses
8693
1.0 1.00782503 1.5263554718 3.4941700813 0.0000000000
8694
8.0 15.99491462 -0.1126188408 2.7614752163 0.0000000000
8695
1.0 1.00782503 -0.0693647039 0.9497415707 0.0000000000
8696
8.0 15.99491462 0.0561815150 -2.5962349878 0.0000000000
8697
1.0 1.00782503 -0.2806447255 -3.5331969946 1.4971884510
8698
1.0 1.00782503 -0.2806447255 -3.5331969946 -1.4971884510
8700
Simple Internal Coordinates and Values
8702
(1 1 2) (0.95002845)
8703
(2 2 3) (0.95900142)
8704
(3 4 5) (0.95147820)
8705
(4 4 6) (0.95147820)
8707
(5 1 2 3) (112.71913518)
8708
(6 5 4 6) (112.75032260)
8710
** Calculating frequencies from gradients. **
8712
total nsalc: 12, total ndisp: 20
8713
nsalc per irrep: 8 4
8714
ndisp per irrep: 16 4
8716
Operation that takes plus displacement 17 to minus is SGH.
8717
Operation that takes plus displacement 18 to minus is SGH.
8718
Operation that takes plus displacement 19 to minus is SGH.
8719
Operation that takes plus displacement 20 to minus is SGH.
8721
** Using 3-point formula.
8722
Force constants for irrep Ap in symmetry-adapted cartesian coordinates
8726
1 0.5385929 0.2243761 -0.0191984 -0.0480175 -0.0005864 0.0139062 -0.0000101 -0.0000910
8727
2 0.2243570 0.1544367 0.0481788 -0.0198180 -0.0194939 -0.0092652 0.0003076 -0.0000339
8728
3 -0.0191977 0.0481784 0.0615547 -0.0035052 -0.0241923 0.0009644 -0.0002694 -0.0001734
8729
4 -0.0480145 -0.0198186 -0.0035058 0.0699043 0.0115956 -0.1844044 0.0000040 -0.0005756
8730
5 -0.0005864 -0.0194940 -0.0241916 0.0115954 0.0148628 -0.0287160 0.0014519 -0.0001859
8731
6 0.0139061 -0.0092649 0.0009663 -0.1844123 -0.0287181 0.5293915 -0.0011949 0.0017187
8732
7 -0.0000101 0.0003076 -0.0002694 0.0000040 0.0014519 -0.0011949 0.2515878 0.2240626
8733
8 -0.0000910 -0.0000339 -0.0001734 -0.0005756 -0.0001859 0.0017187 0.2240682 0.4793900
8735
Normal coordinates for irrep Ap
8739
1 0.0701416 -0.1647012 0.2537582 -0.0288700 -0.2651486 0.3345522 -0.0161057 0.8042809
8740
2 0.0145834 0.3790057 -0.5675975 0.0592484 0.5555612 0.1888718 -0.0082466 0.3865973
8741
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8742
4 0.0027611 -0.0366044 -0.0570446 0.0250135 0.2381637 -0.0792616 0.0037639 -0.1936676
8743
5 0.6665433 0.1288081 0.0936058 -0.0172132 -0.1339810 0.1790565 -0.0033454 -0.1879006
8744
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8745
7 -0.1453250 0.3433715 -0.5367058 -0.0707043 -0.7314798 -0.0220141 0.0017815 -0.0323090
8746
8 0.1643218 0.0408383 0.0135316 0.0022088 -0.0120321 -0.9015750 0.0208919 0.3601920
8747
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8748
10 -0.0578149 0.2457069 0.2862201 0.0937658 0.0102312 0.0034188 0.0587209 0.0001235
8749
11 -0.6054185 -0.2970456 -0.0184545 0.2693329 -0.0324792 0.0050725 0.1647766 0.0015926
8750
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8751
13 0.1472538 -0.5058473 -0.3150217 -0.1868097 0.0035353 -0.0051974 -0.1173017 -0.0004647
8752
14 -0.2112072 0.1251909 0.1273386 -0.5329268 0.0598081 -0.0104155 -0.3278781 -0.0022869
8753
15 -0.0004191 -0.0020612 -0.0029553 -0.3678180 0.0376101 0.0146312 0.6025283 0.0057226
8754
16 0.1472538 -0.5058473 -0.3150217 -0.1868097 0.0035353 -0.0051974 -0.1173017 -0.0004647
8755
17 -0.2112072 0.1251909 0.1273386 -0.5329268 0.0598081 -0.0104155 -0.3278781 -0.0022869
8756
18 0.0004191 0.0020612 0.0029553 0.3678180 -0.0376101 -0.0146312 -0.6025283 -0.0057226
8758
0.0015691 0.0017593 0.0067623 0.1141105 0.1171514 0.5851136 0.6168633 0.6563912
8760
** Using 3-point formula.
8761
Force constants for irrep App in symmetry-adapted cartesian coordinates
8765
1 0.0011051 -0.0006069 0.0015036 -0.0001288
8766
2 -0.0006068 0.0080177 -0.0099882 0.0003164
8767
3 0.0015037 -0.0099875 0.0155926 0.0004181
8768
4 -0.0001287 0.0003168 0.0004186 0.6672309
8770
Normal coordinates for irrep App
8774
1 0.0000000 0.0000000 0.0000000 0.0000000
8775
2 0.0000000 0.0000000 0.0000000 0.0000000
8776
3 0.5972279 -0.4944717 0.0570831 0.0001496
8777
4 0.0000000 0.0000000 0.0000000 0.0000000
8778
5 0.0000000 0.0000000 0.0000000 0.0000000
8779
6 -0.2543840 -0.0008155 -0.1268112 -0.0001323
8780
7 0.0000000 0.0000000 0.0000000 0.0000000
8781
8 0.0000000 0.0000000 0.0000000 0.0000000
8782
9 0.1519558 0.3403784 0.9105523 0.0000282
8783
10 0.0000000 0.0000000 0.0000000 0.0000000
8784
11 0.0000000 0.0000000 0.0000000 0.0000000
8785
12 0.1202624 0.1768416 -0.1663333 -0.2832743
8786
13 0.3681534 -0.1953148 -0.0041909 -0.1268792
8787
14 -0.3513515 -0.4372519 0.2278309 -0.3538339
8788
15 -0.1074346 -0.2735803 0.1000980 0.5644299
8789
16 -0.3681534 0.1953148 0.0041909 0.1268792
8790
17 0.3513515 0.4372519 -0.2278309 0.3538339
8791
18 -0.1074346 -0.2735803 0.1000980 0.5644299
8793
0.0006955 0.0014160 0.0226035 0.6672314
8795
Harmonic Vibrational Frequencies in cm^(-1)
8796
--------------------------------------------
8809
----------------------------
8811
******** OPTKING execution completed ********
8814
--------------------------
8815
PSI3 Computation Completed
8816
--------------------------
8818
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:06:26 2008
8820
Total PSI3 wall time 31 seconds = 0.52 minutes
8821
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/scf-freq-first-3a/output.ref
