-
Notifications
You must be signed in to change notification settings - Fork 0
/
Formamide_TS1labeled_Structure.log
731 lines (703 loc) · 40.5 KB
/
Formamide_TS1labeled_Structure.log
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
Entering Gaussian System, Link 0=g09
Initial command:
/export/apps/g09-D.01/l1.exe "/state/partition1/brueckna-Formamide_TS1labeled_Structure-378026/Gau-22075.inp" -scrdir="/state/partition1/brueckna-Formamide_TS1labeled_Structure-378026/"
Entering Link 1 = /export/apps/g09-D.01/l1.exe PID= 22088.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: AM64L-G09RevD.01 24-Apr-2013
18-Jul-2017
******************************************
%chk=Formamide_TS1labeled_Structure.chk
%nproc=4
Will use up to 4 processors via shared memory.
%mem=32768MB
----------------------------------------------------------------------
# rhf/6-31G* gfprint gfinput scf=(direct,tight,maxcycle=300,xqc) freq=
(noraman,readisotopes)
----------------------------------------------------------------------
1/10=4,30=1,38=1,88=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,24=110,25=1,30=1,71=2,116=1,140=1/1,2,3;
4//1;
5/5=2,7=300,8=3,13=1,32=2,38=5,98=1/2,8;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,88=2/3;
99//99;
---------------------------
Formamide_TS1_Structure.log
---------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 0.30991 1.48807 0.00006
C 0.20273 0.40613 -0.00004
O 1.14593 -0.30802 -0.00002
N -1.15605 -0.03095 0.
H -1.30037 -0.62191 0.80056
H -1.3011 -0.62207 -0.80027
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.309910 1.488070 0.000060
2 6 0 0.202730 0.406130 -0.000040
3 8 0 1.145930 -0.308020 -0.000020
4 7 0 -1.156050 -0.030950 0.000000
5 1 0 -1.300370 -0.621910 0.800560
6 1 0 -1.301100 -0.622070 -0.800270
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 1.087236 0.000000
3 O 1.981128 1.183062 0.000000
4 N 2.111033 1.427348 2.318594 0.000000
5 H 2.772331 1.989255 2.593037 1.005464 0.000000
6 H 2.772827 1.989741 2.593643 1.005432 1.600830
6
6 H 0.000000
Stoichiometry CH3NO
Framework group C1[X(CH3NO)]
Deg. of freedom 12
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.309911 1.488068 0.000062
2 6 0 0.202733 0.406128 -0.000038
3 8 0 1.145934 -0.308021 -0.000018
4 7 0 -1.156046 -0.030954 0.000002
5 1 0 -1.300365 -0.621915 0.800562
6 1 0 -1.301095 -0.622075 -0.800268
---------------------------------------------------------------------
Rotational constants (GHZ): 57.7421011 10.6827739 9.6494309
Standard basis: 6-31G(d) (6D, 7F)
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.4173511460D+04 0.1834772160D-02
0.6274579110D+03 0.1399462700D-01
0.1429020930D+03 0.6858655181D-01
0.4023432930D+02 0.2322408730D+00
0.1282021290D+02 0.4690699481D+00
0.4390437010D+01 0.3604551991D+00
SP 3 1.00 0.000000000000
0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01
0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00
0.7722183966D+00 0.1145851947D+01 0.7408951398D+00
SP 1 1.00 0.000000000000
0.2120314975D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
5 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
6 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.585647326555 2.812041038954 0.000117320497
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.585647326555 2.812041038954 0.000117320497
0.1612777588D+00 0.1000000000D+01
Atom C2 Shell 3 S 6 bf 3 - 3 0.383109959250 0.767470402042 -0.000071652116
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
Atom C2 Shell 4 SP 3 bf 4 - 7 0.383109959250 0.767470402042 -0.000071652116
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
Atom C2 Shell 5 SP 1 bf 8 - 11 0.383109959250 0.767470402042 -0.000071652116
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
Atom C2 Shell 6 D 1 bf 12 - 17 0.383109959250 0.767470402042 -0.000071652116
0.8000000000D+00 0.1000000000D+01
Atom O3 Shell 7 S 6 bf 18 - 18 2.165501944556 -0.582074482339 -0.000033857593
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
Atom O3 Shell 8 SP 3 bf 19 - 22 2.165501944556 -0.582074482339 -0.000033857593
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
Atom O3 Shell 9 SP 1 bf 23 - 26 2.165501944556 -0.582074482339 -0.000033857593
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
Atom O3 Shell 10 D 1 bf 27 - 32 2.165501944556 -0.582074482339 -0.000033857593
0.8000000000D+00 0.1000000000D+01
Atom N4 Shell 11 S 6 bf 33 - 33 -2.184610709900 -0.058495466077 0.000003936929
0.4173511460D+04 0.1834772160D-02
0.6274579110D+03 0.1399462700D-01
0.1429020930D+03 0.6858655181D-01
0.4023432930D+02 0.2322408730D+00
0.1282021290D+02 0.4690699481D+00
0.4390437010D+01 0.3604551991D+00
Atom N4 Shell 12 SP 3 bf 34 - 37 -2.184610709900 -0.058495466077 0.000003936929
0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01
0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00
0.7722183966D+00 0.1145851947D+01 0.7408951398D+00
Atom N4 Shell 13 SP 1 bf 38 - 41 -2.184610709900 -0.058495466077 0.000003936929
0.2120314975D+00 0.1000000000D+01 0.1000000000D+01
Atom N4 Shell 14 D 1 bf 42 - 47 -2.184610709900 -0.058495466077 0.000003936929
0.8000000000D+00 0.1000000000D+01
Atom H5 Shell 15 S 3 bf 48 - 48 -2.457334084817 -1.175248485712 1.512843089872
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
Atom H5 Shell 16 S 1 bf 49 - 49 -2.457334084817 -1.175248485712 1.512843089872
0.1612777588D+00 0.1000000000D+01
Atom H6 Shell 17 S 3 bf 50 - 50 -2.458713584380 -1.175550844241 -1.512287195435
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
Atom H6 Shell 18 S 1 bf 51 - 51 -2.458713584380 -1.175550844241 -1.512287195435
0.1612777588D+00 0.1000000000D+01
There are 51 symmetry adapted cartesian basis functions of A symmetry.
There are 51 symmetry adapted basis functions of A symmetry.
51 basis functions, 96 primitive gaussians, 51 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 71.1714357551 Hartrees.
NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 51 RedAO= T EigKep= 5.77D-03 NBF= 51
NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=1744935.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -168.905692303 A.U. after 12 cycles
NFock= 12 Conv=0.56D-08 -V/T= 2.0020
QCSCF skips out because SCF is already converged.
Range of M.O.s used for correlation: 1 51
NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0
NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 7 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=1726048.
There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
18 vectors produced by pass 0 Test12= 2.23D-15 4.76D-09 XBig12= 4.90D+00 1.36D+00.
AX will form 18 AO Fock derivatives at one time.
18 vectors produced by pass 1 Test12= 2.23D-15 4.76D-09 XBig12= 2.81D-01 1.66D-01.
18 vectors produced by pass 2 Test12= 2.23D-15 4.76D-09 XBig12= 1.09D-02 2.83D-02.
18 vectors produced by pass 3 Test12= 2.23D-15 4.76D-09 XBig12= 1.34D-04 2.65D-03.
18 vectors produced by pass 4 Test12= 2.23D-15 4.76D-09 XBig12= 9.72D-07 3.01D-04.
18 vectors produced by pass 5 Test12= 2.23D-15 4.76D-09 XBig12= 3.47D-09 1.01D-05.
13 vectors produced by pass 6 Test12= 2.23D-15 4.76D-09 XBig12= 1.21D-11 7.41D-07.
3 vectors produced by pass 7 Test12= 2.23D-15 4.76D-09 XBig12= 5.62D-14 3.83D-08.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension 124 with 21 vectors.
Isotropic polarizability for W= 0.000000 17.77 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.57664 -15.56955 -11.36222 -1.42752 -1.20029
Alpha occ. eigenvalues -- -0.84081 -0.68715 -0.68709 -0.66695 -0.52842
Alpha occ. eigenvalues -- -0.46594 -0.43343
Alpha virt. eigenvalues -- 0.15202 0.22161 0.29167 0.30683 0.43609
Alpha virt. eigenvalues -- 0.50369 0.74843 0.76434 0.89837 0.94776
Alpha virt. eigenvalues -- 0.96457 0.99373 1.08698 1.10551 1.13371
Alpha virt. eigenvalues -- 1.18180 1.21376 1.29263 1.36212 1.46003
Alpha virt. eigenvalues -- 1.65789 1.72756 1.79862 1.97170 2.10145
Alpha virt. eigenvalues -- 2.12268 2.16689 2.31862 2.43831 2.55218
Alpha virt. eigenvalues -- 2.69973 2.76996 2.97120 3.01002 3.24977
Alpha virt. eigenvalues -- 3.34713 4.17425 4.23486 4.57416
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.557713 0.413909 -0.058499 -0.090364 0.004439 0.004434
2 C 0.413909 4.350763 0.568810 0.298885 -0.022266 -0.022240
3 O -0.058499 0.568810 8.031839 -0.102087 0.001583 0.001585
4 N -0.090364 0.298885 -0.102087 7.133783 0.314619 0.314630
5 H 0.004439 -0.022266 0.001583 0.314619 0.352870 -0.017321
6 H 0.004434 -0.022240 0.001585 0.314630 -0.017321 0.352796
Mulliken charges:
1
1 H 0.168367
2 C 0.412139
3 O -0.443231
4 N -0.869466
5 H 0.366075
6 H 0.366116
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 C 0.580506
3 O -0.443231
4 N -0.137275
APT charges:
1
1 H -0.040400
2 C 1.075046
3 O -0.775042
4 N -0.631621
5 H 0.185960
6 H 0.186056
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
2 C 1.034646
3 O -0.775042
4 N -0.259604
Electronic spatial extent (au): <R**2>= 146.0476
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.5331 Y= 0.0190 Z= 0.0000 Tot= 1.5332
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.3025 YY= -16.4857 ZZ= -15.4199
XY= 4.0116 XZ= 0.0011 YZ= -0.0002
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.2331 YY= 1.5837 ZZ= 2.6495
XY= 4.0116 XZ= 0.0011 YZ= -0.0002
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.5402 YYY= -0.6816 ZZZ= 0.0005 XYY= -0.0010
XXY= -4.2943 XXZ= -0.0030 XZZ= -1.4970 YZZ= -1.8618
YYZ= -0.0001 XYZ= -0.0006
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -130.4501 YYYY= -32.6357 ZZZZ= -16.1548 XXXY= 8.1893
XXXZ= 0.0063 YYYX= 2.9270 YYYZ= 0.0003 ZZZX= 0.0005
ZZZY= -0.0005 XXYY= -24.9321 XXZZ= -19.8381 YYZZ= -7.9854
XXYZ= 0.0016 YYXZ= 0.0010 ZZXY= 2.0071
N-N= 7.117143575508D+01 E-N=-5.398361006937D+02 KE= 1.685738383573D+02
Exact polarizability: 21.306 -0.224 18.383 0.001 0.000 13.635
Approx polarizability: 18.477 -1.562 16.028 0.001 -0.001 12.887
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -442.9707 -4.4488 -0.0010 0.0006 0.0009 1.8887
Low frequencies --- 6.9206 592.6243 856.2435
****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
9.4494508 3.2765474 11.4043339
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- -442.9707 592.6243 856.2435
Red. masses -- 1.6115 2.7941 1.8349
Frc consts -- 0.1863 0.5782 0.7926
IR Inten -- 82.2782 60.8567 7.5533
Atom AN X Y Z X Y Z X Y Z
1 1 -0.01 0.00 0.45 -0.11 -0.16 -0.11 -0.04 -0.08 0.62
2 6 0.00 0.00 0.10 0.01 -0.17 0.00 -0.01 -0.08 -0.06
3 8 0.01 0.00 -0.08 0.22 0.09 -0.01 0.07 0.01 0.04
4 7 0.01 -0.03 -0.08 -0.11 0.02 0.03 -0.12 0.05 -0.06
5 1 -0.24 0.44 0.23 -0.67 0.13 0.00 0.57 0.08 0.10
6 1 0.33 -0.55 0.25 -0.53 0.31 -0.10 -0.45 -0.13 0.13
4 5 6
A A A
Frequencies -- 974.0961 1187.9340 1297.8887
Red. masses -- 1.9350 4.1772 2.0380
Frc consts -- 1.0818 3.4731 2.0227
IR Inten -- 97.9048 109.3017 16.9859
Atom AN X Y Z X Y Z X Y Z
1 1 -0.06 0.03 0.39 0.45 0.30 0.44 -0.11 -0.05 0.69
2 6 -0.04 0.02 -0.06 0.28 0.31 -0.12 -0.05 -0.05 -0.23
3 8 -0.08 0.01 0.02 0.01 -0.08 0.03 0.00 0.01 0.05
4 7 0.20 -0.10 -0.01 -0.21 -0.17 0.03 0.06 0.07 0.10
5 1 -0.11 0.26 0.15 -0.32 -0.15 0.04 -0.27 -0.20 -0.15
6 1 -0.71 0.39 -0.16 -0.33 -0.11 0.02 0.50 -0.12 0.14
7 8 9
A A A
Frequencies -- 1543.9449 1604.3210 2029.8985
Red. masses -- 1.1542 1.2471 10.2182
Frc consts -- 1.6210 1.8912 24.8069
IR Inten -- 3.8982 56.1808 283.3947
Atom AN X Y Z X Y Z X Y Z
1 1 0.93 -0.15 0.04 0.35 -0.06 -0.08 -0.29 -0.35 0.01
2 6 -0.06 -0.05 -0.01 -0.01 -0.01 0.03 0.59 -0.38 0.00
3 8 -0.01 0.06 0.00 -0.03 0.03 0.00 -0.39 0.30 0.00
4 7 -0.02 -0.03 0.01 0.06 0.05 -0.02 -0.06 0.00 0.00
5 1 0.03 0.06 0.08 -0.10 -0.22 -0.23 0.04 0.02 0.08
6 1 0.19 0.16 -0.17 -0.50 -0.51 0.48 0.13 0.08 -0.12
10 11 12
A A A
Frequencies -- 2723.7209 3258.9451 3735.6319
Red. masses -- 2.2378 1.0906 1.0735
Frc consts -- 9.7812 6.8247 8.8267
IR Inten -- 13.1300 83.3564 16.6879
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 -0.01 0.01 0.11 0.99 0.00 0.00 -0.01 0.00
2 6 0.01 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00
3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 7 -0.03 -0.08 0.11 0.00 0.00 0.00 0.01 0.04 0.06
5 1 0.15 0.57 -0.79 0.00 0.00 0.00 0.00 0.02 -0.01
6 1 0.03 0.02 0.09 0.00 -0.01 0.00 -0.16 -0.57 -0.80
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 7 and mass 14.00307
Atom 5 has atomic number 1 and mass 2.01410
Atom 6 has atomic number 1 and mass 1.00783
Molecular mass: 46.02774 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 31.25520 168.93938 187.03084
X 0.99921 0.02890 0.02719
Y -0.03154 0.99426 0.10227
Z -0.02408 -0.10304 0.99439
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 2.77118 0.51269 0.46310
Rotational constants (GHZ): 57.74210 10.68277 9.64943
1 imaginary frequencies ignored.
Zero-point vibrational energy 118461.7 (Joules/Mol)
28.31302 (Kcal/Mol)
Warning -- explicit consideration of 1 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 852.65 1231.94 1401.51 1709.17 1867.37
(Kelvin) 2221.39 2308.26 2920.57 3918.82 4688.89
5374.73
Zero-point correction= 0.045120 (Hartree/Particle)
Thermal correction to Energy= 0.048257
Thermal correction to Enthalpy= 0.049202
Thermal correction to Gibbs Free Energy= 0.020815
Sum of electronic and zero-point Energies= -168.860573
Sum of electronic and thermal Energies= -168.857435
Sum of electronic and thermal Enthalpies= -168.856491
Sum of electronic and thermal Free Energies= -168.884877
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 30.282 8.467 59.745
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 37.405
Rotational 0.889 2.981 21.518
Vibrational 28.504 2.506 0.822
Vibration 1 0.950 1.047 0.463
Q Log10(Q) Ln(Q)
Total Bot 0.266601D-09 -9.574139 -22.045269
Total V=0 0.151157D+12 11.179428 25.741583
Vib (Bot) 0.193084D-20 -20.714253 -47.696330
Vib (Bot) 1 0.253873D+00 -0.595383 -1.370921
Vib (V=0) 0.109475D+01 0.039313 0.090522
Vib (V=0) 1 0.106076D+01 0.025617 0.058985
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.122740D+08 7.088985 16.322990
Rotational 0.112494D+05 4.051130 9.328071
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 -0.000008707 0.000002771 -0.000002510
2 6 0.000023118 -0.000012807 -0.000034538
3 8 -0.000014705 0.000013262 -0.000000542
4 7 0.000024396 -0.000017020 0.000069172
5 1 -0.000041587 0.000006838 -0.000015351
6 1 0.000017485 0.000006956 -0.000016231
-------------------------------------------------------------------
Cartesian Forces: Max 0.000069172 RMS 0.000024350
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
X1 Y1 Z1 X2 Y2
X1 0.08692
Y1 0.02974 0.37276
Z1 0.00001 0.00003 0.02633
X2 -0.06785 -0.04341 -0.00001 0.97653
Y2 -0.04027 -0.33220 -0.00002 -0.27499 0.96474
Z2 0.00000 -0.00002 -0.08543 0.00000 0.00001
X3 0.00012 0.02065 0.00000 -0.65170 0.41770
Y3 0.05026 -0.03171 0.00000 0.41349 -0.47256
Z3 0.00000 0.00000 0.03140 -0.00002 0.00000
X4 -0.01324 -0.00384 0.00001 -0.24047 -0.03980
Y4 -0.03105 -0.00695 0.00000 -0.09847 -0.13313
Z4 -0.00001 -0.00001 0.03095 0.00002 -0.00004
X5 -0.00297 -0.00157 -0.00296 -0.00826 -0.03133
Y5 -0.00435 -0.00095 -0.00258 0.00168 -0.01342
Z5 -0.00052 -0.00141 -0.00162 -0.00073 0.00172
X6 -0.00297 -0.00157 0.00295 -0.00825 -0.03131
Y6 -0.00435 -0.00095 0.00257 0.00171 -0.01343
Z6 0.00052 0.00142 -0.00162 0.00074 -0.00167
Z2 X3 Y3 Z3 X4
Z2 0.28098
X3 -0.00001 0.73201
Y3 0.00001 -0.47192 0.46565
Z3 -0.08159 0.00001 0.00000 0.02337
X4 0.00000 -0.08347 -0.00015 0.00000 0.44125
Y4 -0.00002 0.02840 0.03585 0.00001 0.17837
Z4 -0.11881 0.00001 0.00001 0.02278 0.00022
X5 0.04252 0.00152 0.00416 -0.00725 -0.05201
Y5 0.00799 0.00259 0.00139 0.00199 -0.06718
Z5 0.00241 -0.00235 -0.00139 0.00202 0.04276
X6 -0.04250 0.00152 0.00416 0.00726 -0.05206
Y6 -0.00796 0.00259 0.00139 -0.00199 -0.06740
Z6 0.00245 0.00234 0.00138 0.00201 -0.04299
Y4 Z4 X5 Y5 Z5
Y4 0.49216
Z4 0.00009 0.69781
X5 -0.03854 0.01732 0.05828
Y5 -0.19392 0.22656 0.06201 0.18920
Z5 0.17884 -0.31639 -0.04439 -0.20585 0.34409
X6 -0.03871 -0.01756 0.00343 0.00525 0.00522
Y6 -0.19401 -0.22661 0.00527 0.01770 0.02809
Z6 -0.17892 -0.31633 -0.00524 -0.02811 -0.03051
X6 Y6 Z6
X6 0.05832
Y6 0.06219 0.18930
Z6 0.04463 0.20589 0.34400
ITU= 0
Eigenvalues --- -0.01444 0.04448 0.05246 0.11127 0.16345
Eigenvalues --- 0.25313 0.32964 0.47192 0.72841 1.00135
Eigenvalues --- 1.06442 2.16047
Eigenvalue 1 is -1.44D-02 should be greater than 0.000000 Eigenvector:
Y5 Y6 Z1 X6 X5
1 0.48542 -0.48537 0.47239 0.29872 -0.29860
Z3 Z5 Z6 Z4 Z2
1 -0.21335 0.16350 0.16344 -0.14797 0.07986
Angle between quadratic step and forces= 53.90 degrees.
Linear search not attempted -- first point.
TrRot= 0.000080 -0.000008 0.000024 0.000009 0.000035 0.000009
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 0.58565 -0.00001 0.00000 -0.00013 -0.00011 0.58554
Y1 2.81204 0.00000 0.00000 -0.00003 -0.00003 2.81201
Z1 0.00011 0.00000 0.00000 -0.00033 -0.00033 -0.00021
X2 0.38310 0.00002 0.00000 0.00006 0.00013 0.38323
Y2 0.76747 -0.00001 0.00000 -0.00006 -0.00006 0.76741
Z2 -0.00008 -0.00003 0.00000 0.00002 0.00003 -0.00005
X3 2.16549 -0.00001 0.00000 0.00013 0.00022 2.16571
Y3 -0.58207 0.00001 0.00000 0.00006 0.00010 -0.58198
Z3 -0.00004 0.00000 0.00000 -0.00006 -0.00011 -0.00015
X4 -2.18462 0.00002 0.00000 0.00009 0.00017 -2.18445
Y4 -0.05849 -0.00002 0.00000 -0.00009 -0.00014 -0.05862
Z4 0.00000 0.00007 0.00000 0.00022 0.00033 0.00033
X5 -2.45734 -0.00004 0.00000 -0.00080 -0.00065 -2.45799
Y5 -1.17524 0.00001 0.00000 -0.00010 -0.00015 -1.17539
Z5 1.51284 -0.00002 0.00000 -0.00001 0.00010 1.51294
X6 -2.45872 0.00002 0.00000 0.00019 0.00024 -2.45848
Y6 -1.17554 0.00001 0.00000 0.00034 0.00029 -1.17525
Z6 -1.51229 -0.00002 0.00000 -0.00013 -0.00002 -1.51231
Item Value Threshold Converged?
Maximum Force 0.000069 0.000450 YES
RMS Force 0.000024 0.000300 YES
Maximum Displacement 0.000649 0.001800 YES
RMS Displacement 0.000231 0.001200 YES
Predicted change in Energy=-3.143462D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-COMPUTE-0-0\Freq\RHF\6-31G(d)\C1H3N1O1\ROOT\18-Jul-2017\0\\#
rhf/6-31G* gfprint gfinput scf=(direct,tight,maxcycle=300,xqc) freq=(n
oraman,readisotopes)\\Formamide_TS1_Structure.log\\0,1\H,0.30991,1.488
07,0.00006\C,0.20273,0.40613,-0.00004\O,1.14593,-0.30802,-0.00002\N,-1
.15605,-0.03095,0.\H,-1.30037,-0.62191,0.80056\H,-1.3011,-0.62207,-0.8
0027\\Version=AM64L-G09RevD.01\State=1-A\HF=-168.9056923\RMSD=5.550e-0
9\RMSF=2.435e-05\ZeroPoint=0.0451197\Thermal=0.0482573\Dipole=-0.60317
97,0.0074894,-0.0000159\DipoleDeriv=-0.012207,-0.0606351,0.0000018,-0.
0574393,-0.1824409,-0.0000158,-0.0000148,-0.0000289,0.0734492,1.660857
7,0.0416044,-0.0000398,0.0442601,1.2356482,0.0000362,0.0000351,0.00007
72,0.328632,-1.1176001,0.1292425,0.0000718,0.3252914,-0.7786646,-0.000
0422,-0.0000564,-0.0000125,-0.4288612,-0.9829645,-0.1095796,0.0000584,
-0.1654102,-0.6035232,-0.0000036,0.0000846,-0.0000804,-0.308374,0.2258
588,-0.00027,-0.1014438,-0.0733115,0.1644678,0.1074452,-0.0425568,0.05
26188,0.1675543,0.2260551,-0.0003622,0.1013517,-0.0733906,0.1645127,-0
.1074199,0.0425083,-0.0525742,0.1675997\Polar=21.3060843,-0.2241746,18
.3828785,0.0011457,-0.0004275,13.6351195\HyperPolar=-0.9822796,7.76254
3,-5.7846568,37.4202319,-0.0146604,-0.0084163,0.0009356,-15.5594944,-2
0.1801796,0.0118544\PG=C01 [X(C1H3N1O1)]\NImag=1\\0.08691904,0.0297441
6,0.37275647,0.00000634,0.00002977,0.02633044,-0.06785228,-0.04341365,
-0.00001003,0.97653098,-0.04026533,-0.33220217,-0.00002344,-0.27499239
,0.96473652,-0.00000207,-0.00002271,-0.08543233,-0.00000473,0.00000931
,0.28098080,0.00011879,0.02065392,-0.00000140,-0.65169818,0.41769723,-
0.00001284,0.73200948,0.05026378,-0.03170558,-0.00000121,0.41349405,-0
.47256433,0.00000508,-0.47192402,0.46565114,0.00000139,-0.00000353,0.0
3140203,-0.00001621,0.00000159,-0.08158781,0.00001401,-0.00000468,0.02
337182,-0.01324202,-0.00384197,0.00000952,-0.24047449,-0.03980238,-0.0
0000185,-0.08347058,-0.00015321,-0.00000225,0.44125276,-0.03104751,-0.
00694593,-0.00000072,-0.09847496,-0.13312563,-0.00002226,0.02839962,0.
03584597,0.00001019,0.17837357,0.49215547,-0.00001352,-0.00000667,0.03
094681,0.00002083,-0.00003851,-0.11881448,0.00000917,0.00000844,0.0227
8091,0.00022262,0.00008797,0.69780582,-0.00297026,-0.00157091,-0.00295
840,-0.00825907,-0.03132816,0.04251817,0.00152071,0.00415803,-0.007254
45,-0.05200876,-0.03853584,0.01732336,0.05828298,-0.00434601,-0.000951
70,-0.00257857,0.00168127,-0.01341634,0.00799092,0.00258573,0.00138526
,0.00198944,-0.06717928,-0.19391816,0.22655606,0.06201032,0.18919753,-
0.00051573,-0.00141481,-0.00162251,-0.00072600,0.00172357,0.00240851,-
0.00234831,-0.00139215,0.00202109,0.04275955,0.17884108,-0.31639113,-0
.04438685,-0.20585137,0.34409249,-0.00297327,-0.00157155,0.00295398,-0
.00824696,-0.03130897,-0.04249667,0.00151978,0.00416137,0.00725751,-0.
05205691,-0.03871488,-0.01756245,0.00343439,0.00524798,0.00521734,0.05
832297,-0.00434910,-0.00095108,0.00257416,0.00170568,-0.01342803,-0.00
796033,0.00258753,0.00138755,-0.00199300,-0.06739674,-0.19401170,-0.22
660728,0.00526657,0.01770342,0.02809367,0.06218605,0.18929984,0.000523
60,0.00141796,-0.00162443,0.00073614,-0.00167251,0.00244530,0.00233938
,0.00138451,0.00201195,-0.04298758,-0.17891625,-0.31632793,-0.00524183
,-0.02810648,-0.03050845,0.04463029,0.20589278,0.34400355\\0.00000871,
-0.00000277,0.00000251,-0.00002312,0.00001281,0.00003454,0.00001470,-0
.00001326,0.00000054,-0.00002440,0.00001702,-0.00006917,0.00004159,-0.
00000684,0.00001535,-0.00001748,-0.00000696,0.00001623\\\@
I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID,
BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.
Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Jul 18 14:17:10 2017.