-
Notifications
You must be signed in to change notification settings - Fork 0
/
Merot60.out
5811 lines (5714 loc) · 350 KB
/
Merot60.out
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
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
Entering Link 1 = C:\G09W\l1.exe PID= 10840.
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: IA32W-G09RevD.01 24-Apr-2013
05-Jul-2014
******************************************
%chk=Formamide_rot_recoor.chk
-------------------------------------------
# opt=modredundant rhf/6-311++G(d,p) nosymm
-------------------------------------------
1/18=120,19=15,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=4,6=6,7=1111,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7/30=1/1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-----------------------------------------------
RHF/6-311++G(d,p)(MeHNCHO) Me rot 7123=0 to 180
-----------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. -1.361
C 0. 0. 0.
O 0.994 0. 0.6934
H -0.8591 0. -1.8864
H -1.0232 0. 0.4226
C 1.28046 0. -2.08303
H 2.08664 0. -1.37949
H 1.34338 -0.87365 -2.69758
H 1.34338 0.87365 -2.69758
The following ModRedundant input section has been read:
B 6 7 1.0900 B
B 6 9 1.0900 B
B 6 8 1.0900 B
B 1 6 1.4900 B
X * F
D * 1 6 * R
D 2 1 6 7 S 12 5.0000
Iteration 1 RMS(Cart)= 0.01858184 RMS(Int)= 0.00000722
Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.361 estimate D2E/DX2 !
! R2 R(1,4) 1.007 estimate D2E/DX2 !
! R3 R(1,6) 1.49 estimate D2E/DX2 !
! R4 R(2,3) 1.212 estimate D2E/DX2 !
! R5 R(2,5) 1.107 estimate D2E/DX2 !
! R6 R(6,7) 1.09 estimate D2E/DX2 !
! R7 R(6,8) 1.09 estimate D2E/DX2 !
! R8 R(6,9) 1.09 estimate D2E/DX2 !
! A1 A(2,1,4) 121.4487 estimate D2E/DX2 !
! A2 A(2,1,6) 119.4181 estimate D2E/DX2 !
! A3 A(4,1,6) 119.1332 estimate D2E/DX2 !
! A4 A(1,2,3) 124.8991 estimate D2E/DX2 !
! A5 A(1,2,5) 112.4415 estimate D2E/DX2 !
! A6 A(3,2,5) 122.6594 estimate D2E/DX2 !
! A7 A(1,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(1,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(1,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4713 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 !
! D2 D(4,1,2,5) 0.0 estimate D2E/DX2 !
! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 !
! D4 D(6,1,2,5) 180.0 estimate D2E/DX2 !
! D5 D(2,1,6,7) 0.0 Scan !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of optimizations in scan= 13
Number of steps in this run= 35 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.009914 0.000000 -1.354518
2 6 0 -0.007526 0.000000 0.006479
3 8 0 0.987689 0.000000 0.698135
4 1 0 -0.869934 0.000000 -1.878411
5 1 0 -1.029983 0.000000 0.430874
6 6 0 1.286678 0.000000 -2.088650
7 1 0 2.109184 0.000000 -1.373399
8 1 0 1.349682 -0.889981 -2.714800
9 1 0 1.349682 0.889981 -2.714800
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.361000 0.000000
3 O 2.282235 1.211957 0.000000
4 H 1.007024 2.072814 3.176373 0.000000
5 H 2.056251 1.107036 2.035296 2.314824 0.000000
6 C 1.490000 2.462627 2.802778 2.166836 3.422707
7 H 2.119182 2.526762 2.355632 3.021619 3.620742
8 H 2.119182 3.168508 3.545593 2.533438 4.043530
9 H 2.119182 3.168508 3.545593 2.533438 4.043530
6 7 8 9
6 C 0.000000
7 H 1.090000 0.000000
8 H 1.090000 1.779963 0.000000
9 H 1.090000 1.779963 1.779963 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group CS[SG(C2H3NO),X(H2)]
Deg. of freedom 14
Full point group CS NOp 2
Rotational constants (GHZ): 18.9012850 6.3074613 4.8749407
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 121.2230371693 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.54D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
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) = -208.021206758 A.U. after 13 cycles
NFock= 13 Conv=0.67D-08 -V/T= 2.0016
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.52495 -15.59498 -11.35384 -11.26712 -1.38717
Alpha occ. eigenvalues -- -1.22820 -0.96265 -0.81250 -0.74329 -0.64149
Alpha occ. eigenvalues -- -0.62304 -0.58757 -0.55677 -0.53971 -0.43203
Alpha occ. eigenvalues -- -0.39761
Alpha virt. eigenvalues -- 0.03261 0.05072 0.06758 0.06775 0.09551
Alpha virt. eigenvalues -- 0.11558 0.11602 0.12707 0.16146 0.16943
Alpha virt. eigenvalues -- 0.17084 0.18304 0.19432 0.20178 0.23770
Alpha virt. eigenvalues -- 0.23971 0.26628 0.30346 0.30425 0.31386
Alpha virt. eigenvalues -- 0.34152 0.35279 0.36798 0.37590 0.40099
Alpha virt. eigenvalues -- 0.41329 0.43488 0.48082 0.53270 0.57782
Alpha virt. eigenvalues -- 0.62327 0.64057 0.67938 0.74415 0.74901
Alpha virt. eigenvalues -- 0.81826 0.82609 0.83856 0.87394 0.91579
Alpha virt. eigenvalues -- 0.92082 1.02791 1.06217 1.07897 1.10526
Alpha virt. eigenvalues -- 1.21492 1.26161 1.32805 1.38024 1.40108
Alpha virt. eigenvalues -- 1.40876 1.42479 1.53649 1.54627 1.70468
Alpha virt. eigenvalues -- 1.75411 1.75938 1.80320 1.80665 1.84741
Alpha virt. eigenvalues -- 1.90988 1.92464 2.00774 2.01471 2.03061
Alpha virt. eigenvalues -- 2.07603 2.18326 2.23659 2.31169 2.34616
Alpha virt. eigenvalues -- 2.46745 2.57584 2.69183 2.75809 2.77563
Alpha virt. eigenvalues -- 2.78009 2.82298 2.82499 2.88726 2.90712
Alpha virt. eigenvalues -- 2.96094 2.99839 3.13849 3.16978 3.19980
Alpha virt. eigenvalues -- 3.28322 3.30829 3.31004 3.52067 3.77611
Alpha virt. eigenvalues -- 3.80042 3.93668 3.97838 4.07910 4.14188
Alpha virt. eigenvalues -- 4.21902 4.37418 4.38466 5.27991 5.40874
Alpha virt. eigenvalues -- 5.60686 5.74864 6.32995 25.03831 25.08574
Alpha virt. eigenvalues -- 36.98884 51.70662
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 7.152748 0.186436 -0.143991 0.368618 -0.175434 0.120545
2 C 0.186436 4.744205 0.436112 -0.016859 0.427353 -0.060016
3 O -0.143991 0.436112 8.203537 0.004710 -0.020111 -0.015842
4 H 0.368618 -0.016859 0.004710 0.364984 0.001049 -0.023486
5 H -0.175434 0.427353 -0.020111 0.001049 0.649969 0.010100
6 C 0.120545 -0.060016 -0.015842 -0.023486 0.010100 5.051291
7 H -0.059866 0.015846 0.015886 -0.002873 0.004308 0.416013
8 H -0.054645 -0.004088 -0.002249 0.003400 -0.001770 0.416116
9 H -0.054645 -0.004088 -0.002249 0.003400 -0.001770 0.416116
7 8 9
1 N -0.059866 -0.054645 -0.054645
2 C 0.015846 -0.004088 -0.004088
3 O 0.015886 -0.002249 -0.002249
4 H -0.002873 0.003400 0.003400
5 H 0.004308 -0.001770 -0.001770
6 C 0.416013 0.416116 0.416116
7 H 0.466460 -0.023997 -0.023997
8 H -0.023997 0.592313 -0.062942
9 H -0.023997 -0.062942 0.592313
Mulliken charges:
1
1 N -0.339766
2 C 0.275099
3 O -0.475803
4 H 0.297057
5 H 0.106306
6 C -0.330838
7 H 0.192220
8 H 0.137862
9 H 0.137862
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.042708
2 C 0.381404
3 O -0.475803
6 C 0.137107
Electronic spatial extent (au): <R**2>= 383.0586
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.4308 Y= 0.0000 Z= -3.4410 Tot= 4.2130
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.9536 YY= -25.2206 ZZ= -21.8043
XY= 0.0000 XZ= -2.6870 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2941 YY= -1.5611 ZZ= 1.8552
XY= 0.0000 XZ= -2.6870 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -44.2754 YYY= 0.0000 ZZZ= 46.5495 XYY= -13.9943
XXY= 0.0000 XXZ= 12.9885 XZZ= -15.9826 YZZ= 0.0000
YYZ= 19.8287 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -144.4851 YYYY= -31.1633 ZZZZ= -298.7293 XXXY= 0.0000
XXXZ= 45.9834 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 48.2608
ZZZY= 0.0000 XXYY= -30.8613 XXZZ= -70.9792 YYZZ= -56.9194
XXYZ= 0.0000 YYXZ= 14.8005 ZZXY= 0.0000
N-N= 1.212230371693D+02 E-N=-7.308770607991D+02 KE= 2.076944401139D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.023856100 0.000000028 0.003095148
2 6 0.011663263 0.000000004 0.004432475
3 8 -0.032528853 0.000000001 -0.018883532
4 1 0.010544841 0.000000001 0.011247023
5 1 0.010829924 -0.000000003 -0.001923859
6 6 -0.016862977 -0.000000006 0.002034043
7 1 -0.009345188 -0.000000035 -0.004126276
8 1 0.000921483 0.003841568 0.002062492
9 1 0.000921406 -0.003841559 0.002062486
-------------------------------------------------------------------
Cartesian Forces: Max 0.032528853 RMS 0.010435589
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.037488207 RMS 0.011177886
Search for a local minimum.
Step number 1 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.22000 0.22000 0.32916 0.33450 0.34813
Eigenvalues --- 0.34813 0.34813 0.46474 0.52746 0.99038
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-6.84556051D-03 EMin= 2.20767554D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04363870 RMS(Int)= 0.00081643
Iteration 2 RMS(Cart)= 0.00152216 RMS(Int)= 0.00002905
Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002904
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57192 -0.01639 0.00000 -0.03068 -0.03068 2.54124
R2 1.90300 -0.01486 0.00000 -0.03150 -0.03150 1.87150
R3 2.81569 -0.02220 0.00000 -0.06505 -0.06505 2.75064
R4 2.29027 -0.03749 0.00000 -0.03759 -0.03759 2.25267
R5 2.09200 -0.01074 0.00000 -0.03196 -0.03196 2.06003
R6 2.05980 -0.00976 0.00000 -0.02749 -0.02749 2.03231
R7 2.05980 -0.00427 0.00000 -0.01202 -0.01202 2.04778
R8 2.05980 -0.00427 0.00000 -0.01202 -0.01202 2.04778
A1 2.11968 -0.01187 0.00000 -0.05854 -0.05854 2.06114
A2 2.08424 0.01590 0.00000 0.07010 0.07010 2.15434
A3 2.07927 -0.00403 0.00000 -0.01156 -0.01156 2.06771
A4 2.17990 0.00301 0.00000 0.01328 0.01328 2.19318
A5 1.96247 0.00098 0.00000 0.00825 0.00825 1.97072
A6 2.14081 -0.00399 0.00000 -0.02153 -0.02153 2.11928
A7 1.91063 -0.00608 0.00000 -0.03646 -0.03651 1.87412
A8 1.91063 0.00281 0.00000 0.01682 0.01676 1.92740
A9 1.91063 0.00281 0.00000 0.01682 0.01676 1.92740
A10 1.91063 0.00014 0.00000 0.00081 0.00075 1.91138
A11 1.91063 0.00014 0.00000 0.00081 0.00075 1.91138
A12 1.91063 0.00020 0.00000 0.00119 0.00113 1.91176
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.037488 0.000450 NO
RMS Force 0.011408 0.000300 NO
Maximum Displacement 0.091174 0.001800 NO
RMS Displacement 0.043237 0.001200 NO
Predicted change in Energy=-3.493716D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.036753 0.000000 -1.339354
2 6 0 -0.005872 0.000000 0.004735
3 8 0 0.940156 0.000000 0.730026
4 1 0 -0.821687 0.000000 -1.833197
5 1 0 -1.022920 0.000000 0.397136
6 6 0 1.276269 0.000000 -2.102443
7 1 0 2.087884 0.000000 -1.396841
8 1 0 1.337488 -0.885139 -2.724577
9 1 0 1.337488 0.885139 -2.724577
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.344765 0.000000
3 O 2.257980 1.192064 0.000000
4 H 0.990353 2.010858 3.110339 0.000000
5 H 2.034282 1.090122 1.991101 2.239393 0.000000
6 C 1.455577 2.466594 2.852342 2.115162 3.396198
7 H 2.051937 2.519570 2.416784 2.942110 3.591025
8 H 2.096241 3.168159 3.588263 2.498012 4.012492
9 H 2.096241 3.168159 3.588262 2.498012 4.012492
6 7 8 9
6 C 0.000000
7 H 1.075451 0.000000
8 H 1.083637 1.763363 0.000000
9 H 1.083637 1.763363 1.770279 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.5192583 6.1683545 4.8875160
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.5107422755 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.42D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.019252 0.000000 0.003741
Rot= 0.999989 0.000000 0.004673 0.000000 Ang= 0.54 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
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) = -208.024644897 A.U. after 11 cycles
NFock= 11 Conv=0.93D-08 -V/T= 2.0002
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.004563477 -0.000000008 -0.003599686
2 6 0.001451421 -0.000000011 0.001188768
3 8 0.000566313 0.000000003 0.000513047
4 1 -0.002859738 0.000000000 0.000105023
5 1 -0.002050830 0.000000005 -0.000551390
6 6 -0.006839783 0.000000028 0.003645018
7 1 0.003463733 -0.000000007 -0.000135100
8 1 0.000852701 -0.000137678 -0.000582837
9 1 0.000852706 0.000137668 -0.000582844
-------------------------------------------------------------------
Cartesian Forces: Max 0.006839783 RMS 0.002150296
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003403429 RMS 0.001449911
Search for a local minimum.
Step number 2 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -3.44D-03 DEPred=-3.49D-03 R= 9.84D-01
TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3188D-01
Trust test= 9.84D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02208 0.02208 0.02208 0.15363 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16694
Eigenvalues --- 0.21535 0.22149 0.32036 0.33272 0.34806
Eigenvalues --- 0.34813 0.35936 0.47608 0.53545 0.99728
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.29495109D-04 EMin= 2.20767554D-02
Quartic linear search produced a step of -0.01087.
Iteration 1 RMS(Cart)= 0.01152699 RMS(Int)= 0.00011413
Iteration 2 RMS(Cart)= 0.00010655 RMS(Int)= 0.00002178
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002178
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54124 0.00115 0.00033 0.00078 0.00112 2.54236
R2 1.87150 0.00243 0.00034 0.00375 0.00409 1.87559
R3 2.75064 -0.00265 0.00071 -0.01076 -0.01006 2.74059
R4 2.25267 0.00076 0.00041 -0.00091 -0.00051 2.25217
R5 2.06003 0.00171 0.00035 0.00371 0.00406 2.06409
R6 2.03231 0.00253 0.00030 0.00593 0.00623 2.03854
R7 2.04778 0.00050 0.00013 0.00087 0.00100 2.04877
R8 2.04778 0.00050 0.00013 0.00087 0.00100 2.04877
A1 2.06114 -0.00185 0.00064 -0.01336 -0.01273 2.04841
A2 2.15434 0.00086 -0.00076 0.00705 0.00629 2.16063
A3 2.06771 0.00099 0.00013 0.00631 0.00644 2.07415
A4 2.19318 0.00095 -0.00014 0.00489 0.00474 2.19792
A5 1.97072 -0.00177 -0.00009 -0.00973 -0.00982 1.96091
A6 2.11928 0.00081 0.00023 0.00484 0.00507 2.12436
A7 1.87412 0.00340 0.00040 0.01934 0.01969 1.89381
A8 1.92740 0.00046 -0.00018 0.00358 0.00336 1.93075
A9 1.92740 0.00046 -0.00018 0.00358 0.00336 1.93075
A10 1.91138 -0.00143 -0.00001 -0.00877 -0.00882 1.90257
A11 1.91138 -0.00143 -0.00001 -0.00877 -0.00882 1.90257
A12 1.91176 -0.00142 -0.00001 -0.00873 -0.00878 1.90298
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.003403 0.000450 NO
RMS Force 0.001480 0.000300 NO
Maximum Displacement 0.030736 0.001800 NO
RMS Displacement 0.011567 0.001200 NO
Predicted change in Energy=-1.152030D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041477 0.000000 -1.336694
2 6 0 -0.005999 0.000000 0.007824
3 8 0 0.933738 0.000000 0.740813
4 1 0 -0.823325 0.000000 -1.823738
5 1 0 -1.030231 0.000000 0.387297
6 6 0 1.274406 0.000000 -2.100322
7 1 0 2.104149 0.000000 -1.410955
8 1 0 1.335672 -0.882815 -2.726658
9 1 0 1.335672 0.882815 -2.726658
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.345356 0.000000
3 O 2.261010 1.191796 0.000000
4 H 0.992519 2.005653 3.108729 0.000000
5 H 2.029951 1.092269 1.995533 2.220695 0.000000
6 C 1.450256 2.466519 2.861486 2.115886 3.391106
7 H 2.064008 2.542766 2.449483 2.956432 3.613592
8 H 2.094350 3.171251 3.600593 2.501178 4.009186
9 H 2.094350 3.171251 3.600593 2.501178 4.009186
6 7 8 9
6 C 0.000000
7 H 1.078749 0.000000
8 H 1.084164 1.760964 0.000000
9 H 1.084164 1.760964 1.765630 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6388424 6.1354987 4.8727847
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4467693879 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.40D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.003666 0.000000 0.005362
Rot= 1.000000 0.000000 0.000729 0.000000 Ang= -0.08 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
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) = -208.024764730 A.U. after 10 cycles
NFock= 10 Conv=0.67D-08 -V/T= 2.0002
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001073830 -0.000000006 -0.000997462
2 6 0.000122499 0.000000041 0.001108577
3 8 0.000231271 -0.000000016 -0.000082671
4 1 -0.000181984 -0.000000002 -0.000135234
5 1 -0.000448777 -0.000000014 0.000042680
6 6 -0.001568261 -0.000000004 0.000381379
7 1 0.000055930 0.000000001 0.000201177
8 1 0.000357748 -0.000339323 -0.000259225
9 1 0.000357744 0.000339321 -0.000259219
-------------------------------------------------------------------
Cartesian Forces: Max 0.001568261 RMS 0.000508304
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001071272 RMS 0.000369191
Search for a local minimum.
Step number 3 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -1.20D-04 DEPred=-1.15D-04 R= 1.04D+00
TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 7.2634D-01 1.0423D-01
Trust test= 1.04D+00 RLast= 3.47D-02 DXMaxT set to 4.32D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02208 0.02208 0.02208 0.13366 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.19009
Eigenvalues --- 0.21689 0.22517 0.30278 0.33234 0.34813
Eigenvalues --- 0.35016 0.35809 0.47492 0.53330 0.99748
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.27891056D-05 EMin= 2.20767554D-02
Quartic linear search produced a step of 0.04442.
Iteration 1 RMS(Cart)= 0.00197207 RMS(Int)= 0.00000607
Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000259
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000259
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54236 0.00107 0.00005 0.00204 0.00209 2.54444
R2 1.87559 0.00022 0.00018 0.00045 0.00063 1.87622
R3 2.74059 -0.00071 -0.00045 -0.00254 -0.00298 2.73760
R4 2.25217 0.00013 -0.00002 0.00002 -0.00001 2.25216
R5 2.06409 0.00044 0.00018 0.00133 0.00151 2.06560
R6 2.03854 0.00017 0.00028 0.00050 0.00077 2.03931
R7 2.04877 0.00045 0.00004 0.00131 0.00136 2.05013
R8 2.04877 0.00045 0.00004 0.00131 0.00136 2.05013
A1 2.04841 0.00005 -0.00057 -0.00007 -0.00063 2.04778
A2 2.16063 -0.00004 0.00028 0.00012 0.00040 2.16102
A3 2.07415 -0.00001 0.00029 -0.00005 0.00024 2.07438
A4 2.19792 -0.00023 0.00021 -0.00100 -0.00079 2.19713
A5 1.96091 0.00000 -0.00044 -0.00031 -0.00075 1.96016
A6 2.12436 0.00024 0.00023 0.00132 0.00154 2.12590
A7 1.89381 -0.00053 0.00087 -0.00334 -0.00247 1.89133
A8 1.93075 0.00051 0.00015 0.00341 0.00355 1.93431
A9 1.93075 0.00051 0.00015 0.00341 0.00355 1.93431
A10 1.90257 -0.00028 -0.00039 -0.00193 -0.00233 1.90024
A11 1.90257 -0.00028 -0.00039 -0.00193 -0.00233 1.90024
A12 1.90298 0.00005 -0.00039 0.00022 -0.00018 1.90280
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.001071 0.000450 NO
RMS Force 0.000377 0.000300 NO
Maximum Displacement 0.005282 0.001800 NO
RMS Displacement 0.001973 0.001200 NO
Predicted change in Energy=-6.608924D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041471 0.000000 -1.337128
2 6 0 -0.005547 0.000000 0.008511
3 8 0 0.935040 0.000000 0.740404
4 1 0 -0.824110 0.000000 -1.823470
5 1 0 -1.030671 0.000000 0.387870
6 6 0 1.272474 0.000000 -2.100867
7 1 0 2.101354 0.000000 -1.409823
8 1 0 1.337774 -0.883343 -2.727293
9 1 0 1.337774 0.883343 -2.727293
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.346460 0.000000
3 O 2.261549 1.191793 0.000000
4 H 0.992854 2.006540 3.109350 0.000000
5 H 2.031036 1.093066 1.997073 2.220967 0.000000
6 C 1.448677 2.466336 2.861238 2.114855 3.390913
7 H 2.061165 2.539823 2.446174 2.954563 3.611272
8 H 2.096009 3.173237 3.601030 2.504183 4.011741
9 H 2.096009 3.173236 3.601030 2.504183 4.011741
6 7 8 9
6 C 0.000000
7 H 1.079159 0.000000
8 H 1.084882 1.760419 0.000000
9 H 1.084882 1.760419 1.766686 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6432486 6.1347312 4.8727227
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4384726256 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.40D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= 0.000846 0.000000 0.000281
Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= -0.03 deg.
Keep R1 ints in memory in canonical form, NReq=30190431.
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) = -208.024770544 A.U. after 9 cycles
NFock= 9 Conv=0.87D-08 -V/T= 2.0003
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000297892 0.000000033 -0.000339279
2 6 0.000110650 -0.000000162 0.000335784
3 8 -0.000188963 0.000000061 -0.000131545
4 1 0.000074091 0.000000006 0.000054917
5 1 0.000153586 0.000000055 -0.000042556
6 6 0.000218332 0.000000007 0.000162323
7 1 0.000039409 -0.000000001 -0.000059919
8 1 -0.000054609 0.000015605 0.000010139
9 1 -0.000054604 -0.000015605 0.000010135
-------------------------------------------------------------------
Cartesian Forces: Max 0.000339279 RMS 0.000136297
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000229917 RMS 0.000089764
Search for a local minimum.
Step number 4 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -5.81D-06 DEPred=-6.61D-06 R= 8.80D-01
TightC=F SS= 1.41D+00 RLast= 8.16D-03 DXNew= 7.2634D-01 2.4484D-02
Trust test= 8.80D-01 RLast= 8.16D-03 DXMaxT set to 4.32D-01
ITU= 1 1 1 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.13782 0.15998
Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.19763
Eigenvalues --- 0.21784 0.23264 0.30354 0.33751 0.34813
Eigenvalues --- 0.35197 0.35868 0.47808 0.50782 1.00654
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-3.25711505D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.89220 0.10780
Iteration 1 RMS(Cart)= 0.00033990 RMS(Int)= 0.00000016
Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54444 0.00016 -0.00022 0.00054 0.00032 2.54476
R2 1.87622 -0.00009 -0.00007 -0.00012 -0.00018 1.87604
R3 2.73760 0.00006 0.00032 -0.00017 0.00015 2.73775
R4 2.25216 -0.00023 0.00000 -0.00020 -0.00020 2.25196
R5 2.06560 -0.00016 -0.00016 -0.00025 -0.00042 2.06518
R6 2.03931 -0.00001 -0.00008 0.00004 -0.00004 2.03927
R7 2.05013 -0.00002 -0.00015 0.00012 -0.00003 2.05010
R8 2.05013 -0.00002 -0.00015 0.00012 -0.00003 2.05010
A1 2.04778 0.00006 0.00007 0.00023 0.00030 2.04808
A2 2.16102 -0.00014 -0.00004 -0.00057 -0.00062 2.16041
A3 2.07438 0.00008 -0.00003 0.00034 0.00032 2.07470
A4 2.19713 0.00001 0.00009 -0.00010 -0.00001 2.19711
A5 1.96016 0.00001 0.00008 0.00002 0.00010 1.96026
A6 2.12590 -0.00002 -0.00017 0.00008 -0.00009 2.12581
A7 1.89133 0.00018 0.00027 0.00052 0.00078 1.89212
A8 1.93431 -0.00010 -0.00038 -0.00010 -0.00048 1.93383
A9 1.93431 -0.00010 -0.00038 -0.00010 -0.00048 1.93383
A10 1.90024 0.00003 0.00025 -0.00009 0.00016 1.90040
A11 1.90024 0.00003 0.00025 -0.00009 0.00016 1.90040
A12 1.90280 -0.00003 0.00002 -0.00014 -0.00012 1.90268
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000230 0.000450 YES
RMS Force 0.000092 0.000300 YES
Maximum Displacement 0.000705 0.001800 YES
RMS Displacement 0.000340 0.001200 YES
Predicted change in Energy=-2.860584D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3465 -DE/DX = 0.0002 !
! R2 R(1,4) 0.9929 -DE/DX = -0.0001 !
! R3 R(1,6) 1.4487 -DE/DX = 0.0001 !
! R4 R(2,3) 1.1918 -DE/DX = -0.0002 !
! R5 R(2,5) 1.0931 -DE/DX = -0.0002 !
! R6 R(6,7) 1.0792 -DE/DX = 0.0 !
! R7 R(6,8) 1.0849 -DE/DX = 0.0 !
! R8 R(6,9) 1.0849 -DE/DX = 0.0 !
! A1 A(2,1,4) 117.3291 -DE/DX = 0.0001 !
! A2 A(2,1,6) 123.8175 -DE/DX = -0.0001 !
! A3 A(4,1,6) 118.8535 -DE/DX = 0.0001 !
! A4 A(1,2,3) 125.8862 -DE/DX = 0.0 !
! A5 A(1,2,5) 112.3087 -DE/DX = 0.0 !
! A6 A(3,2,5) 121.8051 -DE/DX = 0.0 !
! A7 A(1,6,7) 108.3655 -DE/DX = 0.0002 !
! A8 A(1,6,8) 110.8277 -DE/DX = -0.0001 !
! A9 A(1,6,9) 110.8277 -DE/DX = -0.0001 !
! A10 A(7,6,8) 108.8758 -DE/DX = 0.0 !
! A11 A(7,6,9) 108.8758 -DE/DX = 0.0 !
! A12 A(8,6,9) 109.0225 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -180.0 -DE/DX = 0.0 !
! D2 D(4,1,2,5) 0.0 -DE/DX = 0.0 !
! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 !
! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04639593 RMS(Int)= 0.00108383
Iteration 2 RMS(Cart)= 0.00117588 RMS(Int)= 0.00000048
Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041393 -0.014761 -1.337183
2 6 0 -0.005759 0.014516 0.008302
3 8 0 0.934422 0.052921 0.739533
4 1 0 -0.823674 -0.045881 -1.823246
5 1 0 -1.030400 -0.000773 0.388023
6 6 0 1.272679 -0.003319 -2.100529
7 1 0 2.101389 -0.057750 -1.411460
8 1 0 1.317709 -0.854367 -2.771818
9 1 0 1.357801 0.909414 -2.680712
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.346629 0.000000
3 O 2.261599 1.191685 0.000000
4 H 0.992757 2.006788 3.109421 0.000000
5 H 2.031077 1.092845 1.996738 2.221370 0.000000
6 C 1.448756 2.466149 2.860688 2.115040 3.390733
7 H 2.061783 2.541853 2.449660 2.953929 3.612407
8 H 2.095733 3.199311 3.646871 2.477692 4.028254
9 H 2.095733 3.144984 3.551183 2.531139 3.993629
6 7 8 9
6 C 0.000000
7 H 1.079138 0.000000
8 H 1.084868 1.760490 0.000000
9 H 1.084868 1.760490 1.766587 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6370810 6.1362768 4.8733263
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4396229520 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.41D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.000446 0.029313 -0.000494
Rot= 0.999945 0.008170 0.000035 -0.006514 Ang= 1.20 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
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) = -208.024770703 A.U. after 12 cycles
NFock= 12 Conv=0.37D-08 -V/T= 2.0003
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000128959 -0.000953825 -0.000080682
2 6 0.000029587 0.000145644 0.000050906
3 8 -0.000010872 0.000017735 -0.000078811
4 1 0.000003281 0.000181944 0.000014687
5 1 0.000000090 -0.000054754 -0.000006972
6 6 0.000080132 0.000496093 0.000087564
7 1 0.000047389 0.000075873 -0.000020438
8 1 -0.000462274 0.000059535 0.000278480
9 1 0.000441626 0.000031755 -0.000244733
-------------------------------------------------------------------
Cartesian Forces: Max 0.000953825 RMS 0.000259627
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000965063 RMS 0.000280041
Search for a local minimum.
Step number 1 out of a maximum of 35 on scan point 2 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.13782 0.15998
Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.19763
Eigenvalues --- 0.21784 0.23264 0.30354 0.33751 0.34813
Eigenvalues --- 0.35197 0.35868 0.47808 0.50782 1.00654
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.41817495D-05 EMin= 2.20767554D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00404875 RMS(Int)= 0.00001407
Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000541
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54476 -0.00003 0.00000 -0.00006 -0.00006 2.54470
R2 1.87604 -0.00002 0.00000 -0.00004 -0.00004 1.87600
R3 2.73775 0.00004 0.00000 0.00013 0.00013 2.73788
R4 2.25196 -0.00006 0.00000 -0.00005 -0.00005 2.25191
R5 2.06518 0.00000 0.00000 0.00001 0.00001 2.06519
R6 2.03927 0.00002 0.00000 0.00004 0.00004 2.03931
R7 2.05010 -0.00024 0.00000 -0.00067 -0.00067 2.04943
R8 2.05010 0.00019 0.00000 0.00056 0.00056 2.05067
A1 2.04808 0.00005 0.00000 0.00021 0.00020 2.04827
A2 2.16041 -0.00011 0.00000 -0.00051 -0.00052 2.15989
A3 2.07470 0.00007 0.00000 0.00029 0.00028 2.07498
A4 2.19711 -0.00008 0.00000 -0.00038 -0.00038 2.19673
A5 1.96026 0.00003 0.00000 0.00016 0.00016 1.96042
A6 2.12581 0.00005 0.00000 0.00022 0.00022 2.12604
A7 1.89212 0.00009 0.00000 0.00041 0.00041 1.89253
A8 1.93383 -0.00097 0.00000 -0.00598 -0.00598 1.92785
A9 1.93383 0.00090 0.00000 0.00569 0.00569 1.93952
A10 1.90040 0.00008 0.00000 0.00051 0.00051 1.90091
A11 1.90040 -0.00009 0.00000 -0.00058 -0.00058 1.89982
A12 1.90268 -0.00001 0.00000 -0.00005 -0.00005 1.90263
D1 -3.14159 0.00013 0.00000 0.00607 0.00607 -3.13552
D2 0.00000 0.00017 0.00000 0.00762 0.00762 0.00761
D3 0.00000 -0.00010 0.00000 -0.00444 -0.00444 -0.00444
D4 3.14159 -0.00006 0.00000 -0.00290 -0.00290 3.13870
D5 0.08727 0.00000 0.00000 0.00000 0.00000 0.08727
Item Value Threshold Converged?
Maximum Force 0.000965 0.000450 NO
RMS Force 0.000286 0.000300 YES
Maximum Displacement 0.009536 0.001800 NO
RMS Displacement 0.004049 0.001200 NO
Predicted change in Energy=-7.090310D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad