-
Notifications
You must be signed in to change notification settings - Fork 0
/
angle.out
10134 lines (9981 loc) · 604 KB
/
angle.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= 9468.
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
06-Jul-2014
******************************************
%chk=FormHe_dst90.chk
---------------------------------------------
# opt=modredundant b3lyp/6-311++g(d,p) nosymm
---------------------------------------------
1/14=-1,18=120,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
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;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7/30=1/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-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;
-----------------------------------------------------
B3LYP/6-311++g(d,p) for formamide and He 90deg O=C.He
-----------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N -0.59966 0. -1.25107
C -0.24741 0. 0.06356
O 0.89219 0. 0.47607
H 0.12102 0. -1.95726
H -1.56547 0. -1.53621
H -1.12637 0. 0.73658
He 0.04809 0. 2.80799
Add virtual bond connecting atoms He7 and O3 Dist= 4.69D+00.
Add virtual bond connecting atoms He7 and H6 Dist= 4.50D+00.
The following ModRedundant input section has been read:
B 2 3 1.2119 B
B 2 7 1.1070 B
B 1 2 1.3610 B
D 1 2 3 7 180.00 B
B 3 7 F
A 2 3 7 R
A 2 3 7 S 18 5.0000
Iteration 1 RMS(Cart)= 0.02343592 RMS(Int)= 0.62812179
Iteration 2 RMS(Cart)= 0.01328934 RMS(Int)= 0.61519023
Iteration 3 RMS(Cart)= 0.00758636 RMS(Int)= 0.60794068
Iteration 4 RMS(Cart)= 0.00433612 RMS(Int)= 0.60384416
Iteration 5 RMS(Cart)= 0.00247920 RMS(Int)= 0.60151791
Iteration 6 RMS(Cart)= 0.00141766 RMS(Int)= 0.60019303
Iteration 7 RMS(Cart)= 0.00081068 RMS(Int)= 0.59943716
Iteration 8 RMS(Cart)= 0.00046359 RMS(Int)= 0.59900549
Iteration 9 RMS(Cart)= 0.00026511 RMS(Int)= 0.59875882
Iteration 10 RMS(Cart)= 0.00015161 RMS(Int)= 0.59861782
Iteration 11 RMS(Cart)= 0.00008670 RMS(Int)= 0.59853721
Iteration 12 RMS(Cart)= 0.00004958 RMS(Int)= 0.59849112
Iteration 13 RMS(Cart)= 0.00002835 RMS(Int)= 0.59846476
Iteration 14 RMS(Cart)= 0.00001621 RMS(Int)= 0.59844969
Iteration 15 RMS(Cart)= 0.00000927 RMS(Int)= 0.59844107
Iteration 16 RMS(Cart)= 0.00000530 RMS(Int)= 0.59843614
Iteration 17 RMS(Cart)= 0.00000303 RMS(Int)= 0.59843333
Iteration 18 RMS(Cart)= 0.00000173 RMS(Int)= 0.59843171
Iteration 19 RMS(Cart)= 0.00000099 RMS(Int)= 0.59843079
Iteration 1 RMS(Cart)= 0.01243016 RMS(Int)= 0.02166300
Iteration 2 RMS(Cart)= 0.00544496 RMS(Int)= 0.02282779
Iteration 3 RMS(Cart)= 0.00481580 RMS(Int)= 0.02529437
Iteration 4 RMS(Cart)= 0.00426615 RMS(Int)= 0.02832010
Iteration 5 RMS(Cart)= 0.00375088 RMS(Int)= 0.03145896
Iteration 6 RMS(Cart)= 0.00328722 RMS(Int)= 0.03447963
Iteration 7 RMS(Cart)= 0.00287450 RMS(Int)= 0.03727727
Iteration 8 RMS(Cart)= 0.00250889 RMS(Int)= 0.03981277
Iteration 9 RMS(Cart)= 0.00218618 RMS(Int)= 0.04208022
Iteration 10 RMS(Cart)= 0.00190220 RMS(Int)= 0.04409019
Iteration 11 RMS(Cart)= 0.00165299 RMS(Int)= 0.04586105
Iteration 12 RMS(Cart)= 0.00143481 RMS(Int)= 0.04741430
Iteration 13 RMS(Cart)= 0.00124420 RMS(Int)= 0.04877215
Iteration 14 RMS(Cart)= 0.00107797 RMS(Int)= 0.04995610
Iteration 15 RMS(Cart)= 0.00093324 RMS(Int)= 0.05098633
Iteration 16 RMS(Cart)= 0.00080742 RMS(Int)= 0.05188132
Iteration 17 RMS(Cart)= 0.00069815 RMS(Int)= 0.05265780
Iteration 18 RMS(Cart)= 0.00060337 RMS(Int)= 0.05333072
Iteration 19 RMS(Cart)= 0.00052124 RMS(Int)= 0.05391336
Iteration 20 RMS(Cart)= 0.00045011 RMS(Int)= 0.05441746
Iteration 21 RMS(Cart)= 0.00038857 RMS(Int)= 0.05485331
Iteration 22 RMS(Cart)= 0.00033534 RMS(Int)= 0.05522997
Iteration 23 RMS(Cart)= 0.00028934 RMS(Int)= 0.05555532
Iteration 24 RMS(Cart)= 0.00024959 RMS(Int)= 0.05583625
Iteration 25 RMS(Cart)= 0.00021526 RMS(Int)= 0.05607874
Iteration 26 RMS(Cart)= 0.00018563 RMS(Int)= 0.05628799
Iteration 27 RMS(Cart)= 0.00016005 RMS(Int)= 0.05646851
Iteration 28 RMS(Cart)= 0.00013799 RMS(Int)= 0.05662422
Iteration 29 RMS(Cart)= 0.00011895 RMS(Int)= 0.05675850
Iteration 30 RMS(Cart)= 0.00010253 RMS(Int)= 0.05687429
Iteration 31 RMS(Cart)= 0.00008837 RMS(Int)= 0.05697412
Iteration 32 RMS(Cart)= 0.00007616 RMS(Int)= 0.05706018
Iteration 33 RMS(Cart)= 0.00006563 RMS(Int)= 0.05713437
Iteration 34 RMS(Cart)= 0.00005656 RMS(Int)= 0.05719830
Iteration 35 RMS(Cart)= 0.00004874 RMS(Int)= 0.05725341
Iteration 36 RMS(Cart)= 0.00004200 RMS(Int)= 0.05730090
Iteration 37 RMS(Cart)= 0.00003619 RMS(Int)= 0.05734183
Iteration 38 RMS(Cart)= 0.00003118 RMS(Int)= 0.05737709
Iteration 39 RMS(Cart)= 0.00002686 RMS(Int)= 0.05740748
Iteration 40 RMS(Cart)= 0.00002315 RMS(Int)= 0.05743366
Iteration 41 RMS(Cart)= 0.00001994 RMS(Int)= 0.05745623
Iteration 42 RMS(Cart)= 0.00001718 RMS(Int)= 0.05747567
Iteration 43 RMS(Cart)= 0.00001480 RMS(Int)= 0.05749241
Iteration 44 RMS(Cart)= 0.00001275 RMS(Int)= 0.05750685
Iteration 45 RMS(Cart)= 0.00001099 RMS(Int)= 0.05751928
Iteration 46 RMS(Cart)= 0.00000947 RMS(Int)= 0.05752999
Iteration 47 RMS(Cart)= 0.00000816 RMS(Int)= 0.05753922
Iteration 48 RMS(Cart)= 0.00000703 RMS(Int)= 0.05754717
Iteration 49 RMS(Cart)= 0.00000605 RMS(Int)= 0.05755402
Iteration 50 RMS(Cart)= 0.00000521 RMS(Int)= 0.05755992
Iteration 51 RMS(Cart)= 0.00000449 RMS(Int)= 0.05756500
Iteration 52 RMS(Cart)= 0.00000387 RMS(Int)= 0.05756938
Iteration 53 RMS(Cart)= 0.00000333 RMS(Int)= 0.05757316
Iteration 54 RMS(Cart)= 0.00000287 RMS(Int)= 0.05757641
Iteration 55 RMS(Cart)= 0.00000247 RMS(Int)= 0.05757921
Iteration 56 RMS(Cart)= 0.00000213 RMS(Int)= 0.05758162
Iteration 57 RMS(Cart)= 0.00000184 RMS(Int)= 0.05758370
Iteration 58 RMS(Cart)= 0.00000158 RMS(Int)= 0.05758549
Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.05758703
Iteration 60 RMS(Cart)= 0.00000117 RMS(Int)= 0.05758836
Iteration 61 RMS(Cart)= 0.00000101 RMS(Int)= 0.05758951
Iteration 62 RMS(Cart)= 0.00000087 RMS(Int)= 0.05759049
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) 1.009 estimate D2E/DX2 !
! R3 R(1,5) 1.007 estimate D2E/DX2 !
! R4 R(2,3) 1.1402 estimate D2E/DX2 !
! R5 R(2,6) 1.1101 estimate D2E/DX2 !
! R6 R(2,7) 2.7295 estimate D2E/DX2 !
! R7 R(3,7) 2.48 Frozen !
! R8 R(6,7) 2.3678 estimate D2E/DX2 !
! A1 A(2,1,4) 119.4181 estimate D2E/DX2 !
! A2 A(2,1,5) 121.4487 estimate D2E/DX2 !
! A3 A(4,1,5) 119.1332 estimate D2E/DX2 !
! A4 A(1,2,3) 123.7345 estimate D2E/DX2 !
! A5 A(1,2,6) 111.4631 estimate D2E/DX2 !
! A6 A(3,2,6) 124.8024 estimate D2E/DX2 !
! A7 A(2,3,7) 89.9994 Scan !
! A8 A(3,7,6) 48.5141 estimate D2E/DX2 !
! A9 L(1,2,7,6,-1) 170.9556 estimate D2E/DX2 !
! A10 L(1,2,7,6,-2) 180.0 estimate D2E/DX2 !
! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 !
! D2 D(4,1,2,6) -180.0 estimate D2E/DX2 !
! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 !
! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 !
! D5 D(1,2,3,7) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of optimizations in scan= 19
Number of steps in this run= 33 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.588325 0.000000 -1.238129
2 6 0 -0.234994 0.000000 0.076216
3 8 0 0.845073 0.000000 0.441538
4 1 0 0.131783 0.000000 -1.944912
5 1 0 -1.554375 0.000000 -1.522486
6 1 0 -1.127203 0.000000 0.736657
7 2 0 0.050436 0.000000 2.790781
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.361009 0.000000
3 O 2.208146 1.140178 0.000000
4 H 1.009008 2.054138 2.490768 0.000000
5 H 1.007031 2.072828 3.100764 1.738267 0.000000
6 H 2.046990 1.110053 1.994233 2.962407 2.299174
7 He 4.079231 2.729529 2.479998 4.736391 4.602140
6 7
6 H 0.000000
7 He 2.367754 0.000000
Symmetry turned off by external request.
Stoichiometry CH3HeNO
Framework group CS[SG(CH3HeNO)]
Deg. of freedom 11
Full point group CS NOp 2
Rotational constants (GHZ): 35.7898802 7.3179672 6.0756726
Standard basis: 6-311++G(d,p) (5D, 7F)
94 basis functions, 144 primitive gaussians, 97 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.4829815951 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 94 RedAO= T EigKep= 7.06D-04 NBF= 94
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 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=10932290.
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(RB3LYP) = -172.857984401 A.U. after 11 cycles
NFock= 11 Conv=0.35D-08 -V/T= 2.0019
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -19.10378 -14.34156 -10.27396 -1.09338 -0.91883
Alpha occ. eigenvalues -- -0.64623 -0.63129 -0.56709 -0.49513 -0.44134
Alpha occ. eigenvalues -- -0.43779 -0.29168 -0.27858
Alpha virt. eigenvalues -- -0.01598 0.00818 0.01725 0.03348 0.05950
Alpha virt. eigenvalues -- 0.06835 0.08743 0.10972 0.13073 0.13355
Alpha virt. eigenvalues -- 0.13871 0.17063 0.18482 0.19723 0.20258
Alpha virt. eigenvalues -- 0.23841 0.25942 0.28793 0.29154 0.35016
Alpha virt. eigenvalues -- 0.36024 0.44461 0.50285 0.52019 0.52293
Alpha virt. eigenvalues -- 0.63075 0.65964 0.71779 0.75795 0.78550
Alpha virt. eigenvalues -- 0.89575 0.93352 1.01919 1.06903 1.10025
Alpha virt. eigenvalues -- 1.10760 1.15233 1.15568 1.17202 1.26521
Alpha virt. eigenvalues -- 1.29635 1.32380 1.39054 1.47313 1.50465
Alpha virt. eigenvalues -- 1.55998 1.67745 1.69962 1.77788 1.78725
Alpha virt. eigenvalues -- 1.79972 1.95966 2.07007 2.31502 2.33717
Alpha virt. eigenvalues -- 2.40298 2.42874 2.53654 2.59320 2.73397
Alpha virt. eigenvalues -- 2.75956 2.81336 2.91576 2.92930 3.02726
Alpha virt. eigenvalues -- 3.21563 3.43057 3.49601 3.58200 3.72921
Alpha virt. eigenvalues -- 3.82053 3.86990 4.74475 4.91412 5.02573
Alpha virt. eigenvalues -- 5.19113 5.78575 6.20441 24.00007 35.59420
Alpha virt. eigenvalues -- 50.04528
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.908979 0.234871 -0.194180 0.340690 0.295266 -0.241229
2 C 0.234871 4.799210 0.427783 -0.013978 0.003360 0.423029
3 O -0.194180 0.427783 8.135903 0.013043 0.014771 -0.030761
4 H 0.340690 -0.013978 0.013043 0.402713 -0.013762 0.009657
5 H 0.295266 0.003360 0.014771 -0.013762 0.431190 0.024569
6 H -0.241229 0.423029 -0.030761 0.009657 0.024569 0.754717
7 He 0.000358 0.006967 -0.024629 0.000130 0.000475 0.006184
7
1 N 0.000358
2 C 0.006967
3 O -0.024629
4 H 0.000130
5 H 0.000475
6 H 0.006184
7 He 2.002056
Mulliken charges:
1
1 N -0.344756
2 C 0.118758
3 O -0.341931
4 H 0.261505
5 H 0.244131
6 H 0.053833
7 He 0.008460
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.160880
2 C 0.172591
3 O -0.341931
7 He 0.008460
Electronic spatial extent (au): <R**2>= 207.5197
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.7253 Y= 0.0000 Z= -2.1482 Tot= 3.4701
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.6790 YY= -20.1563 ZZ= -15.8705
XY= 0.0000 XZ= -0.4235 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4437 YY= -1.9211 ZZ= 2.3648
XY= 0.0000 XZ= -0.4235 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -2.7025 YYY= 0.0000 ZZZ= -2.5188 XYY= 2.3489
XXY= 0.0000 XXZ= -2.1040 XZZ= -0.3475 YZZ= 0.0000
YYZ= 4.1991 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -64.7667 YYYY= -19.9510 ZZZZ= -134.3123 XXXY= 0.0000
XXXZ= -13.4582 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -19.0510
ZZZY= 0.0000 XXYY= -15.9845 XXZZ= -31.1000 YYZZ= -31.2159
XXYZ= 0.0000 YYXZ= -7.9692 ZZXY= 0.0000
N-N= 8.148298159507D+01 E-N=-5.686899666505D+02 KE= 1.725385267234D+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 -0.010477607 0.000000000 -0.011318474
2 6 -0.117857225 0.000000000 -0.042829851
3 8 0.130726691 0.000000000 0.049700616
4 1 -0.000153514 0.000000000 -0.000043666
5 1 0.000412535 0.000000000 -0.000647664
6 1 -0.001824374 0.000000000 0.001919573
7 2 -0.000826507 0.000000000 0.003219466
-------------------------------------------------------------------
Cartesian Forces: Max 0.130726691 RMS 0.041139082
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.130123983 RMS 0.028410580
Search for a local minimum.
Step number 1 out of a maximum of 33 on scan point 1 out of 19
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02036 0.02208 0.02208 0.02730 0.05423
Eigenvalues --- 0.13771 0.16000 0.16000 0.31732 0.46139
Eigenvalues --- 0.46473 0.52744 1.079231000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.47775115D-02 EMin= 2.03604051D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03357608 RMS(Int)= 0.00072760
Iteration 2 RMS(Cart)= 0.00047874 RMS(Int)= 0.00009219
Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009219
Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00004409
Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00004658
Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00005202
Iteration 4 RMS(Cart)= 0.00000899 RMS(Int)= 0.00005854
Iteration 5 RMS(Cart)= 0.00000778 RMS(Int)= 0.00006516
Iteration 6 RMS(Cart)= 0.00000674 RMS(Int)= 0.00007141
Iteration 7 RMS(Cart)= 0.00000583 RMS(Int)= 0.00007712
Iteration 8 RMS(Cart)= 0.00000505 RMS(Int)= 0.00008224
Iteration 9 RMS(Cart)= 0.00000437 RMS(Int)= 0.00008678
Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00009077
Iteration 11 RMS(Cart)= 0.00000327 RMS(Int)= 0.00009428
Iteration 12 RMS(Cart)= 0.00000283 RMS(Int)= 0.00009734
Iteration 13 RMS(Cart)= 0.00000245 RMS(Int)= 0.00010001
Iteration 14 RMS(Cart)= 0.00000212 RMS(Int)= 0.00010233
Iteration 15 RMS(Cart)= 0.00000183 RMS(Int)= 0.00010435
Iteration 16 RMS(Cart)= 0.00000159 RMS(Int)= 0.00010611
Iteration 17 RMS(Cart)= 0.00000137 RMS(Int)= 0.00010763
Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00010896
Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.00011010
Iteration 20 RMS(Cart)= 0.00000089 RMS(Int)= 0.00011110
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57193 0.01425 0.00000 0.02628 0.02628 2.59822
R2 1.90675 -0.00008 0.00000 -0.00017 -0.00017 1.90658
R3 1.90301 -0.00021 0.00000 -0.00044 -0.00044 1.90257
R4 2.15462 0.13012 0.00000 0.09704 0.09679 2.25142
R5 2.09770 -0.00258 0.00000 0.00617 0.00623 2.10393
R6 5.15806 0.01075 0.00000 0.04054 0.04115 5.19921
R7 4.68652 -0.00475 0.00000 0.00000 0.00000 4.68651
R8 4.47441 0.00324 0.00000 0.01172 0.01178 4.48618
A1 2.08424 -0.00029 0.00000 -0.00167 -0.00167 2.08256
A2 2.11968 0.00085 0.00000 0.00486 0.00486 2.12454
A3 2.07927 -0.00056 0.00000 -0.00318 -0.00318 2.07608
A4 2.15957 0.01100 0.00000 0.04722 0.04717 2.20674
A5 1.94540 -0.00096 0.00000 -0.01830 -0.01821 1.92718
A6 2.17821 -0.01004 0.00000 -0.02892 -0.02896 2.14926
A7 1.57079 -0.02007 0.00000 0.00000 -0.00001 1.57077
A8 0.84673 0.02508 0.00000 0.01416 0.01390 0.86063
A9 2.98374 -0.00426 0.00000 -0.03013 -0.03026 2.95347
A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.106666 0.000450 NO
RMS Force 0.027187 0.000300 NO
Maximum Displacement 0.094119 0.001800 NO
RMS Displacement 0.033643 0.001200 NO
Predicted change in Energy=-7.513688D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.601000 0.000000 -1.253292
2 6 0 -0.221647 0.000000 0.068256
3 8 0 0.894878 0.000000 0.483950
4 1 0 0.108189 0.000000 -1.970907
5 1 0 -1.570183 0.000000 -1.525913
6 1 0 -1.117364 0.000000 0.729499
7 2 0 0.029522 0.000000 2.808071
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.374917 0.000000
3 O 2.292523 1.191398 0.000000
4 H 1.008921 2.065666 2.577830 0.000000
5 H 1.006796 2.088043 3.180578 1.736362 0.000000
6 H 2.048924 1.113352 2.027169 2.965497 2.300419
7 He 4.110015 2.751304 2.479996 4.779626 4.619791
6 7
6 H 0.000000
7 He 2.373987 0.000000
Symmetry turned off by external request.
Stoichiometry CH3HeNO
Framework group C1[X(CH3HeNO)]
Deg. of freedom 15
Full point group C1 NOp 1
Rotational constants (GHZ): 33.9890054 7.0697445 5.8524331
Standard basis: 6-311++G(d,p) (5D, 7F)
94 basis functions, 144 primitive gaussians, 97 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.6750807782 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 94 RedAO= T EigKep= 7.11D-04 NBF= 94
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94
Initial guess from the checkpoint file: "FormHe_dst90.chk"
B after Tr= 0.022845 0.000000 0.013527
Rot= 0.999999 0.000000 0.001119 0.000000 Ang= 0.13 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= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 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=10932290.
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(RB3LYP) = -172.866049562 A.U. after 10 cycles
NFock= 10 Conv=0.16D-08 -V/T= 2.0036
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 0.006879226 0.000000000 0.005987685
2 6 -0.036520715 0.000000001 -0.013991516
3 8 0.027549002 0.000000000 0.004150706
4 1 0.000010113 0.000000000 -0.000672278
5 1 0.000207936 0.000000000 0.001272212
6 1 0.002840263 0.000000000 -0.000017537
7 2 -0.000965824 0.000000000 0.003270729
-------------------------------------------------------------------
Cartesian Forces: Max 0.036520715 RMS 0.010714229
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.025211296 RMS 0.005934949
Search for a local minimum.
Step number 2 out of a maximum of 33 on scan point 1 out of 19
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.07D-03 DEPred=-7.51D-03 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8502D-01
Trust test= 1.07D+00 RLast= 1.28D-01 DXMaxT set to 3.85D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01986 0.02208 0.02208 0.02786 0.05421
Eigenvalues --- 0.14544 0.15998 0.16048 0.31783 0.46138
Eigenvalues --- 0.46469 0.54185 0.858961000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-7.71802545D-04 EMin= 1.98628095D-02
Quartic linear search produced a step of 0.19797.
Iteration 1 RMS(Cart)= 0.00966501 RMS(Int)= 0.00009356
Iteration 2 RMS(Cart)= 0.00011984 RMS(Int)= 0.00002560
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560
Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00001526
Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00001612
Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00001802
Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00002031
Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00002264
Iteration 6 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002484
Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00002685
Iteration 8 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002865
Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003025
Iteration 10 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003166
Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00003290
Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003399
Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003493
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.59822 -0.00829 0.00520 -0.02120 -0.01600 2.58222
R2 1.90658 0.00048 -0.00003 0.00127 0.00124 1.90782
R3 1.90257 -0.00054 -0.00009 -0.00136 -0.00145 1.90112
R4 2.25142 0.02521 0.01916 0.01166 0.03074 2.28216
R5 2.10393 -0.00318 0.00123 -0.00873 -0.00748 2.09645
R6 5.19921 0.00204 0.00815 0.00506 0.01339 5.21260
R7 4.68651 0.00227 0.00000 0.00000 0.00000 4.68651
R8 4.48618 0.00038 0.00233 0.01227 0.01462 4.50081
A1 2.08256 0.00134 -0.00033 0.00993 0.00960 2.09216
A2 2.12454 -0.00178 0.00096 -0.01319 -0.01222 2.11231
A3 2.07608 0.00045 -0.00063 0.00326 0.00263 2.07871
A4 2.20674 -0.00311 0.00934 -0.02808 -0.01875 2.18799
A5 1.92718 0.00384 -0.00361 0.02699 0.02341 1.95059
A6 2.14926 -0.00073 -0.00573 0.00109 -0.00466 2.14460
A7 1.57077 -0.00538 0.00000 0.00000 0.00000 1.57077
A8 0.86063 0.00425 0.00275 -0.00017 0.00251 0.86315
A9 2.95347 0.00292 -0.00599 0.03010 0.02407 2.97754
A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.019970 0.000450 NO
RMS Force 0.005569 0.000300 NO
Maximum Displacement 0.032966 0.001800 NO
RMS Displacement 0.009671 0.001200 NO
Predicted change in Energy=-6.013110D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.597620 0.000000 -1.253289
2 6 0 -0.239092 0.000000 0.065288
3 8 0 0.894646 0.000000 0.481334
4 1 0 0.115220 0.000000 -1.968203
5 1 0 -1.565566 0.000000 -1.527469
6 1 0 -1.125417 0.000000 0.732506
7 2 0 0.040224 0.000000 2.809497
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.366451 0.000000
3 O 2.288182 1.207666 0.000000
4 H 1.009576 2.064127 2.570552 0.000000
5 H 1.006028 2.072778 3.176150 1.737609 0.000000
6 H 2.054739 1.109393 2.035619 2.972038 2.302437
7 He 4.112551 2.758387 2.479996 4.778288 4.624698
6 7
6 H 0.000000
7 He 2.381725 0.000000
Symmetry turned off by external request.
Stoichiometry CH3HeNO
Framework group C1[X(CH3HeNO)]
Deg. of freedom 15
Full point group C1 NOp 1
Rotational constants (GHZ): 33.8870355 7.0713652 5.8505117
Standard basis: 6-311++G(d,p) (5D, 7F)
94 basis functions, 144 primitive gaussians, 97 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.5187708885 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 94 RedAO= T EigKep= 7.06D-04 NBF= 94
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94
Initial guess from the checkpoint file: "FormHe_dst90.chk"
B after Tr= -0.004185 0.000000 -0.002316
Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 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= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 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=10932290.
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(RB3LYP) = -172.866768332 A.U. after 9 cycles
NFock= 9 Conv=0.36D-08 -V/T= 2.0038
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 0.002004038 0.000000001 0.003430196
2 6 -0.006278614 -0.000000005 -0.004736392
3 8 0.004241162 0.000000002 -0.002005585
4 1 -0.000037008 0.000000000 0.000602541
5 1 -0.000489091 0.000000000 -0.000271096
6 1 0.001555274 0.000000002 -0.000340680
7 2 -0.000995762 0.000000000 0.003321016
-------------------------------------------------------------------
Cartesian Forces: Max 0.006278614 RMS 0.002338899
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.004017442 RMS 0.001309823
Search for a local minimum.
Step number 3 out of a maximum of 33 on scan point 1 out of 19
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -7.19D-04 DEPred=-6.01D-04 R= 1.20D+00
TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 6.4753D-01 1.7515D-01
Trust test= 1.20D+00 RLast= 5.84D-02 DXMaxT set to 3.85D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02026 0.02208 0.02208 0.02750 0.05485
Eigenvalues --- 0.14711 0.15994 0.16799 0.30966 0.45553
Eigenvalues --- 0.46266 0.46868 0.781701000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.83579195D-05 EMin= 2.02625300D-02
Quartic linear search produced a step of 0.22507.
Iteration 1 RMS(Cart)= 0.00454414 RMS(Int)= 0.00001509
Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000230
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230
Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000366
Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000387
Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000434
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.58222 -0.00402 -0.00360 -0.00570 -0.00931 2.57291
R2 1.90782 -0.00045 0.00028 -0.00141 -0.00113 1.90669
R3 1.90112 0.00055 -0.00033 0.00166 0.00134 1.90245
R4 2.28216 0.00303 0.00692 -0.00036 0.00655 2.28871
R5 2.09645 -0.00148 -0.00168 -0.00379 -0.00548 2.09097
R6 5.21260 0.00122 0.00301 -0.00016 0.00287 5.21547
R7 4.68651 0.00250 0.00000 0.00000 0.00000 4.68651
R8 4.50081 -0.00016 0.00329 -0.00427 -0.00097 4.49983
A1 2.09216 -0.00059 0.00216 -0.00607 -0.00391 2.08825
A2 2.11231 0.00041 -0.00275 0.00534 0.00259 2.11490
A3 2.07871 0.00017 0.00059 0.00073 0.00132 2.08003
A4 2.18799 -0.00088 -0.00422 -0.00036 -0.00458 2.18341
A5 1.95059 0.00098 0.00527 0.00253 0.00781 1.95840
A6 2.14460 -0.00009 -0.00105 -0.00217 -0.00323 2.14137
A7 1.57077 -0.00115 0.00000 0.00000 0.00000 1.57077
A8 0.86315 0.00006 0.00057 -0.00102 -0.00046 0.86269
A9 2.97754 0.00027 0.00542 0.00030 0.00571 2.98325
A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.004017 0.000450 NO
RMS Force 0.001200 0.000300 NO
Maximum Displacement 0.013140 0.001800 NO
RMS Displacement 0.004547 0.001200 NO
Predicted change in Energy=-4.238518D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.598250 0.000000 -1.251436
2 6 0 -0.244477 0.000000 0.063326
3 8 0 0.893325 0.000000 0.478353
4 1 0 0.118826 0.000000 -1.961249
5 1 0 -1.565429 0.000000 -1.530865
6 1 0 -1.125035 0.000000 0.733363
7 2 0 0.043434 0.000000 2.808173
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.361527 0.000000
3 O 2.284068 1.211132 0.000000
4 H 1.008976 2.056913 2.559591 0.000000
5 H 1.006735 2.070352 3.175284 1.738374 0.000000
6 H 2.053517 1.106495 2.034406 2.967848 2.306659
7 He 4.110011 2.759906 2.479996 4.770018 4.627710
6 7
6 H 0.000000
7 He 2.381209 0.000000
Symmetry turned off by external request.
Stoichiometry CH3HeNO
Framework group C1[X(CH3HeNO)]
Deg. of freedom 15
Full point group C1 NOp 1
Rotational constants (GHZ): 33.8876984 7.0866045 5.8609591
Standard basis: 6-311++G(d,p) (5D, 7F)
94 basis functions, 144 primitive gaussians, 97 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.5646050220 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 94 RedAO= T EigKep= 7.02D-04 NBF= 94
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94
Initial guess from the checkpoint file: "FormHe_dst90.chk"
B after Tr= -0.002597 0.000000 -0.001560
Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg.
Keep R1 ints in memory in canonical form, NReq=10932290.
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(RB3LYP) = -172.866815727 A.U. after 9 cycles
NFock= 9 Conv=0.16D-08 -V/T= 2.0038
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 -0.000257162 -0.000000004 0.000670372
2 6 0.000401976 0.000000019 -0.001078391
3 8 0.000377123 -0.000000007 -0.003007629
4 1 0.000195408 0.000000000 0.000022179
5 1 0.000102489 -0.000000001 -0.000172401
6 1 0.000179167 -0.000000006 0.000233686
7 2 -0.000999002 0.000000000 0.003332183
-------------------------------------------------------------------
Cartesian Forces: Max 0.003332183 RMS 0.001053230
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002542317 RMS 0.000636518
Search for a local minimum.
Step number 4 out of a maximum of 33 on scan point 1 out of 19
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 4
DE= -4.74D-05 DEPred=-4.24D-05 R= 1.12D+00
TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 6.4753D-01 5.3714D-02
Trust test= 1.12D+00 RLast= 1.79D-02 DXMaxT set to 3.85D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02035 0.02208 0.02208 0.02739 0.05476
Eigenvalues --- 0.13174 0.16002 0.17473 0.31262 0.44771
Eigenvalues --- 0.46337 0.46799 0.770991000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.68587216D-06 EMin= 2.03462582D-02
Quartic linear search produced a step of 0.09217.
Iteration 1 RMS(Cart)= 0.00146774 RMS(Int)= 0.00000178
Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000024
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024
Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000245
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57291 -0.00051 -0.00086 -0.00041 -0.00127 2.57165
R2 1.90669 0.00012 -0.00010 0.00037 0.00026 1.90695
R3 1.90245 -0.00005 0.00012 -0.00021 -0.00009 1.90236
R4 2.28871 -0.00069 0.00060 -0.00061 -0.00001 2.28870
R5 2.09097 0.00005 -0.00050 0.00035 -0.00015 2.09082
R6 5.21547 0.00108 0.00026 -0.00027 0.00000 5.21547
R7 4.68651 0.00254 0.00000 0.00000 0.00000 4.68651
R8 4.49983 -0.00020 -0.00009 -0.00317 -0.00326 4.49658
A1 2.08825 -0.00032 -0.00036 -0.00182 -0.00218 2.08608
A2 2.11490 0.00034 0.00024 0.00208 0.00232 2.11722
A3 2.08003 -0.00003 0.00012 -0.00026 -0.00014 2.07989
A4 2.18341 -0.00040 -0.00042 -0.00014 -0.00056 2.18285
A5 1.95840 0.00029 0.00072 0.00143 0.00215 1.96055
A6 2.14137 0.00011 -0.00030 -0.00128 -0.00158 2.13979
A7 1.57077 -0.00044 0.00000 0.00000 0.00000 1.57077
A8 0.86269 -0.00037 -0.00004 -0.00009 -0.00014 0.86255
A9 2.98325 -0.00029 0.00053 0.00004 0.00056 2.98381
A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000513 0.000450 NO
RMS Force 0.000181 0.000300 YES
Maximum Displacement 0.003643 0.001800 NO
RMS Displacement 0.001468 0.001200 NO
Predicted change in Energy=-1.691494D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.598922 0.000000 -1.251112
2 6 0 -0.245358 0.000000 0.063012
3 8 0 0.892663 0.000000 0.477428
4 1 0 0.119815 0.000000 -1.959441
5 1 0 -1.565398 0.000000 -1.532793
6 1 0 -1.124430 0.000000 0.734866
7 2 0 0.044024 0.000000 2.807705
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.360856 0.000000
3 O 2.283129 1.211129 0.000000
4 H 1.009115 2.055156 2.556487 0.000000
5 H 1.006688 2.071014 3.175383 1.738382 0.000000
6 H 2.054329 1.106416 2.033456 2.967733 2.310136
7 He 4.109425 2.759906 2.479996 4.767749 4.629273
6 7
6 H 0.000000
7 He 2.379485 0.000000
Symmetry turned off by external request.
Stoichiometry CH3HeNO
Framework group C1[X(CH3HeNO)]
Deg. of freedom 15
Full point group C1 NOp 1
Rotational constants (GHZ): 33.9000426 7.0899172 5.8635943
Standard basis: 6-311++G(d,p) (5D, 7F)
94 basis functions, 144 primitive gaussians, 97 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.5812340186 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 94 RedAO= T EigKep= 7.02D-04 NBF= 94
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94
Initial guess from the checkpoint file: "FormHe_dst90.chk"
B after Tr= -0.000880 0.000000 -0.000492
Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= 0.01 deg.
Keep R1 ints in memory in canonical form, NReq=10932290.
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(RB3LYP) = -172.866817816 A.U. after 8 cycles
NFock= 8 Conv=0.20D-08 -V/T= 2.0038
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 -0.000144380 0.000000014 0.000086023
2 6 0.000412360 -0.000000063 -0.000474012
3 8 0.000616610 0.000000024 -0.002977102
4 1 0.000057579 0.000000000 0.000014687
5 1 0.000037900 0.000000003 -0.000057896
6 1 0.000016072 0.000000021 0.000075345
7 2 -0.000996142 0.000000000 0.003332955
-------------------------------------------------------------------
Cartesian Forces: Max 0.003332955 RMS 0.001018436
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002546694 RMS 0.000606886
Search for a local minimum.
Step number 5 out of a maximum of 33 on scan point 1 out of 19
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 5
DE= -2.09D-06 DEPred=-1.69D-06 R= 1.24D+00
TightC=F SS= 1.41D+00 RLast= 5.50D-03 DXNew= 6.4753D-01 1.6487D-02
Trust test= 1.24D+00 RLast= 5.50D-03 DXMaxT set to 3.85D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.02035 0.02208 0.02208 0.02736 0.04977
Eigenvalues --- 0.11706 0.16008 0.17003 0.31648 0.46170
Eigenvalues --- 0.46663 0.47586 0.734631000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-3.95555924D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.31103 -0.31103
Iteration 1 RMS(Cart)= 0.00052110 RMS(Int)= 0.00000031
Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021
Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000200
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57165 -0.00003 -0.00039 0.00025 -0.00014 2.57151
R2 1.90695 0.00003 0.00008 0.00000 0.00009 1.90704
R3 1.90236 -0.00002 -0.00003 -0.00002 -0.00005 1.90231
R4 2.28870 -0.00048 0.00000 -0.00023 -0.00023 2.28847
R5 2.09082 0.00008 -0.00005 0.00015 0.00010 2.09092
R6 5.21547 0.00102 0.00000 -0.00010 -0.00010 5.21537
R7 4.68651 0.00255 0.00000 0.00000 0.00000 4.68651
R8 4.49658 -0.00011 -0.00101 -0.00020 -0.00121 4.49536
A1 2.08608 -0.00010 -0.00068 -0.00022 -0.00090 2.08517
A2 2.11722 0.00011 0.00072 0.00026 0.00098 2.11819
A3 2.07989 -0.00001 -0.00004 -0.00003 -0.00007 2.07982
A4 2.18285 -0.00033 -0.00017 0.00010 -0.00007 2.18278
A5 1.96055 0.00011 0.00067 -0.00010 0.00057 1.96111
A6 2.13979 0.00022 -0.00049 0.00000 -0.00050 2.13929
A7 1.57077 -0.00051 0.00000 0.00000 0.00000 1.57078
A8 0.86255 -0.00030 -0.00004 0.00000 -0.00004 0.86250
A9 2.98381 -0.00038 0.00017 -0.00014 0.00003 2.98384
A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000148 0.000450 YES
RMS Force 0.000054 0.000300 YES
Maximum Displacement 0.001466 0.001800 YES