Log. File1Boat
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73980/Gau-23985.inp -scrdir=/home/scan-user-1/run/73980/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23986.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 C.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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
7-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3979487.cx1b/rwf
------------------------------------------
# opt=qst2 freq hf/3-21g geom=connectivity
------------------------------------------
1/5=1,18=20,27=202,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=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//1,2,3,16;
1/5=1,18=20,27=202/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/5=1,18=20,27=202/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.88112 0.44553 -0.14921
C -2.99807 -0.22515 0.13518
H -1.89649 1.5368 -0.11672
H -3.03127 -1.31301 0.11767
H -3.9234 0.28381 0.39201
C -0.5594 -0.17858 -0.50435
C 0.5594 0.17858 0.50435
H -0.2436 0.16068 -1.50163
H -0.6682 -1.26958 -0.56283
H 0.6682 1.26958 0.56283
H 0.2436 -0.16068 1.50163
C 1.88112 -0.44553 0.14921
C 2.99807 0.22515 -0.13518
H 1.89649 -1.5368 0.11672
H 3.9234 -0.28381 -0.39201
H 3.03127 1.31301 -0.11767
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 1.88112 -0.44553 0.14921
C 0.5594 0.17858 0.50435
H 1.89649 -1.5368 0.11672
H 0.6682 1.26958 0.56283
H 0.2436 -0.16068 1.50163
C 2.99807 0.22515 -0.13518
C -2.99807 -0.22515 0.13518
H 3.9234 -0.28381 -0.39201
H 3.03127 1.31301 -0.11767
H -3.03127 -1.31301 0.11767
H -3.9234 0.28381 0.39201
C -1.88112 0.44553 -0.14921
C -0.5594 -0.17858 -0.50435
H -1.89649 1.5368 -0.11672
H -0.2436 0.16068 -1.50163
H -0.6682 -1.26958 -0.56283
Iteration 1 RMS(Cart)= 0.14462707 RMS(Int)= 1.09124652
Iteration 2 RMS(Cart)= 0.13076706 RMS(Int)= 1.04922643
Iteration 3 RMS(Cart)= 0.11065054 RMS(Int)= 1.01583630
Iteration 4 RMS(Cart)= 0.09193614 RMS(Int)= 0.99103099
Iteration 5 RMS(Cart)= 0.07289842 RMS(Int)= 0.97194016
Iteration 6 RMS(Cart)= 0.06518217 RMS(Int)= 0.95692069
Iteration 7 RMS(Cart)= 0.05933079 RMS(Int)= 0.94535144
Iteration 8 RMS(Cart)= 0.05456974 RMS(Int)= 0.93620403
Iteration 9 RMS(Cart)= 0.05167094 RMS(Int)= 0.92895571
Iteration 10 RMS(Cart)= 0.04901140 RMS(Int)= 0.92278135
Iteration 11 RMS(Cart)= 0.05565833 RMS(Int)= 0.90210197
Iteration 12 RMS(Cart)= 0.04469654 RMS(Int)= 0.89015673
Iteration 13 RMS(Cart)= 0.04931110 RMS(Int)= 0.86136504
Iteration 14 RMS(Cart)= 0.04500693 RMS(Int)= 0.84344999
Iteration 15 RMS(Cart)= 0.04209958 RMS(Int)= 0.83214090
Iteration 16 RMS(Cart)= 0.03962852 RMS(Int)= 0.82465286
Iteration 17 RMS(Cart)= 0.02454082 RMS(Int)= 0.81955383
Iteration 18 RMS(Cart)= 0.00809503 RMS(Int)= 0.81588165
Iteration 19 RMS(Cart)= 0.00521008 RMS(Int)= 0.81302038
Iteration 20 RMS(Cart)= 0.00389762 RMS(Int)= 0.81073504
Iteration 21 RMS(Cart)= 0.00308524 RMS(Int)= 0.80888908
Iteration 22 RMS(Cart)= 0.00249168 RMS(Int)= 0.80739038
Iteration 23 RMS(Cart)= 0.00202680 RMS(Int)= 0.80617071
Iteration 24 RMS(Cart)= 0.00165297 RMS(Int)= 0.80517694
Iteration 25 RMS(Cart)= 0.00134934 RMS(Int)= 0.80436672
Iteration 26 RMS(Cart)= 0.00110182 RMS(Int)= 0.80370592
Iteration 27 RMS(Cart)= 0.00089977 RMS(Int)= 0.80316686
Iteration 28 RMS(Cart)= 0.00073475 RMS(Int)= 0.80272703
Iteration 29 RMS(Cart)= 0.00059998 RMS(Int)= 0.80236814
Iteration 30 RMS(Cart)= 0.00048991 RMS(Int)= 0.80207526
Iteration 31 RMS(Cart)= 0.00040001 RMS(Int)= 0.80183623
Iteration 32 RMS(Cart)= 0.00032660 RMS(Int)= 0.80164114
Iteration 33 RMS(Cart)= 0.00026665 RMS(Int)= 0.80148191
Iteration 34 RMS(Cart)= 0.00021770 RMS(Int)= 0.80135195
Iteration 35 RMS(Cart)= 0.00017774 RMS(Int)= 0.80124586
Iteration 36 RMS(Cart)= 0.00014511 RMS(Int)= 0.80115927
Iteration 37 RMS(Cart)= 0.00011846 RMS(Int)= 0.80108859
Iteration 38 RMS(Cart)= 0.00009671 RMS(Int)= 0.80103089
Iteration 39 RMS(Cart)= 0.00007895 RMS(Int)= 0.80098379
Iteration 40 RMS(Cart)= 0.00006446 RMS(Int)= 0.80094534
Iteration 41 RMS(Cart)= 0.00005262 RMS(Int)= 0.80091395
Iteration 42 RMS(Cart)= 0.00004296 RMS(Int)= 0.80088833
Iteration 43 RMS(Cart)= 0.00003507 RMS(Int)= 0.80086742
Iteration 44 RMS(Cart)= 0.00002863 RMS(Int)= 0.80085034
Iteration 45 RMS(Cart)= 0.00002337 RMS(Int)= 0.80083640
Iteration 46 RMS(Cart)= 0.00001908 RMS(Int)= 0.80082503
Iteration 47 RMS(Cart)= 0.00001557 RMS(Int)= 0.80081574
Iteration 48 RMS(Cart)= 0.00001271 RMS(Int)= 0.80080816
Iteration 49 RMS(Cart)= 0.00001038 RMS(Int)= 0.80080197
Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80079691
Iteration 51 RMS(Cart)= 0.00000692 RMS(Int)= 0.80079279
Iteration 52 RMS(Cart)= 0.00000565 RMS(Int)= 0.80078942
Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80078667
Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078443
Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80078260
Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80078110
Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80077988
Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077888
Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077807
Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077740
Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077686
Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077642
Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077606
Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077576
Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077552
Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077533
Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077517
Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077503
Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077493
Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077484
Var Old X New X DQ Goal DQ Act. Rel. Err. Overall
1 2.5200 2.7283 0.1613 0.2083 1.2915
2 2.0633 2.0633 0.0000 0.0000
3 2.8425 2.7283 -0.1613 -0.1143 0.7085
4 2.0570 2.0659 0.0089 0.0089
5 2.0538 2.0660 0.0122 0.0122 1.0000
6 11.3745 7.1140 -4.2244 -4.2605 1.0085
7 2.9256 7.1140 4.2244 4.1884 0.9915
8 2.0782 2.0660 -0.0122 -0.0122 1.0000
9 2.0749 2.0659 -0.0089 -0.0089
10 2.0749 2.0659 -0.0089 -0.0089
11 2.0782 2.0660 -0.0122 -0.0122 1.0000
12 2.8425 2.7283 -0.1613 -0.1143 0.7085
13 2.5200 2.7283 0.1613 0.2083 1.2915
14 2.0633 2.0633 0.0000 0.0000
15 2.0538 2.0660 0.0122 0.0122 1.0000
16 2.0570 2.0659 0.0089 0.0089
17 2.0766 1.9860 -0.0284 -0.0906 3.1902
18 2.1867 2.2110 0.0000 0.0243
19 2.0198 1.9860 0.0284 -0.0338 -1.1902
20 2.1232 2.2734 -0.1039 0.1502 -1.4449
21 2.1270 1.9072 -0.1055 -0.2199 2.0842
22 0.4915 0.9627 0.7375 0.4712 0.6389
23 2.0329 2.1026 -0.0857 0.0697 -0.8135
24 1.6754 1.6315 0.1188 -0.0439 -0.3695
25 2.5387 2.1735 -0.3252 -0.3652 1.1229
26 1.9665 0.9627 -0.7375 -1.0038 1.3611
27 1.9160 1.9072 0.1055 -0.0089 -0.0842
28 1.9154 2.2734 0.1039 0.3580 3.4449
29 1.8883 2.1735 0.3252 0.2852 0.8771
30 1.9130 1.6315 -0.1188 -0.2815 2.3695
31 1.8616 2.1026 0.0857 0.2411 2.8135
32 1.9130 1.6315 -0.1188 -0.2815 2.3695
33 1.8883 2.1735 0.3252 0.2852 0.8771
34 1.9665 0.9627 -0.7375 -1.0038 1.3611
35 1.8616 2.1026 0.0857 0.2411 2.8135
36 1.9154 2.2734 0.1039 0.3580 3.4449
37 1.9160 1.9072 0.1055 -0.0089 -0.0842
38 2.1867 2.2110 0.0000 0.0243
39 2.0198 1.9860 0.0284 -0.0338 -1.1902
40 2.0766 1.9860 -0.0284 -0.0906 3.1902
41 0.4915 0.9627 0.7375 0.4712 0.6389
42 2.5387 2.1735 -0.3252 -0.3652 1.1229
43 1.6754 1.6315 0.1188 -0.0439 -0.3695
44 2.1270 1.9072 -0.1055 -0.2199 2.0842
45 2.1232 2.2734 -0.1039 0.1502 -1.4449
46 2.0329 2.1026 -0.0857 0.0697 -0.8135
47 -3.1397 -2.6226 3.1136 0.5172 0.1661
48 0.0067 0.5142 0.5200 0.5075 0.9759
49 -2.6697 -1.5668 0.8054 1.1029 1.3695
50 -0.0125 0.0201 -0.0278 0.0326 -1.1703
51 3.1340 -3.1263 -2.6214 -6.2603 2.3882
52 0.4576 1.0759 0.8056 0.6183 0.7676
53 -2.0687 -1.0759 0.8056 0.9928 1.2324
54 2.1088 3.1263 -2.6214 1.0176 -0.3882
55 0.0681 -0.0201 -0.0278 -0.0882 3.1703
56 1.0590 1.5668 0.8054 0.5078 0.6305
57 -1.0467 -0.5142 0.5200 0.5325 1.0241
58 -3.0874 2.6226 3.1136 5.7100 1.8339
59 3.1416 3.1416 0.0000 0.0000
60 -2.4048 -1.5616 0.6924 0.8432 1.2178
61 0.3981 0.7280 0.3027 0.3299 1.0901
62 -0.3981 -0.7280 -0.3027 -0.3299 1.0901
63 0.3387 0.8519 0.3897 0.5132 1.3170
64 3.1416 3.1416 0.0000 0.0000
65 2.4048 1.5616 -0.6924 -0.8432 1.2178
66 3.1416 3.1416 0.0000 0.0000
67 -0.3387 -0.8519 -0.3897 -0.5132 1.3170
68 -1.0034 -0.7280 0.3027 0.2754 0.9099
69 1.0200 1.5616 0.6924 0.5416 0.7822
70 3.1416 3.1416 0.0000 0.0000
71 1.1181 0.8519 -0.3897 -0.2662 0.6830
72 3.1416 3.1416 0.0000 0.0000
73 -1.0200 -1.5616 -0.6924 -0.5416 0.7822
74 3.1416 3.1416 0.0000 0.0000
75 -1.1181 -0.8519 0.3897 0.2662 0.6830
76 1.0034 0.7280 -0.3027 -0.2754 0.9099
77 2.0687 1.0759 -0.8056 -0.9928 1.2324
78 -1.0590 -1.5668 -0.8054 -0.5078 0.6305
79 -0.0681 0.0201 0.0278 0.0882 3.1703
80 3.0874 -2.6226 -3.1136 -5.7100 1.8339
81 -2.1088 -3.1263 2.6214 -1.0176 -0.3882
82 1.0467 0.5142 -0.5200 -0.5325 1.0241
83 -0.4576 -1.0759 -0.8056 -0.6183 0.7676
84 -3.1340 3.1263 2.6214 6.2603 2.3882
85 0.0125 -0.0201 0.0278 -0.0326 -1.1703
86 2.6697 1.5668 -0.8054 -1.1029 1.3695
87 -0.0067 -0.5142 -0.5200 -0.5075 0.9759
88 3.1397 2.6226 -3.1136 -0.5172 0.1661
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition TS Reactant Product Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 !
! R2 R(1,3) 1.0919 1.0919 1.0919 estimate D2E/DX2 !
! R3 R(1,6) 1.4437 1.5042 1.3335 estimate D2E/DX2 !
! R4 R(2,4) 1.0932 1.0885 1.098 estimate D2E/DX2 !
! R5 R(2,5) 1.0933 1.0868 1.0997 estimate D2E/DX2 !
! R6 R(2,13) 3.7645 6.0191 1.5481 estimate D2E/DX2 !
! R7 R(6,7) 3.7645 1.5481 6.0191 estimate D2E/DX2 !
! R8 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 !
! R9 R(6,9) 1.0932 1.098 1.0885 estimate D2E/DX2 !
! R10 R(7,10) 1.0932 1.098 1.0885 estimate D2E/DX2 !
! R11 R(7,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 !
! R12 R(7,12) 1.4437 1.5042 1.3335 estimate D2E/DX2 !
! R13 R(12,13) 1.4437 1.3335 1.5042 estimate D2E/DX2 !
! R14 R(12,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 !
! R15 R(13,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 !
! R16 R(13,16) 1.0932 1.0885 1.098 estimate D2E/DX2 !
! A1 A(2,1,3) 113.7904 118.9815 115.7271 estimate D2E/DX2 !
! A2 A(2,1,6) 126.6815 125.2867 125.2867 estimate D2E/DX2 !
! A3 A(3,1,6) 113.7904 115.7271 118.9815 estimate D2E/DX2 !
! A4 A(1,2,4) 130.2555 121.6516 109.7419 estimate D2E/DX2 !
! A5 A(1,2,5) 109.2727 121.8701 109.7814 estimate D2E/DX2 !
! A6 A(1,2,13) 55.1581 28.1631 112.672 estimate D2E/DX2 !
! A7 A(4,2,5) 120.4713 116.4778 106.6601 estimate D2E/DX2 !
! A8 A(4,2,13) 93.4792 95.9939 109.6058 estimate D2E/DX2 !
! A9 A(5,2,13) 124.5334 145.459 108.1899 estimate D2E/DX2 !
! A10 A(1,6,7) 55.1581 112.672 28.1631 estimate D2E/DX2 !
! A11 A(1,6,8) 109.2727 109.7814 121.8701 estimate D2E/DX2 !
! A12 A(1,6,9) 130.2555 109.7419 121.6516 estimate D2E/DX2 !
! A13 A(7,6,8) 124.5334 108.1899 145.459 estimate D2E/DX2 !
! A14 A(7,6,9) 93.4792 109.6058 95.9939 estimate D2E/DX2 !
! A15 A(8,6,9) 120.4713 106.6601 116.4778 estimate D2E/DX2 !
! A16 A(6,7,10) 93.4792 109.6058 95.9939 estimate D2E/DX2 !
! A17 A(6,7,11) 124.5334 108.1899 145.459 estimate D2E/DX2 !
! A18 A(6,7,12) 55.1581 112.672 28.1631 estimate D2E/DX2 !
! A19 A(10,7,11) 120.4713 106.6601 116.4778 estimate D2E/DX2 !
! A20 A(10,7,12) 130.2555 109.7419 121.6516 estimate D2E/DX2 !
! A21 A(11,7,12) 109.2727 109.7814 121.8701 estimate D2E/DX2 !
! A22 A(7,12,13) 126.6815 125.2867 125.2867 estimate D2E/DX2 !
! A23 A(7,12,14) 113.7904 115.7271 118.9815 estimate D2E/DX2 !
! A24 A(13,12,14) 113.7904 118.9815 115.7271 estimate D2E/DX2 !
! A25 A(2,13,12) 55.1581 28.1631 112.672 estimate D2E/DX2 !
! A26 A(2,13,15) 124.5334 145.459 108.1899 estimate D2E/DX2 !
! A27 A(2,13,16) 93.4792 95.9939 109.6058 estimate D2E/DX2 !
! A28 A(12,13,15) 109.2727 121.8701 109.7814 estimate D2E/DX2 !
! A29 A(12,13,16) 130.2555 121.6516 109.7419 estimate D2E/DX2 !
! A30 A(15,13,16) 120.4713 116.4778 106.6601 estimate D2E/DX2 !
! D1 D(3,1,2,4) -150.2618 -179.8938 176.8944 estimate D2E/DX2 !
! D2 D(3,1,2,5) 29.4617 0.3843 59.9729 estimate D2E/DX2 !
! D3 D(3,1,2,13) -89.7683 -152.9621 -60.6754 estimate D2E/DX2 !
! D4 D(6,1,2,4) 1.1514 -0.714 -3.9021 estimate D2E/DX2 !
! D5 D(6,1,2,5) -179.1251 179.564 -120.8236 estimate D2E/DX2 !
! D6 D(6,1,2,13) 61.6449 26.2177 118.5281 estimate D2E/DX2 !
! D7 D(2,1,6,7) -61.6449 -118.5281 -26.2177 estimate D2E/DX2 !
! D8 D(2,1,6,8) 179.1251 120.8236 -179.564 estimate D2E/DX2 !
! D9 D(2,1,6,9) -1.1514 3.9021 0.714 estimate D2E/DX2 !
! D10 D(3,1,6,7) 89.7683 60.6754 152.9621 estimate D2E/DX2 !
! D11 D(3,1,6,8) -29.4617 -59.9729 -0.3843 estimate D2E/DX2 !
! D12 D(3,1,6,9) 150.2618 -176.8944 179.8938 estimate D2E/DX2 !
! D13 D(1,2,13,12) 180.0 180.0 180.0 estimate D2E/DX2 !
! D14 D(1,2,13,15) -89.4751 -137.7855 -58.4441 estimate D2E/DX2 !
! D15 D(1,2,13,16) 41.7141 22.81 57.4933 estimate D2E/DX2 !
! D16 D(4,2,13,12) -41.7141 -22.81 -57.4933 estimate D2E/DX2 !
! D17 D(4,2,13,15) 48.8108 19.4045 64.0626 estimate D2E/DX2 !
! D18 D(4,2,13,16) 180.0 180.0 180.0 estimate D2E/DX2 !
! D19 D(5,2,13,12) 89.4751 137.7855 58.4441 estimate D2E/DX2 !
! D20 D(5,2,13,15) 180.0 180.0 180.0 estimate D2E/DX2 !
! D21 D(5,2,13,16) -48.8108 -19.4045 -64.0626 estimate D2E/DX2 !
! D22 D(1,6,7,10) -41.7141 -57.4933 -22.81 estimate D2E/DX2 !
! D23 D(1,6,7,11) 89.4751 58.4441 137.7855 estimate D2E/DX2 !
! D24 D(1,6,7,12) 180.0 180.0 180.0 estimate D2E/DX2 !
! D25 D(8,6,7,10) 48.8108 64.0626 19.4045 estimate D2E/DX2 !
! D26 D(8,6,7,11) 180.0 180.0 180.0 estimate D2E/DX2 !
! D27 D(8,6,7,12) -89.4751 -58.4441 -137.7855 estimate D2E/DX2 !
! D28 D(9,6,7,10) 180.0 180.0 180.0 estimate D2E/DX2 !
! D29 D(9,6,7,11) -48.8108 -64.0626 -19.4045 estimate D2E/DX2 !
! D30 D(9,6,7,12) 41.7141 57.4933 22.81 estimate D2E/DX2 !
! D31 D(6,7,12,13) 61.6449 118.5281 26.2177 estimate D2E/DX2 !
! D32 D(6,7,12,14) -89.7683 -60.6754 -152.9621 estimate D2E/DX2 !
! D33 D(10,7,12,13) 1.1514 -3.9021 -0.714 estimate D2E/DX2 !
! D34 D(10,7,12,14) -150.2618 176.8944 -179.8938 estimate D2E/DX2 !
! D35 D(11,7,12,13) -179.1251 -120.8236 179.564 estimate D2E/DX2 !
! D36 D(11,7,12,14) 29.4617 59.9729 0.3843 estimate D2E/DX2 !
! D37 D(7,12,13,2) -61.6449 -26.2177 -118.5281 estimate D2E/DX2 !
! D38 D(7,12,13,15) 179.1251 -179.564 120.8236 estimate D2E/DX2 !
! D39 D(7,12,13,16) -1.1514 0.714 3.9021 estimate D2E/DX2 !
! D40 D(14,12,13,2) 89.7683 152.9621 60.6754 estimate D2E/DX2 !
! D41 D(14,12,13,15) -29.4617 -0.3843 -59.9729 estimate D2E/DX2 !
! D42 D(14,12,13,16) 150.2618 179.8938 -176.8944 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 98 maximum allowed number of steps= 100.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.266287 0.389296 -0.875892
2 6 0 -1.845379 -0.222947 0.296354
3 1 0 -1.121715 1.467619 -0.783740
4 1 0 -1.726594 -1.232930 0.697591
5 1 0 -2.483667 0.504276 0.805279
6 6 0 -0.380521 -0.237797 -1.828007
7 6 0 0.380521 0.237797 1.828007
8 1 0 -0.127022 0.480386 -2.612367
9 1 0 0.030125 -1.250739 -1.850033
10 1 0 -0.030125 1.250739 1.850033
11 1 0 0.127022 -0.480386 2.612367
12 6 0 1.266287 -0.389296 0.875892
13 6 0 1.845379 0.222947 -0.296354
14 1 0 1.121715 -1.467619 0.783740
15 1 0 2.483667 -0.504276 -0.805279
16 1 0 1.726594 1.232930 -0.697591
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.443728 0.000000
3 H 1.091866 2.132675 0.000000
4 H 2.306371 1.093237 3.138978 0.000000
5 H 2.078838 1.093283 2.303893 1.898063 0.000000
6 C 1.443728 2.580492 2.132675 3.029992 3.450810
7 C 3.169542 2.740962 3.254289 2.807278 3.052958
8 H 2.078838 3.450810 2.303893 4.055848 4.151463
9 H 2.306371 3.029992 3.138978 3.094635 4.055848
10 H 3.114618 2.807278 2.859259 3.220984 2.769221
11 H 3.855594 3.052958 4.109453 2.769221 3.324278
12 C 3.176300 3.169542 3.450371 3.114618 3.855594
13 C 3.169542 3.764547 3.254289 3.983277 4.475866
14 H 3.450371 3.254289 4.013176 2.859259 4.109453
15 H 3.855594 4.475866 4.109453 4.529442 5.318409
16 H 3.114618 3.983277 2.859259 4.466711 4.529442
6 7 8 9 10
6 C 0.000000
7 C 3.764547 0.000000
8 H 1.093283 4.475866 0.000000
9 H 1.093237 3.983277 1.898063 0.000000
10 H 3.983277 1.093237 4.529442 4.466711 0.000000
11 H 4.475866 1.093283 5.318409 4.529442 1.898063
12 C 3.169542 1.443728 3.855594 3.114618 2.306371
13 C 2.740962 2.580492 3.052958 2.807278 3.029992
14 H 3.254289 2.132675 4.109453 2.859259 3.138978
15 H 3.052958 3.450810 3.324278 2.769221 4.055848
16 H 2.807278 3.029992 2.769221 3.220984 3.094635
11 12 13 14 15
11 H 0.000000
12 C 2.078838 0.000000
13 C 3.450810 1.443728 0.000000
14 H 2.303893 1.091866 2.132675 0.000000
15 H 4.151463 2.078838 1.093283 2.303893 0.000000
16 H 4.055848 2.306371 1.093237 3.138978 1.898063
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.304192 1.558746 0.000000
2 6 0 0.304192 1.336295 -1.290246
3 1 0 -1.390312 1.446869 0.000000
4 1 0 1.296274 0.955698 -1.547317
5 1 0 -0.404446 1.612181 -2.075732
6 6 0 0.304192 1.336295 1.290246
7 6 0 -0.304192 -1.336295 -1.290246
8 1 0 -0.404446 1.612181 2.075732
9 1 0 1.296274 0.955698 1.547317
10 1 0 -1.296274 -0.955698 -1.547317
11 1 0 0.404446 -1.612181 -2.075732
12 6 0 0.304192 -1.558746 0.000000
13 6 0 -0.304192 -1.336295 1.290246
14 1 0 1.390312 -1.446869 0.000000
15 1 0 0.404446 -1.612181 2.075732
16 1 0 -1.296274 -0.955698 1.547317
---------------------------------------------------------------------
Rotational constants (GHZ): 4.0549206 2.8014855 1.8744102
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4528403543 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG)
(AU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU)
(BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG)
(AG) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG)
(BU)
The electronic state of the initial guess is 1-AG.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.501048606 A.U. after 11 cycles
Convg = 0.2501D-08 -V/T = 2.0065
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG)
(AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG)
(AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG)
(AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG)
(BU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18282
Alpha occ. eigenvalues -- -11.18251 -1.04917 -1.02593 -0.91543 -0.88797
Alpha occ. eigenvalues -- -0.74683 -0.74424 -0.62368 -0.62241 -0.61097
Alpha occ. eigenvalues -- -0.59909 -0.52413 -0.51081 -0.50665 -0.49941
Alpha occ. eigenvalues -- -0.41991 -0.32871 -0.23081
Alpha virt. eigenvalues -- 0.05434 0.17447 0.22118 0.25885 0.28476
Alpha virt. eigenvalues -- 0.28680 0.32511 0.33581 0.34735 0.35258
Alpha virt. eigenvalues -- 0.38467 0.38744 0.43318 0.49079 0.49358
Alpha virt. eigenvalues -- 0.55617 0.56696 0.86293 0.86544 0.93876
Alpha virt. eigenvalues -- 0.94053 0.97886 0.99890 1.00741 1.01283
Alpha virt. eigenvalues -- 1.04915 1.05351 1.09984 1.10233 1.16316
Alpha virt. eigenvalues -- 1.18915 1.24096 1.28031 1.28889 1.32186
Alpha virt. eigenvalues -- 1.32661 1.32893 1.36155 1.36189 1.40547
Alpha virt. eigenvalues -- 1.41061 1.53708 1.53888 1.54498 1.56337
Alpha virt. eigenvalues -- 1.64329 1.78539 1.89043 1.99075 2.20284
Alpha virt. eigenvalues -- 2.22401
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.185609 0.434452 0.402495 -0.028298 -0.063865 0.434452
2 C 0.434452 5.290230 -0.048766 0.381218 0.384652 -0.071513
3 H 0.402495 -0.048766 0.478111 0.001642 -0.002349 -0.048766
4 H -0.028298 0.381218 0.001642 0.437415 -0.019761 0.000023
5 H -0.063865 0.384652 -0.002349 -0.019761 0.490554 0.002800
6 C 0.434452 -0.071513 -0.048766 0.000023 0.002800 5.290230
7 C -0.009183 0.067720 0.000444 -0.000134 -0.000296 -0.007098
8 H -0.063865 0.002800 -0.002349 -0.000011 -0.000088 0.384652
9 H -0.028298 0.000023 0.001642 0.000613 -0.000011 0.381218
10 H 0.000366 -0.000134 0.000297 0.000025 0.000168 0.000023
11 H 0.000042 -0.000296 -0.000003 0.000168 -0.000017 -0.000003
12 C -0.018879 -0.009183 0.000318 0.000366 0.000042 -0.009183
13 C -0.009183 -0.007098 0.000444 0.000023 -0.000003 0.067720
14 H 0.000318 0.000444 0.000014 0.000297 -0.000003 0.000444
15 H 0.000042 -0.000003 -0.000003 -0.000001 0.000000 -0.000296
16 H 0.000366 0.000023 0.000297 0.000002 -0.000001 -0.000134
7 8 9 10 11 12
1 C -0.009183 -0.063865 -0.028298 0.000366 0.000042 -0.018879
2 C 0.067720 0.002800 0.000023 -0.000134 -0.000296 -0.009183
3 H 0.000444 -0.002349 0.001642 0.000297 -0.000003 0.000318
4 H -0.000134 -0.000011 0.000613 0.000025 0.000168 0.000366
5 H -0.000296 -0.000088 -0.000011 0.000168 -0.000017 0.000042
6 C -0.007098 0.384652 0.381218 0.000023 -0.000003 -0.009183
7 C 5.290230 -0.000003 0.000023 0.381218 0.384652 0.434452
8 H -0.000003 0.490554 -0.019761 -0.000001 0.000000 0.000042
9 H 0.000023 -0.019761 0.437415 0.000002 -0.000001 0.000366
10 H 0.381218 -0.000001 0.000002 0.437415 -0.019761 -0.028298
11 H 0.384652 0.000000 -0.000001 -0.019761 0.490554 -0.063865
12 C 0.434452 0.000042 0.000366 -0.028298 -0.063865 5.185609
13 C -0.071513 -0.000296 -0.000134 0.000023 0.002800 0.434452
14 H -0.048766 -0.000003 0.000297 0.001642 -0.002349 0.402495
15 H 0.002800 -0.000017 0.000168 -0.000011 -0.000088 -0.063865
16 H 0.000023 0.000168 0.000025 0.000613 -0.000011 -0.028298
13 14 15 16
1 C -0.009183 0.000318 0.000042 0.000366
2 C -0.007098 0.000444 -0.000003 0.000023
3 H 0.000444 0.000014 -0.000003 0.000297
4 H 0.000023 0.000297 -0.000001 0.000002
5 H -0.000003 -0.000003 0.000000 -0.000001
6 C 0.067720 0.000444 -0.000296 -0.000134
7 C -0.071513 -0.048766 0.002800 0.000023
8 H -0.000296 -0.000003 -0.000017 0.000168
9 H -0.000134 0.000297 0.000168 0.000025
10 H 0.000023 0.001642 -0.000011 0.000613
11 H 0.002800 -0.002349 -0.000088 -0.000011
12 C 0.434452 0.402495 -0.063865 -0.028298
13 C 5.290230 -0.048766 0.384652 0.381218
14 H -0.048766 0.478111 -0.002349 0.001642
15 H 0.384652 -0.002349 0.490554 -0.019761
16 H 0.381218 0.001642 -0.019761 0.437415
Mulliken atomic charges:
1
1 C -0.236574
2 C -0.424568
3 H 0.216529
4 H 0.226413
5 H 0.208178
6 C -0.424568
7 C -0.424568
8 H 0.208178
9 H 0.226413
10 H 0.226413
11 H 0.208178
12 C -0.236574
13 C -0.424568
14 H 0.216529
15 H 0.208178
16 H 0.226413
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.020045
2 C 0.010023
6 C 0.010023
7 C 0.010023
12 C -0.020045
13 C 0.010023
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 701.4397
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -35.6534 YY= -47.3786 ZZ= -36.2595
XY= -2.3680 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.1104 YY= -7.6148 ZZ= 3.5043
XY= -2.3680 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -91.7357 YYYY= -594.7551 ZZZZ= -360.4847 XXXY= -9.7006
XXXZ= 0.0000 YYYX= -20.3638 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -105.1984 XXZZ= -69.5294 YYZZ= -145.3777
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.1031
N-N= 2.114528403543D+02 E-N=-9.599792040329D+02 KE= 2.300116038158D+02
Symmetry AG KE= 7.457618629133D+01
Symmetry BG KE= 3.922165701881D+01
Symmetry AU KE= 4.094733995014D+01
Symmetry BU KE= 7.526642055552D+01
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.037619583 -0.069660647 0.026427614
2 6 0.037343518 0.048406449 -0.016443097
3 1 -0.024461201 -0.007387614 -0.016815629
4 1 -0.010648389 0.011573167 -0.021333751
5 1 0.005294961 -0.019702639 0.007456042
6 6 -0.001776251 0.048803027 0.040289050
7 6 0.001776251 -0.048803027 -0.040289050
8 1 0.008722472 -0.019737385 0.002485407
9 1 -0.023649579 0.011704967 -0.002479206
10 1 0.023649579 -0.011704967 0.002479206
11 1 -0.008722472 0.019737385 -0.002485407
12 6 -0.037619583 0.069660647 -0.026427614
13 6 -0.037343518 -0.048406449 0.016443097
14 1 0.024461201 0.007387614 0.016815629
15 1 -0.005294961 0.019702639 -0.007456042
16 1 0.010648389 -0.011573167 0.021333751
-------------------------------------------------------------------
Cartesian Forces: Max 0.069660647 RMS 0.027588270
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.034877989 RMS 0.012503992
Search for a saddle point.
Step number 1 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
ITU= 0
LST/QST climbing along tangent vector
Eigenvalues --- 0.00421 0.00949 0.00990 0.01633 0.01639
Eigenvalues --- 0.01700 0.02132 0.02234 0.02253 0.02317
Eigenvalues --- 0.02907 0.02928 0.03133 0.03525 0.06131
Eigenvalues --- 0.06811 0.10379 0.10507 0.10689 0.11402
Eigenvalues --- 0.11958 0.12651 0.13627 0.13743 0.14574
Eigenvalues --- 0.14609 0.17675 0.21756 0.34435 0.34436
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34441 0.34598 0.34598 0.36013 0.37412
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D27 D19 D23
1 0.22763 0.22763 0.22334 0.22334 0.22334
D14 D13 D24 D25 D29
1 0.22334 0.21904 0.21904 0.21882 0.21882
QST in optimization variable space.
Eigenvectors 1 and 6 swapped, overlap= 1.0000
Tangent TS vect // Eig F Eigenval
1 R1 0.03812 -0.03812 0.00000 0.01700
2 R2 0.00000 0.00000 0.00000 0.00949
3 R3 -0.03812 0.03812 -0.01487 0.00990
4 R4 0.00131 -0.00131 -0.01522 0.01633
5 R5 0.00178 -0.00178 0.00000 0.01639
6 R6 -0.65942 0.65942 0.00000 0.00421
7 R7 0.65942 -0.65942 -0.00673 0.02132
8 R8 -0.00178 0.00178 0.00000 0.02234
9 R9 -0.00131 0.00131 0.00000 0.02253
10 R10 -0.00131 0.00131 0.00000 0.02317
11 R11 -0.00178 0.00178 0.00179 0.02907
12 R12 -0.03812 0.03812 0.00000 0.02928
13 R13 0.03812 -0.03812 0.00000 0.03133
14 R14 0.00000 0.00000 0.00000 0.03525
15 R15 0.00178 -0.00178 0.02557 0.06131
16 R16 0.00131 -0.00131 0.00000 0.06811
17 A1 0.01356 -0.01356 0.00000 0.10379
18 A2 0.00000 0.00000 0.00000 0.10507
19 A3 -0.01356 0.01356 0.01667 0.10689
20 A4 0.00662 -0.00662 0.00000 0.11402
21 A5 0.00901 -0.00901 0.00000 0.11958
22 A6 0.07939 -0.07939 0.00000 0.12651
23 A7 -0.01539 0.01539 -0.00729 0.13627
24 A8 -0.01052 0.01052 0.00000 0.13743
25 A9 -0.01330 0.01330 0.00000 0.14574
26 A10 -0.07939 0.07939 0.00000 0.14609
27 A11 -0.00901 0.00901 0.00000 0.17675
28 A12 -0.00662 0.00662 0.00860 0.21756
29 A13 0.01330 -0.01330 0.00000 0.34435
30 A14 0.01052 -0.01052 -0.00121 0.34436
31 A15 0.01539 -0.01539 -0.00443 0.34436
32 A16 0.01052 -0.01052 -0.01187 0.34436
33 A17 0.01330 -0.01330 0.00000 0.34441
34 A18 -0.07939 0.07939 -0.01535 0.34441
35 A19 0.01539 -0.01539 -0.00101 0.34441
36 A20 -0.00662 0.00662 -0.01227 0.34441
37 A21 -0.00901 0.00901 -0.00134 0.34598
38 A22 0.00000 0.00000 -0.00835 0.34598
39 A23 -0.01356 0.01356 -0.03548 0.36013
40 A24 0.01356 -0.01356 0.00000 0.37412
41 A25 0.07939 -0.07939 0.00000 0.39079
42 A26 -0.01330 0.01330 0.00000 0.39079
43 A27 -0.01052 0.01052 0.000001000.00000
44 A28 0.00901 -0.00901 0.000001000.00000
45 A29 0.00662 -0.00662 0.000001000.00000
46 A30 -0.01539 0.01539 0.000001000.00000
47 D1 -0.00816 0.00816 0.000001000.00000
48 D2 0.05187 -0.05187 0.000001000.00000
49 D3 0.07261 -0.07261 0.000001000.00000
50 D4 -0.01142 0.01142 0.000001000.00000
51 D5 0.04861 -0.04861 0.000001000.00000
52 D6 0.06935 -0.06935 0.000001000.00000
53 D7 0.06935 -0.06935 0.000001000.00000
54 D8 0.04861 -0.04861 0.000001000.00000
55 D9 -0.01142 0.01142 0.000001000.00000
56 D10 0.07261 -0.07261 0.000001000.00000
57 D11 0.05187 -0.05187 0.000001000.00000
58 D12 -0.00816 0.00816 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.07589 -0.07589 0.000001000.00000
61 D15 0.03518 -0.03518 0.000001000.00000
62 D16 -0.03518 0.03518 0.000001000.00000
63 D17 0.04071 -0.04071 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.07589 0.07589 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04071 0.04071 0.000001000.00000
68 D22 0.03518 -0.03518 0.000001000.00000
69 D23 0.07589 -0.07589 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04071 0.04071 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.07589 0.07589 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04071 -0.04071 0.000001000.00000
76 D30 -0.03518 0.03518 0.000001000.00000
77 D31 -0.06935 0.06935 0.000001000.00000
78 D32 -0.07261 0.07261 0.000001000.00000
79 D33 0.01142 -0.01142 0.000001000.00000
80 D34 0.00816 -0.00816 0.000001000.00000
81 D35 -0.04861 0.04861 0.000001000.00000
82 D36 -0.05187 0.05187 0.000001000.00000
83 D37 -0.06935 0.06935 0.000001000.00000
84 D38 -0.04861 0.04861 0.000001000.00000
85 D39 0.01142 -0.01142 0.000001000.00000
86 D40 -0.07261 0.07261 0.000001000.00000
87 D41 -0.05187 0.05187 0.000001000.00000
88 D42 0.00816 -0.00816 0.000001000.00000
RFO step: Lambda0=1.700159214D-02 Lambda=-2.72532482D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.651
Iteration 1 RMS(Cart)= 0.04850248 RMS(Int)= 0.00097284
Iteration 2 RMS(Cart)= 0.00098237 RMS(Int)= 0.00020970
Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00020970
ClnCor: largest displacement from symmetrization is 1.10D-04 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.72825 -0.03488 0.00000 -0.03625 -0.03643 2.69182
R2 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290
R3 2.72825 -0.03488 0.00000 -0.03624 -0.03643 2.69182
R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869
R5 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486
R6 7.11396 -0.02879 0.00000 -0.18347 -0.18331 6.93066
R7 7.11396 -0.02879 0.00000 -0.18367 -0.18331 6.93066
R8 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486
R9 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869
R10 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869
R11 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486
R12 2.72825 -0.03488 0.00000 -0.03624 -0.03643 2.69182
R13 2.72825 -0.03488 0.00000 -0.03625 -0.03643 2.69182
R14 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290
R15 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486
R16 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869
A1 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488
A2 2.21101 0.01257 0.00000 0.00023 -0.00029 2.21072
A3 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488
A4 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886
A5 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973
A6 0.96269 0.00178 0.00000 -0.01296 -0.01299 0.94970
A7 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412
A8 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389
A9 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707
A10 0.96269 0.00178 0.00000 -0.01293 -0.01299 0.94970
A11 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973
A12 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886
A13 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707
A14 1.63152 -0.00152 0.00000 0.01208 0.01237 1.64389
A15 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412
A16 1.63152 -0.00152 0.00000 0.01208 0.01237 1.64389
A17 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707
A18 0.96269 0.00178 0.00000 -0.01293 -0.01299 0.94970
A19 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412
A20 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886
A21 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973
A22 2.21101 0.01257 0.00000 0.00023 -0.00029 2.21072
A23 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488
A24 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488
A25 0.96269 0.00178 0.00000 -0.01296 -0.01299 0.94970
A26 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707
A27 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389
A28 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973
A29 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886
A30 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412
D1 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71841
D2 0.51420 -0.00584 0.00000 -0.05722 -0.05734 0.45686
D3 -1.56675 -0.00542 0.00000 -0.04774 -0.04793 -1.61468
D4 0.02010 -0.00454 0.00000 -0.05060 -0.05036 -0.03026
D5 -3.12632 0.00625 0.00000 -0.01169 -0.01185 -3.13817
D6 1.07591 0.00667 0.00000 -0.00221 -0.00244 1.07347
D7 -1.07591 -0.00667 0.00000 0.00219 0.00244 -1.07347
D8 3.12632 -0.00625 0.00000 0.01168 0.01185 3.13817
D9 -0.02010 0.00454 0.00000 0.05061 0.05036 0.03026
D10 1.56675 0.00542 0.00000 0.04772 0.04793 1.61468
D11 -0.51420 0.00584 0.00000 0.05720 0.05734 -0.45686
D12 2.62256 0.01663 0.00000 0.09613 0.09585 2.71841
D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.56164 0.01452 0.00000 0.04147 0.04145 -1.52018
D15 0.72805 0.01240 0.00000 0.05101 0.05131 0.77935
D16 -0.72805 -0.01240 0.00000 -0.05101 -0.05131 -0.77935
D17 0.85191 0.00212 0.00000 -0.00955 -0.00985 0.84205
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.56164 -0.01452 0.00000 -0.04147 -0.04145 1.52018
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.85191 -0.00212 0.00000 0.00955 0.00985 -0.84205
D22 -0.72805 -0.01240 0.00000 -0.05103 -0.05131 -0.77935
D23 1.56164 -0.01452 0.00000 -0.04149 -0.04145 1.52018
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.85191 0.00212 0.00000 -0.00954 -0.00985 0.84205
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.56164 0.01452 0.00000 0.04149 0.04145 -1.52018
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.85191 -0.00212 0.00000 0.00954 0.00985 -0.84205
D30 0.72805 0.01240 0.00000 0.05103 0.05131 0.77935
D31 1.07591 0.00667 0.00000 -0.00219 -0.00244 1.07347
D32 -1.56675 -0.00542 0.00000 -0.04772 -0.04793 -1.61468
D33 0.02010 -0.00454 0.00000 -0.05061 -0.05036 -0.03026
D34 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71841
D35 -3.12632 0.00625 0.00000 -0.01168 -0.01185 -3.13817
D36 0.51420 -0.00584 0.00000 -0.05720 -0.05734 0.45686
D37 -1.07591 -0.00667 0.00000 0.00221 0.00244 -1.07347
D38 3.12632 -0.00625 0.00000 0.01169 0.01185 3.13817
D39 -0.02010 0.00454 0.00000 0.05060 0.05036 0.03026
D40 1.56675 0.00542 0.00000 0.04774 0.04793 1.61468
D41 -0.51420 0.00584 0.00000 0.05722 0.05734 -0.45686
D42 2.62256 0.01663 0.00000 0.09613 0.09585 2.71841
Item Value Threshold Converged?
Maximum Force 0.034878 0.000450 NO
RMS Force 0.012504 0.000300 NO
Maximum Displacement 0.130170 0.001800 NO
RMS Displacement 0.048420 0.001200 NO
Predicted change in Energy=-3.209203D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.220167 0.387774 -0.844079
2 6 0 -1.794145 -0.217463 0.310605
3 1 0 -1.109163 1.466233 -0.775075
4 1 0 -1.691646 -1.240750 0.653664
5 1 0 -2.426212 0.478249 0.857306
6 6 0 -0.348952 -0.232114 -1.785239
7 6 0 0.348952 0.232114 1.785239
8 1 0 -0.058139 0.454242 -2.576914
9 1 0 0.001442 -1.257914 -1.801681
10 1 0 -0.001442 1.257914 1.801681
11 1 0 0.058139 -0.454242 2.576914
12 6 0 1.220167 -0.387774 0.844079
13 6 0 1.794145 0.217463 -0.310605
14 1 0 1.109163 -1.466233 0.775075
15 1 0 2.426212 -0.478249 -0.857306
16 1 0 1.691646 1.240750 -0.653664
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.424450 0.000000
3 H 1.086350 2.117246 0.000000
4 H 2.262215 1.084118 3.115820 0.000000
5 H 2.087449 1.087385 2.318491 1.880429 0.000000
6 C 1.424450 2.545852 2.117246 2.961152 3.435502
7 C 3.065889 2.639986 3.194426 2.759317 2.936525
8 H 2.087449 3.435502 2.318491 3.997246 4.171596
9 H 2.262215 2.961152 3.115820 2.982543 3.997246
10 H 3.040145 2.759317 2.812492 3.227701 2.716474
11 H 3.747833 2.936525 4.035672 2.716474 3.162055
12 C 3.067016 3.065889 3.388920 3.040145 3.747833
13 C 3.065889 3.667545 3.194426 3.899608 4.386735
14 H 3.388920 3.194426 3.990399 2.812492 4.035672
15 H 3.747833 4.386735 4.035672 4.452100 5.234578
16 H 3.040145 3.899608 2.812492 4.394726 4.452100
6 7 8 9 10
6 C 0.000000
7 C 3.667545 0.000000
8 H 1.087385 4.386735 0.000000
9 H 1.084118 3.899608 1.880429 0.000000
10 H 3.899608 1.084118 4.452100 4.394726 0.000000
11 H 4.386735 1.087385 5.234578 4.452100 1.880429
12 C 3.065889 1.424450 3.747833 3.040145 2.262215
13 C 2.639986 2.545852 2.936525 2.759317 2.961152
14 H 3.194426 2.117246 4.035672 2.812492 3.115820
15 H 2.936525 3.435502 3.162055 2.716474 3.997246
16 H 2.759317 2.961152 2.716474 3.227701 2.982543
11 12 13 14 15
11 H 0.000000
12 C 2.087449 0.000000
13 C 3.435502 1.424450 0.000000
14 H 2.318491 1.086350 2.117246 0.000000
15 H 4.171596 2.087449 1.087385 2.318491 0.000000
16 H 3.997246 2.262215 1.084118 3.115820 1.880429
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.300417 1.503794 0.000000
2 6 0 0.300417 1.285353 -1.272926
3 1 0 -1.384680 1.436483 0.000000
4 1 0 1.306915 0.946829 -1.491271
5 1 0 -0.377176 1.535378 -2.085798
6 6 0 0.300417 1.285353 1.272926
7 6 0 -0.300417 -1.285353 -1.272926
8 1 0 -0.377176 1.535378 2.085798
9 1 0 1.306915 0.946829 1.491271
10 1 0 -1.306915 -0.946829 -1.491271
11 1 0 0.377176 -1.535378 -2.085798
12 6 0 0.300417 -1.503794 0.000000
13 6 0 -0.300417 -1.285353 1.272926
14 1 0 1.384680 -1.436483 0.000000
15 1 0 0.377176 -1.535378 2.085798
16 1 0 -1.306915 -0.946829 1.491271
---------------------------------------------------------------------
Rotational constants (GHZ): 4.1492363 2.9961845 1.9785151
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 215.3915792431 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG)
(AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG)
(AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG)
(AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG)
(BU)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.533830033 A.U. after 10 cycles
Convg = 0.4720D-08 -V/T = 2.0053
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.027558064 -0.054752506 0.019385459
2 6 0.036019455 0.041302938 -0.010214637
3 1 -0.021198529 -0.004738546 -0.014584365
4 1 -0.009897775 0.006861590 -0.016411278
5 1 0.003288684 -0.015853022 0.005336935
6 6 0.003528046 0.041632321 0.036904951
7 6 -0.003528046 -0.041632321 -0.036904951
8 1 0.006053749 -0.015881053 0.001326991
9 1 -0.018812724 0.006951966 -0.003482668
10 1 0.018812724 -0.006951966 0.003482668
11 1 -0.006053749 0.015881053 -0.001326991
12 6 -0.027558064 0.054752506 -0.019385459
13 6 -0.036019455 -0.041302938 0.010214637
14 1 0.021198529 0.004738546 0.014584365
15 1 -0.003288684 0.015853022 -0.005336935
16 1 0.009897775 -0.006861590 0.016411278
-------------------------------------------------------------------
Cartesian Forces: Max 0.054752506 RMS 0.022769633
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.025960064 RMS 0.009686996
Search for a saddle point.
Step number 2 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
ITU= 0 0
LST/QST climbing along tangent vector
Eigenvalues --- 0.00425 0.00494 0.00949 0.01625 0.01684
Eigenvalues --- 0.01707 0.02116 0.02257 0.02276 0.02296
Eigenvalues --- 0.02874 0.02891 0.03100 0.03536 0.06173
Eigenvalues --- 0.06613 0.10202 0.10240 0.10410 0.11360
Eigenvalues --- 0.11898 0.12607 0.13566 0.13714 0.14770
Eigenvalues --- 0.14791 0.17647 0.21670 0.34411 0.34435
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34521 0.34598 0.34626 0.35688 0.37312
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D14 D27 D23
1 0.22808 0.22808 0.22271 0.22271 0.22271
D19 D17 D25 D29 D21
1 0.22271 0.21923 0.21923 0.21923 0.21923
QST in optimization variable space.
Eigenvectors 1 and 5 swapped, overlap= 1.0000
Tangent TS vect // Eig F Eigenval
1 R1 0.03735 -0.03735 0.00000 0.01684
2 R2 0.00000 0.00000 -0.01860 0.00494
3 R3 -0.03735 0.03735 0.00000 0.00949
4 R4 0.00131 -0.00131 0.00000 0.01625
5 R5 0.00178 -0.00178 0.00000 0.00425
6 R6 -0.65836 0.65836 -0.01255 0.01707
7 R7 0.65836 -0.65836 0.00139 0.02116
8 R8 -0.00178 0.00178 0.00000 0.02257
9 R9 -0.00131 0.00131 0.00000 0.02276
10 R10 -0.00131 0.00131 0.00000 0.02296
11 R11 -0.00178 0.00178 0.00000 0.02874
12 R12 -0.03735 0.03735 -0.00115 0.02891
13 R13 0.03735 -0.03735 0.00000 0.03100
14 R14 0.00000 0.00000 0.00000 0.03536
15 R15 0.00178 -0.00178 0.02102 0.06173
16 R16 0.00131 -0.00131 0.00000 0.06613
17 A1 0.01142 -0.01142 0.00000 0.10202
18 A2 0.00000 0.00000 0.01143 0.10240
19 A3 -0.01142 0.01142 0.00000 0.10410
20 A4 0.00447 -0.00447 0.00000 0.11360
21 A5 0.00936 -0.00936 0.00000 0.11898
22 A6 0.07907 -0.07907 0.00000 0.12607
23 A7 -0.01555 0.01555 -0.00465 0.13566
24 A8 -0.00700 0.00700 0.00000 0.13714
25 A9 -0.01576 0.01576 0.00000 0.14770
26 A10 -0.07907 0.07907 0.00000 0.14791
27 A11 -0.00936 0.00936 0.00000 0.17647
28 A12 -0.00447 0.00447 0.00625 0.21670
29 A13 0.01576 -0.01576 -0.00867 0.34411
30 A14 0.00700 -0.00700 0.00000 0.34435
31 A15 0.01555 -0.01555 0.00000 0.34436
32 A16 0.00700 -0.00700 0.00000 0.34436
33 A17 0.01576 -0.01576 0.00000 0.34441
34 A18 -0.07907 0.07907 0.00000 0.34441
35 A19 0.01555 -0.01555 0.00000 0.34441
36 A20 -0.00447 0.00447 -0.01026 0.34521
37 A21 -0.00936 0.00936 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00975 0.34626
39 A23 -0.01142 0.01142 -0.02547 0.35688
40 A24 0.01142 -0.01142 0.00000 0.37312
41 A25 0.07907 -0.07907 0.00000 0.39079
42 A26 -0.01576 0.01576 0.00000 0.39079
43 A27 -0.00700 0.00700 0.000001000.00000
44 A28 0.00936 -0.00936 0.000001000.00000
45 A29 0.00447 -0.00447 0.000001000.00000
46 A30 -0.01555 0.01555 0.000001000.00000
47 D1 -0.00754 0.00754 0.000001000.00000
48 D2 0.05320 -0.05320 0.000001000.00000
49 D3 0.07327 -0.07327 0.000001000.00000
50 D4 -0.01005 0.01005 0.000001000.00000
51 D5 0.05068 -0.05068 0.000001000.00000
52 D6 0.07076 -0.07076 0.000001000.00000
53 D7 0.07076 -0.07076 0.000001000.00000
54 D8 0.05068 -0.05068 0.000001000.00000
55 D9 -0.01005 0.01005 0.000001000.00000
56 D10 0.07327 -0.07327 0.000001000.00000
57 D11 0.05320 -0.05320 0.000001000.00000
58 D12 -0.00754 0.00754 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.07707 -0.07707 0.000001000.00000
61 D15 0.03627 -0.03627 0.000001000.00000
62 D16 -0.03627 0.03627 0.000001000.00000
63 D17 0.04080 -0.04080 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.07707 0.07707 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04080 0.04080 0.000001000.00000
68 D22 0.03627 -0.03627 0.000001000.00000
69 D23 0.07707 -0.07707 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04080 0.04080 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.07707 0.07707 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04080 -0.04080 0.000001000.00000
76 D30 -0.03627 0.03627 0.000001000.00000
77 D31 -0.07076 0.07076 0.000001000.00000
78 D32 -0.07327 0.07327 0.000001000.00000
79 D33 0.01005 -0.01005 0.000001000.00000
80 D34 0.00754 -0.00754 0.000001000.00000
81 D35 -0.05068 0.05068 0.000001000.00000
82 D36 -0.05320 0.05320 0.000001000.00000
83 D37 -0.07076 0.07076 0.000001000.00000
84 D38 -0.05068 0.05068 0.000001000.00000
85 D39 0.01005 -0.01005 0.000001000.00000
86 D40 -0.07327 0.07327 0.000001000.00000
87 D41 -0.05320 0.05320 0.000001000.00000
88 D42 0.00754 -0.00754 0.000001000.00000
RFO step: Lambda0=1.684116335D-02 Lambda=-2.45050352D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.529
Iteration 1 RMS(Cart)= 0.04489377 RMS(Int)= 0.00075752
Iteration 2 RMS(Cart)= 0.00071249 RMS(Int)= 0.00025961
Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025961
ClnCor: largest displacement from symmetrization is 7.80D-05 for atom 9.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.69182 -0.02544 0.00000 -0.02599 -0.02629 2.66553
R2 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866
R3 2.69182 -0.02544 0.00000 -0.02599 -0.02629 2.66553
R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242
R5 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687
R6 6.93066 -0.02596 0.00000 -0.19329 -0.19304 6.73762
R7 6.93066 -0.02596 0.00000 -0.19344 -0.19304 6.73762
R8 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687
R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242
R10 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242
R11 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687
R12 2.69182 -0.02544 0.00000 -0.02599 -0.02629 2.66553
R13 2.69182 -0.02544 0.00000 -0.02599 -0.02629 2.66553
R14 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866
R15 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687
R16 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242
A1 1.99488 -0.00251 0.00000 0.00527 0.00537 2.00025
A2 2.21072 0.00901 0.00000 -0.00242 -0.00286 2.20786
A3 1.99488 -0.00251 0.00000 0.00528 0.00537 2.00025
A4 2.23886 -0.00740 0.00000 -0.02727 -0.02760 2.21126
A5 1.94973 0.01019 0.00000 0.03340 0.03325 1.98297
A6 0.94970 0.00122 0.00000 -0.00948 -0.00971 0.93998
A7 2.09412 -0.00307 0.00000 -0.00764 -0.00836 2.08577
A8 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647
A9 2.18707 0.00564 0.00000 0.02549 0.02546 2.21252
A10 0.94970 0.00122 0.00000 -0.00946 -0.00971 0.93998
A11 1.94973 0.01019 0.00000 0.03340 0.03325 1.98297
A12 2.23886 -0.00740 0.00000 -0.02727 -0.02760 2.21126
A13 2.18707 0.00564 0.00000 0.02548 0.02546 2.21252
A14 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647
A15 2.09412 -0.00307 0.00000 -0.00765 -0.00836 2.08577
A16 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647
A17 2.18707 0.00564 0.00000 0.02548 0.02546 2.21252
A18 0.94970 0.00122 0.00000 -0.00946 -0.00971 0.93998
A19 2.09412 -0.00307 0.00000 -0.00765 -0.00836 2.08577
A20 2.23886 -0.00740 0.00000 -0.02727 -0.02760 2.21126
A21 1.94973 0.01019 0.00000 0.03340 0.03325 1.98297
A22 2.21072 0.00901 0.00000 -0.00242 -0.00286 2.20786
A23 1.99488 -0.00251 0.00000 0.00528 0.00537 2.00025
A24 1.99488 -0.00251 0.00000 0.00527 0.00537 2.00025
A25 0.94970 0.00122 0.00000 -0.00948 -0.00971 0.93998
A26 2.18707 0.00564 0.00000 0.02549 0.02546 2.21252
A27 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647
A28 1.94973 0.01019 0.00000 0.03340 0.03325 1.98297
A29 2.23886 -0.00740 0.00000 -0.02727 -0.02760 2.21126
A30 2.09412 -0.00307 0.00000 -0.00764 -0.00836 2.08577
D1 -2.71841 -0.01442 0.00000 -0.08548 -0.08518 -2.80360
D2 0.45686 -0.00447 0.00000 -0.03192 -0.03200 0.42486
D3 -1.61468 -0.00540 0.00000 -0.04275 -0.04295 -1.65763
D4 -0.03026 -0.00507 0.00000 -0.06281 -0.06263 -0.09290
D5 -3.13817 0.00488 0.00000 -0.00926 -0.00945 3.13557
D6 1.07347 0.00395 0.00000 -0.02008 -0.02039 1.05308
D7 -1.07347 -0.00395 0.00000 0.02006 0.02039 -1.05308
D8 3.13817 -0.00488 0.00000 0.00924 0.00945 -3.13557
D9 0.03026 0.00507 0.00000 0.06281 0.06263 0.09290
D10 1.61468 0.00540 0.00000 0.04273 0.04295 1.65763
D11 -0.45686 0.00447 0.00000 0.03191 0.03200 -0.42486
D12 2.71841 0.01442 0.00000 0.08548 0.08518 2.80360
D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D14 -1.52018 0.01127 0.00000 0.02309 0.02298 -1.49721
D15 0.77935 0.01020 0.00000 0.04346 0.04371 0.82307
D16 -0.77935 -0.01020 0.00000 -0.04346 -0.04371 -0.82307
D17 0.84205 0.00106 0.00000 -0.02036 -0.02074 0.82132
D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.52018 -0.01127 0.00000 -0.02309 -0.02298 1.49721
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.84205 -0.00106 0.00000 0.02036 0.02074 -0.82132
D22 -0.77935 -0.01020 0.00000 -0.04346 -0.04371 -0.82307
D23 1.52018 -0.01127 0.00000 -0.02311 -0.02298 1.49721
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.84205 0.00106 0.00000 -0.02036 -0.02074 0.82132
D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D27 -1.52018 0.01127 0.00000 0.02311 0.02298 -1.49721
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.84205 -0.00106 0.00000 0.02036 0.02074 -0.82132
D30 0.77935 0.01020 0.00000 0.04346 0.04371 0.82307
D31 1.07347 0.00395 0.00000 -0.02006 -0.02039 1.05308
D32 -1.61468 -0.00540 0.00000 -0.04273 -0.04295 -1.65763
D33 -0.03026 -0.00507 0.00000 -0.06281 -0.06263 -0.09290
D34 -2.71841 -0.01442 0.00000 -0.08548 -0.08518 -2.80360
D35 -3.13817 0.00488 0.00000 -0.00924 -0.00945 3.13557
D36 0.45686 -0.00447 0.00000 -0.03191 -0.03200 0.42486
D37 -1.07347 -0.00395 0.00000 0.02008 0.02039 -1.05308
D38 3.13817 -0.00488 0.00000 0.00926 0.00945 -3.13557
D39 0.03026 0.00507 0.00000 0.06281 0.06263 0.09290
D40 1.61468 0.00540 0.00000 0.04275 0.04295 1.65763
D41 -0.45686 0.00447 0.00000 0.03192 0.03200 -0.42486
D42 2.71841 0.01442 0.00000 0.08548 0.08518 2.80360
Item Value Threshold Converged?
Maximum Force 0.025960 0.000450 NO
RMS Force 0.009687 0.000300 NO
Maximum Displacement 0.114592 0.001800 NO
RMS Displacement 0.044959 0.001200 NO
Predicted change in Energy=-2.446109D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.177223 0.390141 -0.814484
2 6 0 -1.738940 -0.208800 0.332409
3 1 0 -1.095381 1.470047 -0.765598
4 1 0 -1.652875 -1.244881 0.627809
5 1 0 -2.374599 0.457483 0.902699
6 6 0 -0.308890 -0.223297 -1.741474
7 6 0 0.308890 0.223297 1.741474
8 1 0 0.002501 0.433385 -2.544612
9 1 0 -0.008967 -1.261546 -1.756215
10 1 0 0.008967 1.261546 1.756215
11 1 0 -0.002501 -0.433385 2.544612
12 6 0 1.177223 -0.390141 0.814484
13 6 0 1.738940 0.208800 -0.332409
14 1 0 1.095381 -1.470047 0.765598
15 1 0 2.374599 -0.457483 -0.902699
16 1 0 1.652875 1.244881 -0.627809
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.410539 0.000000
3 H 1.084106 2.106731 0.000000
4 H 2.231535 1.080801 3.102131 0.000000
5 H 2.094507 1.083155 2.333431 1.869356 0.000000
6 C 1.410539 2.519176 2.106731 2.909198 3.423780
7 C 2.961298 2.523050 3.132375 2.691528 2.821258
8 H 2.094507 3.423780 2.333431 3.952353 4.187498
9 H 2.231535 2.909198 3.102131 2.895907 3.952353
10 H 2.962243 2.691528 2.760905 3.212040 2.656388
11 H 3.652628 2.821258 3.971766 2.656388 3.019333
12 C 2.967455 2.961298 3.334919 2.962243 3.652628
13 C 2.961298 3.565393 3.132375 3.813086 4.302156
14 H 3.334919 3.132375 3.973430 2.760905 3.971766
15 H 3.652628 4.302156 3.971766 4.379840 5.162510
16 H 2.962243 3.813086 2.760905 4.324752 4.379840
6 7 8 9 10
6 C 0.000000
7 C 3.565393 0.000000
8 H 1.083155 4.302156 0.000000
9 H 1.080801 3.813086 1.869356 0.000000
10 H 3.813086 1.080801 4.379840 4.324752 0.000000
11 H 4.302156 1.083155 5.162510 4.379840 1.869356
12 C 2.961298 1.410539 3.652628 2.962243 2.231535
13 C 2.523050 2.519176 2.821258 2.691528 2.909198
14 H 3.132375 2.106731 3.971766 2.760905 3.102131
15 H 2.821258 3.423780 3.019333 2.656388 3.952353
16 H 2.691528 2.909198 2.656388 3.212040 2.895907
11 12 13 14 15
11 H 0.000000
12 C 2.094507 0.000000
13 C 3.423780 1.410539 0.000000
14 H 2.333431 1.084106 2.106731 0.000000
15 H 4.187498 2.094507 1.083155 2.333431 0.000000
16 H 3.952353 2.231535 1.080801 3.102131 1.869356
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.296333 1.453834 0.000000
2 6 0 0.296333 1.226227 -1.259588
3 1 0 -1.380156 1.429058 0.000000
4 1 0 1.315829 0.920812 -1.447954
5 1 0 -0.350799 1.468344 -2.093749
6 6 0 0.296333 1.226227 1.259588
7 6 0 -0.296333 -1.226227 -1.259588
8 1 0 -0.350799 1.468344 2.093749
9 1 0 1.315829 0.920812 1.447954
10 1 0 -1.315829 -0.920812 -1.447954
11 1 0 0.350799 -1.468344 -2.093749
12 6 0 0.296333 -1.453834 0.000000
13 6 0 -0.296333 -1.226227 1.259588
14 1 0 1.380156 -1.429058 0.000000
15 1 0 0.350799 -1.468344 2.093749
16 1 0 -1.315829 -0.920812 1.447954
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2245893 3.2237882 2.0909690
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 219.2228452745 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG)
(AG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU)
(BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG)
(BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.557943915 A.U. after 10 cycles
Convg = 0.2563D-08 -V/T = 2.0045
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.018992576 -0.040850090 0.013381927
2 6 0.033675148 0.032982433 -0.005155356
3 1 -0.018560634 -0.003799198 -0.012771966
4 1 -0.009455295 0.005291746 -0.013401604
5 1 0.001901592 -0.012701017 0.003987756
6 6 0.007368912 0.033249114 0.032994390
7 6 -0.007368912 -0.033249114 -0.032994390
8 1 0.004320207 -0.012725536 0.000480239
9 1 -0.015852685 0.005356599 -0.004124002
10 1 0.015852685 -0.005356599 0.004124002
11 1 -0.004320207 0.012725536 -0.000480239
12 6 -0.018992576 0.040850090 -0.013381927
13 6 -0.033675148 -0.032982433 0.005155356
14 1 0.018560634 0.003799198 0.012771966
15 1 -0.001901592 0.012701017 -0.003987756
16 1 0.009455295 -0.005291746 0.013401604
-------------------------------------------------------------------
Cartesian Forces: Max 0.040850090 RMS 0.018465205
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.021824291 RMS 0.007635877
Search for a saddle point.
Step number 3 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 3
ITU= 0 0 0
LST/QST climbing along tangent vector
Eigenvalues --- 0.00431 0.00696 0.00937 0.01564 0.01619
Eigenvalues --- 0.01657 0.02190 0.02238 0.02257 0.02257
Eigenvalues --- 0.02784 0.02822 0.03051 0.03499 0.06445
Eigenvalues --- 0.06619 0.10052 0.10109 0.10287 0.11419
Eigenvalues --- 0.11843 0.12570 0.13529 0.13697 0.14860
Eigenvalues --- 0.14877 0.17649 0.21639 0.34423 0.34435
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34518 0.34598 0.34625 0.35594 0.37235
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D23 D19 D27
1 0.22903 0.22903 0.22214 0.22214 0.22214
D14 D29 D21 D25 D17
1 0.22214 0.21956 0.21956 0.21956 0.21956
QST in optimization variable space.
Eigenvectors 1 and 6 swapped, overlap= 1.0000
Tangent TS vect // Eig F Eigenval
1 R1 0.03649 -0.03649 0.00000 0.01657
2 R2 0.00000 0.00000 -0.01707 0.00696
3 R3 -0.03649 0.03649 0.00000 0.00937
4 R4 0.00131 -0.00131 0.00791 0.01564
5 R5 0.00178 -0.00178 0.00000 0.01619
6 R6 -0.65777 0.65777 0.00000 0.00431
7 R7 0.65777 -0.65777 -0.00303 0.02190
8 R8 -0.00178 0.00178 0.00000 0.02238
9 R9 -0.00131 0.00131 0.00000 0.02257
10 R10 -0.00131 0.00131 0.00000 0.02257
11 R11 -0.00178 0.00178 0.00000 0.02784
12 R12 -0.03649 0.03649 -0.00121 0.02822
13 R13 0.03649 -0.03649 0.00000 0.03051
14 R14 0.00000 0.00000 0.00000 0.03499
15 R15 0.00178 -0.00178 0.00000 0.06445
16 R16 0.00131 -0.00131 -0.01795 0.06619
17 A1 0.01032 -0.01032 0.00812 0.10052
18 A2 0.00000 0.00000 0.00000 0.10109
19 A3 -0.01032 0.01032 0.00000 0.10287
20 A4 0.00228 -0.00228 0.00000 0.11419
21 A5 0.00889 -0.00889 0.00000 0.11843
22 A6 0.07807 -0.07807 0.00000 0.12570
23 A7 -0.01561 0.01561 -0.00338 0.13529
24 A8 -0.00395 0.00395 0.00000 0.13697
25 A9 -0.01700 0.01700 0.00000 0.14860
26 A10 -0.07807 0.07807 0.00000 0.14877
27 A11 -0.00889 0.00889 0.00000 0.17649
28 A12 -0.00228 0.00228 0.00419 0.21639
29 A13 0.01700 -0.01700 -0.00550 0.34423
30 A14 0.00395 -0.00395 0.00000 0.34435
31 A15 0.01561 -0.01561 0.00000 0.34436
32 A16 0.00395 -0.00395 0.00000 0.34436
33 A17 0.01700 -0.01700 0.00000 0.34441
34 A18 -0.07807 0.07807 0.00000 0.34441
35 A19 0.01561 -0.01561 0.00000 0.34441
36 A20 -0.00228 0.00228 -0.00771 0.34518
37 A21 -0.00889 0.00889 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00684 0.34625
39 A23 -0.01032 0.01032 -0.01909 0.35594
40 A24 0.01032 -0.01032 0.00000 0.37235
41 A25 0.07807 -0.07807 0.00000 0.39079
42 A26 -0.01700 0.01700 0.00000 0.39079
43 A27 -0.00395 0.00395 0.000001000.00000
44 A28 0.00889 -0.00889 0.000001000.00000
45 A29 0.00228 -0.00228 0.000001000.00000
46 A30 -0.01561 0.01561 0.000001000.00000
47 D1 -0.00692 0.00692 0.000001000.00000
48 D2 0.05423 -0.05423 0.000001000.00000
49 D3 0.07347 -0.07347 0.000001000.00000
50 D4 -0.00910 0.00910 0.000001000.00000
51 D5 0.05206 -0.05206 0.000001000.00000
52 D6 0.07130 -0.07130 0.000001000.00000
53 D7 0.07130 -0.07130 0.000001000.00000
54 D8 0.05206 -0.05206 0.000001000.00000
55 D9 -0.00910 0.00910 0.000001000.00000
56 D10 0.07347 -0.07347 0.000001000.00000
57 D11 0.05423 -0.05423 0.000001000.00000
58 D12 -0.00692 0.00692 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.07843 -0.07843 0.000001000.00000
61 D15 0.03702 -0.03702 0.000001000.00000
62 D16 -0.03702 0.03702 0.000001000.00000
63 D17 0.04140 -0.04140 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.07843 0.07843 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04140 0.04140 0.000001000.00000
68 D22 0.03702 -0.03702 0.000001000.00000
69 D23 0.07843 -0.07843 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04140 0.04140 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.07843 0.07843 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04140 -0.04140 0.000001000.00000
76 D30 -0.03702 0.03702 0.000001000.00000
77 D31 -0.07130 0.07130 0.000001000.00000
78 D32 -0.07347 0.07347 0.000001000.00000
79 D33 0.00910 -0.00910 0.000001000.00000
80 D34 0.00692 -0.00692 0.000001000.00000
81 D35 -0.05206 0.05206 0.000001000.00000
82 D36 -0.05423 0.05423 0.000001000.00000
83 D37 -0.07130 0.07130 0.000001000.00000
84 D38 -0.05206 0.05206 0.000001000.00000
85 D39 0.00910 -0.00910 0.000001000.00000
86 D40 -0.07347 0.07347 0.000001000.00000
87 D41 -0.05423 0.05423 0.000001000.00000
88 D42 0.00692 -0.00692 0.000001000.00000
RFO step: Lambda0=1.657054384D-02 Lambda=-1.90768341D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.616
Iteration 1 RMS(Cart)= 0.04041574 RMS(Int)= 0.00105903
Iteration 2 RMS(Cart)= 0.00097152 RMS(Int)= 0.00043695
Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043695
ClnCor: largest displacement from symmetrization is 5.21D-05 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.66553 -0.01837 0.00000 -0.02039 -0.02068 2.64485
R2 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544
R3 2.66553 -0.01837 0.00000 -0.02038 -0.02068 2.64485
R4 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717
R5 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037
R6 6.73762 -0.02182 0.00000 -0.19029 -0.19004 6.54758
R7 6.73762 -0.02182 0.00000 -0.19039 -0.19004 6.54758
R8 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037
R9 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717
R10 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717
R11 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037
R12 2.66553 -0.01837 0.00000 -0.02038 -0.02068 2.64485
R13 2.66553 -0.01837 0.00000 -0.02039 -0.02068 2.64485
R14 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544
R15 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037
R16 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717
A1 2.00025 -0.00144 0.00000 0.00572 0.00587 2.00611
A2 2.20786 0.00565 0.00000 -0.00669 -0.00709 2.20077
A3 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00611
A4 2.21126 -0.00600 0.00000 -0.02719 -0.02799 2.18327
A5 1.98297 0.00814 0.00000 0.03165 0.03103 2.01401
A6 0.93998 0.00134 0.00000 -0.00051 -0.00069 0.93929
A7 2.08577 -0.00282 0.00000 -0.01047 -0.01184 2.07393
A8 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946
A9 2.21252 0.00548 0.00000 0.03912 0.03877 2.25130
A10 0.93998 0.00134 0.00000 -0.00049 -0.00069 0.93929
A11 1.98297 0.00814 0.00000 0.03165 0.03103 2.01401
A12 2.21126 -0.00600 0.00000 -0.02719 -0.02799 2.18327
A13 2.21252 0.00548 0.00000 0.03911 0.03877 2.25130
A14 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946
A15 2.08577 -0.00282 0.00000 -0.01047 -0.01184 2.07393
A16 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946
A17 2.21252 0.00548 0.00000 0.03911 0.03877 2.25130
A18 0.93998 0.00134 0.00000 -0.00049 -0.00069 0.93929
A19 2.08577 -0.00282 0.00000 -0.01047 -0.01184 2.07393
A20 2.21126 -0.00600 0.00000 -0.02719 -0.02799 2.18327
A21 1.98297 0.00814 0.00000 0.03165 0.03103 2.01401
A22 2.20786 0.00565 0.00000 -0.00669 -0.00709 2.20077
A23 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00611
A24 2.00025 -0.00144 0.00000 0.00572 0.00587 2.00611
A25 0.93998 0.00134 0.00000 -0.00051 -0.00069 0.93929
A26 2.21252 0.00548 0.00000 0.03912 0.03877 2.25130
A27 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946
A28 1.98297 0.00814 0.00000 0.03165 0.03103 2.01401
A29 2.21126 -0.00600 0.00000 -0.02719 -0.02799 2.18327
A30 2.08577 -0.00282 0.00000 -0.01047 -0.01184 2.07393
D1 -2.80360 -0.01262 0.00000 -0.10743 -0.10703 -2.91063
D2 0.42486 -0.00324 0.00000 -0.02544 -0.02546 0.39940
D3 -1.65763 -0.00535 0.00000 -0.05522 -0.05557 -1.71320
D4 -0.09290 -0.00561 0.00000 -0.09263 -0.09235 -0.18524
D5 3.13557 0.00377 0.00000 -0.01064 -0.01079 3.12478
D6 1.05308 0.00167 0.00000 -0.04043 -0.04089 1.01218
D7 -1.05308 -0.00167 0.00000 0.04042 0.04089 -1.01218
D8 -3.13557 -0.00377 0.00000 0.01063 0.01079 -3.12478
D9 0.09290 0.00561 0.00000 0.09263 0.09235 0.18524
D10 1.65763 0.00535 0.00000 0.05521 0.05557 1.71320
D11 -0.42486 0.00324 0.00000 0.02543 0.02546 -0.39940
D12 2.80360 0.01262 0.00000 0.10743 0.10703 2.91063
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.49721 0.00878 0.00000 0.01810 0.01803 -1.47918
D15 0.82307 0.00831 0.00000 0.04851 0.04887 0.87194
D16 -0.82307 -0.00831 0.00000 -0.04851 -0.04887 -0.87194
D17 0.82132 0.00047 0.00000 -0.03041 -0.03084 0.79048
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.49721 -0.00878 0.00000 -0.01810 -0.01803 1.47918
D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D21 -0.82132 -0.00047 0.00000 0.03041 0.03084 -0.79048
D22 -0.82307 -0.00831 0.00000 -0.04852 -0.04887 -0.87194
D23 1.49721 -0.00878 0.00000 -0.01811 -0.01803 1.47918
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.82132 0.00047 0.00000 -0.03041 -0.03084 0.79048
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.49721 0.00878 0.00000 0.01811 0.01803 -1.47918
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.82132 -0.00047 0.00000 0.03041 0.03084 -0.79048
D30 0.82307 0.00831 0.00000 0.04852 0.04887 0.87194
D31 1.05308 0.00167 0.00000 -0.04042 -0.04089 1.01218
D32 -1.65763 -0.00535 0.00000 -0.05521 -0.05557 -1.71320
D33 -0.09290 -0.00561 0.00000 -0.09263 -0.09235 -0.18524
D34 -2.80360 -0.01262 0.00000 -0.10743 -0.10703 -2.91063
D35 3.13557 0.00377 0.00000 -0.01063 -0.01079 3.12478
D36 0.42486 -0.00324 0.00000 -0.02543 -0.02546 0.39940
D37 -1.05308 -0.00167 0.00000 0.04043 0.04089 -1.01218
D38 -3.13557 -0.00377 0.00000 0.01064 0.01079 -3.12478
D39 0.09290 0.00561 0.00000 0.09263 0.09235 0.18524
D40 1.65763 0.00535 0.00000 0.05522 0.05557 1.71320
D41 -0.42486 0.00324 0.00000 0.02544 0.02546 -0.39940
D42 2.80360 0.01262 0.00000 0.10743 0.10703 2.91063
Item Value Threshold Converged?
Maximum Force 0.021824 0.000450 NO
RMS Force 0.007636 0.000300 NO
Maximum Displacement 0.103247 0.001800 NO
RMS Displacement 0.040452 0.001200 NO
Predicted change in Energy=-2.185004D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.145245 0.397046 -0.792481
2 6 0 -1.684304 -0.195123 0.355392
3 1 0 -1.104696 1.478496 -0.772080
4 1 0 -1.620417 -1.242973 0.600482
5 1 0 -2.332590 0.438217 0.942242
6 6 0 -0.267896 -0.209482 -1.698707
7 6 0 0.267896 0.209482 1.698707
8 1 0 0.054268 0.414020 -2.519221
9 1 0 -0.022956 -1.259168 -1.716183
10 1 0 0.022956 1.259168 1.716183
11 1 0 -0.054268 -0.414020 2.519221
12 6 0 1.145245 -0.397046 0.792481
13 6 0 1.684304 0.195123 -0.355392
14 1 0 1.104696 -1.478496 0.772080
15 1 0 2.332590 -0.438217 -0.942242
16 1 0 1.620417 1.242973 -0.600482
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.399594 0.000000
3 H 1.082402 2.099557 0.000000
4 H 2.203588 1.078026 3.091325 0.000000
5 H 2.102558 1.079716 2.351341 1.857523 0.000000
6 C 1.399594 2.495144 2.099557 2.860715 3.414248
7 C 2.870221 2.404015 3.098257 2.623252 2.717920
8 H 2.102558 3.414248 2.351341 3.909315 4.204688
9 H 2.203588 2.860715 3.091325 2.814086 3.909315
10 H 2.898507 2.623252 2.740649 3.194711 2.611809
11 H 3.579864 2.717920 3.939248 2.611809 2.898952
12 C 2.896383 2.870221 3.320805 2.898507 3.579864
13 C 2.870221 3.464828 3.098257 3.728673 4.228285
14 H 3.320805 3.098257 4.001206 2.740649 3.939248
15 H 3.579864 4.228285 3.939248 4.319016 5.107183
16 H 2.898507 3.728673 2.740649 4.257377 4.319016
6 7 8 9 10
6 C 0.000000
7 C 3.464828 0.000000
8 H 1.079716 4.228285 0.000000
9 H 1.078026 3.728673 1.857523 0.000000
10 H 3.728673 1.078026 4.319016 4.257377 0.000000
11 H 4.228285 1.079716 5.107183 4.319016 1.857523
12 C 2.870221 1.399594 3.579864 2.898507 2.203588
13 C 2.404015 2.495144 2.717920 2.623252 2.860715
14 H 3.098257 2.099557 3.939248 2.740649 3.091325
15 H 2.717920 3.414248 2.898952 2.611809 3.909315
16 H 2.623252 2.860715 2.611809 3.194711 2.814086
11 12 13 14 15
11 H 0.000000
12 C 2.102558 0.000000
13 C 3.414248 1.399594 0.000000
14 H 2.351341 1.082402 2.099557 0.000000
15 H 4.204688 2.102558 1.079716 2.351341 0.000000
16 H 3.909315 2.203588 1.078026 3.091325 1.857523
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.290998 1.418654 0.000000
2 6 0 0.290998 1.166251 -1.247572
3 1 0 -1.372780 1.455296 0.000000
4 1 0 1.322358 0.896054 -1.407043
5 1 0 -0.320536 1.413590 -2.102344
6 6 0 0.290998 1.166251 1.247572
7 6 0 -0.290998 -1.166251 -1.247572
8 1 0 -0.320536 1.413590 2.102344
9 1 0 1.322358 0.896054 1.407043
10 1 0 -1.322358 -0.896054 -1.407043
11 1 0 0.320536 -1.413590 -2.102344
12 6 0 0.290998 -1.418654 0.000000
13 6 0 -0.290998 -1.166251 1.247572
14 1 0 1.372780 -1.455296 0.000000
15 1 0 0.320536 -1.413590 2.102344
16 1 0 -1.322358 -0.896054 1.407043
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2968768 3.4494780 2.1981715
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 222.7624751962 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG)
(AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG)
(AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG)
(BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.579379523 A.U. after 10 cycles
Convg = 0.3369D-08 -V/T = 2.0037
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.011321312 -0.026941375 0.007994964
2 6 0.029267922 0.024622502 -0.001929981
3 1 -0.015357173 -0.003345779 -0.010566182
4 1 -0.008249715 0.003907271 -0.010211461
5 1 0.000884590 -0.009547121 0.002809358
6 6 0.008762071 0.024830381 0.027807948
7 6 -0.008762071 -0.024830381 -0.027807948
8 1 0.002877869 -0.009567328 -0.000081329
9 1 -0.012451468 0.003949867 -0.004118007
10 1 0.012451468 -0.003949867 0.004118007
11 1 -0.002877869 0.009567328 0.000081329
12 6 -0.011321312 0.026941375 -0.007994964
13 6 -0.029267922 -0.024622502 0.001929981
14 1 0.015357173 0.003345779 0.010566182
15 1 -0.000884590 0.009547121 -0.002809358
16 1 0.008249715 -0.003907271 0.010211461
-------------------------------------------------------------------
Cartesian Forces: Max 0.029267922 RMS 0.014119519
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.016817137 RMS 0.005726138
Search for a saddle point.
Step number 4 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 0 0
LST/QST climbing along tangent vector
Eigenvalues --- 0.00437 0.00884 0.00921 0.01517 0.01618
Eigenvalues --- 0.01625 0.02203 0.02215 0.02219 0.02221
Eigenvalues --- 0.02675 0.02749 0.03040 0.03475 0.06251
Eigenvalues --- 0.06900 0.09773 0.09984 0.10037 0.11663
Eigenvalues --- 0.11717 0.12476 0.13440 0.13658 0.14905
Eigenvalues --- 0.14921 0.17687 0.21616 0.34428 0.34435
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34519 0.34598 0.34624 0.35490 0.37209
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D14 D27 D23
1 0.23101 0.23101 0.22176 0.22176 0.22176
D19 D17 D25 D21 D29
1 0.22176 0.22021 0.22021 0.22021 0.22021
QST in optimization variable space.
Eigenvectors 1 and 6 swapped, overlap= 1.0000
Tangent TS vect // Eig F Eigenval
1 R1 0.03533 -0.03533 0.00000 0.01625
2 R2 0.00000 0.00000 -0.01455 0.00884
3 R3 -0.03533 0.03533 0.00000 0.00921
4 R4 0.00130 -0.00130 0.00503 0.01517
5 R5 0.00178 -0.00178 0.00000 0.01618
6 R6 -0.65755 0.65755 0.00000 0.00437
7 R7 0.65755 -0.65755 0.00000 0.02203
8 R8 -0.00178 0.00178 0.00000 0.02215
9 R9 -0.00130 0.00130 -0.00281 0.02219
10 R10 -0.00130 0.00130 0.00000 0.02221
11 R11 -0.00178 0.00178 0.00000 0.02675
12 R12 -0.03533 0.03533 -0.00065 0.02749
13 R13 0.03533 -0.03533 0.00000 0.03040
14 R14 0.00000 0.00000 0.00000 0.03475
15 R15 0.00178 -0.00178 0.00000 0.06251
16 R16 0.00130 -0.00130 -0.01414 0.06900
17 A1 0.00982 -0.00982 0.00541 0.09773
18 A2 0.00000 0.00000 0.00000 0.09984
19 A3 -0.00982 0.00982 0.00000 0.10037
20 A4 -0.00072 0.00072 0.00000 0.11663
21 A5 0.00779 -0.00779 0.00000 0.11717
22 A6 0.07696 -0.07696 0.00000 0.12476
23 A7 -0.01573 0.01573 -0.00245 0.13440
24 A8 -0.00105 0.00105 0.00000 0.13658
25 A9 -0.01741 0.01741 0.00000 0.14905
26 A10 -0.07696 0.07696 0.00000 0.14921
27 A11 -0.00779 0.00779 0.00000 0.17687
28 A12 0.00072 -0.00072 0.00197 0.21616
29 A13 0.01741 -0.01741 -0.00325 0.34428
30 A14 0.00105 -0.00105 0.00000 0.34435
31 A15 0.01573 -0.01573 0.00000 0.34436
32 A16 0.00105 -0.00105 0.00000 0.34436
33 A17 0.01741 -0.01741 0.00000 0.34441
34 A18 -0.07696 0.07696 0.00000 0.34441
35 A19 0.01573 -0.01573 0.00000 0.34441
36 A20 0.00072 -0.00072 -0.00529 0.34519
37 A21 -0.00779 0.00779 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00465 0.34624
39 A23 -0.00982 0.00982 -0.01330 0.35490
40 A24 0.00982 -0.00982 0.00000 0.37209
41 A25 0.07696 -0.07696 0.00000 0.39079
42 A26 -0.01741 0.01741 0.00000 0.39079
43 A27 -0.00105 0.00105 0.000001000.00000
44 A28 0.00779 -0.00779 0.000001000.00000
45 A29 -0.00072 0.00072 0.000001000.00000
46 A30 -0.01573 0.01573 0.000001000.00000
47 D1 -0.00654 0.00654 0.000001000.00000
48 D2 0.05532 -0.05532 0.000001000.00000
49 D3 0.07264 -0.07264 0.000001000.00000
50 D4 -0.00856 0.00856 0.000001000.00000
51 D5 0.05330 -0.05330 0.000001000.00000
52 D6 0.07062 -0.07062 0.000001000.00000
53 D7 0.07062 -0.07062 0.000001000.00000
54 D8 0.05330 -0.05330 0.000001000.00000
55 D9 -0.00856 0.00856 0.000001000.00000
56 D10 0.07264 -0.07264 0.000001000.00000
57 D11 0.05532 -0.05532 0.000001000.00000
58 D12 -0.00654 0.00654 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08014 -0.08014 0.000001000.00000
61 D15 0.03739 -0.03739 0.000001000.00000
62 D16 -0.03739 0.03739 0.000001000.00000
63 D17 0.04275 -0.04275 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08014 0.08014 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04275 0.04275 0.000001000.00000
68 D22 0.03739 -0.03739 0.000001000.00000
69 D23 0.08014 -0.08014 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04275 0.04275 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08014 0.08014 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04275 -0.04275 0.000001000.00000
76 D30 -0.03739 0.03739 0.000001000.00000
77 D31 -0.07062 0.07062 0.000001000.00000
78 D32 -0.07264 0.07264 0.000001000.00000
79 D33 0.00856 -0.00856 0.000001000.00000
80 D34 0.00654 -0.00654 0.000001000.00000
81 D35 -0.05330 0.05330 0.000001000.00000
82 D36 -0.05532 0.05532 0.000001000.00000
83 D37 -0.07062 0.07062 0.000001000.00000
84 D38 -0.05330 0.05330 0.000001000.00000
85 D39 0.00856 -0.00856 0.000001000.00000
86 D40 -0.07264 0.07264 0.000001000.00000
87 D41 -0.05532 0.05532 0.000001000.00000
88 D42 0.00654 -0.00654 0.000001000.00000
RFO step: Lambda0=1.624892230D-02 Lambda=-1.38206871D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.744
Iteration 1 RMS(Cart)= 0.03874167 RMS(Int)= 0.00148911
Iteration 2 RMS(Cart)= 0.00161201 RMS(Int)= 0.00063927
Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00063927
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063927
ClnCor: largest displacement from symmetrization is 2.31D-05 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.64485 -0.01248 0.00000 -0.01504 -0.01523 2.62962
R2 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04270
R3 2.64485 -0.01248 0.00000 -0.01504 -0.01523 2.62962
R4 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344
R5 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547
R6 6.54758 -0.01682 0.00000 -0.18491 -0.18476 6.36281
R7 6.54758 -0.01682 0.00000 -0.18487 -0.18476 6.36281
R8 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547
R9 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344
R10 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344
R11 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547
R12 2.64485 -0.01248 0.00000 -0.01504 -0.01523 2.62962
R13 2.64485 -0.01248 0.00000 -0.01504 -0.01523 2.62962
R14 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04270
R15 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547
R16 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344
A1 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374
A2 2.20077 0.00238 0.00000 -0.01356 -0.01381 2.18695
A3 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374
A4 2.18327 -0.00466 0.00000 -0.02748 -0.02878 2.15449
A5 2.01401 0.00579 0.00000 0.02688 0.02549 2.03950
A6 0.93929 0.00185 0.00000 0.01247 0.01231 0.95160
A7 2.07393 -0.00231 0.00000 -0.01441 -0.01630 2.05763
A8 1.66946 -0.00096 0.00000 0.00827 0.00839 1.67785
A9 2.25130 0.00493 0.00000 0.05133 0.05074 2.30204
A10 0.93929 0.00185 0.00000 0.01246 0.01231 0.95160
A11 2.01401 0.00579 0.00000 0.02688 0.02549 2.03950
A12 2.18327 -0.00466 0.00000 -0.02748 -0.02878 2.15449
A13 2.25130 0.00493 0.00000 0.05133 0.05074 2.30204
A14 1.66946 -0.00096 0.00000 0.00827 0.00839 1.67785
A15 2.07393 -0.00231 0.00000 -0.01441 -0.01630 2.05763
A16 1.66946 -0.00096 0.00000 0.00827 0.00839 1.67785
A17 2.25130 0.00493 0.00000 0.05133 0.05074 2.30204
A18 0.93929 0.00185 0.00000 0.01246 0.01231 0.95160
A19 2.07393 -0.00231 0.00000 -0.01441 -0.01630 2.05763
A20 2.18327 -0.00466 0.00000 -0.02748 -0.02878 2.15449
A21 2.01401 0.00579 0.00000 0.02688 0.02549 2.03950
A22 2.20077 0.00238 0.00000 -0.01356 -0.01381 2.18695
A23 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374
A24 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374
A25 0.93929 0.00185 0.00000 0.01247 0.01231 0.95160
A26 2.25130 0.00493 0.00000 0.05133 0.05074 2.30204
A27 1.66946 -0.00096 0.00000 0.00827 0.00839 1.67785
A28 2.01401 0.00579 0.00000 0.02688 0.02549 2.03950
A29 2.18327 -0.00466 0.00000 -0.02748 -0.02878 2.15449
A30 2.07393 -0.00231 0.00000 -0.01441 -0.01630 2.05763
D1 -2.91063 -0.01040 0.00000 -0.12708 -0.12659 -3.03721
D2 0.39940 -0.00202 0.00000 -0.02154 -0.02152 0.37788
D3 -1.71320 -0.00508 0.00000 -0.07156 -0.07206 -1.78526
D4 -0.18524 -0.00561 0.00000 -0.12058 -0.12017 -0.30542
D5 3.12478 0.00277 0.00000 -0.01504 -0.01510 3.10968
D6 1.01218 -0.00029 0.00000 -0.06506 -0.06564 0.94654
D7 -1.01218 0.00029 0.00000 0.06507 0.06564 -0.94654
D8 -3.12478 -0.00277 0.00000 0.01504 0.01510 -3.10968
D9 0.18524 0.00561 0.00000 0.12058 0.12017 0.30542
D10 1.71320 0.00508 0.00000 0.07157 0.07206 1.78526
D11 -0.39940 0.00202 0.00000 0.02155 0.02152 -0.37788
D12 2.91063 0.01040 0.00000 0.12708 0.12659 3.03721
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.47918 0.00649 0.00000 0.01428 0.01442 -1.46476
D15 0.87194 0.00627 0.00000 0.04983 0.05027 0.92221
D16 -0.87194 -0.00627 0.00000 -0.04983 -0.05027 -0.92221
D17 0.79048 0.00023 0.00000 -0.03555 -0.03586 0.75462
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.47918 -0.00649 0.00000 -0.01428 -0.01442 1.46476
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.79048 -0.00023 0.00000 0.03555 0.03586 -0.75462
D22 -0.87194 -0.00627 0.00000 -0.04983 -0.05027 -0.92221
D23 1.47918 -0.00649 0.00000 -0.01427 -0.01442 1.46476
D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D25 0.79048 0.00023 0.00000 -0.03556 -0.03586 0.75462
D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D27 -1.47918 0.00649 0.00000 0.01427 0.01442 -1.46476
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.79048 -0.00023 0.00000 0.03556 0.03586 -0.75462
D30 0.87194 0.00627 0.00000 0.04983 0.05027 0.92221
D31 1.01218 -0.00029 0.00000 -0.06507 -0.06564 0.94654
D32 -1.71320 -0.00508 0.00000 -0.07157 -0.07206 -1.78526
D33 -0.18524 -0.00561 0.00000 -0.12058 -0.12017 -0.30542
D34 -2.91063 -0.01040 0.00000 -0.12708 -0.12659 -3.03721
D35 3.12478 0.00277 0.00000 -0.01504 -0.01510 3.10968
D36 0.39940 -0.00202 0.00000 -0.02155 -0.02152 0.37788
D37 -1.01218 0.00029 0.00000 0.06506 0.06564 -0.94654
D38 -3.12478 -0.00277 0.00000 0.01504 0.01510 -3.10968
D39 0.18524 0.00561 0.00000 0.12058 0.12017 0.30542
D40 1.71320 0.00508 0.00000 0.07156 0.07206 1.78526
D41 -0.39940 0.00202 0.00000 0.02154 0.02152 -0.37788
D42 2.91063 0.01040 0.00000 0.12708 0.12659 3.03721
Item Value Threshold Converged?
Maximum Force 0.016817 0.000450 NO
RMS Force 0.005726 0.000300 NO
Maximum Displacement 0.100036 0.001800 NO
RMS Displacement 0.038730 0.001200 NO
Predicted change in Energy=-1.858626D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.128436 0.409935 -0.780981
2 6 0 -1.631368 -0.173934 0.377692
3 1 0 -1.145276 1.490584 -0.800147
4 1 0 -1.591768 -1.231121 0.574351
5 1 0 -2.299501 0.424818 0.973754
6 6 0 -0.228095 -0.188160 -1.657357
7 6 0 0.228095 0.188160 1.657357
8 1 0 0.095397 0.400539 -2.499367
9 1 0 -0.037117 -1.246881 -1.680230
10 1 0 0.037117 1.246881 1.680230
11 1 0 -0.095397 -0.400539 2.499367
12 6 0 1.128436 -0.409935 0.780981
13 6 0 1.631368 0.173934 -0.377692
14 1 0 1.145276 -1.490584 0.800147
15 1 0 2.299501 -0.424818 -0.973754
16 1 0 1.591768 1.231121 -0.574351
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.391534 0.000000
3 H 1.080950 2.096237 0.000000
4 H 2.178225 1.076051 3.081603 0.000000
5 H 2.109670 1.077124 2.369560 1.844598 0.000000
6 C 1.391534 2.472003 2.096237 2.815651 3.404292
7 C 2.799081 2.286101 3.101900 2.549346 2.629080
8 H 2.109670 3.404292 2.369560 3.867375 4.218850
9 H 2.178225 2.815651 3.081603 2.738672 3.867375
10 H 2.848957 2.549346 2.758571 3.164921 2.575787
11 H 3.533373 2.629080 3.945300 2.575787 2.804779
12 C 2.864505 2.799081 3.358825 2.848957 3.533373
13 C 2.799081 3.367055 3.101900 3.642687 4.164261
14 H 3.358825 3.101900 4.085943 2.758571 3.945300
15 H 3.533373 4.164261 3.945300 4.264824 5.066111
16 H 2.848957 3.642687 2.758571 4.185338 4.264824
6 7 8 9 10
6 C 0.000000
7 C 3.367055 0.000000
8 H 1.077124 4.164261 0.000000
9 H 1.076051 3.642687 1.844598 0.000000
10 H 3.642687 1.076051 4.264824 4.185338 0.000000
11 H 4.164261 1.077124 5.066111 4.264824 1.844598
12 C 2.799081 1.391534 3.533373 2.848957 2.178225
13 C 2.286101 2.472003 2.629080 2.549346 2.815651
14 H 3.101900 2.096237 3.945300 2.758571 3.081603
15 H 2.629080 3.404292 2.804779 2.575787 3.867375
16 H 2.549346 2.815651 2.575787 3.164921 2.738672
11 12 13 14 15
11 H 0.000000
12 C 2.109670 0.000000
13 C 3.404292 1.391534 0.000000
14 H 2.369560 1.080950 2.096237 0.000000
15 H 4.218850 2.109670 1.077124 2.369560 0.000000
16 H 3.867375 2.178225 1.076051 3.081603 1.844598
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.283160 1.403983 0.000000
2 6 0 0.283160 1.107423 -1.236002
3 1 0 -1.357074 1.527116 0.000000
4 1 0 1.323582 0.867360 -1.369336
5 1 0 -0.288812 1.372328 -2.109425
6 6 0 0.283160 1.107423 1.236002
7 6 0 -0.283160 -1.107423 -1.236002
8 1 0 -0.288812 1.372328 2.109425
9 1 0 1.323582 0.867360 1.369336
10 1 0 -1.323582 -0.867360 -1.369336
11 1 0 0.288812 -1.372328 -2.109425
12 6 0 0.283160 -1.403983 0.000000
13 6 0 -0.283160 -1.107423 1.236002
14 1 0 1.357074 -1.527116 0.000000
15 1 0 0.288812 -1.372328 2.109425
16 1 0 -1.323582 -0.867360 1.369336
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3744953 3.6520138 2.2918821
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 225.8717559200 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG)
(AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG)
(BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.597558393 A.U. after 10 cycles
Convg = 0.3810D-08 -V/T = 2.0029
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.005991463 -0.013789047 0.004227816
2 6 0.022778323 0.015871732 0.000077560
3 1 -0.011588682 -0.003057255 -0.007969628
4 1 -0.006540917 0.002727675 -0.007063606
5 1 0.000103277 -0.006594683 0.001971912
6 6 0.008274124 0.016018768 0.021111793
7 6 -0.008274124 -0.016018768 -0.021111793
8 1 0.001836676 -0.006612255 -0.000541892
9 1 -0.008909539 0.002751687 -0.003628590
10 1 0.008909539 -0.002751687 0.003628590
11 1 -0.001836676 0.006612255 0.000541892
12 6 -0.005991463 0.013789047 -0.004227816
13 6 -0.022778323 -0.015871732 -0.000077560
14 1 0.011588682 0.003057255 0.007969628
15 1 -0.000103277 0.006594683 -0.001971912
16 1 0.006540917 -0.002727675 0.007063606
-------------------------------------------------------------------
Cartesian Forces: Max 0.022778323 RMS 0.009763076
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.011962139 RMS 0.003946561
Search for a saddle point.
Step number 5 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
ITU= 0 0 0 0 0
Eigenvalues --- 0.00443 0.00896 0.01161 0.01457 0.01523
Eigenvalues --- 0.01621 0.02171 0.02185 0.02185 0.02243
Eigenvalues --- 0.02574 0.02702 0.03096 0.03476 0.06072
Eigenvalues --- 0.06793 0.09412 0.09621 0.09724 0.11519
Eigenvalues --- 0.12176 0.12322 0.13280 0.13679 0.14907
Eigenvalues --- 0.14918 0.17787 0.21521 0.34433 0.34436
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34518 0.34598 0.34622 0.35585 0.37368
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D14 D27 D19
1 0.23446 0.23446 0.22172 0.22172 0.22172
D23 D21 D29 D17 D25
1 0.22172 0.22128 0.22128 0.22128 0.22128
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9975
Tangent TS vect // Eig F Eigenval
1 R1 0.03385 -0.00545 0.00000 0.01457
2 R2 0.00000 0.00000 0.00000 0.00896
3 R3 -0.03385 0.00545 -0.02243 0.01161
4 R4 0.00130 0.00000 0.00000 0.00443
5 R5 0.00178 0.00000 0.00851 0.01523
6 R6 -0.65779 0.65997 0.00000 0.01621
7 R7 0.65779 -0.65997 0.00000 0.02171
8 R8 -0.00178 0.00000 0.00000 0.02185
9 R9 -0.00130 0.00000 0.00000 0.02185
10 R10 -0.00130 0.00000 -0.00504 0.02243
11 R11 -0.00178 0.00000 0.00000 0.02574
12 R12 -0.03385 0.00545 0.00094 0.02702
13 R13 0.03385 -0.00545 0.00000 0.03096
14 R14 0.00000 0.00000 0.00000 0.03476
15 R15 0.00178 0.00000 0.00000 0.06072
16 R16 0.00130 0.00000 -0.02022 0.06793
17 A1 0.01008 0.00009 0.00645 0.09412
18 A2 0.00000 0.00000 0.00000 0.09621
19 A3 -0.01008 -0.00009 0.00000 0.09724
20 A4 -0.00430 0.00913 0.00000 0.11519
21 A5 0.00604 -0.00460 0.00000 0.12176
22 A6 0.07602 -0.07955 0.00000 0.12322
23 A7 -0.01600 0.01205 -0.00333 0.13280
24 A8 0.00125 0.00418 0.00000 0.13679
25 A9 -0.01685 0.01007 0.00000 0.14907
26 A10 -0.07602 0.07955 0.00000 0.14918
27 A11 -0.00604 0.00460 0.00000 0.17787
28 A12 0.00430 -0.00913 -0.00009 0.21521
29 A13 0.01685 -0.01007 -0.00313 0.34433
30 A14 -0.00125 -0.00418 0.00000 0.34436
31 A15 0.01600 -0.01205 0.00000 0.34436
32 A16 -0.00125 -0.00418 0.00000 0.34436
33 A17 0.01685 -0.01007 0.00000 0.34441
34 A18 -0.07602 0.07955 0.00000 0.34441
35 A19 0.01600 -0.01205 0.00000 0.34441
36 A20 0.00430 -0.00913 -0.00679 0.34518
37 A21 -0.00604 0.00460 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00604 0.34622
39 A23 -0.01008 -0.00009 -0.01466 0.35585
40 A24 0.01008 0.00009 0.00000 0.37368
41 A25 0.07602 -0.07955 0.00000 0.39079
42 A26 -0.01685 0.01007 0.00000 0.39079
43 A27 0.00125 0.00418 0.000001000.00000
44 A28 0.00604 -0.00460 0.000001000.00000
45 A29 -0.00430 0.00913 0.000001000.00000
46 A30 -0.01600 0.01205 0.000001000.00000
47 D1 -0.00647 0.01117 0.000001000.00000
48 D2 0.05638 -0.06085 0.000001000.00000
49 D3 0.07038 -0.06527 0.000001000.00000
50 D4 -0.00855 0.01116 0.000001000.00000
51 D5 0.05431 -0.06087 0.000001000.00000
52 D6 0.06830 -0.06529 0.000001000.00000
53 D7 0.06830 -0.06529 0.000001000.00000
54 D8 0.05431 -0.06087 0.000001000.00000
55 D9 -0.00855 0.01116 0.000001000.00000
56 D10 0.07038 -0.06527 0.000001000.00000
57 D11 0.05638 -0.06085 0.000001000.00000
58 D12 -0.00647 0.01117 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08222 -0.07880 0.000001000.00000
61 D15 0.03739 -0.04066 0.000001000.00000
62 D16 -0.03739 0.04066 0.000001000.00000
63 D17 0.04483 -0.03814 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08222 0.07880 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04483 0.03814 0.000001000.00000
68 D22 0.03739 -0.04066 0.000001000.00000
69 D23 0.08222 -0.07880 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04483 0.03814 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08222 0.07880 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04483 -0.03814 0.000001000.00000
76 D30 -0.03739 0.04066 0.000001000.00000
77 D31 -0.06830 0.06529 0.000001000.00000
78 D32 -0.07038 0.06527 0.000001000.00000
79 D33 0.00855 -0.01116 0.000001000.00000
80 D34 0.00647 -0.01117 0.000001000.00000
81 D35 -0.05431 0.06087 0.000001000.00000
82 D36 -0.05638 0.06085 0.000001000.00000
83 D37 -0.06830 0.06529 0.000001000.00000
84 D38 -0.05431 0.06087 0.000001000.00000
85 D39 0.00855 -0.01116 0.000001000.00000
86 D40 -0.07038 0.06527 0.000001000.00000
87 D41 -0.05638 0.06085 0.000001000.00000
88 D42 0.00647 -0.01117 0.000001000.00000
RFO step: Lambda0=1.456594795D-02 Lambda=-2.28358100D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.706
Iteration 1 RMS(Cart)= 0.04058164 RMS(Int)= 0.00185815
Iteration 2 RMS(Cart)= 0.00213949 RMS(Int)= 0.00072495
Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00072495
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072495
ClnCor: largest displacement from symmetrization is 6.03D-05 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62962 -0.00671 0.00000 -0.01271 -0.01249 2.61713
R2 2.04270 -0.00273 0.00000 -0.00407 -0.00407 2.03863
R3 2.62962 -0.00671 0.00000 -0.01271 -0.01249 2.61713
R4 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835
R5 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108
R6 6.36281 -0.01196 0.00000 -0.17409 -0.17429 6.18853
R7 6.36281 -0.01196 0.00000 -0.17398 -0.17429 6.18853
R8 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108
R9 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835
R10 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835
R11 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108
R12 2.62962 -0.00671 0.00000 -0.01271 -0.01249 2.61713
R13 2.62962 -0.00671 0.00000 -0.01271 -0.01249 2.61713
R14 2.04270 -0.00273 0.00000 -0.00407 -0.00407 2.03863
R15 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108
R16 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835
A1 2.01374 0.00087 0.00000 0.01571 0.01558 2.02932
A2 2.18695 -0.00074 0.00000 -0.02798 -0.02764 2.15931
A3 2.01374 0.00087 0.00000 0.01571 0.01558 2.02932
A4 2.15449 -0.00344 0.00000 -0.03326 -0.03460 2.11989
A5 2.03950 0.00368 0.00000 0.02933 0.02729 2.06679
A6 0.95160 0.00183 0.00000 0.01791 0.01786 0.96947
A7 2.05763 -0.00179 0.00000 -0.02170 -0.02338 2.03424
A8 1.67785 -0.00094 0.00000 0.00298 0.00325 1.68109
A9 2.30204 0.00393 0.00000 0.05729 0.05644 2.35848
A10 0.95160 0.00183 0.00000 0.01789 0.01786 0.96947
A11 2.03950 0.00368 0.00000 0.02933 0.02729 2.06679
A12 2.15449 -0.00344 0.00000 -0.03326 -0.03460 2.11989
A13 2.30204 0.00393 0.00000 0.05729 0.05644 2.35848
A14 1.67785 -0.00094 0.00000 0.00298 0.00325 1.68109
A15 2.05763 -0.00179 0.00000 -0.02169 -0.02338 2.03424
A16 1.67785 -0.00094 0.00000 0.00298 0.00325 1.68109
A17 2.30204 0.00393 0.00000 0.05729 0.05644 2.35848
A18 0.95160 0.00183 0.00000 0.01789 0.01786 0.96947
A19 2.05763 -0.00179 0.00000 -0.02169 -0.02338 2.03424
A20 2.15449 -0.00344 0.00000 -0.03326 -0.03460 2.11989
A21 2.03950 0.00368 0.00000 0.02933 0.02729 2.06679
A22 2.18695 -0.00074 0.00000 -0.02798 -0.02764 2.15931
A23 2.01374 0.00087 0.00000 0.01571 0.01558 2.02932
A24 2.01374 0.00087 0.00000 0.01571 0.01558 2.02932
A25 0.95160 0.00183 0.00000 0.01791 0.01786 0.96947
A26 2.30204 0.00393 0.00000 0.05729 0.05644 2.35848
A27 1.67785 -0.00094 0.00000 0.00298 0.00325 1.68109
A28 2.03950 0.00368 0.00000 0.02933 0.02729 2.06679
A29 2.15449 -0.00344 0.00000 -0.03326 -0.03460 2.11989
A30 2.05763 -0.00179 0.00000 -0.02170 -0.02338 2.03424
D1 -3.03721 -0.00783 0.00000 -0.13113 -0.13069 3.11528
D2 0.37788 -0.00105 0.00000 -0.01978 -0.01961 0.35827
D3 -1.78526 -0.00424 0.00000 -0.07766 -0.07829 -1.86354
D4 -0.30542 -0.00474 0.00000 -0.11669 -0.11618 -0.42159
D5 3.10968 0.00204 0.00000 -0.00534 -0.00509 3.10459
D6 0.94654 -0.00115 0.00000 -0.06322 -0.06377 0.88277
D7 -0.94654 0.00115 0.00000 0.06323 0.06377 -0.88277
D8 -3.10968 -0.00204 0.00000 0.00535 0.00509 -3.10459
D9 0.30542 0.00474 0.00000 0.11669 0.11618 0.42159
D10 1.78526 0.00424 0.00000 0.07767 0.07829 1.86354
D11 -0.37788 0.00105 0.00000 0.01979 0.01961 -0.35827
D12 3.03721 0.00783 0.00000 0.13113 0.13069 -3.11528
D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D14 -1.46476 0.00452 0.00000 0.02262 0.02317 -1.44159
D15 0.92221 0.00443 0.00000 0.05269 0.05320 0.97541
D16 -0.92221 -0.00443 0.00000 -0.05269 -0.05320 -0.97541
D17 0.75462 0.00009 0.00000 -0.03007 -0.03003 0.72459
D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.46476 -0.00452 0.00000 -0.02262 -0.02317 1.44159
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.75462 -0.00009 0.00000 0.03007 0.03003 -0.72459
D22 -0.92221 -0.00443 0.00000 -0.05268 -0.05320 -0.97541
D23 1.46476 -0.00452 0.00000 -0.02261 -0.02317 1.44159
D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D25 0.75462 0.00009 0.00000 -0.03007 -0.03003 0.72459
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.46476 0.00452 0.00000 0.02261 0.02317 -1.44159
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.75462 -0.00009 0.00000 0.03007 0.03003 -0.72459
D30 0.92221 0.00443 0.00000 0.05268 0.05320 0.97541
D31 0.94654 -0.00115 0.00000 -0.06323 -0.06377 0.88277
D32 -1.78526 -0.00424 0.00000 -0.07767 -0.07829 -1.86354
D33 -0.30542 -0.00474 0.00000 -0.11669 -0.11618 -0.42159
D34 -3.03721 -0.00783 0.00000 -0.13113 -0.13069 3.11528
D35 3.10968 0.00204 0.00000 -0.00535 -0.00509 3.10459
D36 0.37788 -0.00105 0.00000 -0.01979 -0.01961 0.35827
D37 -0.94654 0.00115 0.00000 0.06322 0.06377 -0.88277
D38 -3.10968 -0.00204 0.00000 0.00534 0.00509 -3.10459
D39 0.30542 0.00474 0.00000 0.11669 0.11618 0.42159
D40 1.78526 0.00424 0.00000 0.07766 0.07829 1.86354
D41 -0.37788 0.00105 0.00000 0.01978 0.01961 -0.35827
D42 3.03721 0.00783 0.00000 0.13113 0.13069 -3.11528
Item Value Threshold Converged?
Maximum Force 0.011962 0.000450 NO
RMS Force 0.003947 0.000300 NO
Maximum Displacement 0.094318 0.001800 NO
RMS Displacement 0.040305 0.001200 NO
Predicted change in Energy=-1.351400D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.117775 0.430285 -0.773772
2 6 0 -1.582067 -0.152579 0.393582
3 1 0 -1.195187 1.504575 -0.834661
4 1 0 -1.567083 -1.216765 0.532795
5 1 0 -2.272381 0.402004 1.002764
6 6 0 -0.195577 -0.166634 -1.617129
7 6 0 0.195577 0.166634 1.617129
8 1 0 0.132004 0.377629 -2.484116
9 1 0 -0.067088 -1.231972 -1.642523
10 1 0 0.067088 1.231972 1.642523
11 1 0 -0.132004 -0.377629 2.484116
12 6 0 1.117775 -0.430285 0.773772
13 6 0 1.582067 0.152579 -0.393582
14 1 0 1.195187 -1.504575 0.834661
15 1 0 2.272381 -0.402004 -1.002764
16 1 0 1.567083 1.216765 -0.532795
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.384923 0.000000
3 H 1.078795 2.098670 0.000000
4 H 2.149830 1.073358 3.068214 0.000000
5 H 2.118961 1.074802 2.398362 1.827220 0.000000
6 C 1.384923 2.442439 2.098670 2.757893 3.391210
7 C 2.740586 2.181509 3.120190 2.489286 2.554146
8 H 2.118961 3.391210 2.398362 3.811921 4.235563
9 H 2.149830 2.757893 3.068214 2.642390 3.811921
10 H 2.808039 2.489286 2.793580 3.146160 2.563446
11 H 3.498329 2.554146 3.960724 2.563446 2.717250
12 C 2.851870 2.740586 3.417680 2.808039 3.498329
13 C 2.740586 3.274827 3.120190 3.556743 4.107161
14 H 3.417680 3.120190 4.189929 2.793580 3.960724
15 H 3.498329 4.107161 3.960724 4.214649 5.032240
16 H 2.808039 3.556743 2.793580 4.108594 4.214649
6 7 8 9 10
6 C 0.000000
7 C 3.274827 0.000000
8 H 1.074802 4.107161 0.000000
9 H 1.073358 3.556743 1.827220 0.000000
10 H 3.556743 1.073358 4.214649 4.108594 0.000000
11 H 4.107161 1.074802 5.032240 4.214649 1.827220
12 C 2.740586 1.384923 3.498329 2.808039 2.149830
13 C 2.181509 2.442439 2.554146 2.489286 2.757893
14 H 3.120190 2.098670 3.960724 2.793580 3.068214
15 H 2.554146 3.391210 2.717250 2.563446 3.811921
16 H 2.489286 2.757893 2.563446 3.146160 2.642390
11 12 13 14 15
11 H 0.000000
12 C 2.118961 0.000000
13 C 3.391210 1.384923 0.000000
14 H 2.398362 1.078795 2.098670 0.000000
15 H 4.235563 2.118961 1.074802 2.398362 0.000000
16 H 3.811921 2.149830 1.073358 3.068214 1.827220
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.277679 1.398637 0.000000
2 6 0 0.277679 1.054817 -1.221220
3 1 0 -1.334584 1.614857 0.000000
4 1 0 1.325879 0.846537 -1.321195
5 1 0 -0.243852 1.336562 -2.117782
6 6 0 0.277679 1.054817 1.221220
7 6 0 -0.277679 -1.054817 -1.221220
8 1 0 -0.243852 1.336562 2.117782
9 1 0 1.325879 0.846537 1.321195
10 1 0 -1.325879 -0.846537 -1.321195
11 1 0 0.243852 -1.336562 -2.117782
12 6 0 0.277679 -1.398637 0.000000
13 6 0 -0.277679 -1.054817 1.221220
14 1 0 1.334584 -1.614857 0.000000
15 1 0 0.243852 -1.336562 2.117782
16 1 0 -1.325879 -0.846537 1.321195
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4707650 3.8236990 2.3778509
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 228.7396741438 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU)
(AG) (BU) (AU)
Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG)
(AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG)
(BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.610736209 A.U. after 10 cycles
Convg = 0.3685D-08 -V/T = 2.0022
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001028391 -0.002759967 0.000728422
2 6 0.014808970 0.008291850 0.002414248
3 1 -0.007508059 -0.002029674 -0.005163009
4 1 -0.004271499 0.000497821 -0.003544581
5 1 -0.000672501 -0.003197800 0.001087595
6 6 0.007575396 0.008365181 0.012904499
7 6 -0.007575396 -0.008365181 -0.012904499
8 1 0.000756546 -0.003212287 -0.000984833
9 1 -0.004828251 0.000503465 -0.002737170
10 1 0.004828251 -0.000503465 0.002737170
11 1 -0.000756546 0.003212287 0.000984833
12 6 -0.001028391 0.002759967 -0.000728422
13 6 -0.014808970 -0.008291850 -0.002414248
14 1 0.007508059 0.002029674 0.005163009
15 1 0.000672501 0.003197800 -0.001087595
16 1 0.004271499 -0.000497821 0.003544581
-------------------------------------------------------------------
Cartesian Forces: Max 0.014808970 RMS 0.005664097
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006464593 RMS 0.002181033
Search for a saddle point.
Step number 6 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6
ITU= 0 0 0 0 0 0
Eigenvalues --- 0.00448 0.00870 0.01410 0.01444 0.01554
Eigenvalues --- 0.01623 0.02151 0.02161 0.02164 0.02225
Eigenvalues --- 0.02544 0.02712 0.03203 0.03486 0.05910
Eigenvalues --- 0.06647 0.09055 0.09069 0.09283 0.11328
Eigenvalues --- 0.12161 0.12530 0.13120 0.14006 0.14905
Eigenvalues --- 0.14918 0.17876 0.21381 0.34436 0.34436
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34529 0.34598 0.34620 0.35754 0.37351
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D25 D17 D21
1 0.23960 0.23960 0.22288 0.22288 0.22288
D29 D27 D14 D19 D23
1 0.22288 0.22226 0.22226 0.22226 0.22226
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9961
Tangent TS vect // Eig F Eigenval
1 R1 0.03205 -0.00603 0.00000 0.01444
2 R2 0.00000 0.00000 0.00000 0.00870
3 R3 -0.03205 0.00603 -0.01286 0.01410
4 R4 0.00130 0.00000 0.00000 0.00448
5 R5 0.00178 0.00000 -0.01089 0.01554
6 R6 -0.65731 0.65646 0.00000 0.01623
7 R7 0.65731 -0.65646 0.00000 0.02151
8 R8 -0.00178 0.00000 0.00000 0.02161
9 R9 -0.00130 0.00000 0.00000 0.02164
10 R10 -0.00130 0.00000 0.00198 0.02225
11 R11 -0.00178 0.00000 0.00000 0.02544
12 R12 -0.03205 0.00603 0.00074 0.02712
13 R13 0.03205 -0.00603 0.00000 0.03203
14 R14 0.00000 0.00000 0.00000 0.03486
15 R15 0.00178 0.00000 0.00000 0.05910
16 R16 0.00130 0.00000 -0.01003 0.06647
17 A1 0.01007 0.00012 0.00280 0.09055
18 A2 0.00000 0.00000 0.00000 0.09069
19 A3 -0.01007 -0.00012 0.00000 0.09283
20 A4 -0.00793 0.00651 0.00000 0.11328
21 A5 0.00387 -0.00752 0.00000 0.12161
22 A6 0.07526 -0.07854 0.00000 0.12530
23 A7 -0.01637 0.01600 -0.00182 0.13120
24 A8 0.00394 0.00968 0.00000 0.14006
25 A9 -0.01692 0.01412 0.00000 0.14905
26 A10 -0.07526 0.07854 0.00000 0.14918
27 A11 -0.00387 0.00752 0.00000 0.17876
28 A12 0.00793 -0.00651 -0.00183 0.21381
29 A13 0.01692 -0.01412 -0.00061 0.34436
30 A14 -0.00394 -0.00968 0.00000 0.34436
31 A15 0.01637 -0.01600 0.00000 0.34436
32 A16 -0.00394 -0.00968 0.00000 0.34436
33 A17 0.01692 -0.01412 0.00000 0.34441
34 A18 -0.07526 0.07854 0.00000 0.34441
35 A19 0.01637 -0.01600 0.00000 0.34441
36 A20 0.00793 -0.00651 -0.00164 0.34529
37 A21 -0.00387 0.00752 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00229 0.34620
39 A23 -0.01007 -0.00012 -0.00261 0.35754
40 A24 0.01007 0.00012 0.00000 0.37351
41 A25 0.07526 -0.07854 0.00000 0.39079
42 A26 -0.01692 0.01412 0.00000 0.39079
43 A27 0.00394 0.00968 0.000001000.00000
44 A28 0.00387 -0.00752 0.000001000.00000
45 A29 -0.00793 0.00651 0.000001000.00000
46 A30 -0.01637 0.01600 0.000001000.00000
47 D1 -0.00610 -0.00742 0.000001000.00000
48 D2 0.05789 -0.05519 0.000001000.00000
49 D3 0.06847 -0.06347 0.000001000.00000
50 D4 -0.00818 -0.00744 0.000001000.00000
51 D5 0.05582 -0.05521 0.000001000.00000
52 D6 0.06639 -0.06350 0.000001000.00000
53 D7 0.06639 -0.06350 0.000001000.00000
54 D8 0.05582 -0.05521 0.000001000.00000
55 D9 -0.00818 -0.00744 0.000001000.00000
56 D10 0.06847 -0.06347 0.000001000.00000
57 D11 0.05789 -0.05519 0.000001000.00000
58 D12 -0.00610 -0.00742 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08493 -0.09195 0.000001000.00000
61 D15 0.03786 -0.02688 0.000001000.00000
62 D16 -0.03786 0.02688 0.000001000.00000
63 D17 0.04707 -0.06507 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08493 0.09195 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04707 0.06507 0.000001000.00000
68 D22 0.03786 -0.02688 0.000001000.00000
69 D23 0.08493 -0.09195 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04707 0.06507 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08493 0.09195 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04707 -0.06507 0.000001000.00000
76 D30 -0.03786 0.02688 0.000001000.00000
77 D31 -0.06639 0.06350 0.000001000.00000
78 D32 -0.06847 0.06347 0.000001000.00000
79 D33 0.00818 0.00744 0.000001000.00000
80 D34 0.00610 0.00742 0.000001000.00000
81 D35 -0.05582 0.05521 0.000001000.00000
82 D36 -0.05789 0.05519 0.000001000.00000
83 D37 -0.06639 0.06350 0.000001000.00000
84 D38 -0.05582 0.05521 0.000001000.00000
85 D39 0.00818 0.00744 0.000001000.00000
86 D40 -0.06847 0.06347 0.000001000.00000
87 D41 -0.05789 0.05519 0.000001000.00000
88 D42 0.00610 0.00742 0.000001000.00000
RFO step: Lambda0=1.444450023D-02 Lambda=-1.21481094D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.872
Iteration 1 RMS(Cart)= 0.04435958 RMS(Int)= 0.00224740
Iteration 2 RMS(Cart)= 0.00293282 RMS(Int)= 0.00078254
Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00078253
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078253
ClnCor: largest displacement from symmetrization is 1.81D-04 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61713 -0.00114 0.00000 0.00278 0.00304 2.62016
R2 2.03863 -0.00119 0.00000 -0.00266 -0.00266 2.03597
R3 2.61713 -0.00114 0.00000 0.00279 0.00304 2.62016
R4 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02988
R5 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03111
R6 6.18853 -0.00646 0.00000 -0.16957 -0.16974 6.01878
R7 6.18853 -0.00646 0.00000 -0.16990 -0.16974 6.01878
R8 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03111
R9 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02988
R10 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02988
R11 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03111
R12 2.61713 -0.00114 0.00000 0.00279 0.00304 2.62016
R13 2.61713 -0.00114 0.00000 0.00278 0.00304 2.62016
R14 2.03863 -0.00119 0.00000 -0.00266 -0.00266 2.03597
R15 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03111
R16 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02988
A1 2.02932 0.00120 0.00000 0.01677 0.01664 2.04596
A2 2.15931 -0.00208 0.00000 -0.03242 -0.03203 2.12729
A3 2.02932 0.00120 0.00000 0.01677 0.01664 2.04596
A4 2.11989 -0.00181 0.00000 -0.02715 -0.02847 2.09141
A5 2.06679 0.00156 0.00000 0.01500 0.01249 2.07928
A6 0.96947 0.00137 0.00000 0.02798 0.02760 0.99706
A7 2.03424 -0.00116 0.00000 -0.02570 -0.02744 2.00680
A8 1.68109 -0.00084 0.00000 -0.00483 -0.00458 1.67652
A9 2.35848 0.00278 0.00000 0.06537 0.06489 2.42337
A10 0.96947 0.00137 0.00000 0.02802 0.02760 0.99706
A11 2.06679 0.00156 0.00000 0.01500 0.01249 2.07928
A12 2.11989 -0.00181 0.00000 -0.02715 -0.02847 2.09141
A13 2.35848 0.00278 0.00000 0.06536 0.06489 2.42337
A14 1.68109 -0.00084 0.00000 -0.00483 -0.00458 1.67652
A15 2.03424 -0.00116 0.00000 -0.02570 -0.02744 2.00680
A16 1.68109 -0.00084 0.00000 -0.00483 -0.00458 1.67652
A17 2.35848 0.00278 0.00000 0.06536 0.06489 2.42337
A18 0.96947 0.00137 0.00000 0.02802 0.02760 0.99706
A19 2.03424 -0.00116 0.00000 -0.02570 -0.02744 2.00680
A20 2.11989 -0.00181 0.00000 -0.02715 -0.02847 2.09141
A21 2.06679 0.00156 0.00000 0.01500 0.01249 2.07928
A22 2.15931 -0.00208 0.00000 -0.03242 -0.03203 2.12729
A23 2.02932 0.00120 0.00000 0.01677 0.01664 2.04596
A24 2.02932 0.00120 0.00000 0.01677 0.01664 2.04596
A25 0.96947 0.00137 0.00000 0.02798 0.02760 0.99706
A26 2.35848 0.00278 0.00000 0.06537 0.06489 2.42337
A27 1.68109 -0.00084 0.00000 -0.00483 -0.00458 1.67652
A28 2.06679 0.00156 0.00000 0.01500 0.01249 2.07928
A29 2.11989 -0.00181 0.00000 -0.02715 -0.02847 2.09141
A30 2.03424 -0.00116 0.00000 -0.02570 -0.02744 2.00680
D1 3.11528 -0.00477 0.00000 -0.13830 -0.13779 2.97749
D2 0.35827 -0.00037 0.00000 -0.02095 -0.02099 0.33728
D3 -1.86354 -0.00327 0.00000 -0.09855 -0.09904 -1.96258
D4 -0.42159 -0.00349 0.00000 -0.13045 -0.12981 -0.55140
D5 3.10459 0.00091 0.00000 -0.01310 -0.01301 3.09158
D6 0.88277 -0.00200 0.00000 -0.09070 -0.09106 0.79171
D7 -0.88277 0.00200 0.00000 0.09066 0.09106 -0.79171
D8 -3.10459 -0.00091 0.00000 0.01307 0.01301 -3.09158
D9 0.42159 0.00349 0.00000 0.13045 0.12981 0.55140
D10 1.86354 0.00327 0.00000 0.09851 0.09904 1.96258
D11 -0.35827 0.00037 0.00000 0.02092 0.02099 -0.33728
D12 -3.11528 0.00477 0.00000 0.13830 0.13779 -2.97749
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.44159 0.00209 0.00000 0.01202 0.01270 -1.42890
D15 0.97541 0.00210 0.00000 0.03975 0.04032 1.01574
D16 -0.97541 -0.00210 0.00000 -0.03975 -0.04032 -1.01574
D17 0.72459 -0.00001 0.00000 -0.02773 -0.02763 0.69696
D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.44159 -0.00209 0.00000 -0.01202 -0.01270 1.42890
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.72459 0.00001 0.00000 0.02773 0.02763 -0.69696
D22 -0.97541 -0.00210 0.00000 -0.03977 -0.04032 -1.01574
D23 1.44159 -0.00209 0.00000 -0.01207 -0.01270 1.42890
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.72459 -0.00001 0.00000 -0.02770 -0.02763 0.69696
D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D27 -1.44159 0.00209 0.00000 0.01207 0.01270 -1.42890
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.72459 0.00001 0.00000 0.02770 0.02763 -0.69696
D30 0.97541 0.00210 0.00000 0.03977 0.04032 1.01574
D31 0.88277 -0.00200 0.00000 -0.09066 -0.09106 0.79171
D32 -1.86354 -0.00327 0.00000 -0.09851 -0.09904 -1.96258
D33 -0.42159 -0.00349 0.00000 -0.13045 -0.12981 -0.55140
D34 3.11528 -0.00477 0.00000 -0.13830 -0.13779 2.97749
D35 3.10459 0.00091 0.00000 -0.01307 -0.01301 3.09158
D36 0.35827 -0.00037 0.00000 -0.02092 -0.02099 0.33728
D37 -0.88277 0.00200 0.00000 0.09070 0.09106 -0.79171
D38 -3.10459 -0.00091 0.00000 0.01310 0.01301 -3.09158
D39 0.42159 0.00349 0.00000 0.13045 0.12981 0.55140
D40 1.86354 0.00327 0.00000 0.09855 0.09904 1.96258
D41 -0.35827 0.00037 0.00000 0.02095 0.02099 -0.33728
D42 -3.11528 0.00477 0.00000 0.13830 0.13779 -2.97749
Item Value Threshold Converged?
Maximum Force 0.006465 0.000450 NO
RMS Force 0.002181 0.000300 NO
Maximum Displacement 0.149393 0.001800 NO
RMS Displacement 0.044422 0.001200 NO
Predicted change in Energy=-7.884211D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.119089 0.456960 -0.774865
2 6 0 -1.532435 -0.119694 0.416387
3 1 0 -1.274243 1.516964 -0.889261
4 1 0 -1.538990 -1.188985 0.518390
5 1 0 -2.247696 0.399055 1.028377
6 6 0 -0.156403 -0.133644 -1.579157
7 6 0 0.156403 0.133644 1.579157
8 1 0 0.164699 0.374599 -2.470119
9 1 0 -0.070383 -1.203873 -1.611410
10 1 0 0.070383 1.203873 1.611410
11 1 0 -0.164699 -0.374599 2.470119
12 6 0 1.119089 -0.456960 0.774865
13 6 0 1.532435 0.119694 -0.416387
14 1 0 1.274243 -1.516964 0.889261
15 1 0 2.247696 -0.399055 -1.028377
16 1 0 1.538990 1.188985 -0.518390
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.386530 0.000000
3 H 1.077390 2.109509 0.000000
4 H 2.134937 1.074165 3.061655 0.000000
5 H 2.128094 1.074816 2.423771 1.812242 0.000000
6 C 1.386530 2.424016 2.109509 2.724885 3.384746
7 C 2.696819 2.066007 3.170711 2.397693 2.480623
8 H 2.128094 3.384746 2.423771 3.778696 4.249673
9 H 2.134937 2.724885 3.061655 2.587098 3.778696
10 H 2.768940 2.397693 2.856465 3.083917 2.522131
11 H 3.483141 2.480623 4.011799 2.522131 2.648780
12 C 2.871646 2.696819 3.520472 2.768940 3.483141
13 C 2.696819 3.185003 3.170711 3.467002 4.056448
14 H 3.520472 3.170711 4.343113 2.856465 4.011799
15 H 3.483141 4.056448 4.011799 4.165989 5.007570
16 H 2.768940 3.467002 2.856465 4.025372 4.165989
6 7 8 9 10
6 C 0.000000
7 C 3.185003 0.000000
8 H 1.074816 4.056448 0.000000
9 H 1.074165 3.467002 1.812242 0.000000
10 H 3.467002 1.074165 4.165989 4.025372 0.000000
11 H 4.056448 1.074816 5.007570 4.165989 1.812242
12 C 2.696819 1.386530 3.483141 2.768940 2.134937
13 C 2.066007 2.424016 2.480623 2.397693 2.724885
14 H 3.170711 2.109509 4.011799 2.856465 3.061655
15 H 2.480623 3.384746 2.648780 2.522131 3.778696
16 H 2.397693 2.724885 2.522131 3.083917 2.587098
11 12 13 14 15
11 H 0.000000
12 C 2.128094 0.000000
13 C 3.384746 1.386530 0.000000
14 H 2.423771 1.077390 2.109509 0.000000
15 H 4.249673 2.128094 1.074816 2.423771 0.000000
16 H 3.778696 2.134937 1.074165 3.061655 1.812242
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.266033 1.410962 0.000000
2 6 0 0.266033 0.998160 -1.212008
3 1 0 -1.289630 1.747144 0.000000
4 1 0 1.318510 0.799479 -1.293549
5 1 0 -0.209522 1.307712 -2.124837
6 6 0 0.266033 0.998160 1.212008
7 6 0 -0.266033 -0.998160 -1.212008
8 1 0 -0.209522 1.307712 2.124837
9 1 0 1.318510 0.799479 1.293549
10 1 0 -1.318510 -0.799479 -1.293549
11 1 0 0.209522 -1.307712 -2.124837
12 6 0 0.266033 -1.410962 0.000000
13 6 0 -0.266033 -0.998160 1.212008
14 1 0 1.289630 -1.747144 0.000000
15 1 0 0.209522 -1.307712 2.124837
16 1 0 -1.318510 -0.799479 1.293549
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5516207 3.9837611 2.4445086
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.0132520189 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG)
(AG) (AU) (BU)
Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG)
(BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU)
(AG) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (AU)
(BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.617944760 A.U. after 10 cycles
Convg = 0.5098D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000842963 0.001918427 0.000567856
2 6 0.006317555 -0.000584077 0.001174372
3 1 -0.003178855 -0.001186400 -0.002183693
4 1 -0.003227638 0.000441216 -0.002108832
5 1 -0.000707560 -0.000960646 0.000190187
6 6 0.003339768 -0.000553890 0.005492810
7 6 -0.003339768 0.000553890 -0.005492810
8 1 -0.000080063 -0.000967007 -0.000719819
9 1 -0.003115596 0.000440080 -0.002271318
10 1 0.003115596 -0.000440080 0.002271318
11 1 0.000080063 0.000967007 0.000719819
12 6 -0.000842963 -0.001918427 -0.000567856
13 6 -0.006317555 0.000584077 -0.001174372
14 1 0.003178855 0.001186400 0.002183693
15 1 0.000707560 0.000960646 -0.000190187
16 1 0.003227638 -0.000441216 0.002108832
-------------------------------------------------------------------
Cartesian Forces: Max 0.006317555 RMS 0.002391796
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.003395069 RMS 0.001243524
Search for a saddle point.
Step number 7 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 6 7
ITU= 0 0 0 0 0 0 0
Eigenvalues --- 0.00454 0.00821 0.01110 0.01416 0.01626
Eigenvalues --- 0.01823 0.02084 0.02102 0.02167 0.02559
Eigenvalues --- 0.02596 0.03115 0.03334 0.03462 0.05938
Eigenvalues --- 0.06136 0.08454 0.08827 0.08885 0.11111
Eigenvalues --- 0.11979 0.12631 0.13001 0.14865 0.14886
Eigenvalues --- 0.14959 0.18073 0.21261 0.34436 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441
Eigenvalues --- 0.34532 0.34598 0.34621 0.35931 0.37360
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D17 D25 D21
1 0.24723 0.24723 0.22495 0.22495 0.22495
D29 D14 D27 D23 D19
1 0.22495 0.22339 0.22339 0.22339 0.22339
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9863
Tangent TS vect // Eig F Eigenval
1 R1 0.03030 -0.00654 0.00000 0.01416
2 R2 0.00000 0.00000 0.00000 0.00821
3 R3 -0.03030 0.00654 -0.00761 0.01110
4 R4 0.00131 0.00000 0.00000 0.00454
5 R5 0.00178 0.00000 0.00000 0.01626
6 R6 -0.65796 0.64656 -0.00239 0.01823
7 R7 0.65796 -0.64656 0.00000 0.02084
8 R8 -0.00178 0.00000 0.00000 0.02102
9 R9 -0.00131 0.00000 0.00000 0.02167
10 R10 -0.00131 0.00000 0.00000 0.02559
11 R11 -0.00178 0.00000 0.00172 0.02596
12 R12 -0.03030 0.00654 -0.00058 0.03115
13 R13 0.03030 -0.00654 0.00000 0.03334
14 R14 0.00000 0.00000 0.00000 0.03462
15 R15 0.00178 0.00000 0.00000 0.05938
16 R16 0.00131 0.00000 0.00609 0.06136
17 A1 0.01115 0.00017 0.00000 0.08454
18 A2 0.00000 0.00000 0.00000 0.08827
19 A3 -0.01115 -0.00017 -0.00115 0.08885
20 A4 -0.01133 0.00266 0.00000 0.11111
21 A5 0.00075 -0.01331 0.00000 0.11979
22 A6 0.07433 -0.07651 0.00000 0.12631
23 A7 -0.01674 0.01900 0.00264 0.13001
24 A8 0.00489 0.01504 0.00000 0.14865
25 A9 -0.01507 0.01820 0.00000 0.14886
26 A10 -0.07433 0.07651 0.00000 0.14959
27 A11 -0.00075 0.01331 0.00000 0.18073
28 A12 0.01133 -0.00266 -0.00455 0.21261
29 A13 0.01507 -0.01820 0.00000 0.34436
30 A14 -0.00489 -0.01504 0.00000 0.34436
31 A15 0.01674 -0.01900 0.00000 0.34436
32 A16 -0.00489 -0.01504 0.00049 0.34438
33 A17 0.01507 -0.01820 0.00000 0.34441
34 A18 -0.07433 0.07651 0.00000 0.34441
35 A19 0.01674 -0.01900 0.00000 0.34441
36 A20 0.01133 -0.00266 -0.00101 0.34532
37 A21 -0.00075 0.01331 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00113 0.34621
39 A23 -0.01115 -0.00017 0.00077 0.35931
40 A24 0.01115 0.00017 0.00000 0.37360
41 A25 0.07433 -0.07651 0.00000 0.39079
42 A26 -0.01507 0.01820 0.00000 0.39079
43 A27 0.00489 0.01504 0.000001000.00000
44 A28 0.00075 -0.01331 0.000001000.00000
45 A29 -0.01133 0.00266 0.000001000.00000
46 A30 -0.01674 0.01900 0.000001000.00000
47 D1 -0.00636 -0.02115 0.000001000.00000
48 D2 0.05864 -0.04490 0.000001000.00000
49 D3 0.06440 -0.05868 0.000001000.00000
50 D4 -0.00870 -0.02118 0.000001000.00000
51 D5 0.05630 -0.04493 0.000001000.00000
52 D6 0.06206 -0.05872 0.000001000.00000
53 D7 0.06206 -0.05872 0.000001000.00000
54 D8 0.05630 -0.04493 0.000001000.00000
55 D9 -0.00870 -0.02118 0.000001000.00000
56 D10 0.06440 -0.05868 0.000001000.00000
57 D11 0.05864 -0.04490 0.000001000.00000
58 D12 -0.00636 -0.02115 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08762 -0.11152 0.000001000.00000
61 D15 0.03776 -0.01391 0.000001000.00000
62 D16 -0.03776 0.01391 0.000001000.00000
63 D17 0.04987 -0.09761 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08762 0.11152 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.04987 0.09761 0.000001000.00000
68 D22 0.03776 -0.01391 0.000001000.00000
69 D23 0.08762 -0.11152 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.04987 0.09761 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08762 0.11152 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.04987 -0.09761 0.000001000.00000
76 D30 -0.03776 0.01391 0.000001000.00000
77 D31 -0.06206 0.05872 0.000001000.00000
78 D32 -0.06440 0.05868 0.000001000.00000
79 D33 0.00870 0.02118 0.000001000.00000
80 D34 0.00636 0.02115 0.000001000.00000
81 D35 -0.05630 0.04493 0.000001000.00000
82 D36 -0.05864 0.04490 0.000001000.00000
83 D37 -0.06206 0.05872 0.000001000.00000
84 D38 -0.05630 0.04493 0.000001000.00000
85 D39 0.00870 0.02118 0.000001000.00000
86 D40 -0.06440 0.05868 0.000001000.00000
87 D41 -0.05864 0.04490 0.000001000.00000
88 D42 0.00636 0.02115 0.000001000.00000
RFO step: Lambda0=1.415965409D-02 Lambda=-4.73719096D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.06786950 RMS(Int)= 0.00301012
Iteration 2 RMS(Cart)= 0.00273455 RMS(Int)= 0.00138592
Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00138592
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138592
ClnCor: largest displacement from symmetrization is 2.57D-06 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62016 0.00009 0.00000 0.00201 0.00193 2.62209
R2 2.03597 -0.00048 0.00000 -0.00174 -0.00174 2.03423
R3 2.62016 0.00009 0.00000 0.00201 0.00193 2.62209
R4 2.02988 -0.00062 0.00000 0.00018 0.00018 2.03005
R5 2.03111 0.00012 0.00000 0.00156 0.00156 2.03267
R6 6.01878 -0.00116 0.00000 0.01314 0.01321 6.03200
R7 6.01878 -0.00116 0.00000 0.01315 0.01321 6.03200
R8 2.03111 0.00012 0.00000 0.00156 0.00156 2.03267
R9 2.02988 -0.00062 0.00000 0.00018 0.00018 2.03005
R10 2.02988 -0.00062 0.00000 0.00018 0.00018 2.03005
R11 2.03111 0.00012 0.00000 0.00156 0.00156 2.03267
R12 2.62016 0.00009 0.00000 0.00201 0.00193 2.62209
R13 2.62016 0.00009 0.00000 0.00201 0.00193 2.62209
R14 2.03597 -0.00048 0.00000 -0.00174 -0.00174 2.03423
R15 2.03111 0.00012 0.00000 0.00156 0.00156 2.03267
R16 2.02988 -0.00062 0.00000 0.00018 0.00018 2.03005
A1 2.04596 0.00188 0.00000 0.03046 0.03003 2.07599
A2 2.12729 -0.00340 0.00000 -0.03989 -0.04050 2.08679
A3 2.04596 0.00188 0.00000 0.03046 0.03003 2.07599
A4 2.09141 -0.00074 0.00000 -0.04546 -0.04849 2.04292
A5 2.07928 0.00007 0.00000 0.00158 -0.00068 2.07860
A6 0.99706 0.00115 0.00000 0.02378 0.02469 1.02175
A7 2.00680 -0.00061 0.00000 -0.02108 -0.02533 1.98147
A8 1.67652 0.00088 0.00000 0.03331 0.03396 1.71047
A9 2.42337 0.00013 0.00000 0.03772 0.03695 2.46032
A10 0.99706 0.00115 0.00000 0.02378 0.02469 1.02175
A11 2.07928 0.00007 0.00000 0.00158 -0.00068 2.07860
A12 2.09141 -0.00074 0.00000 -0.04546 -0.04849 2.04292
A13 2.42337 0.00013 0.00000 0.03772 0.03695 2.46032
A14 1.67652 0.00088 0.00000 0.03331 0.03396 1.71047
A15 2.00680 -0.00061 0.00000 -0.02108 -0.02533 1.98147
A16 1.67652 0.00088 0.00000 0.03331 0.03396 1.71047
A17 2.42337 0.00013 0.00000 0.03772 0.03695 2.46032
A18 0.99706 0.00115 0.00000 0.02378 0.02469 1.02175
A19 2.00680 -0.00061 0.00000 -0.02108 -0.02533 1.98147
A20 2.09141 -0.00074 0.00000 -0.04546 -0.04849 2.04292
A21 2.07928 0.00007 0.00000 0.00158 -0.00068 2.07860
A22 2.12729 -0.00340 0.00000 -0.03989 -0.04050 2.08679
A23 2.04596 0.00188 0.00000 0.03046 0.03003 2.07599
A24 2.04596 0.00188 0.00000 0.03046 0.03003 2.07599
A25 0.99706 0.00115 0.00000 0.02378 0.02469 1.02175
A26 2.42337 0.00013 0.00000 0.03772 0.03695 2.46032
A27 1.67652 0.00088 0.00000 0.03331 0.03396 1.71047
A28 2.07928 0.00007 0.00000 0.00158 -0.00068 2.07860
A29 2.09141 -0.00074 0.00000 -0.04546 -0.04849 2.04292
A30 2.00680 -0.00061 0.00000 -0.02108 -0.02533 1.98147
D1 2.97749 -0.00302 0.00000 -0.16367 -0.16214 2.81535
D2 0.33728 -0.00002 0.00000 -0.01442 -0.01531 0.32198
D3 -1.96258 -0.00034 0.00000 -0.06325 -0.06396 -2.02654
D4 -0.55140 -0.00149 0.00000 -0.09530 -0.09376 -0.64516
D5 3.09158 0.00151 0.00000 0.05395 0.05307 -3.13854
D6 0.79171 0.00119 0.00000 0.00512 0.00442 0.79613
D7 -0.79171 -0.00119 0.00000 -0.00512 -0.00442 -0.79613
D8 -3.09158 -0.00151 0.00000 -0.05395 -0.05307 3.13854
D9 0.55140 0.00149 0.00000 0.09530 0.09376 0.64516
D10 1.96258 0.00034 0.00000 0.06325 0.06396 2.02654
D11 -0.33728 0.00002 0.00000 0.01442 0.01531 -0.32198
D12 -2.97749 0.00302 0.00000 0.16367 0.16214 -2.81535
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.42890 0.00127 0.00000 0.00936 0.00923 -1.41966
D15 1.01574 0.00184 0.00000 0.08526 0.08564 1.10138
D16 -1.01574 -0.00184 0.00000 -0.08526 -0.08564 -1.10138
D17 0.69696 -0.00057 0.00000 -0.07590 -0.07641 0.62055
D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.42890 -0.00127 0.00000 -0.00936 -0.00923 1.41966
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.69696 0.00057 0.00000 0.07590 0.07641 -0.62055
D22 -1.01574 -0.00184 0.00000 -0.08526 -0.08564 -1.10138
D23 1.42890 -0.00127 0.00000 -0.00936 -0.00923 1.41966
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.69696 -0.00057 0.00000 -0.07590 -0.07641 0.62055
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.42890 0.00127 0.00000 0.00936 0.00923 -1.41966
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.69696 0.00057 0.00000 0.07590 0.07641 -0.62055
D30 1.01574 0.00184 0.00000 0.08526 0.08564 1.10138
D31 0.79171 0.00119 0.00000 0.00512 0.00442 0.79613
D32 -1.96258 -0.00034 0.00000 -0.06325 -0.06396 -2.02654
D33 -0.55140 -0.00149 0.00000 -0.09530 -0.09376 -0.64516
D34 2.97749 -0.00302 0.00000 -0.16367 -0.16214 2.81535
D35 3.09158 0.00151 0.00000 0.05395 0.05307 -3.13854
D36 0.33728 -0.00002 0.00000 -0.01442 -0.01531 0.32198
D37 -0.79171 -0.00119 0.00000 -0.00512 -0.00442 -0.79613
D38 -3.09158 -0.00151 0.00000 -0.05395 -0.05307 3.13854
D39 0.55140 0.00149 0.00000 0.09530 0.09376 0.64516
D40 1.96258 0.00034 0.00000 0.06325 0.06396 2.02654
D41 -0.33728 0.00002 0.00000 0.01442 0.01531 -0.32198
D42 -2.97749 0.00302 0.00000 0.16367 0.16214 -2.81535
Item Value Threshold Converged?
Maximum Force 0.003395 0.000450 NO
RMS Force 0.001244 0.000300 NO
Maximum Displacement 0.252563 0.001800 NO
RMS Displacement 0.068253 0.001200 NO
Predicted change in Energy=-2.873390D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.143756 0.475041 -0.792000
2 6 0 -1.541470 -0.124611 0.394398
3 1 0 -1.351458 1.520499 -0.942529
4 1 0 -1.607801 -1.196795 0.401622
5 1 0 -2.291026 0.356084 0.997810
6 6 0 -0.180200 -0.138411 -1.579740
7 6 0 0.180200 0.138411 1.579740
8 1 0 0.120445 0.331637 -2.499346
9 1 0 -0.204034 -1.211026 -1.634145
10 1 0 0.204034 1.211026 1.634145
11 1 0 -0.120445 -0.331637 2.499346
12 6 0 1.143756 -0.475041 0.792000
13 6 0 1.541470 0.124611 -0.394398
14 1 0 1.351458 -1.520499 0.942529
15 1 0 2.291026 -0.356084 -0.997810
16 1 0 1.607801 1.196795 -0.401622
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.387551 0.000000
3 H 1.076467 2.128348 0.000000
4 H 2.105970 1.074258 3.042392 0.000000
5 H 2.129272 1.075643 2.450218 1.798241 0.000000
6 C 1.387551 2.398013 2.128348 2.661582 3.368067
7 C 2.737030 2.106743 3.258525 2.523427 2.548133
8 H 2.129272 3.368067 2.450218 3.706556 4.248045
9 H 2.105970 2.661582 3.042392 2.472876 3.706556
10 H 2.871305 2.523427 3.025653 3.255681 2.713148
11 H 3.539895 2.548133 4.097842 2.713148 2.727451
12 C 2.940141 2.737030 3.635501 2.871305 3.539895
13 C 2.737030 3.191995 3.258525 3.506804 4.084097
14 H 3.635501 3.258525 4.484068 3.025653 4.097842
15 H 3.539895 4.084097 4.097842 4.226826 5.048255
16 H 2.871305 3.506804 3.025653 4.088346 4.226826
6 7 8 9 10
6 C 0.000000
7 C 3.191995 0.000000
8 H 1.075643 4.084097 0.000000
9 H 1.074258 3.506804 1.798241 0.000000
10 H 3.506804 1.074258 4.226826 4.088346 0.000000
11 H 4.084097 1.075643 5.048255 4.226826 1.798241
12 C 2.737030 1.387551 3.539895 2.871305 2.105970
13 C 2.106743 2.398013 2.548133 2.523427 2.661582
14 H 3.258525 2.128348 4.097842 3.025653 3.042392
15 H 2.548133 3.368067 2.727451 2.713148 3.706556
16 H 2.523427 2.661582 2.713148 3.255681 2.472876
11 12 13 14 15
11 H 0.000000
12 C 2.129272 0.000000
13 C 3.368067 1.387551 0.000000
14 H 2.450218 1.076467 2.128348 0.000000
15 H 4.248045 2.129272 1.075643 2.450218 0.000000
16 H 3.706556 2.105970 1.074258 3.042392 1.798241
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.276151 1.443900 0.000000
2 6 0 0.276151 1.016530 -1.199007
3 1 0 -1.275580 1.843804 0.000000
4 1 0 1.345115 0.916805 -1.236438
5 1 0 -0.156241 1.354746 -2.124023
6 6 0 0.276151 1.016530 1.199007
7 6 0 -0.276151 -1.016530 -1.199007
8 1 0 -0.156241 1.354746 2.124023
9 1 0 1.345115 0.916805 1.236438
10 1 0 -1.345115 -0.916805 -1.236438
11 1 0 0.156241 -1.354746 -2.124023
12 6 0 0.276151 -1.443900 0.000000
13 6 0 -0.276151 -1.016530 1.199007
14 1 0 1.275580 -1.843804 0.000000
15 1 0 0.156241 -1.354746 2.124023
16 1 0 -1.345115 -0.916805 1.236438
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6190472 3.7873508 2.3981381
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 229.3668486382 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.614845658 A.U. after 10 cycles
Convg = 0.5066D-08 -V/T = 2.0021
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.004458850 0.002030317 0.003060416
2 6 -0.002144041 0.004108332 -0.000354981
3 1 0.001690855 -0.000266730 0.001167797
4 1 0.005755722 -0.000910664 0.005982205
5 1 0.001755520 0.001040717 0.001785335
6 6 -0.001067170 0.004097415 -0.001916677
7 6 0.001067170 -0.004097415 0.001916677
8 1 0.002299568 0.001035202 0.000996348
9 1 0.007631534 -0.000929681 0.003261870
10 1 -0.007631534 0.000929681 -0.003261870
11 1 -0.002299568 -0.001035202 -0.000996348
12 6 -0.004458850 -0.002030317 -0.003060416
13 6 0.002144041 -0.004108332 0.000354981
14 1 -0.001690855 0.000266730 -0.001167797
15 1 -0.001755520 -0.001040717 -0.001785335
16 1 -0.005755722 0.000910664 -0.005982205
-------------------------------------------------------------------
Cartesian Forces: Max 0.007631534 RMS 0.003129562
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.012122872 RMS 0.004638374
Search for a saddle point.
Step number 8 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8
ITU= 0 0 0 0 0 0 0 0
Eigenvalues --- -0.00278 0.00449 0.00838 0.01403 0.01595
Eigenvalues --- 0.01856 0.01977 0.01992 0.02220 0.02489
Eigenvalues --- 0.02768 0.03525 0.03678 0.05028 0.06001
Eigenvalues --- 0.08185 0.08667 0.08705 0.08915 0.10861
Eigenvalues --- 0.11700 0.12385 0.13161 0.15116 0.15116
Eigenvalues --- 0.15176 0.17963 0.24861 0.34436 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441
Eigenvalues --- 0.34536 0.34598 0.34624 0.36643 0.37307
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
R7 R6 D1 D34 D12
1 0.32349 0.32349 0.24136 0.24136 -0.24136
D42 D40 D10 D32 D3
1 -0.24136 -0.20402 -0.20402 0.20402 0.20402
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9588
Tangent TS vect // Eig F Eigenval
1 R1 0.02919 -0.00622 0.00000 0.01403
2 R2 0.00000 0.00000 0.00000 0.00449
3 R3 -0.02919 0.00622 0.00000 0.00838
4 R4 0.00130 0.00000 -0.00599 -0.00278
5 R5 0.00177 0.00000 0.00000 0.01595
6 R6 -0.65547 0.61903 0.00110 0.01856
7 R7 0.65547 -0.61903 0.00000 0.01977
8 R8 -0.00177 0.00000 0.00000 0.01992
9 R9 -0.00130 0.00000 0.00000 0.02220
10 R10 -0.00130 0.00000 0.00103 0.02489
11 R11 -0.00177 0.00000 0.00000 0.02768
12 R12 -0.02919 0.00622 0.00000 0.03525
13 R13 0.02919 -0.00622 0.00000 0.03678
14 R14 0.00000 0.00000 -0.00756 0.05028
15 R15 0.00177 0.00000 0.00000 0.06001
16 R16 0.00130 0.00000 0.00000 0.08185
17 A1 0.00848 0.00019 0.00000 0.08667
18 A2 0.00000 0.00000 -0.01719 0.08705
19 A3 -0.00848 -0.00019 -0.00650 0.08915
20 A4 -0.01675 -0.00408 0.00000 0.10861
21 A5 -0.00279 -0.02348 0.00000 0.11700
22 A6 0.07551 -0.07463 0.00000 0.12385
23 A7 -0.01717 0.01991 -0.00870 0.13161
24 A8 0.01065 0.01977 0.00000 0.15116
25 A9 -0.01692 0.02226 0.00000 0.15116
26 A10 -0.07551 0.07463 0.00000 0.15176
27 A11 0.00279 0.02348 0.00000 0.17963
28 A12 0.01675 0.00408 0.03315 0.24861
29 A13 0.01692 -0.02226 0.00000 0.34436
30 A14 -0.01065 -0.01977 0.00000 0.34436
31 A15 0.01717 -0.01991 0.00000 0.34436
32 A16 -0.01065 -0.01977 -0.00027 0.34438
33 A17 0.01692 -0.02226 0.00000 0.34441
34 A18 -0.07551 0.07463 0.00000 0.34441
35 A19 0.01717 -0.01991 0.00000 0.34441
36 A20 0.01675 0.00408 0.00058 0.34536
37 A21 0.00279 0.02348 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00127 0.34624
39 A23 -0.00848 -0.00019 0.01684 0.36643
40 A24 0.00848 0.00019 0.00000 0.37307
41 A25 0.07551 -0.07463 0.00000 0.39079
42 A26 -0.01692 0.02226 0.00000 0.39079
43 A27 0.01065 0.01977 0.000001000.00000
44 A28 -0.00279 -0.02348 0.000001000.00000
45 A29 -0.01675 -0.00408 0.000001000.00000
46 A30 -0.01717 0.01991 0.000001000.00000
47 D1 -0.00497 -0.04258 0.000001000.00000
48 D2 0.05966 -0.03780 0.000001000.00000
49 D3 0.06537 -0.05817 0.000001000.00000
50 D4 -0.00652 -0.04261 0.000001000.00000
51 D5 0.05811 -0.03784 0.000001000.00000
52 D6 0.06382 -0.05820 0.000001000.00000
53 D7 0.06382 -0.05820 0.000001000.00000
54 D8 0.05811 -0.03784 0.000001000.00000
55 D9 -0.00652 -0.04261 0.000001000.00000
56 D10 0.06537 -0.05817 0.000001000.00000
57 D11 0.05966 -0.03780 0.000001000.00000
58 D12 -0.00497 -0.04258 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08988 -0.13438 0.000001000.00000
61 D15 0.03787 0.00559 0.000001000.00000
62 D16 -0.03787 -0.00559 0.000001000.00000
63 D17 0.05200 -0.13997 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08988 0.13438 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05200 0.13997 0.000001000.00000
68 D22 0.03787 0.00559 0.000001000.00000
69 D23 0.08988 -0.13438 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05200 0.13997 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08988 0.13438 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05200 -0.13997 0.000001000.00000
76 D30 -0.03787 -0.00559 0.000001000.00000
77 D31 -0.06382 0.05820 0.000001000.00000
78 D32 -0.06537 0.05817 0.000001000.00000
79 D33 0.00652 0.04261 0.000001000.00000
80 D34 0.00497 0.04258 0.000001000.00000
81 D35 -0.05811 0.03784 0.000001000.00000
82 D36 -0.05966 0.03780 0.000001000.00000
83 D37 -0.06382 0.05820 0.000001000.00000
84 D38 -0.05811 0.03784 0.000001000.00000
85 D39 0.00652 0.04261 0.000001000.00000
86 D40 -0.06537 0.05817 0.000001000.00000
87 D41 -0.05966 0.03780 0.000001000.00000
88 D42 0.00497 0.04258 0.000001000.00000
RFO step: Lambda0=1.402658873D-02 Lambda=-1.32335276D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.553
Iteration 1 RMS(Cart)= 0.06314549 RMS(Int)= 0.00215462
Iteration 2 RMS(Cart)= 0.00190643 RMS(Int)= 0.00083696
Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00083695
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083695
ClnCor: largest displacement from symmetrization is 1.55D-06 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62209 0.00627 0.00000 0.01683 0.01535 2.63745
R2 2.03423 -0.00075 0.00000 -0.00190 -0.00190 2.03232
R3 2.62209 0.00627 0.00000 0.01683 0.01535 2.63745
R4 2.03005 0.00059 0.00000 0.00284 0.00284 2.03290
R5 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484
R6 6.03200 -0.01212 0.00000 -0.19656 -0.19523 5.83677
R7 6.03200 -0.01212 0.00000 -0.19656 -0.19523 5.83677
R8 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484
R9 2.03005 0.00059 0.00000 0.00284 0.00284 2.03290
R10 2.03005 0.00059 0.00000 0.00284 0.00284 2.03290
R11 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484
R12 2.62209 0.00627 0.00000 0.01683 0.01535 2.63745
R13 2.62209 0.00627 0.00000 0.01683 0.01535 2.63745
R14 2.03423 -0.00075 0.00000 -0.00190 -0.00190 2.03232
R15 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484
R16 2.03005 0.00059 0.00000 0.00284 0.00284 2.03290
A1 2.07599 -0.00509 0.00000 0.00138 0.00249 2.07848
A2 2.08679 0.00947 0.00000 0.00199 -0.00058 2.08621
A3 2.07599 -0.00509 0.00000 0.00138 0.00249 2.07848
A4 2.04292 0.00258 0.00000 -0.00014 -0.00045 2.04247
A5 2.07860 0.00407 0.00000 -0.00815 -0.00646 2.07214
A6 1.02175 -0.00843 0.00000 -0.01547 -0.01606 1.00569
A7 1.98147 -0.00090 0.00000 -0.01279 -0.01396 1.96752
A8 1.71047 -0.00176 0.00000 -0.00546 -0.00580 1.70468
A9 2.46032 0.00259 0.00000 0.04603 0.04588 2.50620
A10 1.02175 -0.00843 0.00000 -0.01547 -0.01606 1.00569
A11 2.07860 0.00407 0.00000 -0.00815 -0.00646 2.07214
A12 2.04292 0.00258 0.00000 -0.00014 -0.00045 2.04247
A13 2.46032 0.00259 0.00000 0.04603 0.04588 2.50620
A14 1.71047 -0.00176 0.00000 -0.00546 -0.00580 1.70468
A15 1.98147 -0.00090 0.00000 -0.01279 -0.01396 1.96752
A16 1.71047 -0.00176 0.00000 -0.00546 -0.00580 1.70468
A17 2.46032 0.00259 0.00000 0.04603 0.04588 2.50620
A18 1.02175 -0.00843 0.00000 -0.01547 -0.01606 1.00569
A19 1.98147 -0.00090 0.00000 -0.01279 -0.01396 1.96752
A20 2.04292 0.00258 0.00000 -0.00014 -0.00045 2.04247
A21 2.07860 0.00407 0.00000 -0.00815 -0.00646 2.07214
A22 2.08679 0.00947 0.00000 0.00199 -0.00058 2.08621
A23 2.07599 -0.00509 0.00000 0.00138 0.00249 2.07848
A24 2.07599 -0.00509 0.00000 0.00138 0.00249 2.07848
A25 1.02175 -0.00843 0.00000 -0.01547 -0.01606 1.00569
A26 2.46032 0.00259 0.00000 0.04603 0.04588 2.50620
A27 1.71047 -0.00176 0.00000 -0.00546 -0.00580 1.70468
A28 2.07860 0.00407 0.00000 -0.00815 -0.00646 2.07214
A29 2.04292 0.00258 0.00000 -0.00014 -0.00045 2.04247
A30 1.98147 -0.00090 0.00000 -0.01279 -0.01396 1.96752
D1 2.81535 0.00630 0.00000 -0.07038 -0.06979 2.74556
D2 0.32198 -0.00248 0.00000 -0.03231 -0.03261 0.28936
D3 -2.02654 -0.00279 0.00000 -0.08666 -0.08680 -2.11335
D4 -0.64516 0.00287 0.00000 -0.05356 -0.05354 -0.69870
D5 -3.13854 -0.00592 0.00000 -0.01549 -0.01636 3.12829
D6 0.79613 -0.00623 0.00000 -0.06984 -0.07055 0.72557
D7 -0.79613 0.00623 0.00000 0.06984 0.07055 -0.72557
D8 3.13854 0.00592 0.00000 0.01549 0.01636 -3.12829
D9 0.64516 -0.00287 0.00000 0.05356 0.05354 0.69870
D10 2.02654 0.00279 0.00000 0.08666 0.08680 2.11335
D11 -0.32198 0.00248 0.00000 0.03231 0.03261 -0.28936
D12 -2.81535 -0.00630 0.00000 0.07038 0.06979 -2.74556
D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.41966 -0.00416 0.00000 -0.05110 -0.05199 -1.47165
D15 1.10138 -0.00543 0.00000 -0.00555 -0.00573 1.09564
D16 -1.10138 0.00543 0.00000 0.00555 0.00573 -1.09564
D17 0.62055 0.00127 0.00000 -0.04555 -0.04626 0.57430
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.41966 0.00416 0.00000 0.05110 0.05199 1.47165
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.62055 -0.00127 0.00000 0.04555 0.04626 -0.57430
D22 -1.10138 0.00543 0.00000 0.00555 0.00573 -1.09564
D23 1.41966 0.00416 0.00000 0.05110 0.05199 1.47165
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.62055 0.00127 0.00000 -0.04556 -0.04626 0.57430
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.41966 -0.00416 0.00000 -0.05110 -0.05199 -1.47165
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.62055 -0.00127 0.00000 0.04556 0.04626 -0.57430
D30 1.10138 -0.00543 0.00000 -0.00555 -0.00573 1.09564
D31 0.79613 -0.00623 0.00000 -0.06984 -0.07055 0.72557
D32 -2.02654 -0.00279 0.00000 -0.08666 -0.08680 -2.11335
D33 -0.64516 0.00287 0.00000 -0.05356 -0.05354 -0.69870
D34 2.81535 0.00630 0.00000 -0.07038 -0.06979 2.74556
D35 -3.13854 -0.00592 0.00000 -0.01549 -0.01636 3.12829
D36 0.32198 -0.00248 0.00000 -0.03231 -0.03261 0.28936
D37 -0.79613 0.00623 0.00000 0.06984 0.07055 -0.72557
D38 3.13854 0.00592 0.00000 0.01549 0.01636 -3.12829
D39 0.64516 -0.00287 0.00000 0.05356 0.05354 0.69870
D40 2.02654 0.00279 0.00000 0.08666 0.08680 2.11335
D41 -0.32198 0.00248 0.00000 0.03231 0.03261 -0.28936
D42 -2.81535 -0.00630 0.00000 0.07038 0.06979 -2.74556
Item Value Threshold Converged?
Maximum Force 0.012123 0.000450 NO
RMS Force 0.004638 0.000300 NO
Maximum Displacement 0.163923 0.001800 NO
RMS Displacement 0.063597 0.001200 NO
Predicted change in Energy=-6.837665D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.099010 0.486986 -0.761229
2 6 0 -1.474413 -0.098645 0.448739
3 1 0 -1.360755 1.513089 -0.948889
4 1 0 -1.546289 -1.171776 0.470860
5 1 0 -2.233552 0.381527 1.042555
6 6 0 -0.105400 -0.112523 -1.536626
7 6 0 0.105400 0.112523 1.536626
8 1 0 0.182865 0.357031 -2.461773
9 1 0 -0.117289 -1.186262 -1.601500
10 1 0 0.117289 1.186262 1.601500
11 1 0 -0.182865 -0.357031 2.461773
12 6 0 1.099010 -0.486986 0.761229
13 6 0 1.474413 0.098645 -0.448739
14 1 0 1.360755 -1.513089 0.948889
15 1 0 2.233552 -0.381527 -1.042555
16 1 0 1.546289 1.171776 -0.470860
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395677 0.000000
3 H 1.075460 2.136344 0.000000
4 H 2.114141 1.075763 3.042796 0.000000
5 H 2.133528 1.076789 2.451133 1.792182 0.000000
6 C 1.395677 2.411651 2.136344 2.688527 3.380131
7 C 2.621253 1.929741 3.207644 2.348054 2.405653
8 H 2.133528 3.380131 2.451133 3.731964 4.256757
9 H 2.114141 2.688527 3.042796 2.517325 3.731964
10 H 2.747883 2.348054 2.965790 3.099384 2.546855
11 H 3.455348 2.405653 4.064159 2.546855 2.600955
12 C 2.845663 2.621253 3.602118 2.747883 3.455348
13 C 2.621253 3.088683 3.207644 3.403567 4.006617
14 H 3.602118 3.207644 4.490649 2.965790 4.064159
15 H 3.455348 4.006617 4.064159 4.147543 4.988481
16 H 2.747883 3.403567 2.965790 3.992882 4.147543
6 7 8 9 10
6 C 0.000000
7 C 3.088683 0.000000
8 H 1.076789 4.006617 0.000000
9 H 1.075763 3.403567 1.792182 0.000000
10 H 3.403567 1.075763 4.147543 3.992882 0.000000
11 H 4.006617 1.076789 4.988481 4.147543 1.792182
12 C 2.621253 1.395677 3.455348 2.747883 2.114141
13 C 1.929741 2.411651 2.405653 2.348054 2.688527
14 H 3.207644 2.136344 4.064159 2.965790 3.042796
15 H 2.405653 3.380131 2.600955 2.546855 3.731964
16 H 2.348054 2.688527 2.546855 3.099384 2.517325
11 12 13 14 15
11 H 0.000000
12 C 2.133528 0.000000
13 C 3.380131 1.395677 0.000000
14 H 2.451133 1.075460 2.136344 0.000000
15 H 4.256757 2.133528 1.076789 2.451133 0.000000
16 H 3.731964 2.114141 1.075763 3.042796 1.792182
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.261327 1.398627 0.000000
2 6 0 0.261327 0.928808 -1.205826
3 1 0 -1.220805 1.884441 0.000000
4 1 0 1.327907 0.798880 -1.258663
5 1 0 -0.159950 1.290603 -2.128378
6 6 0 0.261327 0.928808 1.205826
7 6 0 -0.261327 -0.928808 -1.205826
8 1 0 -0.159950 1.290603 2.128378
9 1 0 1.327907 0.798880 1.258663
10 1 0 -1.327907 -0.798880 -1.258663
11 1 0 0.159950 -1.290603 -2.128378
12 6 0 0.261327 -1.398627 0.000000
13 6 0 -0.261327 -0.928808 1.205826
14 1 0 1.220805 -1.884441 0.000000
15 1 0 0.159950 -1.290603 2.128378
16 1 0 -1.327907 -0.798880 1.258663
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6135601 4.2137844 2.5360923
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 233.6376513298 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG)
(AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.616878808 A.U. after 11 cycles
Convg = 0.1446D-08 -V/T = 2.0014
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006015169 0.000440474 -0.004150851
2 6 -0.006084124 -0.002093247 -0.006290368
3 1 0.003619027 0.001133743 0.002487582
4 1 0.001590242 0.000055802 0.002755235
5 1 0.000539106 0.001193092 0.000000494
6 6 -0.008055935 -0.002073258 -0.003430814
7 6 0.008055935 0.002073258 0.003430814
8 1 0.000199915 0.001196530 0.000492395
9 1 0.003140891 0.000040082 0.000506457
10 1 -0.003140891 -0.000040082 -0.000506457
11 1 -0.000199915 -0.001196530 -0.000492395
12 6 0.006015169 -0.000440474 0.004150851
13 6 0.006084124 0.002093247 0.006290368
14 1 -0.003619027 -0.001133743 -0.002487582
15 1 -0.000539106 -0.001193092 -0.000000494
16 1 -0.001590242 -0.000055802 -0.002755235
-------------------------------------------------------------------
Cartesian Forces: Max 0.008055935 RMS 0.003290044
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.007447790 RMS 0.002034696
Search for a saddle point.
Step number 9 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9
ITU= 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00461 0.00702 0.00757 0.01310 0.01584
Eigenvalues --- 0.01767 0.01781 0.01960 0.02074 0.02292
Eigenvalues --- 0.02700 0.03365 0.03527 0.05991 0.06189
Eigenvalues --- 0.08249 0.08731 0.08817 0.09294 0.10984
Eigenvalues --- 0.11851 0.12493 0.13438 0.15194 0.15206
Eigenvalues --- 0.15827 0.18148 0.28307 0.34436 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441
Eigenvalues --- 0.34536 0.34598 0.34626 0.37248 0.38428
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D17 D25 D29
1 0.26370 0.26370 0.22849 0.22849 0.22849
D21 D14 D27 D23 D19
1 0.22849 0.22708 0.22708 0.22708 0.22708
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9386
Tangent TS vect // Eig F Eigenval
1 R1 0.02899 -0.00565 0.00000 0.01310
2 R2 0.00000 0.00000 0.00512 0.00702
3 R3 -0.02899 0.00565 0.00000 0.00757
4 R4 0.00131 0.00000 0.00000 0.00461
5 R5 0.00178 0.00000 0.00000 0.01584
6 R6 -0.65864 0.60352 0.00000 0.01767
7 R7 0.65864 -0.60352 0.00000 0.01781
8 R8 -0.00178 0.00000 -0.00288 0.01960
9 R9 -0.00131 0.00000 0.00000 0.02074
10 R10 -0.00131 0.00000 0.00008 0.02292
11 R11 -0.00178 0.00000 0.00000 0.02700
12 R12 -0.02899 0.00565 0.00000 0.03365
13 R13 0.02899 -0.00565 0.00000 0.03527
14 R14 0.00000 0.00000 0.00861 0.05991
15 R15 0.00178 0.00000 0.00000 0.06189
16 R16 0.00131 0.00000 0.00000 0.08249
17 A1 0.00916 0.00028 -0.00744 0.08731
18 A2 0.00000 0.00000 0.00000 0.08817
19 A3 -0.00916 -0.00028 0.00339 0.09294
20 A4 -0.01625 -0.00668 0.00000 0.10984
21 A5 -0.00479 -0.03011 0.00000 0.11851
22 A6 0.07150 -0.06898 0.00000 0.12493
23 A7 -0.01711 0.01843 0.00118 0.13438
24 A8 0.00902 0.01978 0.00000 0.15194
25 A9 -0.01182 0.02422 0.00000 0.15206
26 A10 -0.07150 0.06898 0.00000 0.15827
27 A11 0.00479 0.03011 0.00000 0.18148
28 A12 0.01625 0.00668 -0.00774 0.28307
29 A13 0.01182 -0.02422 0.00000 0.34436
30 A14 -0.00902 -0.01978 0.00000 0.34436
31 A15 0.01711 -0.01843 0.00000 0.34436
32 A16 -0.00902 -0.01978 0.00047 0.34440
33 A17 0.01182 -0.02422 0.00000 0.34441
34 A18 -0.07150 0.06898 0.00000 0.34441
35 A19 0.01711 -0.01843 0.00000 0.34441
36 A20 0.01625 0.00668 0.00094 0.34536
37 A21 0.00479 0.03011 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00009 0.34626
39 A23 -0.00916 -0.00028 0.00000 0.37248
40 A24 0.00916 0.00028 -0.01124 0.38428
41 A25 0.07150 -0.06898 0.00000 0.39079
42 A26 -0.01182 0.02422 0.00000 0.39079
43 A27 0.00902 0.01978 0.000001000.00000
44 A28 -0.00479 -0.03011 0.000001000.00000
45 A29 -0.01625 -0.00668 0.000001000.00000
46 A30 -0.01711 0.01843 0.000001000.00000
47 D1 -0.00574 -0.04197 0.000001000.00000
48 D2 0.05744 -0.02194 0.000001000.00000
49 D3 0.06147 -0.05287 0.000001000.00000
50 D4 -0.00733 -0.04202 0.000001000.00000
51 D5 0.05585 -0.02199 0.000001000.00000
52 D6 0.05987 -0.05292 0.000001000.00000
53 D7 0.05987 -0.05292 0.000001000.00000
54 D8 0.05585 -0.02199 0.000001000.00000
55 D9 -0.00733 -0.04202 0.000001000.00000
56 D10 0.06147 -0.05287 0.000001000.00000
57 D11 0.05744 -0.02194 0.000001000.00000
58 D12 -0.00574 -0.04197 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.09046 -0.15476 0.000001000.00000
61 D15 0.03775 0.00868 0.000001000.00000
62 D16 -0.03775 -0.00868 0.000001000.00000
63 D17 0.05271 -0.16344 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.09046 0.15476 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05271 0.16344 0.000001000.00000
68 D22 0.03775 0.00868 0.000001000.00000
69 D23 0.09046 -0.15476 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05271 0.16344 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.09046 0.15476 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05271 -0.16344 0.000001000.00000
76 D30 -0.03775 -0.00868 0.000001000.00000
77 D31 -0.05987 0.05292 0.000001000.00000
78 D32 -0.06147 0.05287 0.000001000.00000
79 D33 0.00733 0.04202 0.000001000.00000
80 D34 0.00574 0.04197 0.000001000.00000
81 D35 -0.05585 0.02199 0.000001000.00000
82 D36 -0.05744 0.02194 0.000001000.00000
83 D37 -0.05987 0.05292 0.000001000.00000
84 D38 -0.05585 0.02199 0.000001000.00000
85 D39 0.00733 0.04202 0.000001000.00000
86 D40 -0.06147 0.05287 0.000001000.00000
87 D41 -0.05744 0.02194 0.000001000.00000
88 D42 0.00574 0.04197 0.000001000.00000
RFO step: Lambda0=1.310002853D-02 Lambda=-4.94020844D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.02794663 RMS(Int)= 0.00166762
Iteration 2 RMS(Cart)= 0.00119324 RMS(Int)= 0.00089699
Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00089699
ClnCor: largest displacement from symmetrization is 1.50D-06 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63745 -0.00347 0.00000 -0.00974 -0.01022 2.62722
R2 2.03232 -0.00023 0.00000 0.00096 0.00096 2.03328
R3 2.63745 -0.00347 0.00000 -0.00974 -0.01022 2.62722
R4 2.03290 -0.00011 0.00000 -0.00259 -0.00259 2.03031
R5 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03300
R6 5.83677 0.00745 0.00000 0.11867 0.11910 5.95587
R7 5.83677 0.00745 0.00000 0.11868 0.11910 5.95587
R8 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03300
R9 2.03290 -0.00011 0.00000 -0.00259 -0.00259 2.03031
R10 2.03290 -0.00011 0.00000 -0.00259 -0.00259 2.03031
R11 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03300
R12 2.63745 -0.00347 0.00000 -0.00974 -0.01022 2.62722
R13 2.63745 -0.00347 0.00000 -0.00974 -0.01022 2.62722
R14 2.03232 -0.00023 0.00000 0.00096 0.00096 2.03328
R15 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03300
R16 2.03290 -0.00011 0.00000 -0.00259 -0.00259 2.03031
A1 2.07848 0.00007 0.00000 -0.01642 -0.01634 2.06215
A2 2.08621 -0.00048 0.00000 0.02049 0.01939 2.10560
A3 2.07848 0.00007 0.00000 -0.01642 -0.01634 2.06215
A4 2.04247 0.00211 0.00000 0.03099 0.03003 2.07249
A5 2.07214 -0.00348 0.00000 0.00941 0.00929 2.08143
A6 1.00569 0.00398 0.00000 -0.00016 0.00047 1.00616
A7 1.96752 0.00110 0.00000 0.02164 0.01846 1.98597
A8 1.70468 -0.00040 0.00000 -0.01265 -0.01362 1.69106
A9 2.50620 -0.00176 0.00000 -0.04880 -0.04936 2.45683
A10 1.00569 0.00398 0.00000 -0.00016 0.00047 1.00616
A11 2.07214 -0.00348 0.00000 0.00941 0.00929 2.08143
A12 2.04247 0.00211 0.00000 0.03099 0.03003 2.07249
A13 2.50620 -0.00176 0.00000 -0.04880 -0.04936 2.45683
A14 1.70468 -0.00040 0.00000 -0.01265 -0.01362 1.69106
A15 1.96752 0.00110 0.00000 0.02164 0.01846 1.98597
A16 1.70468 -0.00040 0.00000 -0.01265 -0.01362 1.69106
A17 2.50620 -0.00176 0.00000 -0.04880 -0.04936 2.45683
A18 1.00569 0.00398 0.00000 -0.00016 0.00047 1.00616
A19 1.96752 0.00110 0.00000 0.02164 0.01846 1.98597
A20 2.04247 0.00211 0.00000 0.03099 0.03003 2.07249
A21 2.07214 -0.00348 0.00000 0.00941 0.00929 2.08143
A22 2.08621 -0.00048 0.00000 0.02049 0.01939 2.10560
A23 2.07848 0.00007 0.00000 -0.01642 -0.01634 2.06215
A24 2.07848 0.00007 0.00000 -0.01642 -0.01634 2.06215
A25 1.00569 0.00398 0.00000 -0.00016 0.00047 1.00616
A26 2.50620 -0.00176 0.00000 -0.04880 -0.04936 2.45683
A27 1.70468 -0.00040 0.00000 -0.01265 -0.01362 1.69106
A28 2.07214 -0.00348 0.00000 0.00941 0.00929 2.08143
A29 2.04247 0.00211 0.00000 0.03099 0.03003 2.07249
A30 1.96752 0.00110 0.00000 0.02164 0.01846 1.98597
D1 2.74556 0.00125 0.00000 0.12771 0.12852 2.87408
D2 0.28936 0.00119 0.00000 0.02727 0.02655 0.31591
D3 -2.11335 0.00163 0.00000 0.08857 0.08850 -2.02485
D4 -0.69870 -0.00003 0.00000 0.07937 0.08001 -0.61869
D5 3.12829 -0.00009 0.00000 -0.02107 -0.02197 3.10632
D6 0.72557 0.00036 0.00000 0.04023 0.03998 0.76556
D7 -0.72557 -0.00036 0.00000 -0.04023 -0.03998 -0.76556
D8 -3.12829 0.00009 0.00000 0.02107 0.02197 -3.10632
D9 0.69870 0.00003 0.00000 -0.07937 -0.08001 0.61869
D10 2.11335 -0.00163 0.00000 -0.08857 -0.08850 2.02485
D11 -0.28936 -0.00119 0.00000 -0.02727 -0.02655 -0.31591
D12 -2.74556 -0.00125 0.00000 -0.12771 -0.12852 -2.87408
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.47165 -0.00006 0.00000 0.04086 0.04027 -1.43138
D15 1.09564 -0.00209 0.00000 -0.04527 -0.04484 1.05081
D16 -1.09564 0.00209 0.00000 0.04527 0.04484 -1.05081
D17 0.57430 0.00203 0.00000 0.08613 0.08511 0.65941
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.47165 0.00006 0.00000 -0.04086 -0.04027 1.43138
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.57430 -0.00203 0.00000 -0.08613 -0.08511 -0.65941
D22 -1.09564 0.00209 0.00000 0.04527 0.04484 -1.05081
D23 1.47165 0.00006 0.00000 -0.04086 -0.04027 1.43138
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.57430 0.00203 0.00000 0.08613 0.08511 0.65941
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.47165 -0.00006 0.00000 0.04086 0.04027 -1.43138
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.57430 -0.00203 0.00000 -0.08613 -0.08511 -0.65941
D30 1.09564 -0.00209 0.00000 -0.04527 -0.04484 1.05081
D31 0.72557 0.00036 0.00000 0.04023 0.03998 0.76556
D32 -2.11335 0.00163 0.00000 0.08857 0.08850 -2.02485
D33 -0.69870 -0.00003 0.00000 0.07937 0.08001 -0.61869
D34 2.74556 0.00125 0.00000 0.12771 0.12852 2.87408
D35 3.12829 -0.00009 0.00000 -0.02107 -0.02197 3.10632
D36 0.28936 0.00119 0.00000 0.02727 0.02655 0.31591
D37 -0.72557 -0.00036 0.00000 -0.04023 -0.03998 -0.76556
D38 -3.12829 0.00009 0.00000 0.02107 0.02197 -3.10632
D39 0.69870 0.00003 0.00000 -0.07937 -0.08001 0.61869
D40 2.11335 -0.00163 0.00000 -0.08857 -0.08850 2.02485
D41 -0.28936 -0.00119 0.00000 -0.02727 -0.02655 -0.31591
D42 -2.74556 -0.00125 0.00000 -0.12771 -0.12852 -2.87408
Item Value Threshold Converged?
Maximum Force 0.007448 0.000450 NO
RMS Force 0.002035 0.000300 NO
Maximum Displacement 0.078985 0.001800 NO
RMS Displacement 0.027770 0.001200 NO
Predicted change in Energy=-3.028525D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.117877 0.471733 -0.774132
2 6 0 -1.513562 -0.111332 0.424329
3 1 0 -1.318958 1.518614 -0.920106
4 1 0 -1.550487 -1.183073 0.490107
5 1 0 -2.246748 0.386375 1.034334
6 6 0 -0.142216 -0.125234 -1.564420
7 6 0 0.142216 0.125234 1.564420
8 1 0 0.170522 0.361870 -2.471231
9 1 0 -0.100865 -1.197769 -1.612158
10 1 0 0.100865 1.197769 1.612158
11 1 0 -0.170522 -0.361870 2.471231
12 6 0 1.117877 -0.471733 0.774132
13 6 0 1.513562 0.111332 -0.424329
14 1 0 1.318958 -1.518614 0.920106
15 1 0 2.246748 -0.386375 -1.034334
16 1 0 1.550487 1.183073 -0.490107
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.390266 0.000000
3 H 1.075966 2.121815 0.000000
4 H 2.126931 1.074393 3.056374 0.000000
5 H 2.133585 1.075816 2.441842 1.801147 0.000000
6 C 1.390266 2.415762 2.121815 2.706166 3.382946
7 C 2.678941 2.024197 3.201470 2.393963 2.460962
8 H 2.133585 3.382946 2.441842 3.757425 4.258260
9 H 2.126931 2.706166 3.056374 2.553652 3.757425
10 H 2.776120 2.393963 2.920822 3.107148 2.550201
11 H 3.482062 2.460962 4.044291 2.550201 2.633487
12 C 2.878515 2.678941 3.573526 2.776120 3.482062
13 C 2.678941 3.151711 3.201470 3.449648 4.042682
14 H 3.573526 3.201470 4.423770 2.920822 4.044291
15 H 3.482062 4.042682 4.044291 4.168650 5.006799
16 H 2.776120 3.449648 2.920822 4.021878 4.168650
6 7 8 9 10
6 C 0.000000
7 C 3.151711 0.000000
8 H 1.075816 4.042682 0.000000
9 H 1.074393 3.449648 1.801147 0.000000
10 H 3.449648 1.074393 4.168650 4.021878 0.000000
11 H 4.042682 1.075816 5.006799 4.168650 1.801147
12 C 2.678941 1.390266 3.482062 2.776120 2.126931
13 C 2.024197 2.415762 2.460962 2.393963 2.706166
14 H 3.201470 2.121815 4.044291 2.920822 3.056374
15 H 2.460962 3.382946 2.633487 2.550201 3.757425
16 H 2.393963 2.706166 2.550201 3.107148 2.553652
11 12 13 14 15
11 H 0.000000
12 C 2.133585 0.000000
13 C 3.382946 1.390266 0.000000
14 H 2.441842 1.075966 2.121815 0.000000
15 H 4.258260 2.133585 1.075816 2.441842 0.000000
16 H 3.757425 2.126931 1.074393 3.056374 1.801147
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265565 1.414545 0.000000
2 6 0 0.265565 0.976636 -1.207881
3 1 0 -1.264245 1.814971 0.000000
4 1 0 1.324917 0.811288 -1.276826
5 1 0 -0.183405 1.303908 -2.129130
6 6 0 0.265565 0.976636 1.207881
7 6 0 -0.265565 -0.976636 -1.207881
8 1 0 -0.183405 1.303908 2.129130
9 1 0 1.324917 0.811288 1.276826
10 1 0 -1.324917 -0.811288 -1.276826
11 1 0 0.183405 -1.303908 -2.129130
12 6 0 0.265565 -1.414545 0.000000
13 6 0 -0.265565 -0.976636 1.207881
14 1 0 1.264245 -1.814971 0.000000
15 1 0 0.183405 -1.303908 2.129130
16 1 0 -1.324917 -0.811288 1.276826
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5802341 4.0280661 2.4666984
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.5798158024 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (AG)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619301057 A.U. after 10 cycles
Convg = 0.4186D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000220728 0.000033784 -0.000152440
2 6 0.001229689 -0.000483215 -0.001079305
3 1 -0.000007301 -0.000043630 -0.000004729
4 1 -0.000102102 0.000082634 0.000062011
5 1 0.000076736 0.000385374 -0.000216550
6 6 -0.000574762 -0.000464923 0.001537539
7 6 0.000574762 0.000464923 -0.001537539
8 1 -0.000172600 0.000387901 0.000145041
9 1 0.000022200 0.000081374 -0.000118254
10 1 -0.000022200 -0.000081374 0.000118254
11 1 0.000172600 -0.000387901 -0.000145041
12 6 0.000220728 -0.000033784 0.000152440
13 6 -0.001229689 0.000483215 0.001079305
14 1 0.000007301 0.000043630 0.000004729
15 1 -0.000076736 -0.000385374 0.000216550
16 1 0.000102102 -0.000082634 -0.000062011
-------------------------------------------------------------------
Cartesian Forces: Max 0.001537539 RMS 0.000514009
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000990344 RMS 0.000300804
Search for a saddle point.
Step number 10 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10
ITU= 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00456 0.00802 0.01129 0.01387 0.01609
Eigenvalues --- 0.01989 0.02004 0.02065 0.02157 0.02535
Eigenvalues --- 0.02625 0.03389 0.03500 0.05950 0.06005
Eigenvalues --- 0.08260 0.08297 0.08709 0.09161 0.10990
Eigenvalues --- 0.11869 0.12538 0.13481 0.14995 0.15010
Eigenvalues --- 0.15343 0.18093 0.28244 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34441
Eigenvalues --- 0.34536 0.34598 0.34624 0.37314 0.39061
Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D25 D17 D29
1 0.25292 0.25292 0.22632 0.22632 0.22632
D21 D27 D14 D23 D19
1 0.22632 0.22469 0.22469 0.22469 0.22469
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9723
Tangent TS vect // Eig F Eigenval
1 R1 0.02957 -0.00641 0.00000 0.01387
2 R2 0.00000 0.00000 0.00000 0.00802
3 R3 -0.02957 0.00641 -0.00002 0.01129
4 R4 0.00131 0.00000 0.00000 0.00456
5 R5 0.00178 0.00000 0.00000 0.01609
6 R6 -0.65780 0.63319 0.00000 0.01989
7 R7 0.65780 -0.63319 0.00000 0.02004
8 R8 -0.00178 0.00000 -0.00044 0.02065
9 R9 -0.00131 0.00000 0.00000 0.02157
10 R10 -0.00131 0.00000 -0.00013 0.02535
11 R11 -0.00178 0.00000 0.00000 0.02625
12 R12 -0.02957 0.00641 0.00000 0.03389
13 R13 0.02957 -0.00641 0.00000 0.03500
14 R14 0.00000 0.00000 -0.00056 0.05950
15 R15 0.00178 0.00000 0.00000 0.06005
16 R16 0.00131 0.00000 0.00000 0.08260
17 A1 0.01030 0.00021 -0.00126 0.08297
18 A2 0.00000 0.00000 0.00000 0.08709
19 A3 -0.01030 -0.00021 -0.00043 0.09161
20 A4 -0.01388 -0.00095 0.00000 0.10990
21 A5 -0.00140 -0.01905 0.00000 0.11869
22 A6 0.07361 -0.07430 0.00000 0.12538
23 A7 -0.01688 0.01979 0.00009 0.13481
24 A8 0.00679 0.01794 0.00000 0.14995
25 A9 -0.01451 0.02089 0.00000 0.15010
26 A10 -0.07361 0.07430 0.00000 0.15343
27 A11 0.00140 0.01905 0.00000 0.18093
28 A12 0.01388 0.00095 -0.00042 0.28244
29 A13 0.01451 -0.02089 0.00000 0.34436
30 A14 -0.00679 -0.01794 0.00000 0.34436
31 A15 0.01688 -0.01979 0.00000 0.34436
32 A16 -0.00679 -0.01794 0.00003 0.34441
33 A17 0.01451 -0.02089 0.00000 0.34441
34 A18 -0.07361 0.07430 0.00000 0.34441
35 A19 0.01688 -0.01979 0.00000 0.34441
36 A20 0.01388 0.00095 0.00006 0.34536
37 A21 0.00140 0.01905 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00008 0.34624
39 A23 -0.01030 -0.00021 0.00000 0.37314
40 A24 0.01030 0.00021 -0.00234 0.39061
41 A25 0.07361 -0.07430 0.00000 0.39079
42 A26 -0.01451 0.02089 0.00000 0.39079
43 A27 0.00679 0.01794 0.000001000.00000
44 A28 -0.00140 -0.01905 0.000001000.00000
45 A29 -0.01388 -0.00095 0.000001000.00000
46 A30 -0.01688 0.01979 0.000001000.00000
47 D1 -0.00617 -0.03173 0.000001000.00000
48 D2 0.05871 -0.03781 0.000001000.00000
49 D3 0.06336 -0.05690 0.000001000.00000
50 D4 -0.00819 -0.03177 0.000001000.00000
51 D5 0.05669 -0.03785 0.000001000.00000
52 D6 0.06134 -0.05694 0.000001000.00000
53 D7 0.06134 -0.05694 0.000001000.00000
54 D8 0.05669 -0.03785 0.000001000.00000
55 D9 -0.00819 -0.03177 0.000001000.00000
56 D10 0.06336 -0.05690 0.000001000.00000
57 D11 0.05871 -0.03781 0.000001000.00000
58 D12 -0.00617 -0.03173 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08897 -0.12646 0.000001000.00000
61 D15 0.03765 -0.00360 0.000001000.00000
62 D16 -0.03765 0.00360 0.000001000.00000
63 D17 0.05131 -0.12286 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08897 0.12646 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05131 0.12286 0.000001000.00000
68 D22 0.03765 -0.00360 0.000001000.00000
69 D23 0.08897 -0.12646 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05131 0.12286 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08897 0.12646 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05131 -0.12286 0.000001000.00000
76 D30 -0.03765 0.00360 0.000001000.00000
77 D31 -0.06134 0.05694 0.000001000.00000
78 D32 -0.06336 0.05690 0.000001000.00000
79 D33 0.00819 0.03177 0.000001000.00000
80 D34 0.00617 0.03173 0.000001000.00000
81 D35 -0.05669 0.03785 0.000001000.00000
82 D36 -0.05871 0.03781 0.000001000.00000
83 D37 -0.06134 0.05694 0.000001000.00000
84 D38 -0.05669 0.03785 0.000001000.00000
85 D39 0.00819 0.03177 0.000001000.00000
86 D40 -0.06336 0.05690 0.000001000.00000
87 D41 -0.05871 0.03781 0.000001000.00000
88 D42 0.00617 0.03173 0.000001000.00000
RFO step: Lambda0=1.387108926D-02 Lambda=-5.14057356D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00254370 RMS(Int)= 0.00000415
Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000221
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221
ClnCor: largest displacement from symmetrization is 6.63D-07 for atom 9.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407
R2 2.03328 -0.00004 0.00000 -0.00015 -0.00015 2.03313
R3 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407
R4 2.03031 -0.00008 0.00000 -0.00019 -0.00019 2.03011
R5 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308
R6 5.95587 -0.00050 0.00000 -0.01312 -0.01312 5.94275
R7 5.95587 -0.00050 0.00000 -0.01312 -0.01312 5.94275
R8 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308
R9 2.03031 -0.00008 0.00000 -0.00019 -0.00019 2.03011
R10 2.03031 -0.00008 0.00000 -0.00019 -0.00019 2.03011
R11 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308
R12 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407
R13 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407
R14 2.03328 -0.00004 0.00000 -0.00015 -0.00015 2.03313
R15 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308
R16 2.03031 -0.00008 0.00000 -0.00019 -0.00019 2.03011
A1 2.06215 0.00013 0.00000 0.00132 0.00131 2.06345
A2 2.10560 -0.00028 0.00000 -0.00410 -0.00410 2.10150
A3 2.06215 0.00013 0.00000 0.00132 0.00131 2.06345
A4 2.07249 0.00021 0.00000 0.00186 0.00186 2.07435
A5 2.08143 -0.00052 0.00000 -0.00465 -0.00465 2.07678
A6 1.00616 0.00055 0.00000 0.00258 0.00258 1.00874
A7 1.98597 0.00018 0.00000 0.00073 0.00073 1.98670
A8 1.69106 0.00002 0.00000 0.00119 0.00119 1.69225
A9 2.45683 -0.00029 0.00000 -0.00037 -0.00037 2.45647
A10 1.00616 0.00055 0.00000 0.00258 0.00258 1.00874
A11 2.08143 -0.00052 0.00000 -0.00465 -0.00465 2.07678
A12 2.07249 0.00021 0.00000 0.00186 0.00186 2.07435
A13 2.45683 -0.00029 0.00000 -0.00037 -0.00037 2.45647
A14 1.69106 0.00002 0.00000 0.00119 0.00119 1.69225
A15 1.98597 0.00018 0.00000 0.00073 0.00073 1.98670
A16 1.69106 0.00002 0.00000 0.00119 0.00119 1.69225
A17 2.45683 -0.00029 0.00000 -0.00037 -0.00037 2.45647
A18 1.00616 0.00055 0.00000 0.00258 0.00258 1.00874
A19 1.98597 0.00018 0.00000 0.00073 0.00073 1.98670
A20 2.07249 0.00021 0.00000 0.00186 0.00186 2.07435
A21 2.08143 -0.00052 0.00000 -0.00465 -0.00465 2.07678
A22 2.10560 -0.00028 0.00000 -0.00410 -0.00410 2.10150
A23 2.06215 0.00013 0.00000 0.00132 0.00131 2.06345
A24 2.06215 0.00013 0.00000 0.00132 0.00131 2.06345
A25 1.00616 0.00055 0.00000 0.00258 0.00258 1.00874
A26 2.45683 -0.00029 0.00000 -0.00037 -0.00037 2.45647
A27 1.69106 0.00002 0.00000 0.00119 0.00119 1.69225
A28 2.08143 -0.00052 0.00000 -0.00465 -0.00465 2.07678
A29 2.07249 0.00021 0.00000 0.00186 0.00186 2.07435
A30 1.98597 0.00018 0.00000 0.00073 0.00073 1.98670
D1 2.87408 -0.00013 0.00000 -0.00013 -0.00013 2.87395
D2 0.31591 0.00003 0.00000 0.00342 0.00342 0.31933
D3 -2.02485 0.00011 0.00000 0.00185 0.00185 -2.02300
D4 -0.61869 -0.00015 0.00000 -0.00451 -0.00451 -0.62320
D5 3.10632 0.00002 0.00000 -0.00096 -0.00096 3.10536
D6 0.76556 0.00009 0.00000 -0.00253 -0.00253 0.76303
D7 -0.76556 -0.00009 0.00000 0.00253 0.00253 -0.76303
D8 -3.10632 -0.00002 0.00000 0.00096 0.00096 -3.10536
D9 0.61869 0.00015 0.00000 0.00451 0.00451 0.62320
D10 2.02485 -0.00011 0.00000 -0.00185 -0.00185 2.02300
D11 -0.31591 -0.00003 0.00000 -0.00342 -0.00342 -0.31933
D12 -2.87408 0.00013 0.00000 0.00013 0.00013 -2.87395
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.43138 -0.00010 0.00000 -0.00453 -0.00453 -1.43591
D15 1.05081 -0.00012 0.00000 -0.00088 -0.00088 1.04992
D16 -1.05081 0.00012 0.00000 0.00088 0.00088 -1.04992
D17 0.65941 0.00003 0.00000 -0.00365 -0.00365 0.65576
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.43138 0.00010 0.00000 0.00453 0.00453 1.43591
D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D21 -0.65941 -0.00003 0.00000 0.00365 0.00365 -0.65576
D22 -1.05081 0.00012 0.00000 0.00088 0.00088 -1.04992
D23 1.43138 0.00010 0.00000 0.00453 0.00453 1.43591
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.65941 0.00003 0.00000 -0.00365 -0.00365 0.65576
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.43138 -0.00010 0.00000 -0.00453 -0.00453 -1.43591
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.65941 -0.00003 0.00000 0.00365 0.00365 -0.65576
D30 1.05081 -0.00012 0.00000 -0.00088 -0.00088 1.04992
D31 0.76556 0.00009 0.00000 -0.00253 -0.00253 0.76303
D32 -2.02485 0.00011 0.00000 0.00185 0.00185 -2.02300
D33 -0.61869 -0.00015 0.00000 -0.00451 -0.00451 -0.62320
D34 2.87408 -0.00013 0.00000 -0.00013 -0.00013 2.87395
D35 3.10632 0.00002 0.00000 -0.00096 -0.00096 3.10536
D36 0.31591 0.00003 0.00000 0.00342 0.00342 0.31933
D37 -0.76556 -0.00009 0.00000 0.00253 0.00253 -0.76303
D38 -3.10632 -0.00002 0.00000 0.00096 0.00096 -3.10536
D39 0.61869 0.00015 0.00000 0.00451 0.00451 0.62320
D40 2.02485 -0.00011 0.00000 -0.00185 -0.00185 2.02300
D41 -0.31591 -0.00003 0.00000 -0.00342 -0.00342 -0.31933
D42 -2.87408 0.00013 0.00000 0.00013 0.00013 -2.87395
Item Value Threshold Converged?
Maximum Force 0.000990 0.000450 NO
RMS Force 0.000301 0.000300 NO
Maximum Displacement 0.006796 0.001800 NO
RMS Displacement 0.002545 0.001200 NO
Predicted change in Energy=-2.573799D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118395 0.471984 -0.774491
2 6 0 -1.510278 -0.111425 0.423120
3 1 0 -1.318998 1.518922 -0.920136
4 1 0 -1.548035 -1.182977 0.489829
5 1 0 -2.244200 0.388049 1.030870
6 6 0 -0.142179 -0.125294 -1.560921
7 6 0 0.142179 0.125294 1.560921
8 1 0 0.168200 0.363593 -2.467634
9 1 0 -0.100254 -1.197654 -1.609768
10 1 0 0.100254 1.197654 1.609768
11 1 0 -0.168200 -0.363593 2.467634
12 6 0 1.118395 -0.471984 0.774491
13 6 0 1.510278 0.111425 -0.423120
14 1 0 1.318998 -1.518922 0.920136
15 1 0 2.244200 -0.388049 -1.030870
16 1 0 1.548035 1.182977 -0.489829
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.388600 0.000000
3 H 1.075888 2.121074 0.000000
4 H 2.126497 1.074290 3.056259 0.000000
5 H 2.129275 1.075861 2.437478 1.801525 0.000000
6 C 1.388600 2.410042 2.121074 2.701980 3.376299
7 C 2.676451 2.020209 3.198887 2.390740 2.458618
8 H 2.129275 3.376299 2.437478 3.752857 4.249683
9 H 2.126497 2.701980 3.056259 2.550411 3.752857
10 H 2.774238 2.390740 2.918545 3.104598 2.546969
11 H 3.480292 2.458618 4.042918 2.546969 2.634205
12 C 2.879869 2.676451 3.574402 2.774238 3.480292
13 C 2.676451 3.144765 3.198887 3.444160 4.035681
14 H 3.574402 3.198887 4.424266 2.918545 4.042918
15 H 3.480292 4.035681 4.042918 4.162390 4.999884
16 H 2.774238 3.444160 2.918545 4.017850 4.162390
6 7 8 9 10
6 C 0.000000
7 C 3.144765 0.000000
8 H 1.075861 4.035681 0.000000
9 H 1.074290 3.444160 1.801525 0.000000
10 H 3.444160 1.074290 4.162390 4.017850 0.000000
11 H 4.035681 1.075861 4.999884 4.162390 1.801525
12 C 2.676451 1.388600 3.480292 2.774238 2.126497
13 C 2.020209 2.410042 2.458618 2.390740 2.701980
14 H 3.198887 2.121074 4.042918 2.918545 3.056259
15 H 2.458618 3.376299 2.634205 2.546969 3.752857
16 H 2.390740 2.701980 2.546969 3.104598 2.550411
11 12 13 14 15
11 H 0.000000
12 C 2.129275 0.000000
13 C 3.376299 1.388600 0.000000
14 H 2.437478 1.075888 2.121074 0.000000
15 H 4.249683 2.129275 1.075861 2.437478 0.000000
16 H 3.752857 2.126497 1.074290 3.056259 1.801525
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265497 1.415247 0.000000
2 6 0 0.265497 0.974588 -1.205021
3 1 0 -1.264256 1.815266 0.000000
4 1 0 1.324665 0.809255 -1.275205
5 1 0 -0.184898 1.304060 -2.124842
6 6 0 0.265497 0.974588 1.205021
7 6 0 -0.265497 -0.974588 -1.205021
8 1 0 -0.184898 1.304060 2.124842
9 1 0 1.324665 0.809255 1.275205
10 1 0 -1.324665 -0.809255 -1.275205
11 1 0 0.184898 -1.304060 -2.124842
12 6 0 0.265497 -1.415247 0.000000
13 6 0 -0.265497 -0.974588 1.205021
14 1 0 1.264256 -1.815266 0.000000
15 1 0 0.184898 -1.304060 2.124842
16 1 0 -1.324665 -0.809255 1.275205
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5978266 4.0331029 2.4736696
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.8387391253 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619316267 A.U. after 8 cycles
Convg = 0.6131D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000057893 0.000264060 0.000038075
2 6 -0.000375705 -0.000376799 0.000520455
3 1 -0.000096803 -0.000067063 -0.000066282
4 1 -0.000151837 0.000048170 -0.000042621
5 1 0.000046401 0.000032122 0.000225290
6 6 0.000350414 -0.000384160 -0.000532575
7 6 -0.000350414 0.000384160 0.000532575
8 1 0.000227273 0.000030288 -0.000037014
9 1 -0.000093501 0.000047579 -0.000127222
10 1 0.000093501 -0.000047579 0.000127222
11 1 -0.000227273 -0.000030288 0.000037014
12 6 -0.000057893 -0.000264060 -0.000038075
13 6 0.000375705 0.000376799 -0.000520455
14 1 0.000096803 0.000067063 0.000066282
15 1 -0.000046401 -0.000032122 -0.000225290
16 1 0.000151837 -0.000048170 0.000042621
-------------------------------------------------------------------
Cartesian Forces: Max 0.000532575 RMS 0.000238316
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000649440 RMS 0.000182789
Search for a saddle point.
Step number 11 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10 11
ITU= 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00456 0.00801 0.01037 0.01261 0.01388
Eigenvalues --- 0.01612 0.01987 0.02002 0.02160 0.02635
Eigenvalues --- 0.02658 0.03395 0.03511 0.06024 0.06256
Eigenvalues --- 0.08164 0.08282 0.08740 0.09952 0.10964
Eigenvalues --- 0.11844 0.12520 0.13835 0.14964 0.14980
Eigenvalues --- 0.15394 0.18091 0.28345 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34466
Eigenvalues --- 0.34551 0.34598 0.34623 0.37305 0.39079
Eigenvalues --- 0.39079 0.423051000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D21 D29 D17
1 0.25302 0.25302 0.22633 0.22633 0.22633
D25 D19 D23 D27 D14
1 0.22633 0.22468 0.22468 0.22468 0.22468
QST in optimization variable space.
Eigenvectors 1 and 5 swapped, overlap= 0.9714
Tangent TS vect // Eig F Eigenval
1 R1 0.02952 -0.00645 0.00000 0.01388
2 R2 0.00000 0.00000 0.00000 0.00801
3 R3 -0.02952 0.00645 -0.00006 0.01037
4 R4 0.00131 0.00000 0.00004 0.01261
5 R5 0.00178 0.00000 0.00000 0.00456
6 R6 -0.65774 0.63232 0.00000 0.01612
7 R7 0.65774 -0.63232 0.00000 0.01987
8 R8 -0.00178 0.00000 0.00000 0.02002
9 R9 -0.00131 0.00000 0.00000 0.02160
10 R10 -0.00131 0.00000 0.00000 0.02635
11 R11 -0.00178 0.00000 0.00010 0.02658
12 R12 -0.02952 0.00645 0.00000 0.03395
13 R13 0.02952 -0.00645 0.00000 0.03511
14 R14 0.00000 0.00000 0.00000 0.06024
15 R15 0.00178 0.00000 0.00018 0.06256
16 R16 0.00131 0.00000 -0.00007 0.08164
17 A1 0.01051 0.00021 0.00000 0.08282
18 A2 0.00000 0.00000 0.00000 0.08740
19 A3 -0.01051 -0.00021 0.00049 0.09952
20 A4 -0.01402 -0.00117 0.00000 0.10964
21 A5 -0.00157 -0.01942 0.00000 0.11844
22 A6 0.07375 -0.07436 0.00000 0.12520
23 A7 -0.01686 0.01982 0.00050 0.13835
24 A8 0.00679 0.01809 0.00000 0.14964
25 A9 -0.01443 0.02107 0.00000 0.14980
26 A10 -0.07375 0.07436 0.00000 0.15394
27 A11 0.00157 0.01942 0.00000 0.18091
28 A12 0.01402 0.00117 -0.00001 0.28345
29 A13 0.01443 -0.02107 0.00000 0.34436
30 A14 -0.00679 -0.01809 0.00000 0.34436
31 A15 0.01686 -0.01982 0.00000 0.34436
32 A16 -0.00679 -0.01809 0.00000 0.34441
33 A17 0.01443 -0.02107 0.00000 0.34441
34 A18 -0.07375 0.07436 0.00000 0.34441
35 A19 0.01686 -0.01982 0.00015 0.34466
36 A20 0.01402 0.00117 -0.00012 0.34551
37 A21 0.00157 0.01942 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00007 0.34623
39 A23 -0.01051 -0.00021 0.00000 0.37305
40 A24 0.01051 0.00021 0.00000 0.39079
41 A25 0.07375 -0.07436 0.00000 0.39079
42 A26 -0.01443 0.02107 0.00153 0.42305
43 A27 0.00679 0.01809 0.000001000.00000
44 A28 -0.00157 -0.01942 0.000001000.00000
45 A29 -0.01402 -0.00117 0.000001000.00000
46 A30 -0.01686 0.01982 0.000001000.00000
47 D1 -0.00617 -0.03203 0.000001000.00000
48 D2 0.05867 -0.03713 0.000001000.00000
49 D3 0.06352 -0.05692 0.000001000.00000
50 D4 -0.00826 -0.03207 0.000001000.00000
51 D5 0.05657 -0.03717 0.000001000.00000
52 D6 0.06142 -0.05696 0.000001000.00000
53 D7 0.06142 -0.05696 0.000001000.00000
54 D8 0.05657 -0.03717 0.000001000.00000
55 D9 -0.00826 -0.03207 0.000001000.00000
56 D10 0.06352 -0.05692 0.000001000.00000
57 D11 0.05867 -0.03713 0.000001000.00000
58 D12 -0.00617 -0.03203 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08896 -0.12737 0.000001000.00000
61 D15 0.03758 -0.00313 0.000001000.00000
62 D16 -0.03758 0.00313 0.000001000.00000
63 D17 0.05138 -0.12425 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08896 0.12737 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05138 0.12425 0.000001000.00000
68 D22 0.03758 -0.00313 0.000001000.00000
69 D23 0.08896 -0.12737 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05138 0.12425 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08896 0.12737 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05138 -0.12425 0.000001000.00000
76 D30 -0.03758 0.00313 0.000001000.00000
77 D31 -0.06142 0.05696 0.000001000.00000
78 D32 -0.06352 0.05692 0.000001000.00000
79 D33 0.00826 0.03207 0.000001000.00000
80 D34 0.00617 0.03203 0.000001000.00000
81 D35 -0.05657 0.03717 0.000001000.00000
82 D36 -0.05867 0.03713 0.000001000.00000
83 D37 -0.06142 0.05696 0.000001000.00000
84 D38 -0.05657 0.03717 0.000001000.00000
85 D39 0.00826 0.03207 0.000001000.00000
86 D40 -0.06352 0.05692 0.000001000.00000
87 D41 -0.05867 0.03713 0.000001000.00000
88 D42 0.00617 0.03203 0.000001000.00000
RFO step: Lambda0=1.388286813D-02 Lambda=-1.13578939D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00144506 RMS(Int)= 0.00000113
Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000024
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024
ClnCor: largest displacement from symmetrization is 4.67D-07 for atom 9.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62407 0.00065 0.00000 0.00186 0.00186 2.62594
R2 2.03313 -0.00004 0.00000 -0.00013 -0.00013 2.03301
R3 2.62407 0.00065 0.00000 0.00186 0.00186 2.62594
R4 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003
R5 2.03308 0.00011 0.00000 0.00033 0.00033 2.03341
R6 5.94275 0.00015 0.00000 0.00047 0.00047 5.94321
R7 5.94275 0.00015 0.00000 0.00046 0.00047 5.94321
R8 2.03308 0.00011 0.00000 0.00033 0.00033 2.03341
R9 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003
R10 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003
R11 2.03308 0.00011 0.00000 0.00033 0.00033 2.03341
R12 2.62407 0.00065 0.00000 0.00186 0.00186 2.62594
R13 2.62407 0.00065 0.00000 0.00186 0.00186 2.62594
R14 2.03313 -0.00004 0.00000 -0.00013 -0.00013 2.03301
R15 2.03308 0.00011 0.00000 0.00033 0.00033 2.03341
R16 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003
A1 2.06345 0.00000 0.00000 -0.00035 -0.00035 2.06310
A2 2.10150 0.00000 0.00000 0.00033 0.00033 2.10183
A3 2.06345 0.00000 0.00000 -0.00035 -0.00035 2.06310
A4 2.07435 -0.00004 0.00000 -0.00074 -0.00074 2.07361
A5 2.07678 0.00024 0.00000 0.00062 0.00062 2.07740
A6 1.00874 -0.00034 0.00000 -0.00079 -0.00079 1.00796
A7 1.98670 -0.00011 0.00000 -0.00034 -0.00034 1.98636
A8 1.69225 0.00019 0.00000 0.00168 0.00168 1.69392
A9 2.45647 -0.00005 0.00000 -0.00085 -0.00085 2.45562
A10 1.00874 -0.00034 0.00000 -0.00079 -0.00079 1.00796
A11 2.07678 0.00024 0.00000 0.00062 0.00062 2.07740
A12 2.07435 -0.00004 0.00000 -0.00074 -0.00074 2.07361
A13 2.45647 -0.00005 0.00000 -0.00085 -0.00085 2.45562
A14 1.69225 0.00019 0.00000 0.00168 0.00168 1.69392
A15 1.98670 -0.00011 0.00000 -0.00034 -0.00034 1.98636
A16 1.69225 0.00019 0.00000 0.00168 0.00168 1.69392
A17 2.45647 -0.00005 0.00000 -0.00085 -0.00085 2.45562
A18 1.00874 -0.00034 0.00000 -0.00079 -0.00079 1.00796
A19 1.98670 -0.00011 0.00000 -0.00034 -0.00034 1.98636
A20 2.07435 -0.00004 0.00000 -0.00074 -0.00074 2.07361
A21 2.07678 0.00024 0.00000 0.00062 0.00062 2.07740
A22 2.10150 0.00000 0.00000 0.00033 0.00033 2.10183
A23 2.06345 0.00000 0.00000 -0.00035 -0.00035 2.06310
A24 2.06345 0.00000 0.00000 -0.00035 -0.00035 2.06310
A25 1.00874 -0.00034 0.00000 -0.00079 -0.00079 1.00796
A26 2.45647 -0.00005 0.00000 -0.00085 -0.00085 2.45562
A27 1.69225 0.00019 0.00000 0.00168 0.00168 1.69392
A28 2.07678 0.00024 0.00000 0.00062 0.00062 2.07740
A29 2.07435 -0.00004 0.00000 -0.00074 -0.00074 2.07361
A30 1.98670 -0.00011 0.00000 -0.00034 -0.00034 1.98636
D1 2.87395 -0.00001 0.00000 -0.00168 -0.00168 2.87227
D2 0.31933 -0.00015 0.00000 -0.00073 -0.00073 0.31859
D3 -2.02300 0.00004 0.00000 0.00062 0.00062 -2.02238
D4 -0.62320 -0.00001 0.00000 -0.00290 -0.00290 -0.62611
D5 3.10536 -0.00015 0.00000 -0.00196 -0.00196 3.10340
D6 0.76303 0.00005 0.00000 -0.00060 -0.00060 0.76243
D7 -0.76303 -0.00005 0.00000 0.00060 0.00060 -0.76243
D8 -3.10536 0.00015 0.00000 0.00196 0.00196 -3.10340
D9 0.62320 0.00001 0.00000 0.00290 0.00290 0.62611
D10 2.02300 -0.00004 0.00000 -0.00062 -0.00062 2.02238
D11 -0.31933 0.00015 0.00000 0.00073 0.00073 -0.31859
D12 -2.87395 0.00001 0.00000 0.00168 0.00168 -2.87227
D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D14 -1.43591 0.00003 0.00000 0.00052 0.00052 -1.43539
D15 1.04992 0.00010 0.00000 0.00182 0.00182 1.05174
D16 -1.04992 -0.00010 0.00000 -0.00182 -0.00182 -1.05174
D17 0.65576 -0.00006 0.00000 -0.00130 -0.00130 0.65446
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.43591 -0.00003 0.00000 -0.00052 -0.00052 1.43539
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.65576 0.00006 0.00000 0.00130 0.00130 -0.65446
D22 -1.04992 -0.00010 0.00000 -0.00182 -0.00182 -1.05174
D23 1.43591 -0.00003 0.00000 -0.00052 -0.00052 1.43539
D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D25 0.65576 -0.00006 0.00000 -0.00130 -0.00130 0.65446
D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.43591 0.00003 0.00000 0.00052 0.00052 -1.43539
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.65576 0.00006 0.00000 0.00130 0.00130 -0.65446
D30 1.04992 0.00010 0.00000 0.00182 0.00182 1.05174
D31 0.76303 0.00005 0.00000 -0.00060 -0.00060 0.76243
D32 -2.02300 0.00004 0.00000 0.00062 0.00062 -2.02238
D33 -0.62320 -0.00001 0.00000 -0.00290 -0.00290 -0.62611
D34 2.87395 -0.00001 0.00000 -0.00168 -0.00168 2.87227
D35 3.10536 -0.00015 0.00000 -0.00196 -0.00196 3.10340
D36 0.31933 -0.00015 0.00000 -0.00073 -0.00073 0.31859
D37 -0.76303 -0.00005 0.00000 0.00060 0.00060 -0.76243
D38 -3.10536 0.00015 0.00000 0.00196 0.00196 -3.10340
D39 0.62320 0.00001 0.00000 0.00290 0.00290 0.62611
D40 2.02300 -0.00004 0.00000 -0.00062 -0.00062 2.02238
D41 -0.31933 0.00015 0.00000 0.00073 0.00073 -0.31859
D42 -2.87395 0.00001 0.00000 0.00168 0.00168 -2.87227
Item Value Threshold Converged?
Maximum Force 0.000649 0.000450 NO
RMS Force 0.000183 0.000300 YES
Maximum Displacement 0.005124 0.001800 NO
RMS Displacement 0.001445 0.001200 NO
Predicted change in Energy=-5.679920D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118095 0.471328 -0.774279
2 6 0 -1.509973 -0.112004 0.424513
3 1 0 -1.318487 1.518259 -0.919778
4 1 0 -1.549396 -1.183507 0.490295
5 1 0 -2.243011 0.387860 1.033320
6 6 0 -0.140773 -0.125884 -1.561125
7 6 0 0.140773 0.125884 1.561125
8 1 0 0.170912 0.363389 -2.467391
9 1 0 -0.100305 -1.198197 -1.611201
10 1 0 0.100305 1.198197 1.611201
11 1 0 -0.170912 -0.363389 2.467391
12 6 0 1.118095 -0.471328 0.774279
13 6 0 1.509973 0.112004 -0.424513
14 1 0 1.318487 -1.518259 0.919778
15 1 0 2.243011 -0.387860 -1.033320
16 1 0 1.549396 1.183507 -0.490295
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389585 0.000000
3 H 1.075821 2.121684 0.000000
4 H 2.126887 1.074244 3.056331 0.000000
5 H 2.130685 1.076036 2.438675 1.801436 0.000000
6 C 1.389585 2.411982 2.121684 2.703906 3.378532
7 C 2.675479 2.018276 3.197347 2.391203 2.455531
8 H 2.130685 3.378532 2.438675 3.755031 4.252364
9 H 2.126887 2.703906 3.056331 2.552717 3.755031
10 H 2.775492 2.391203 2.919121 3.106518 2.545923
11 H 3.478841 2.455531 4.041094 2.545923 2.629549
12 C 2.878746 2.675479 3.572844 2.775492 3.478841
13 C 2.675479 3.145011 3.197347 3.446006 4.035624
14 H 3.572844 3.197347 4.422447 2.919121 4.041094
15 H 3.478841 4.035624 4.041094 4.163749 4.999713
16 H 2.775492 3.446006 2.919121 4.020799 4.163749
6 7 8 9 10
6 C 0.000000
7 C 3.145011 0.000000
8 H 1.076036 4.035624 0.000000
9 H 1.074244 3.446006 1.801436 0.000000
10 H 3.446006 1.074244 4.163749 4.020799 0.000000
11 H 4.035624 1.076036 4.999713 4.163749 1.801436
12 C 2.675479 1.389585 3.478841 2.775492 2.126887
13 C 2.018276 2.411982 2.455531 2.391203 2.703906
14 H 3.197347 2.121684 4.041094 2.919121 3.056331
15 H 2.455531 3.378532 2.629549 2.545923 3.755031
16 H 2.391203 2.703906 2.545923 3.106518 2.552717
11 12 13 14 15
11 H 0.000000
12 C 2.130685 0.000000
13 C 3.378532 1.389585 0.000000
14 H 2.438675 1.075821 2.121684 0.000000
15 H 4.252364 2.130685 1.076036 2.438675 0.000000
16 H 3.755031 2.126887 1.074244 3.056331 1.801436
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265505 1.414673 0.000000
2 6 0 0.265505 0.973584 -1.205991
3 1 0 -1.264465 1.814012 0.000000
4 1 0 1.324977 0.810586 -1.276359
5 1 0 -0.185609 1.301607 -2.126182
6 6 0 0.265505 0.973584 1.205991
7 6 0 -0.265505 -0.973584 -1.205991
8 1 0 -0.185609 1.301607 2.126182
9 1 0 1.324977 0.810586 1.276359
10 1 0 -1.324977 -0.810586 -1.276359
11 1 0 0.185609 -1.301607 -2.126182
12 6 0 0.265505 -1.414673 0.000000
13 6 0 -0.265505 -0.973584 1.205991
14 1 0 1.264465 -1.814012 0.000000
15 1 0 0.185609 -1.301607 2.126182
16 1 0 -1.324977 -0.810586 1.276359
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5914436 4.0380423 2.4738139
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.8085707576 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619320795 A.U. after 8 cycles
Convg = 0.5268D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000148428 -0.000129402 0.000103253
2 6 -0.000097726 0.000073968 -0.000242490
3 1 -0.000065623 -0.000006774 -0.000045203
4 1 -0.000032144 -0.000014818 0.000058327
5 1 0.000033396 0.000022371 -0.000024865
6 6 -0.000260903 0.000075623 -0.000005849
7 6 0.000260903 -0.000075623 0.000005849
8 1 -0.000011221 0.000022823 0.000039840
9 1 0.000042991 -0.000015579 -0.000050635
10 1 -0.000042991 0.000015579 0.000050635
11 1 0.000011221 -0.000022823 -0.000039840
12 6 -0.000148428 0.000129402 -0.000103253
13 6 0.000097726 -0.000073968 0.000242490
14 1 0.000065623 0.000006774 0.000045203
15 1 -0.000033396 -0.000022371 0.000024865
16 1 0.000032144 0.000014818 -0.000058327
-------------------------------------------------------------------
Cartesian Forces: Max 0.000260903 RMS 0.000095144
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000244328 RMS 0.000072473
Search for a saddle point.
Step number 12 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10 11
12
ITU= 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.00997 0.00457 0.00800 0.01387 0.01613
Eigenvalues --- 0.01987 0.02002 0.02050 0.02160 0.02453
Eigenvalues --- 0.02637 0.03394 0.03516 0.05987 0.06023
Eigenvalues --- 0.08287 0.08360 0.08745 0.10755 0.10961
Eigenvalues --- 0.11843 0.12517 0.13243 0.14958 0.14975
Eigenvalues --- 0.15396 0.18094 0.28484 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34464
Eigenvalues --- 0.34570 0.34598 0.34631 0.37307 0.39079
Eigenvalues --- 0.39079 0.466971000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D33 D4 D39 D9 D34
1 0.27905 0.27905 -0.27905 -0.27905 0.26196
D1 D42 D12 D6 D31
1 0.26196 -0.26196 -0.26196 0.16935 0.16935
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap= 0.9716
Tangent TS vect // Eig F Eigenval
1 R1 0.02949 -0.00644 0.00000 0.01387
2 R2 0.00000 0.00000 0.00000 0.00457
3 R3 -0.02949 0.00644 0.00000 0.00800
4 R4 0.00131 0.00000 -0.00012 -0.00997
5 R5 0.00178 0.00000 0.00000 0.01613
6 R6 -0.65785 0.63265 0.00000 0.01987
7 R7 0.65785 -0.63265 0.00000 0.02002
8 R8 -0.00178 0.00000 -0.00005 0.02050
9 R9 -0.00131 0.00000 0.00000 0.02160
10 R10 -0.00131 0.00000 0.00006 0.02453
11 R11 -0.00178 0.00000 0.00000 0.02637
12 R12 -0.02949 0.00644 0.00000 0.03394
13 R13 0.02949 -0.00644 0.00000 0.03516
14 R14 0.00000 0.00000 0.00024 0.05987
15 R15 0.00178 0.00000 0.00000 0.06023
16 R16 0.00131 0.00000 0.00000 0.08287
17 A1 0.01057 0.00021 0.00006 0.08360
18 A2 0.00000 0.00000 0.00000 0.08745
19 A3 -0.01057 -0.00021 -0.00015 0.10755
20 A4 -0.01411 -0.00119 0.00000 0.10961
21 A5 -0.00143 -0.01933 0.00000 0.11843
22 A6 0.07362 -0.07426 0.00000 0.12517
23 A7 -0.01690 0.01973 0.00010 0.13243
24 A8 0.00688 0.01802 0.00000 0.14958
25 A9 -0.01440 0.02102 0.00000 0.14975
26 A10 -0.07362 0.07426 0.00000 0.15396
27 A11 0.00143 0.01933 0.00000 0.18094
28 A12 0.01411 0.00119 0.00008 0.28484
29 A13 0.01440 -0.02102 0.00000 0.34436
30 A14 -0.00688 -0.01802 0.00000 0.34436
31 A15 0.01690 -0.01973 0.00000 0.34436
32 A16 -0.00688 -0.01802 0.00000 0.34441
33 A17 0.01440 -0.02102 0.00000 0.34441
34 A18 -0.07362 0.07426 0.00000 0.34441
35 A19 0.01690 -0.01973 0.00000 0.34464
36 A20 0.01411 0.00119 0.00003 0.34570
37 A21 0.00143 0.01933 0.00000 0.34598
38 A22 0.00000 0.00000 0.00002 0.34631
39 A23 -0.01057 -0.00021 0.00000 0.37307
40 A24 0.01057 0.00021 0.00000 0.39079
41 A25 0.07362 -0.07426 0.00000 0.39079
42 A26 -0.01440 0.02102 -0.00058 0.46697
43 A27 0.00688 0.01802 0.000001000.00000
44 A28 -0.00143 -0.01933 0.000001000.00000
45 A29 -0.01411 -0.00119 0.000001000.00000
46 A30 -0.01690 0.01973 0.000001000.00000
47 D1 -0.00612 -0.03214 0.000001000.00000
48 D2 0.05863 -0.03717 0.000001000.00000
49 D3 0.06347 -0.05688 0.000001000.00000
50 D4 -0.00823 -0.03218 0.000001000.00000
51 D5 0.05652 -0.03721 0.000001000.00000
52 D6 0.06135 -0.05692 0.000001000.00000
53 D7 0.06135 -0.05692 0.000001000.00000
54 D8 0.05652 -0.03721 0.000001000.00000
55 D9 -0.00823 -0.03218 0.000001000.00000
56 D10 0.06347 -0.05688 0.000001000.00000
57 D11 0.05863 -0.03717 0.000001000.00000
58 D12 -0.00612 -0.03214 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08886 -0.12690 0.000001000.00000
61 D15 0.03752 -0.00293 0.000001000.00000
62 D16 -0.03752 0.00293 0.000001000.00000
63 D17 0.05134 -0.12397 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08886 0.12690 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05134 0.12397 0.000001000.00000
68 D22 0.03752 -0.00293 0.000001000.00000
69 D23 0.08886 -0.12690 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05134 0.12397 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08886 0.12690 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05134 -0.12397 0.000001000.00000
76 D30 -0.03752 0.00293 0.000001000.00000
77 D31 -0.06135 0.05692 0.000001000.00000
78 D32 -0.06347 0.05688 0.000001000.00000
79 D33 0.00823 0.03218 0.000001000.00000
80 D34 0.00612 0.03214 0.000001000.00000
81 D35 -0.05652 0.03721 0.000001000.00000
82 D36 -0.05863 0.03717 0.000001000.00000
83 D37 -0.06135 0.05692 0.000001000.00000
84 D38 -0.05652 0.03721 0.000001000.00000
85 D39 0.00823 0.03218 0.000001000.00000
86 D40 -0.06347 0.05688 0.000001000.00000
87 D41 -0.05863 0.03717 0.000001000.00000
88 D42 0.00612 0.03214 0.000001000.00000
RFO step: Lambda0=1.386570048D-02 Lambda=-8.09538540D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.09384726 RMS(Int)= 0.00488786
Iteration 2 RMS(Cart)= 0.00666097 RMS(Int)= 0.00175674
Iteration 3 RMS(Cart)= 0.00002321 RMS(Int)= 0.00175667
Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00175667
ClnCor: largest displacement from symmetrization is 1.33D-06 for atom 8.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62594 -0.00024 0.00000 0.00820 0.00566 2.63159
R2 2.03301 0.00001 0.00000 -0.00205 -0.00205 2.03095
R3 2.62594 -0.00024 0.00000 0.00820 0.00566 2.63159
R4 2.03003 0.00002 0.00000 0.00459 0.00459 2.03461
R5 2.03341 -0.00003 0.00000 0.00200 0.00200 2.03542
R6 5.94321 0.00018 0.00000 0.03157 0.03382 5.97703
R7 5.94321 0.00018 0.00000 0.03157 0.03382 5.97703
R8 2.03341 -0.00003 0.00000 0.00200 0.00200 2.03542
R9 2.03003 0.00002 0.00000 0.00459 0.00459 2.03461
R10 2.03003 0.00002 0.00000 0.00459 0.00459 2.03461
R11 2.03341 -0.00003 0.00000 0.00200 0.00200 2.03542
R12 2.62594 -0.00024 0.00000 0.00820 0.00566 2.63159
R13 2.62594 -0.00024 0.00000 0.00820 0.00566 2.63159
R14 2.03301 0.00001 0.00000 -0.00205 -0.00205 2.03095
R15 2.03341 -0.00003 0.00000 0.00200 0.00200 2.03542
R16 2.03003 0.00002 0.00000 0.00459 0.00459 2.03461
A1 2.06310 -0.00005 0.00000 -0.02157 -0.01937 2.04374
A2 2.10183 0.00011 0.00000 0.04083 0.03603 2.13786
A3 2.06310 -0.00005 0.00000 -0.02157 -0.01937 2.04374
A4 2.07361 0.00006 0.00000 0.00358 0.00055 2.07417
A5 2.07740 -0.00009 0.00000 -0.05336 -0.05313 2.02427
A6 1.00796 0.00010 0.00000 0.04442 0.04243 1.05038
A7 1.98636 0.00001 0.00000 -0.01701 -0.02077 1.96559
A8 1.69392 0.00000 0.00000 0.03996 0.04013 1.73405
A9 2.45562 -0.00003 0.00000 0.01703 0.01791 2.47353
A10 1.00796 0.00010 0.00000 0.04442 0.04243 1.05038
A11 2.07740 -0.00009 0.00000 -0.05336 -0.05313 2.02427
A12 2.07361 0.00006 0.00000 0.00358 0.00055 2.07417
A13 2.45562 -0.00003 0.00000 0.01703 0.01791 2.47353
A14 1.69392 0.00000 0.00000 0.03996 0.04013 1.73405
A15 1.98636 0.00001 0.00000 -0.01701 -0.02077 1.96559
A16 1.69392 0.00000 0.00000 0.03996 0.04013 1.73405
A17 2.45562 -0.00003 0.00000 0.01703 0.01791 2.47353
A18 1.00796 0.00010 0.00000 0.04442 0.04243 1.05038
A19 1.98636 0.00001 0.00000 -0.01701 -0.02077 1.96559
A20 2.07361 0.00006 0.00000 0.00358 0.00055 2.07417
A21 2.07740 -0.00009 0.00000 -0.05336 -0.05313 2.02427
A22 2.10183 0.00011 0.00000 0.04083 0.03603 2.13786
A23 2.06310 -0.00005 0.00000 -0.02157 -0.01937 2.04374
A24 2.06310 -0.00005 0.00000 -0.02157 -0.01937 2.04374
A25 1.00796 0.00010 0.00000 0.04442 0.04243 1.05038
A26 2.45562 -0.00003 0.00000 0.01703 0.01791 2.47353
A27 1.69392 0.00000 0.00000 0.03996 0.04013 1.73405
A28 2.07740 -0.00009 0.00000 -0.05336 -0.05313 2.02427
A29 2.07361 0.00006 0.00000 0.00358 0.00055 2.07417
A30 1.98636 0.00001 0.00000 -0.01701 -0.02077 1.96559
D1 2.87227 -0.00005 0.00000 -0.19668 -0.19510 2.67717
D2 0.31859 -0.00001 0.00000 -0.06926 -0.07066 0.24794
D3 -2.02238 -0.00002 0.00000 -0.11492 -0.11476 -2.13714
D4 -0.62611 -0.00002 0.00000 -0.20857 -0.20794 -0.83405
D5 3.10340 0.00001 0.00000 -0.08116 -0.08350 3.01990
D6 0.76243 0.00001 0.00000 -0.12682 -0.12760 0.63483
D7 -0.76243 -0.00001 0.00000 0.12682 0.12760 -0.63483
D8 -3.10340 -0.00001 0.00000 0.08116 0.08350 -3.01990
D9 0.62611 0.00002 0.00000 0.20857 0.20794 0.83405
D10 2.02238 0.00002 0.00000 0.11492 0.11476 2.13714
D11 -0.31859 0.00001 0.00000 0.06926 0.07066 -0.24794
D12 -2.87227 0.00005 0.00000 0.19668 0.19510 -2.67717
D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D14 -1.43539 -0.00001 0.00000 -0.04496 -0.04644 -1.48183
D15 1.05174 -0.00005 0.00000 0.03158 0.03081 1.08256
D16 -1.05174 0.00005 0.00000 -0.03158 -0.03081 -1.08256
D17 0.65446 0.00004 0.00000 -0.07654 -0.07726 0.57720
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.43539 0.00001 0.00000 0.04496 0.04644 1.48183
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.65446 -0.00004 0.00000 0.07654 0.07726 -0.57720
D22 -1.05174 0.00005 0.00000 -0.03158 -0.03081 -1.08256
D23 1.43539 0.00001 0.00000 0.04496 0.04644 1.48183
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.65446 0.00004 0.00000 -0.07654 -0.07726 0.57720
D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D27 -1.43539 -0.00001 0.00000 -0.04496 -0.04644 -1.48183
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.65446 -0.00004 0.00000 0.07654 0.07726 -0.57720
D30 1.05174 -0.00005 0.00000 0.03158 0.03081 1.08256
D31 0.76243 0.00001 0.00000 -0.12682 -0.12760 0.63483
D32 -2.02238 -0.00002 0.00000 -0.11492 -0.11476 -2.13714
D33 -0.62611 -0.00002 0.00000 -0.20857 -0.20794 -0.83405
D34 2.87227 -0.00005 0.00000 -0.19668 -0.19510 2.67717
D35 3.10340 0.00001 0.00000 -0.08116 -0.08350 3.01990
D36 0.31859 -0.00001 0.00000 -0.06926 -0.07066 0.24794
D37 -0.76243 -0.00001 0.00000 0.12682 0.12760 -0.63483
D38 -3.10340 -0.00001 0.00000 0.08116 0.08350 -3.01990
D39 0.62611 0.00002 0.00000 0.20857 0.20794 0.83405
D40 2.02238 0.00002 0.00000 0.11492 0.11476 2.13714
D41 -0.31859 0.00001 0.00000 0.06926 0.07066 -0.24794
D42 -2.87227 0.00005 0.00000 0.19668 0.19510 -2.67717
Item Value Threshold Converged?
Maximum Force 0.000244 0.000450 YES
RMS Force 0.000072 0.000300 YES
Maximum Displacement 0.328847 0.001800 NO
RMS Displacement 0.096414 0.001200 NO
Predicted change in Energy=-2.938423D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.177541 0.446268 -0.815095
2 6 0 -1.518925 -0.061077 0.436037
3 1 0 -1.492505 1.449059 -1.039289
4 1 0 -1.624605 -1.126101 0.553405
5 1 0 -2.264791 0.491896 0.981969
6 6 0 -0.132851 -0.075128 -1.574071
7 6 0 0.132851 0.075128 1.574071
8 1 0 0.115854 0.467762 -2.470481
9 1 0 -0.067682 -1.141884 -1.704471
10 1 0 0.067682 1.141884 1.704471
11 1 0 -0.115854 -0.467762 2.470481
12 6 0 1.177541 -0.446268 0.815095
13 6 0 1.518925 0.061077 -0.436037
14 1 0 1.492505 -1.449059 1.039289
15 1 0 2.264791 -0.491896 -0.981969
16 1 0 1.624605 1.126101 -0.553405
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.392578 0.000000
3 H 1.074735 2.111349 0.000000
4 H 2.131901 1.076671 3.030771 0.000000
5 H 2.100865 1.077096 2.366025 1.792043 0.000000
6 C 1.392578 2.441707 2.111349 2.802860 3.376392
7 C 2.750089 2.010482 3.370330 2.360797 2.504589
8 H 2.100865 3.376392 2.366025 3.835816 4.193742
9 H 2.131901 2.802860 3.030771 2.742674 3.835816
10 H 2.895285 2.360797 3.171239 3.054921 2.526840
11 H 3.571784 2.504589 4.229404 2.526840 2.784697
12 C 3.000092 2.750089 3.762998 2.895285 3.571784
13 C 2.750089 3.162906 3.370330 3.502880 4.063601
14 H 3.762998 3.370330 4.650792 3.171239 4.229404
15 H 3.571784 4.063601 4.229404 4.229301 5.034084
16 H 2.895285 3.502880 3.171239 4.105460 4.229301
6 7 8 9 10
6 C 0.000000
7 C 3.162906 0.000000
8 H 1.077096 4.063601 0.000000
9 H 1.076671 3.502880 1.792043 0.000000
10 H 3.502880 1.076671 4.229301 4.105460 0.000000
11 H 4.063601 1.077096 5.034084 4.229301 1.792043
12 C 2.750089 1.392578 3.571784 2.895285 2.131901
13 C 2.010482 2.441707 2.504589 2.360797 2.802860
14 H 3.370330 2.111349 4.229404 3.171239 3.030771
15 H 2.504589 3.376392 2.784697 2.526840 3.835816
16 H 2.360797 2.802860 2.526840 3.054921 2.742674
11 12 13 14 15
11 H 0.000000
12 C 2.100865 0.000000
13 C 3.376392 1.392578 0.000000
14 H 2.366025 1.074735 2.111349 0.000000
15 H 4.193742 2.100865 1.077096 2.366025 0.000000
16 H 3.835816 2.131901 1.076671 3.030771 1.792043
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.813705 1.260167 0.000000
2 6 0 0.813705 0.590249 -1.220853
3 1 0 0.468057 2.277803 0.000000
4 1 0 1.512235 -0.215127 -1.371337
5 1 0 0.696173 1.205810 -2.096871
6 6 0 0.813705 0.590249 1.220853
7 6 0 -0.813705 -0.590249 -1.220853
8 1 0 0.696173 1.205810 2.096871
9 1 0 1.512235 -0.215127 1.371337
10 1 0 -1.512235 0.215127 -1.371337
11 1 0 -0.696173 -1.205810 -2.096871
12 6 0 -0.813705 -1.260167 0.000000
13 6 0 -0.813705 -0.590249 1.220853
14 1 0 -0.468057 -2.277803 0.000000
15 1 0 -0.696173 -1.205810 2.096871
16 1 0 -1.512235 0.215127 1.371337
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5973049 3.8688376 2.3572055
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 229.5639472706 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.610019540 A.U. after 12 cycles
Convg = 0.2314D-08 -V/T = 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.014105361 0.008873824 0.009664350
2 6 -0.007266298 -0.013829026 -0.002019490
3 1 0.003222271 0.003315377 0.002198748
4 1 0.003312467 0.000596551 0.000942775
5 1 0.001611501 -0.000893615 0.003734569
6 6 -0.004561113 -0.013856450 -0.005942595
7 6 0.004561113 0.013856450 0.005942595
8 1 0.004057580 -0.000918412 0.000187224
9 1 0.002062679 0.000609220 0.002755239
10 1 -0.002062679 -0.000609220 -0.002755239
11 1 -0.004057580 0.000918412 -0.000187224
12 6 -0.014105361 -0.008873824 -0.009664350
13 6 0.007266298 0.013829026 0.002019490
14 1 -0.003222271 -0.003315377 -0.002198748
15 1 -0.001611501 0.000893615 -0.003734569
16 1 -0.003312467 -0.000596551 -0.000942775
-------------------------------------------------------------------
Cartesian Forces: Max 0.014105361 RMS 0.006300373
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.014063232 RMS 0.005259020
Search for a saddle point.
Step number 13 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 12 13
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00457 0.00729 0.01378 0.01561 0.01615
Eigenvalues --- 0.01894 0.01896 0.02075 0.02229 0.02343
Eigenvalues --- 0.02766 0.03597 0.03862 0.05493 0.06377
Eigenvalues --- 0.08317 0.09021 0.09076 0.10415 0.11405
Eigenvalues --- 0.11859 0.12145 0.14374 0.14970 0.15004
Eigenvalues --- 0.16731 0.18607 0.28897 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34476
Eigenvalues --- 0.34586 0.34598 0.34645 0.37568 0.39079
Eigenvalues --- 0.39079 0.491951000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D29 D21 D25
1 0.25579 0.25579 0.22661 0.22661 0.22661
D17 D27 D14 D23 D19
1 0.22661 0.22534 0.22534 0.22534 0.22534
QST in optimization variable space.
Eigenvectors 1 and 3 swapped, overlap= 0.9410
Tangent TS vect // Eig F Eigenval
1 R1 0.02953 -0.00637 0.00000 0.01378
2 R2 0.00000 0.00000 0.00000 0.00729
3 R3 -0.02953 0.00637 0.00000 0.00457
4 R4 0.00132 0.00000 0.00957 0.01561
5 R5 0.00179 0.00000 0.00000 0.01615
6 R6 -0.66232 0.61014 0.00000 0.01894
7 R7 0.66232 -0.61014 0.00000 0.01896
8 R8 -0.00179 0.00000 0.00586 0.02075
9 R9 -0.00132 0.00000 0.00000 0.02229
10 R10 -0.00132 0.00000 -0.00454 0.02343
11 R11 -0.00179 0.00000 0.00000 0.02766
12 R12 -0.02953 0.00637 0.00000 0.03597
13 R13 0.02953 -0.00637 0.00000 0.03862
14 R14 0.00000 0.00000 -0.00154 0.05493
15 R15 0.00179 0.00000 0.00000 0.06377
16 R16 0.00132 0.00000 0.00000 0.08317
17 A1 0.01433 0.00016 -0.00875 0.09021
18 A2 0.00000 0.00000 0.00000 0.09076
19 A3 -0.01433 -0.00016 0.00000 0.10415
20 A4 -0.01958 -0.00740 0.00000 0.11405
21 A5 -0.00493 -0.02975 -0.01157 0.11859
22 A6 0.07658 -0.07404 0.00000 0.12145
23 A7 -0.01710 0.01954 0.02589 0.14374
24 A8 0.00182 0.02121 0.00000 0.14970
25 A9 -0.00552 0.02433 0.00000 0.15004
26 A10 -0.07658 0.07404 0.00000 0.16731
27 A11 0.00493 0.02975 0.00000 0.18607
28 A12 0.01958 0.00740 0.00767 0.28897
29 A13 0.00552 -0.02433 0.00000 0.34436
30 A14 -0.00182 -0.02121 0.00000 0.34436
31 A15 0.01710 -0.01954 0.00000 0.34436
32 A16 -0.00182 -0.02121 0.00000 0.34441
33 A17 0.00552 -0.02433 0.00000 0.34441
34 A18 -0.07658 0.07404 0.00000 0.34441
35 A19 0.01710 -0.01954 -0.00154 0.34476
36 A20 0.01958 0.00740 -0.00256 0.34586
37 A21 0.00493 0.02975 0.00000 0.34598
38 A22 0.00000 0.00000 0.00236 0.34645
39 A23 -0.01433 -0.00016 0.00000 0.37568
40 A24 0.01433 0.00016 0.00000 0.39079
41 A25 0.07658 -0.07404 0.00000 0.39079
42 A26 -0.00552 0.02433 0.03648 0.49195
43 A27 0.00182 0.02121 0.000001000.00000
44 A28 -0.00493 -0.02975 0.000001000.00000
45 A29 -0.01958 -0.00740 0.000001000.00000
46 A30 -0.01710 0.01954 0.000001000.00000
47 D1 -0.00950 -0.03093 0.000001000.00000
48 D2 0.05518 -0.01388 0.000001000.00000
49 D3 0.05213 -0.04390 0.000001000.00000
50 D4 -0.01234 -0.03096 0.000001000.00000
51 D5 0.05234 -0.01391 0.000001000.00000
52 D6 0.04929 -0.04393 0.000001000.00000
53 D7 0.04929 -0.04393 0.000001000.00000
54 D8 0.05234 -0.01391 0.000001000.00000
55 D9 -0.01234 -0.03096 0.000001000.00000
56 D10 0.05213 -0.04390 0.000001000.00000
57 D11 0.05518 -0.01388 0.000001000.00000
58 D12 -0.00950 -0.03093 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08780 -0.15163 0.000001000.00000
61 D15 0.03274 0.01175 0.000001000.00000
62 D16 -0.03274 -0.01175 0.000001000.00000
63 D17 0.05506 -0.16338 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08780 0.15163 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05506 0.16338 0.000001000.00000
68 D22 0.03274 0.01175 0.000001000.00000
69 D23 0.08780 -0.15163 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05506 0.16338 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08780 0.15163 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05506 -0.16338 0.000001000.00000
76 D30 -0.03274 -0.01175 0.000001000.00000
77 D31 -0.04929 0.04393 0.000001000.00000
78 D32 -0.05213 0.04390 0.000001000.00000
79 D33 0.01234 0.03096 0.000001000.00000
80 D34 0.00950 0.03093 0.000001000.00000
81 D35 -0.05234 0.01391 0.000001000.00000
82 D36 -0.05518 0.01388 0.000001000.00000
83 D37 -0.04929 0.04393 0.000001000.00000
84 D38 -0.05234 0.01391 0.000001000.00000
85 D39 0.01234 0.03096 0.000001000.00000
86 D40 -0.05213 0.04390 0.000001000.00000
87 D41 -0.05518 0.01388 0.000001000.00000
88 D42 0.00950 0.03093 0.000001000.00000
RFO step: Lambda0=1.377984512D-02 Lambda=-1.36015364D-02.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.07070769 RMS(Int)= 0.00256603
Iteration 2 RMS(Cart)= 0.00297911 RMS(Int)= 0.00081942
Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00081940
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081940
ClnCor: largest displacement from symmetrization is 4.79D-05 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63159 0.01113 0.00000 0.00270 0.00131 2.63290
R2 2.03095 0.00169 0.00000 0.00276 0.00276 2.03372
R3 2.63159 0.01113 0.00000 0.00270 0.00131 2.63290
R4 2.03461 -0.00081 0.00000 -0.00275 -0.00275 2.03186
R5 2.03542 0.00032 0.00000 -0.00078 -0.00078 2.03464
R6 5.97703 -0.01406 0.00000 -0.05770 -0.05645 5.92058
R7 5.97703 -0.01406 0.00000 -0.05778 -0.05645 5.92058
R8 2.03542 0.00032 0.00000 -0.00078 -0.00078 2.03464
R9 2.03461 -0.00081 0.00000 -0.00275 -0.00275 2.03186
R10 2.03461 -0.00081 0.00000 -0.00275 -0.00275 2.03186
R11 2.03542 0.00032 0.00000 -0.00078 -0.00078 2.03464
R12 2.63159 0.01113 0.00000 0.00270 0.00131 2.63290
R13 2.63159 0.01113 0.00000 0.00270 0.00131 2.63290
R14 2.03095 0.00169 0.00000 0.00276 0.00276 2.03372
R15 2.03542 0.00032 0.00000 -0.00078 -0.00078 2.03464
R16 2.03461 -0.00081 0.00000 -0.00275 -0.00275 2.03186
A1 2.04374 0.00174 0.00000 0.01625 0.01732 2.06105
A2 2.13786 -0.00232 0.00000 -0.02637 -0.02881 2.10904
A3 2.04374 0.00174 0.00000 0.01625 0.01732 2.06105
A4 2.07417 -0.00037 0.00000 0.00094 0.00001 2.07417
A5 2.02427 0.00740 0.00000 0.03482 0.03500 2.05928
A6 1.05038 -0.01075 0.00000 -0.03520 -0.03637 1.01401
A7 1.96559 -0.00153 0.00000 0.01229 0.01090 1.97649
A8 1.73405 0.00483 0.00000 -0.01027 -0.01016 1.72390
A9 2.47353 -0.00314 0.00000 -0.01907 -0.01831 2.45521
A10 1.05038 -0.01075 0.00000 -0.03519 -0.03637 1.01401
A11 2.02427 0.00740 0.00000 0.03482 0.03500 2.05928
A12 2.07417 -0.00037 0.00000 0.00094 0.00001 2.07417
A13 2.47353 -0.00314 0.00000 -0.01908 -0.01831 2.45521
A14 1.73405 0.00483 0.00000 -0.01027 -0.01016 1.72390
A15 1.96559 -0.00153 0.00000 0.01229 0.01090 1.97649
A16 1.73405 0.00483 0.00000 -0.01027 -0.01016 1.72390
A17 2.47353 -0.00314 0.00000 -0.01908 -0.01831 2.45521
A18 1.05038 -0.01075 0.00000 -0.03519 -0.03637 1.01401
A19 1.96559 -0.00153 0.00000 0.01229 0.01090 1.97649
A20 2.07417 -0.00037 0.00000 0.00094 0.00001 2.07417
A21 2.02427 0.00740 0.00000 0.03482 0.03500 2.05928
A22 2.13786 -0.00232 0.00000 -0.02637 -0.02881 2.10904
A23 2.04374 0.00174 0.00000 0.01625 0.01732 2.06105
A24 2.04374 0.00174 0.00000 0.01625 0.01732 2.06105
A25 1.05038 -0.01075 0.00000 -0.03520 -0.03637 1.01401
A26 2.47353 -0.00314 0.00000 -0.01907 -0.01831 2.45521
A27 1.73405 0.00483 0.00000 -0.01027 -0.01016 1.72390
A28 2.02427 0.00740 0.00000 0.03482 0.03500 2.05928
A29 2.07417 -0.00037 0.00000 0.00094 0.00001 2.07417
A30 1.96559 -0.00153 0.00000 0.01229 0.01090 1.97649
D1 2.67717 0.00397 0.00000 0.10265 0.10339 2.78056
D2 0.24794 -0.00317 0.00000 0.03033 0.02972 0.27766
D3 -2.13714 0.00392 0.00000 0.06711 0.06714 -2.06999
D4 -0.83405 0.00792 0.00000 0.12543 0.12562 -0.70842
D5 3.01990 0.00078 0.00000 0.05310 0.05195 3.07186
D6 0.63483 0.00787 0.00000 0.08989 0.08938 0.72421
D7 -0.63483 -0.00787 0.00000 -0.08989 -0.08938 -0.72421
D8 -3.01990 -0.00078 0.00000 -0.05310 -0.05195 -3.07186
D9 0.83405 -0.00792 0.00000 -0.12543 -0.12562 0.70842
D10 2.13714 -0.00392 0.00000 -0.06712 -0.06714 2.06999
D11 -0.24794 0.00317 0.00000 -0.03033 -0.02972 -0.27766
D12 -2.67717 -0.00397 0.00000 -0.10266 -0.10339 -2.78056
D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.48183 0.00074 0.00000 0.02430 0.02372 -1.45811
D15 1.08256 0.00187 0.00000 -0.01100 -0.01114 1.07142
D16 -1.08256 -0.00187 0.00000 0.01100 0.01114 -1.07142
D17 0.57720 -0.00113 0.00000 0.03530 0.03486 0.61206
D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.48183 -0.00074 0.00000 -0.02430 -0.02372 1.45811
D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D21 -0.57720 0.00113 0.00000 -0.03530 -0.03486 -0.61206
D22 -1.08256 -0.00187 0.00000 0.01100 0.01114 -1.07142
D23 1.48183 -0.00074 0.00000 -0.02432 -0.02372 1.45811
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.57720 -0.00113 0.00000 0.03533 0.03486 0.61206
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.48183 0.00074 0.00000 0.02432 0.02372 -1.45811
D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D29 -0.57720 0.00113 0.00000 -0.03533 -0.03486 -0.61206
D30 1.08256 0.00187 0.00000 -0.01101 -0.01114 1.07142
D31 0.63483 0.00787 0.00000 0.08989 0.08938 0.72421
D32 -2.13714 0.00392 0.00000 0.06712 0.06714 -2.06999
D33 -0.83405 0.00792 0.00000 0.12543 0.12562 -0.70842
D34 2.67717 0.00397 0.00000 0.10266 0.10339 2.78056
D35 3.01990 0.00078 0.00000 0.05310 0.05195 3.07186
D36 0.24794 -0.00317 0.00000 0.03033 0.02972 0.27766
D37 -0.63483 -0.00787 0.00000 -0.08989 -0.08938 -0.72421
D38 -3.01990 -0.00078 0.00000 -0.05310 -0.05195 -3.07186
D39 0.83405 -0.00792 0.00000 -0.12543 -0.12562 0.70842
D40 2.13714 -0.00392 0.00000 -0.06711 -0.06714 2.06999
D41 -0.24794 0.00317 0.00000 -0.03033 -0.02972 -0.27766
D42 -2.67717 -0.00397 0.00000 -0.10265 -0.10339 -2.78056
Item Value Threshold Converged?
Maximum Force 0.014063 0.000450 NO
RMS Force 0.005259 0.000300 NO
Maximum Displacement 0.230279 0.001800 NO
RMS Displacement 0.071299 0.001200 NO
Predicted change in Energy=-8.153829D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.125594 0.462558 -0.779389
2 6 0 -1.500616 -0.102245 0.437804
3 1 0 -1.370647 1.495564 -0.955587
4 1 0 -1.577428 -1.172186 0.511361
5 1 0 -2.232076 0.418153 1.032276
6 6 0 -0.124960 -0.116191 -1.557196
7 6 0 0.124960 0.116191 1.557196
8 1 0 0.174022 0.393761 -2.457088
9 1 0 -0.090508 -1.187260 -1.644996
10 1 0 0.090508 1.187260 1.644996
11 1 0 -0.174022 -0.393761 2.457088
12 6 0 1.125594 -0.462558 0.779389
13 6 0 1.500616 0.102245 -0.437804
14 1 0 1.370647 -1.495564 0.955587
15 1 0 2.232076 -0.418153 -1.032276
16 1 0 1.577428 1.172186 -0.511361
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393271 0.000000
3 H 1.076196 2.124012 0.000000
4 H 2.131332 1.075213 3.051489 0.000000
5 H 2.123301 1.076683 2.419602 1.796968 0.000000
6 C 1.393271 2.423355 2.124012 2.739292 3.380951
7 C 2.672730 1.985762 3.233201 2.377354 2.433586
8 H 2.123301 3.380951 2.419602 3.785691 4.238580
9 H 2.131332 2.739292 3.051489 2.619358 3.785691
10 H 2.807444 2.377354 2.998843 3.103888 2.522171
11 H 3.480453 2.433586 4.080173 2.522171 2.631517
12 C 2.890239 2.672730 3.616021 2.807444 3.480453
13 C 2.672730 3.133034 3.233201 3.464022 4.024168
14 H 3.616021 3.233201 4.484878 2.998843 4.080173
15 H 3.480453 4.024168 4.080173 4.178960 4.989032
16 H 2.807444 3.464022 2.998843 4.061423 4.178960
6 7 8 9 10
6 C 0.000000
7 C 3.133034 0.000000
8 H 1.076683 4.024168 0.000000
9 H 1.075213 3.464022 1.796968 0.000000
10 H 3.464022 1.075213 4.178960 4.061423 0.000000
11 H 4.024168 1.076683 4.989032 4.178960 1.796968
12 C 2.672730 1.393271 3.480453 2.807444 2.131332
13 C 1.985762 2.423355 2.433586 2.377354 2.739292
14 H 3.233201 2.124012 4.080173 2.998843 3.051489
15 H 2.433586 3.380951 2.631517 2.522171 3.785691
16 H 2.377354 2.739292 2.522171 3.103888 2.619358
11 12 13 14 15
11 H 0.000000
12 C 2.123301 0.000000
13 C 3.380951 1.393271 0.000000
14 H 2.419602 1.076196 2.124012 0.000000
15 H 4.238580 2.123301 1.076683 2.419602 0.000000
16 H 3.785691 2.131332 1.075213 3.051489 1.796968
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.254384 1.422554 0.000000
2 6 0 0.254384 0.959740 -1.211678
3 1 0 -1.231223 1.874199 0.000000
4 1 0 1.316251 0.822200 -1.309679
5 1 0 -0.215840 1.297934 -2.119290
6 6 0 0.254384 0.959740 1.211678
7 6 0 -0.254384 -0.959740 -1.211678
8 1 0 -0.215840 1.297934 2.119290
9 1 0 1.316251 0.822200 1.309679
10 1 0 -1.316251 -0.822200 -1.309679
11 1 0 0.215840 -1.297934 -2.119290
12 6 0 0.254384 -1.422554 0.000000
13 6 0 -0.254384 -0.959740 1.211678
14 1 0 1.231223 -1.874199 0.000000
15 1 0 0.215840 -1.297934 2.119290
16 1 0 -1.316251 -0.822200 1.309679
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5797035 4.0669708 2.4664943
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7890212202 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (BG)
(AU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BG)
(AU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU)
(AU) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.618401745 A.U. after 12 cycles
Convg = 0.3210D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001715450 0.000876442 0.001176766
2 6 -0.003036212 -0.001021275 -0.002819369
3 1 0.002250141 0.000554411 0.001547714
4 1 0.002129706 0.000199597 0.000709296
5 1 -0.000375516 -0.000481569 0.000171051
6 6 -0.003721199 -0.001014331 -0.001825988
7 6 0.003721199 0.001014331 0.001825988
8 1 0.000023226 -0.000485611 -0.000407212
9 1 0.001421380 0.000206777 0.001736522
10 1 -0.001421380 -0.000206777 -0.001736522
11 1 -0.000023226 0.000485611 0.000407212
12 6 -0.001715450 -0.000876442 -0.001176766
13 6 0.003036212 0.001021275 0.002819369
14 1 -0.002250141 -0.000554411 -0.001547714
15 1 0.000375516 0.000481569 -0.000171051
16 1 -0.002129706 -0.000199597 -0.000709296
-------------------------------------------------------------------
Cartesian Forces: Max 0.003721199 RMS 0.001584351
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001958206 RMS 0.000689421
Search for a saddle point.
Step number 14 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00460 0.00770 0.01369 0.01607 0.01617
Eigenvalues --- 0.01940 0.01947 0.02165 0.02260 0.02546
Eigenvalues --- 0.02684 0.03433 0.03646 0.04540 0.06165
Eigenvalues --- 0.08421 0.08657 0.08961 0.10759 0.11690
Eigenvalues --- 0.11860 0.12384 0.15019 0.15031 0.15040
Eigenvalues --- 0.15773 0.18221 0.28702 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34475
Eigenvalues --- 0.34584 0.34598 0.34650 0.37367 0.39079
Eigenvalues --- 0.39079 0.492251000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D29 D21 D25
1 0.25367 0.25367 0.22599 0.22599 0.22599
D17 D23 D19 D27 D14
1 0.22599 0.22467 0.22467 0.22467 0.22467
QST in optimization variable space.
Eigenvectors 1 and 3 swapped, overlap= 0.9619
Tangent TS vect // Eig F Eigenval
1 R1 0.02943 -0.00637 0.00000 0.01369
2 R2 0.00000 0.00000 0.00000 0.00770
3 R3 -0.02943 0.00637 0.00000 0.00460
4 R4 0.00131 0.00000 0.00000 0.01607
5 R5 0.00178 0.00000 0.00551 0.01617
6 R6 -0.65994 0.62691 0.00000 0.01940
7 R7 0.65994 -0.62691 0.00000 0.01947
8 R8 -0.00178 0.00000 0.00000 0.02165
9 R9 -0.00131 0.00000 -0.00021 0.02260
10 R10 -0.00131 0.00000 0.00112 0.02546
11 R11 -0.00178 0.00000 0.00000 0.02684
12 R12 -0.02943 0.00637 0.00000 0.03433
13 R13 0.02943 -0.00637 0.00000 0.03646
14 R14 0.00000 0.00000 0.00068 0.04540
15 R15 0.00178 0.00000 0.00000 0.06165
16 R16 0.00131 0.00000 0.00000 0.08421
17 A1 0.01123 0.00022 -0.00154 0.08657
18 A2 0.00000 0.00000 0.00000 0.08961
19 A3 -0.01123 -0.00022 0.00000 0.10759
20 A4 -0.01647 -0.00379 0.00000 0.11690
21 A5 -0.00182 -0.02269 0.00115 0.11860
22 A6 0.07349 -0.07329 0.00000 0.12384
23 A7 -0.01712 0.01905 0.00000 0.15019
24 A8 0.00626 0.01884 0.00215 0.15031
25 A9 -0.01153 0.02228 0.00000 0.15040
26 A10 -0.07349 0.07329 0.00000 0.15773
27 A11 0.00182 0.02269 0.00000 0.18221
28 A12 0.01647 0.00379 0.00084 0.28702
29 A13 0.01153 -0.02228 0.00000 0.34436
30 A14 -0.00626 -0.01884 0.00000 0.34436
31 A15 0.01712 -0.01905 0.00000 0.34436
32 A16 -0.00626 -0.01884 0.00000 0.34441
33 A17 0.01153 -0.02228 0.00000 0.34441
34 A18 -0.07349 0.07329 0.00000 0.34441
35 A19 0.01712 -0.01905 0.00019 0.34475
36 A20 0.01647 0.00379 -0.00044 0.34584
37 A21 0.00182 0.02269 0.00000 0.34598
38 A22 0.00000 0.00000 -0.00041 0.34650
39 A23 -0.01123 -0.00022 0.00000 0.37367
40 A24 0.01123 0.00022 0.00000 0.39079
41 A25 0.07349 -0.07329 0.00000 0.39079
42 A26 -0.01153 0.02228 0.00053 0.49225
43 A27 0.00626 0.01884 0.000001000.00000
44 A28 -0.00182 -0.02269 0.000001000.00000
45 A29 -0.01647 -0.00379 0.000001000.00000
46 A30 -0.01712 0.01905 0.000001000.00000
47 D1 -0.00692 -0.03412 0.000001000.00000
48 D2 0.05707 -0.02867 0.000001000.00000
49 D3 0.06030 -0.05326 0.000001000.00000
50 D4 -0.00909 -0.03416 0.000001000.00000
51 D5 0.05490 -0.02871 0.000001000.00000
52 D6 0.05813 -0.05330 0.000001000.00000
53 D7 0.05813 -0.05330 0.000001000.00000
54 D8 0.05490 -0.02871 0.000001000.00000
55 D9 -0.00909 -0.03416 0.000001000.00000
56 D10 0.06030 -0.05326 0.000001000.00000
57 D11 0.05707 -0.02867 0.000001000.00000
58 D12 -0.00692 -0.03412 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08772 -0.13324 0.000001000.00000
61 D15 0.03553 0.00428 0.000001000.00000
62 D16 -0.03553 -0.00428 0.000001000.00000
63 D17 0.05219 -0.13752 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08772 0.13324 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05219 0.13752 0.000001000.00000
68 D22 0.03553 0.00428 0.000001000.00000
69 D23 0.08772 -0.13324 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05219 0.13752 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08772 0.13324 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05219 -0.13752 0.000001000.00000
76 D30 -0.03553 -0.00428 0.000001000.00000
77 D31 -0.05813 0.05330 0.000001000.00000
78 D32 -0.06030 0.05326 0.000001000.00000
79 D33 0.00909 0.03416 0.000001000.00000
80 D34 0.00692 0.03412 0.000001000.00000
81 D35 -0.05490 0.02871 0.000001000.00000
82 D36 -0.05707 0.02867 0.000001000.00000
83 D37 -0.05813 0.05330 0.000001000.00000
84 D38 -0.05490 0.02871 0.000001000.00000
85 D39 0.00909 0.03416 0.000001000.00000
86 D40 -0.06030 0.05326 0.000001000.00000
87 D41 -0.05707 0.02867 0.000001000.00000
88 D42 0.00692 0.03412 0.000001000.00000
RFO step: Lambda0=1.369157243D-02 Lambda=-1.81917235D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.03102186 RMS(Int)= 0.00063397
Iteration 2 RMS(Cart)= 0.00083490 RMS(Int)= 0.00016552
Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016552
ClnCor: largest displacement from symmetrization is 2.13D-05 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63290 -0.00029 0.00000 -0.00771 -0.00792 2.62498
R2 2.03372 -0.00023 0.00000 -0.00219 -0.00219 2.03153
R3 2.63290 -0.00029 0.00000 -0.00771 -0.00792 2.62498
R4 2.03186 -0.00030 0.00000 -0.00260 -0.00260 2.02926
R5 2.03464 0.00012 0.00000 -0.00044 -0.00044 2.03419
R6 5.92058 -0.00086 0.00000 0.01738 0.01757 5.93815
R7 5.92058 -0.00086 0.00000 0.01734 0.01757 5.93815
R8 2.03464 0.00012 0.00000 -0.00044 -0.00044 2.03419
R9 2.03186 -0.00030 0.00000 -0.00260 -0.00260 2.02926
R10 2.03186 -0.00030 0.00000 -0.00260 -0.00260 2.02926
R11 2.03464 0.00012 0.00000 -0.00044 -0.00044 2.03419
R12 2.63290 -0.00029 0.00000 -0.00771 -0.00792 2.62498
R13 2.63290 -0.00029 0.00000 -0.00771 -0.00792 2.62498
R14 2.03372 -0.00023 0.00000 -0.00219 -0.00219 2.03153
R15 2.03464 0.00012 0.00000 -0.00044 -0.00044 2.03419
R16 2.03186 -0.00030 0.00000 -0.00260 -0.00260 2.02926
A1 2.06105 0.00019 0.00000 0.00644 0.00658 2.06763
A2 2.10904 -0.00024 0.00000 -0.00844 -0.00883 2.10022
A3 2.06105 0.00019 0.00000 0.00644 0.00658 2.06763
A4 2.07417 0.00002 0.00000 -0.00335 -0.00382 2.07035
A5 2.05928 0.00040 0.00000 0.01448 0.01450 2.07378
A6 1.01401 -0.00054 0.00000 -0.00785 -0.00809 1.00592
A7 1.97649 0.00020 0.00000 0.00979 0.00961 1.98611
A8 1.72390 -0.00024 0.00000 -0.03423 -0.03411 1.68978
A9 2.45521 -0.00016 0.00000 0.01430 0.01429 2.46950
A10 1.01401 -0.00054 0.00000 -0.00785 -0.00809 1.00592
A11 2.05928 0.00040 0.00000 0.01448 0.01450 2.07378
A12 2.07417 0.00002 0.00000 -0.00335 -0.00382 2.07035
A13 2.45521 -0.00016 0.00000 0.01429 0.01429 2.46950
A14 1.72390 -0.00024 0.00000 -0.03423 -0.03411 1.68978
A15 1.97649 0.00020 0.00000 0.00979 0.00961 1.98611
A16 1.72390 -0.00024 0.00000 -0.03423 -0.03411 1.68978
A17 2.45521 -0.00016 0.00000 0.01429 0.01429 2.46950
A18 1.01401 -0.00054 0.00000 -0.00785 -0.00809 1.00592
A19 1.97649 0.00020 0.00000 0.00979 0.00961 1.98611
A20 2.07417 0.00002 0.00000 -0.00335 -0.00382 2.07035
A21 2.05928 0.00040 0.00000 0.01448 0.01450 2.07378
A22 2.10904 -0.00024 0.00000 -0.00844 -0.00883 2.10022
A23 2.06105 0.00019 0.00000 0.00644 0.00658 2.06763
A24 2.06105 0.00019 0.00000 0.00644 0.00658 2.06763
A25 1.01401 -0.00054 0.00000 -0.00785 -0.00809 1.00592
A26 2.45521 -0.00016 0.00000 0.01430 0.01429 2.46950
A27 1.72390 -0.00024 0.00000 -0.03423 -0.03411 1.68978
A28 2.05928 0.00040 0.00000 0.01448 0.01450 2.07378
A29 2.07417 0.00002 0.00000 -0.00335 -0.00382 2.07035
A30 1.97649 0.00020 0.00000 0.00979 0.00961 1.98611
D1 2.78056 0.00144 0.00000 0.07570 0.07575 2.85631
D2 0.27766 0.00035 0.00000 0.03791 0.03789 0.31555
D3 -2.06999 0.00076 0.00000 0.02709 0.02707 -2.04292
D4 -0.70842 0.00196 0.00000 0.09140 0.09137 -0.61705
D5 3.07186 0.00087 0.00000 0.05361 0.05351 3.12537
D6 0.72421 0.00128 0.00000 0.04279 0.04269 0.76690
D7 -0.72421 -0.00128 0.00000 -0.04279 -0.04269 -0.76690
D8 -3.07186 -0.00087 0.00000 -0.05361 -0.05351 -3.12537
D9 0.70842 -0.00196 0.00000 -0.09140 -0.09137 0.61705
D10 2.06999 -0.00076 0.00000 -0.02709 -0.02707 2.04292
D11 -0.27766 -0.00035 0.00000 -0.03791 -0.03789 -0.31555
D12 -2.78056 -0.00144 0.00000 -0.07570 -0.07575 -2.85631
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.45811 0.00011 0.00000 0.00785 0.00768 -1.45044
D15 1.07142 -0.00026 0.00000 -0.01869 -0.01893 1.05249
D16 -1.07142 0.00026 0.00000 0.01869 0.01893 -1.05249
D17 0.61206 0.00037 0.00000 0.02654 0.02660 0.63867
D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.45811 -0.00011 0.00000 -0.00785 -0.00768 1.45044
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.61206 -0.00037 0.00000 -0.02654 -0.02660 -0.63867
D22 -1.07142 0.00026 0.00000 0.01869 0.01893 -1.05249
D23 1.45811 -0.00011 0.00000 -0.00786 -0.00768 1.45044
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.61206 0.00037 0.00000 0.02655 0.02660 0.63867
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.45811 0.00011 0.00000 0.00786 0.00768 -1.45044
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.61206 -0.00037 0.00000 -0.02655 -0.02660 -0.63867
D30 1.07142 -0.00026 0.00000 -0.01869 -0.01893 1.05249
D31 0.72421 0.00128 0.00000 0.04279 0.04269 0.76690
D32 -2.06999 0.00076 0.00000 0.02709 0.02707 -2.04292
D33 -0.70842 0.00196 0.00000 0.09140 0.09137 -0.61705
D34 2.78056 0.00144 0.00000 0.07570 0.07575 2.85631
D35 3.07186 0.00087 0.00000 0.05361 0.05351 3.12537
D36 0.27766 0.00035 0.00000 0.03791 0.03789 0.31555
D37 -0.72421 -0.00128 0.00000 -0.04279 -0.04269 -0.76690
D38 -3.07186 -0.00087 0.00000 -0.05361 -0.05351 -3.12537
D39 0.70842 -0.00196 0.00000 -0.09140 -0.09137 0.61705
D40 2.06999 -0.00076 0.00000 -0.02709 -0.02707 2.04292
D41 -0.27766 -0.00035 0.00000 -0.03791 -0.03789 -0.31555
D42 -2.78056 -0.00144 0.00000 -0.07570 -0.07575 -2.85631
Item Value Threshold Converged?
Maximum Force 0.001958 0.000450 NO
RMS Force 0.000689 0.000300 NO
Maximum Displacement 0.087138 0.001800 NO
RMS Displacement 0.030913 0.001200 NO
Predicted change in Energy=-1.000759D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.113184 0.477459 -0.770936
2 6 0 -1.508864 -0.109892 0.424050
3 1 0 -1.324536 1.520348 -0.923964
4 1 0 -1.547081 -1.181447 0.482670
5 1 0 -2.253466 0.384718 1.023776
6 6 0 -0.140796 -0.123761 -1.559944
7 6 0 0.140796 0.123761 1.559944
8 1 0 0.158254 0.360269 -2.473741
9 1 0 -0.106595 -1.196050 -1.606346
10 1 0 0.106595 1.196050 1.606346
11 1 0 -0.158254 -0.360269 2.473741
12 6 0 1.113184 -0.477459 0.770936
13 6 0 1.508864 0.109892 -0.424050
14 1 0 1.324536 -1.520348 0.923964
15 1 0 2.253466 -0.384718 -1.023776
16 1 0 1.547081 1.181447 -0.482670
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389077 0.000000
3 H 1.075037 2.123394 0.000000
4 H 2.124091 1.073838 3.054152 0.000000
5 H 2.128340 1.076448 2.438495 1.801290 0.000000
6 C 1.389077 2.409986 2.123394 2.696035 3.376022
7 C 2.670312 2.016488 3.204287 2.390191 2.467401
8 H 2.128340 3.376022 2.438495 3.745053 4.248484
9 H 2.124091 2.696035 3.054152 2.537558 3.745053
10 H 2.766894 2.390191 2.925026 3.106410 2.562721
11 H 3.484481 2.467401 4.054791 2.562721 2.654679
12 C 2.871576 2.670312 3.578602 2.766894 3.484481
13 C 2.670312 3.142333 3.204287 3.439258 4.040650
14 H 3.578602 3.204287 4.436017 2.925026 4.054791
15 H 3.484481 4.040650 4.054791 4.165130 5.009684
16 H 2.766894 3.439258 2.925026 4.011108 4.165130
6 7 8 9 10
6 C 0.000000
7 C 3.142333 0.000000
8 H 1.076448 4.040650 0.000000
9 H 1.073838 3.439258 1.801290 0.000000
10 H 3.439258 1.073838 4.165130 4.011108 0.000000
11 H 4.040650 1.076448 5.009684 4.165130 1.801290
12 C 2.670312 1.389077 3.484481 2.766894 2.124091
13 C 2.016488 2.409986 2.467401 2.390191 2.696035
14 H 3.204287 2.123394 4.054791 2.925026 3.054152
15 H 2.467401 3.376022 2.654679 2.562721 3.745053
16 H 2.390191 2.696035 2.562721 3.106410 2.537558
11 12 13 14 15
11 H 0.000000
12 C 2.128340 0.000000
13 C 3.376022 1.389077 0.000000
14 H 2.438495 1.075037 2.123394 0.000000
15 H 4.248484 2.128340 1.076448 2.438495 0.000000
16 H 3.745053 2.124091 1.073838 3.054152 1.801290
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.267042 1.410736 0.000000
2 6 0 0.267042 0.972237 -1.204993
3 1 0 -1.258456 1.826431 0.000000
4 1 0 1.326361 0.808216 -1.268779
5 1 0 -0.175402 1.315699 -2.124242
6 6 0 0.267042 0.972237 1.204993
7 6 0 -0.267042 -0.972237 -1.204993
8 1 0 -0.175402 1.315699 2.124242
9 1 0 1.326361 0.808216 1.268779
10 1 0 -1.326361 -0.808216 -1.268779
11 1 0 0.175402 -1.315699 -2.124242
12 6 0 0.267042 -1.410736 0.000000
13 6 0 -0.267042 -0.972237 1.204993
14 1 0 1.258456 -1.826431 0.000000
15 1 0 0.175402 -1.315699 2.124242
16 1 0 -1.326361 -0.808216 1.268779
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5998338 4.0425709 2.4785759
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.9403618890 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619201167 A.U. after 10 cycles
Convg = 0.2272D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001810062 -0.001269713 -0.001239256
2 6 -0.000906522 0.000472138 -0.000210497
3 1 0.000472533 0.000564821 0.000321887
4 1 -0.000038983 -0.000264481 0.000405092
5 1 0.000906061 0.000002021 0.000672202
6 6 -0.000515934 0.000468179 -0.000776934
7 6 0.000515934 -0.000468179 0.000776934
8 1 0.000950400 0.000001571 0.000607900
9 1 0.000363032 -0.000268557 -0.000177917
10 1 -0.000363032 0.000268557 0.000177917
11 1 -0.000950400 -0.000001571 -0.000607900
12 6 0.001810062 0.001269713 0.001239256
13 6 0.000906522 -0.000472138 0.000210497
14 1 -0.000472533 -0.000564821 -0.000321887
15 1 -0.000906061 -0.000002021 -0.000672202
16 1 0.000038983 0.000264481 -0.000405092
-------------------------------------------------------------------
Cartesian Forces: Max 0.001810062 RMS 0.000714870
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000944891 RMS 0.000359219
Search for a saddle point.
Step number 15 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10 11
12 14 15
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00456 0.00800 0.01374 0.01562 0.01599
Eigenvalues --- 0.01927 0.01941 0.02125 0.02284 0.02625
Eigenvalues --- 0.03041 0.03359 0.03478 0.04600 0.06057
Eigenvalues --- 0.08310 0.08541 0.08783 0.11017 0.11885
Eigenvalues --- 0.11930 0.12539 0.15079 0.15091 0.15353
Eigenvalues --- 0.15472 0.18056 0.28444 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34473
Eigenvalues --- 0.34570 0.34598 0.34648 0.37282 0.39079
Eigenvalues --- 0.39079 0.491811000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D20 D26 D21 D29 D17
1 0.25527 0.25527 0.22685 0.22685 0.22685
D25 D19 D23 D14 D27
1 0.22685 0.22529 0.22529 0.22529 0.22529
QST in optimization variable space.
Eigenvectors 1 and 3 swapped, overlap= 0.9644
Tangent TS vect // Eig F Eigenval
1 R1 0.02970 -0.00620 0.00000 0.01374
2 R2 0.00000 0.00000 0.00000 0.00800
3 R3 -0.02970 0.00620 0.00000 0.00456
4 R4 0.00131 0.00000 0.00072 0.01562
5 R5 0.00178 0.00000 0.00000 0.01599
6 R6 -0.65753 0.62541 0.00000 0.01927
7 R7 0.65753 -0.62541 0.00000 0.01941
8 R8 -0.00178 0.00000 0.00000 0.02125
9 R9 -0.00131 0.00000 0.00027 0.02284
10 R10 -0.00131 0.00000 0.00000 0.02625
11 R11 -0.00178 0.00000 -0.00207 0.03041
12 R12 -0.02970 0.00620 0.00000 0.03359
13 R13 0.02970 -0.00620 0.00000 0.03478
14 R14 0.00000 0.00000 0.00156 0.04600
15 R15 0.00178 0.00000 0.00000 0.06057
16 R16 0.00131 0.00000 0.00000 0.08310
17 A1 0.00961 0.00022 -0.00002 0.08541
18 A2 0.00000 0.00000 0.00000 0.08783
19 A3 -0.00961 -0.00022 0.00000 0.11017
20 A4 -0.01392 -0.00243 0.00000 0.11885
21 A5 -0.00271 -0.02213 -0.00020 0.11930
22 A6 0.07343 -0.07331 0.00000 0.12539
23 A7 -0.01670 0.01984 0.00000 0.15079
24 A8 0.00720 0.01885 0.00000 0.15091
25 A9 -0.01400 0.02222 0.00000 0.15353
26 A10 -0.07343 0.07331 -0.00063 0.15472
27 A11 0.00271 0.02213 0.00000 0.18056
28 A12 0.01392 0.00243 0.00017 0.28444
29 A13 0.01400 -0.02222 0.00000 0.34436
30 A14 -0.00720 -0.01885 0.00000 0.34436
31 A15 0.01670 -0.01984 0.00000 0.34436
32 A16 -0.00720 -0.01885 0.00000 0.34441
33 A17 0.01400 -0.02222 0.00000 0.34441
34 A18 -0.07343 0.07331 0.00000 0.34441
35 A19 0.01670 -0.01984 -0.00064 0.34473
36 A20 0.01392 0.00243 0.00049 0.34570
37 A21 0.00271 0.02213 0.00000 0.34598
38 A22 0.00000 0.00000 0.00065 0.34648
39 A23 -0.00961 -0.00022 0.00000 0.37282
40 A24 0.00961 0.00022 0.00000 0.39079
41 A25 0.07343 -0.07331 0.00000 0.39079
42 A26 -0.01400 0.02222 0.00159 0.49181
43 A27 0.00720 0.01885 0.000001000.00000
44 A28 -0.00271 -0.02213 0.000001000.00000
45 A29 -0.01392 -0.00243 0.000001000.00000
46 A30 -0.01670 0.01984 0.000001000.00000
47 D1 -0.00615 -0.03469 0.000001000.00000
48 D2 0.05840 -0.03302 0.000001000.00000
49 D3 0.06365 -0.05668 0.000001000.00000
50 D4 -0.00794 -0.03473 0.000001000.00000
51 D5 0.05661 -0.03306 0.000001000.00000
52 D6 0.06186 -0.05672 0.000001000.00000
53 D7 0.06186 -0.05672 0.000001000.00000
54 D8 0.05661 -0.03306 0.000001000.00000
55 D9 -0.00794 -0.03473 0.000001000.00000
56 D10 0.06365 -0.05668 0.000001000.00000
57 D11 0.05840 -0.03302 0.000001000.00000
58 D12 -0.00615 -0.03469 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08960 -0.13515 0.000001000.00000
61 D15 0.03797 -0.00102 0.000001000.00000
62 D16 -0.03797 0.00102 0.000001000.00000
63 D17 0.05163 -0.13413 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08960 0.13515 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05163 0.13413 0.000001000.00000
68 D22 0.03797 -0.00102 0.000001000.00000
69 D23 0.08960 -0.13515 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05163 0.13413 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08960 0.13515 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05163 -0.13413 0.000001000.00000
76 D30 -0.03797 0.00102 0.000001000.00000
77 D31 -0.06186 0.05672 0.000001000.00000
78 D32 -0.06365 0.05668 0.000001000.00000
79 D33 0.00794 0.03473 0.000001000.00000
80 D34 0.00615 0.03469 0.000001000.00000
81 D35 -0.05661 0.03306 0.000001000.00000
82 D36 -0.05840 0.03302 0.000001000.00000
83 D37 -0.06186 0.05672 0.000001000.00000
84 D38 -0.05661 0.03306 0.000001000.00000
85 D39 0.00794 0.03473 0.000001000.00000
86 D40 -0.06365 0.05668 0.000001000.00000
87 D41 -0.05840 0.03302 0.000001000.00000
88 D42 0.00615 0.03469 0.000001000.00000
RFO step: Lambda0=1.373708411D-02 Lambda=-2.39285728D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00753131 RMS(Int)= 0.00008424
Iteration 2 RMS(Cart)= 0.00008505 RMS(Int)= 0.00004087
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004087
ClnCor: largest displacement from symmetrization is 2.22D-06 for atom 9.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62498 0.00067 0.00000 0.00057 0.00056 2.62554
R2 2.03153 0.00041 0.00000 0.00154 0.00154 2.03306
R3 2.62498 0.00067 0.00000 0.00057 0.00056 2.62554
R4 2.02926 0.00029 0.00000 0.00082 0.00082 2.03008
R5 2.03419 -0.00025 0.00000 -0.00085 -0.00085 2.03335
R6 5.93815 0.00026 0.00000 0.00731 0.00732 5.94547
R7 5.93815 0.00026 0.00000 0.00731 0.00732 5.94547
R8 2.03419 -0.00025 0.00000 -0.00085 -0.00085 2.03335
R9 2.02926 0.00029 0.00000 0.00082 0.00082 2.03008
R10 2.02926 0.00029 0.00000 0.00082 0.00082 2.03008
R11 2.03419 -0.00025 0.00000 -0.00085 -0.00085 2.03335
R12 2.62498 0.00067 0.00000 0.00057 0.00056 2.62554
R13 2.62498 0.00067 0.00000 0.00057 0.00056 2.62554
R14 2.03153 0.00041 0.00000 0.00154 0.00154 2.03306
R15 2.03419 -0.00025 0.00000 -0.00085 -0.00085 2.03335
R16 2.02926 0.00029 0.00000 0.00082 0.00082 2.03008
A1 2.06763 -0.00021 0.00000 -0.00468 -0.00475 2.06289
A2 2.10022 0.00021 0.00000 0.00264 0.00255 2.10277
A3 2.06763 -0.00021 0.00000 -0.00468 -0.00475 2.06289
A4 2.07035 0.00019 0.00000 0.00399 0.00396 2.07432
A5 2.07378 0.00020 0.00000 0.00318 0.00324 2.07701
A6 1.00592 -0.00026 0.00000 0.00206 0.00211 1.00803
A7 1.98611 -0.00003 0.00000 0.00037 0.00027 1.98638
A8 1.68978 0.00022 0.00000 0.00455 0.00449 1.69428
A9 2.46950 -0.00042 0.00000 -0.01448 -0.01452 2.45498
A10 1.00592 -0.00026 0.00000 0.00206 0.00211 1.00803
A11 2.07378 0.00020 0.00000 0.00318 0.00324 2.07701
A12 2.07035 0.00019 0.00000 0.00399 0.00396 2.07432
A13 2.46950 -0.00042 0.00000 -0.01448 -0.01452 2.45498
A14 1.68978 0.00022 0.00000 0.00455 0.00449 1.69428
A15 1.98611 -0.00003 0.00000 0.00037 0.00027 1.98638
A16 1.68978 0.00022 0.00000 0.00455 0.00449 1.69428
A17 2.46950 -0.00042 0.00000 -0.01448 -0.01452 2.45498
A18 1.00592 -0.00026 0.00000 0.00206 0.00211 1.00803
A19 1.98611 -0.00003 0.00000 0.00037 0.00027 1.98638
A20 2.07035 0.00019 0.00000 0.00399 0.00396 2.07432
A21 2.07378 0.00020 0.00000 0.00318 0.00324 2.07701
A22 2.10022 0.00021 0.00000 0.00264 0.00255 2.10277
A23 2.06763 -0.00021 0.00000 -0.00468 -0.00475 2.06289
A24 2.06763 -0.00021 0.00000 -0.00468 -0.00475 2.06289
A25 1.00592 -0.00026 0.00000 0.00206 0.00211 1.00803
A26 2.46950 -0.00042 0.00000 -0.01448 -0.01452 2.45498
A27 1.68978 0.00022 0.00000 0.00455 0.00449 1.69428
A28 2.07378 0.00020 0.00000 0.00318 0.00324 2.07701
A29 2.07035 0.00019 0.00000 0.00399 0.00396 2.07432
A30 1.98611 -0.00003 0.00000 0.00037 0.00027 1.98638
D1 2.85631 0.00041 0.00000 0.01457 0.01458 2.87089
D2 0.31555 -0.00021 0.00000 0.00109 0.00106 0.31661
D3 -2.04292 0.00040 0.00000 0.01917 0.01918 -2.02375
D4 -0.61705 -0.00032 0.00000 -0.00894 -0.00892 -0.62598
D5 3.12537 -0.00094 0.00000 -0.02242 -0.02244 3.10293
D6 0.76690 -0.00034 0.00000 -0.00434 -0.00433 0.76257
D7 -0.76690 0.00034 0.00000 0.00434 0.00433 -0.76257
D8 -3.12537 0.00094 0.00000 0.02242 0.02244 -3.10293
D9 0.61705 0.00032 0.00000 0.00894 0.00892 0.62598
D10 2.04292 -0.00040 0.00000 -0.01917 -0.01918 2.02375
D11 -0.31555 0.00021 0.00000 -0.00109 -0.00106 -0.31661
D12 -2.85631 -0.00041 0.00000 -0.01457 -0.01458 -2.87089
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.45044 0.00023 0.00000 0.01484 0.01479 -1.43564
D15 1.05249 -0.00014 0.00000 -0.00134 -0.00135 1.05114
D16 -1.05249 0.00014 0.00000 0.00134 0.00135 -1.05114
D17 0.63867 0.00037 0.00000 0.01618 0.01614 0.65480
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.45044 -0.00023 0.00000 -0.01484 -0.01479 1.43564
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.63867 -0.00037 0.00000 -0.01618 -0.01614 -0.65480
D22 -1.05249 0.00014 0.00000 0.00134 0.00135 -1.05114
D23 1.45044 -0.00023 0.00000 -0.01484 -0.01479 1.43564
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.63867 0.00037 0.00000 0.01618 0.01614 0.65480
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.45044 0.00023 0.00000 0.01484 0.01479 -1.43564
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.63867 -0.00037 0.00000 -0.01618 -0.01614 -0.65480
D30 1.05249 -0.00014 0.00000 -0.00134 -0.00135 1.05114
D31 0.76690 -0.00034 0.00000 -0.00434 -0.00433 0.76257
D32 -2.04292 0.00040 0.00000 0.01917 0.01918 -2.02375
D33 -0.61705 -0.00032 0.00000 -0.00894 -0.00892 -0.62598
D34 2.85631 0.00041 0.00000 0.01457 0.01458 2.87089
D35 3.12537 -0.00094 0.00000 -0.02242 -0.02244 3.10293
D36 0.31555 -0.00021 0.00000 0.00109 0.00106 0.31661
D37 -0.76690 0.00034 0.00000 0.00434 0.00433 -0.76257
D38 -3.12537 0.00094 0.00000 0.02242 0.02244 -3.10293
D39 0.61705 0.00032 0.00000 0.00894 0.00892 0.62598
D40 2.04292 -0.00040 0.00000 -0.01917 -0.01918 2.02375
D41 -0.31555 0.00021 0.00000 -0.00109 -0.00106 -0.31661
D42 -2.85631 -0.00041 0.00000 -0.01457 -0.01458 -2.87089
Item Value Threshold Converged?
Maximum Force 0.000945 0.000450 NO
RMS Force 0.000359 0.000300 NO
Maximum Displacement 0.022187 0.001800 NO
RMS Displacement 0.007503 0.001200 NO
Predicted change in Energy=-1.206500D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118526 0.470917 -0.774574
2 6 0 -1.510707 -0.111799 0.424174
3 1 0 -1.320123 1.517532 -0.920902
4 1 0 -1.550393 -1.183249 0.491131
5 1 0 -2.243500 0.388908 1.032517
6 6 0 -0.141349 -0.125681 -1.561692
7 6 0 0.141349 0.125681 1.561692
8 1 0 0.169995 0.364441 -2.467574
9 1 0 -0.099876 -1.197954 -1.612432
10 1 0 0.099876 1.197954 1.612432
11 1 0 -0.169995 -0.364441 2.467574
12 6 0 1.118526 -0.470917 0.774574
13 6 0 1.510707 0.111799 -0.424174
14 1 0 1.320123 -1.517532 0.920902
15 1 0 2.243500 -0.388908 -1.032517
16 1 0 1.550393 1.183249 -0.491131
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389374 0.000000
3 H 1.075851 2.121384 0.000000
4 H 2.127154 1.074274 3.056318 0.000000
5 H 2.130228 1.076000 2.437676 1.801437 0.000000
6 C 1.389374 2.412259 2.121384 2.705169 3.378426
7 C 2.676678 2.019810 3.199441 2.391942 2.456994
8 H 2.130228 3.378426 2.437676 3.756197 4.251611
9 H 2.127154 2.705169 3.056318 2.555229 3.756197
10 H 2.776847 2.391942 2.921697 3.106579 2.546030
11 H 3.479806 2.456994 4.043066 2.546030 2.631795
12 C 2.879463 2.676678 3.574294 2.776847 3.479806
13 C 2.676678 3.146208 3.199441 3.447501 4.036435
14 H 3.574294 3.199441 4.424337 2.921697 4.043066
15 H 3.479806 4.036435 4.043066 4.164866 5.000254
16 H 2.776847 3.447501 2.921697 4.022440 4.164866
6 7 8 9 10
6 C 0.000000
7 C 3.146208 0.000000
8 H 1.076000 4.036435 0.000000
9 H 1.074274 3.447501 1.801437 0.000000
10 H 3.447501 1.074274 4.164866 4.022440 0.000000
11 H 4.036435 1.076000 5.000254 4.164866 1.801437
12 C 2.676678 1.389374 3.479806 2.776847 2.127154
13 C 2.019810 2.412259 2.456994 2.391942 2.705169
14 H 3.199441 2.121384 4.043066 2.921697 3.056318
15 H 2.456994 3.378426 2.631795 2.546030 3.756197
16 H 2.391942 2.705169 2.546030 3.106579 2.555229
11 12 13 14 15
11 H 0.000000
12 C 2.130228 0.000000
13 C 3.378426 1.389374 0.000000
14 H 2.437676 1.075851 2.121384 0.000000
15 H 4.251611 2.130228 1.076000 2.437676 0.000000
16 H 3.756197 2.127154 1.074274 3.056318 1.801437
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265258 1.415085 0.000000
2 6 0 0.265258 0.974446 -1.206130
3 1 0 -1.263756 1.815657 0.000000
4 1 0 1.324645 0.811186 -1.277615
5 1 0 -0.186738 1.302580 -2.125805
6 6 0 0.265258 0.974446 1.206130
7 6 0 -0.265258 -0.974446 -1.206130
8 1 0 -0.186738 1.302580 2.125805
9 1 0 1.324645 0.811186 1.277615
10 1 0 -1.324645 -0.811186 -1.277615
11 1 0 0.186738 -1.302580 -2.125805
12 6 0 0.265258 -1.415085 0.000000
13 6 0 -0.265258 -0.974446 1.206130
14 1 0 1.263756 -1.815657 0.000000
15 1 0 0.186738 -1.302580 2.125805
16 1 0 -1.324645 -0.811186 1.277615
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5911211 4.0341803 2.4719130
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7656587051 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619322249 A.U. after 9 cycles
Convg = 0.4124D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000116178 -0.000004540 0.000080142
2 6 -0.000059582 -0.000047219 -0.000084693
3 1 -0.000011443 -0.000004927 -0.000007856
4 1 0.000004622 0.000015634 0.000025481
5 1 0.000022739 0.000012207 0.000017770
6 6 -0.000100649 -0.000046803 -0.000025137
7 6 0.000100649 0.000046803 0.000025137
8 1 0.000024773 0.000012187 0.000014821
9 1 0.000025561 0.000015421 -0.000004886
10 1 -0.000025561 -0.000015421 0.000004886
11 1 -0.000024773 -0.000012187 -0.000014821
12 6 -0.000116178 0.000004540 -0.000080142
13 6 0.000059582 0.000047219 0.000084693
14 1 0.000011443 0.000004927 0.000007856
15 1 -0.000022739 -0.000012207 -0.000017770
16 1 -0.000004622 -0.000015634 -0.000025481
-------------------------------------------------------------------
Cartesian Forces: Max 0.000116178 RMS 0.000045578
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000036822 RMS 0.000017070
Search for a saddle point.
Step number 16 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10 11
12 14 15 16
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- 0.00457 0.00800 0.01388 0.01442 0.01612
Eigenvalues --- 0.01728 0.01988 0.02003 0.02161 0.02635
Eigenvalues --- 0.03041 0.03395 0.03518 0.03842 0.06024
Eigenvalues --- 0.08292 0.08750 0.09100 0.10958 0.11841
Eigenvalues --- 0.11884 0.12516 0.14968 0.14985 0.15391
Eigenvalues --- 0.15550 0.18095 0.28554 0.34436 0.34436
Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34483
Eigenvalues --- 0.34569 0.34598 0.34646 0.37309 0.39079
Eigenvalues --- 0.39079 0.497121000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
D26 D20 D29 D21 D17
1 0.25282 0.25282 0.22625 0.22625 0.22625
D25 D23 D19 D14 D27
1 0.22625 0.22463 0.22463 0.22463 0.22463
QST in optimization variable space.
Eigenvectors 1 and 3 swapped, overlap= 0.9717
Tangent TS vect // Eig F Eigenval
1 R1 0.02952 -0.00645 0.00000 0.01388
2 R2 0.00000 0.00000 0.00000 0.00800
3 R3 -0.02952 0.00645 0.00000 0.00457
4 R4 0.00131 0.00000 -0.00002 0.01442
5 R5 0.00178 0.00000 0.00000 0.01612
6 R6 -0.65788 0.63280 0.00007 0.01728
7 R7 0.65788 -0.63280 0.00000 0.01988
8 R8 -0.00178 0.00000 0.00000 0.02003
9 R9 -0.00131 0.00000 0.00000 0.02161
10 R10 -0.00131 0.00000 0.00000 0.02635
11 R11 -0.00178 0.00000 -0.00002 0.03041
12 R12 -0.02952 0.00645 0.00000 0.03395
13 R13 0.02952 -0.00645 0.00000 0.03518
14 R14 0.00000 0.00000 -0.00007 0.03842
15 R15 0.00178 0.00000 0.00000 0.06024
16 R16 0.00131 0.00000 0.00000 0.08292
17 A1 0.01052 0.00021 0.00000 0.08750
18 A2 0.00000 0.00000 -0.00003 0.09100
19 A3 -0.01052 -0.00021 0.00000 0.10958
20 A4 -0.01411 -0.00117 0.00000 0.11841
21 A5 -0.00142 -0.01929 -0.00001 0.11884
22 A6 0.07368 -0.07433 0.00000 0.12516
23 A7 -0.01689 0.01974 0.00000 0.14968
24 A8 0.00680 0.01802 0.00000 0.14985
25 A9 -0.01436 0.02102 0.00000 0.15391
26 A10 -0.07368 0.07433 0.00007 0.15550
27 A11 0.00142 0.01929 0.00000 0.18095
28 A12 0.01411 0.00117 0.00010 0.28554
29 A13 0.01436 -0.02102 0.00000 0.34436
30 A14 -0.00680 -0.01802 0.00000 0.34436
31 A15 0.01689 -0.01974 0.00000 0.34436
32 A16 -0.00680 -0.01802 0.00000 0.34441
33 A17 0.01436 -0.02102 0.00000 0.34441
34 A18 -0.07368 0.07433 0.00000 0.34441
35 A19 0.01689 -0.01974 0.00000 0.34483
36 A20 0.01411 0.00117 -0.00002 0.34569
37 A21 0.00142 0.01929 0.00000 0.34598
38 A22 0.00000 0.00000 0.00000 0.34646
39 A23 -0.01052 -0.00021 0.00000 0.37309
40 A24 0.01052 0.00021 0.00000 0.39079
41 A25 0.07368 -0.07433 0.00000 0.39079
42 A26 -0.01436 0.02102 0.00001 0.49712
43 A27 0.00680 0.01802 0.000001000.00000
44 A28 -0.00142 -0.01929 0.000001000.00000
45 A29 -0.01411 -0.00117 0.000001000.00000
46 A30 -0.01689 0.01974 0.000001000.00000
47 D1 -0.00618 -0.03198 0.000001000.00000
48 D2 0.05860 -0.03714 0.000001000.00000
49 D3 0.06340 -0.05685 0.000001000.00000
50 D4 -0.00827 -0.03203 0.000001000.00000
51 D5 0.05651 -0.03718 0.000001000.00000
52 D6 0.06131 -0.05689 0.000001000.00000
53 D7 0.06131 -0.05689 0.000001000.00000
54 D8 0.05651 -0.03718 0.000001000.00000
55 D9 -0.00827 -0.03203 0.000001000.00000
56 D10 0.06340 -0.05685 0.000001000.00000
57 D11 0.05860 -0.03714 0.000001000.00000
58 D12 -0.00618 -0.03198 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.08882 -0.12678 0.000001000.00000
61 D15 0.03747 -0.00297 0.000001000.00000
62 D16 -0.03747 0.00297 0.000001000.00000
63 D17 0.05135 -0.12381 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.08882 0.12678 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.05135 0.12381 0.000001000.00000
68 D22 0.03747 -0.00297 0.000001000.00000
69 D23 0.08882 -0.12678 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.05135 0.12381 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.08882 0.12678 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.05135 -0.12381 0.000001000.00000
76 D30 -0.03747 0.00297 0.000001000.00000
77 D31 -0.06131 0.05689 0.000001000.00000
78 D32 -0.06340 0.05685 0.000001000.00000
79 D33 0.00827 0.03203 0.000001000.00000
80 D34 0.00618 0.03198 0.000001000.00000
81 D35 -0.05651 0.03718 0.000001000.00000
82 D36 -0.05860 0.03714 0.000001000.00000
83 D37 -0.06131 0.05689 0.000001000.00000
84 D38 -0.05651 0.03718 0.000001000.00000
85 D39 0.00827 0.03203 0.000001000.00000
86 D40 -0.06340 0.05685 0.000001000.00000
87 D41 -0.05860 0.03714 0.000001000.00000
88 D42 0.00618 0.03198 0.000001000.00000
RFO step: Lambda0=1.387535338D-02 Lambda=-5.00026188D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00027670 RMS(Int)= 0.00000021
Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012
ClnCor: largest displacement from symmetrization is 1.32D-06 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62554 -0.00002 0.00000 -0.00018 -0.00018 2.62536
R2 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307
R3 2.62554 -0.00002 0.00000 -0.00018 -0.00018 2.62536
R4 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R5 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R6 5.94547 -0.00002 0.00000 0.00088 0.00088 5.94636
R7 5.94547 -0.00002 0.00000 0.00089 0.00088 5.94636
R8 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R10 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R11 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R12 2.62554 -0.00002 0.00000 -0.00018 -0.00018 2.62536
R13 2.62554 -0.00002 0.00000 -0.00018 -0.00018 2.62536
R14 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307
R15 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R16 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
A1 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06285
A2 2.10277 0.00004 0.00000 0.00038 0.00038 2.10315
A3 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06285
A4 2.07432 0.00002 0.00000 0.00047 0.00047 2.07479
A5 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705
A6 1.00803 -0.00003 0.00000 -0.00028 -0.00028 1.00775
A7 1.98638 -0.00001 0.00000 0.00016 0.00016 1.98653
A8 1.69428 0.00002 0.00000 0.00013 0.00013 1.69441
A9 2.45498 -0.00002 0.00000 -0.00072 -0.00072 2.45426
A10 1.00803 -0.00003 0.00000 -0.00028 -0.00028 1.00775
A11 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705
A12 2.07432 0.00002 0.00000 0.00047 0.00047 2.07479
A13 2.45498 -0.00002 0.00000 -0.00072 -0.00072 2.45426
A14 1.69428 0.00002 0.00000 0.00013 0.00013 1.69441
A15 1.98638 -0.00001 0.00000 0.00016 0.00016 1.98653
A16 1.69428 0.00002 0.00000 0.00013 0.00013 1.69441
A17 2.45498 -0.00002 0.00000 -0.00072 -0.00072 2.45426
A18 1.00803 -0.00003 0.00000 -0.00028 -0.00028 1.00775
A19 1.98638 -0.00001 0.00000 0.00016 0.00016 1.98653
A20 2.07432 0.00002 0.00000 0.00047 0.00047 2.07479
A21 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705
A22 2.10277 0.00004 0.00000 0.00038 0.00038 2.10315
A23 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06285
A24 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06285
A25 1.00803 -0.00003 0.00000 -0.00028 -0.00028 1.00775
A26 2.45498 -0.00002 0.00000 -0.00072 -0.00072 2.45426
A27 1.69428 0.00002 0.00000 0.00013 0.00013 1.69441
A28 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705
A29 2.07432 0.00002 0.00000 0.00047 0.00047 2.07479
A30 1.98638 -0.00001 0.00000 0.00016 0.00016 1.98653
D1 2.87089 0.00001 0.00000 0.00005 0.00005 2.87094
D2 0.31661 -0.00003 0.00000 -0.00123 -0.00123 0.31538
D3 -2.02375 0.00001 0.00000 -0.00032 -0.00032 -2.02406
D4 -0.62598 0.00003 0.00000 0.00100 0.00100 -0.62498
D5 3.10293 -0.00001 0.00000 -0.00028 -0.00028 3.10265
D6 0.76257 0.00002 0.00000 0.00064 0.00064 0.76321
D7 -0.76257 -0.00002 0.00000 -0.00064 -0.00064 -0.76321
D8 -3.10293 0.00001 0.00000 0.00028 0.00028 -3.10265
D9 0.62598 -0.00003 0.00000 -0.00100 -0.00100 0.62498
D10 2.02375 -0.00001 0.00000 0.00032 0.00032 2.02406
D11 -0.31661 0.00003 0.00000 0.00123 0.00123 -0.31538
D12 -2.87089 -0.00001 0.00000 -0.00005 -0.00005 -2.87094
D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.43564 -0.00001 0.00000 0.00007 0.00007 -1.43557
D15 1.05114 -0.00001 0.00000 -0.00054 -0.00054 1.05060
D16 -1.05114 0.00001 0.00000 0.00054 0.00054 -1.05060
D17 0.65480 0.00001 0.00000 0.00062 0.00062 0.65542
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 1.43564 0.00001 0.00000 -0.00007 -0.00007 1.43557
D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.65480 -0.00001 0.00000 -0.00062 -0.00062 -0.65542
D22 -1.05114 0.00001 0.00000 0.00054 0.00054 -1.05060
D23 1.43564 0.00001 0.00000 -0.00007 -0.00007 1.43557
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.65480 0.00001 0.00000 0.00062 0.00062 0.65542
D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D27 -1.43564 -0.00001 0.00000 0.00007 0.00007 -1.43557
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.65480 -0.00001 0.00000 -0.00062 -0.00062 -0.65542
D30 1.05114 -0.00001 0.00000 -0.00054 -0.00054 1.05060
D31 0.76257 0.00002 0.00000 0.00064 0.00064 0.76321
D32 -2.02375 0.00001 0.00000 -0.00032 -0.00032 -2.02406
D33 -0.62598 0.00003 0.00000 0.00100 0.00100 -0.62498
D34 2.87089 0.00001 0.00000 0.00005 0.00005 2.87094
D35 3.10293 -0.00001 0.00000 -0.00028 -0.00028 3.10265
D36 0.31661 -0.00003 0.00000 -0.00123 -0.00123 0.31538
D37 -0.76257 -0.00002 0.00000 -0.00064 -0.00064 -0.76321
D38 -3.10293 0.00001 0.00000 0.00028 0.00028 -3.10265
D39 0.62598 -0.00003 0.00000 -0.00100 -0.00100 0.62498
D40 2.02375 -0.00001 0.00000 0.00032 0.00032 2.02406
D41 -0.31661 0.00003 0.00000 0.00123 0.00123 -0.31538
D42 -2.87089 -0.00001 0.00000 -0.00005 -0.00005 -2.87094
Item Value Threshold Converged?
Maximum Force 0.000037 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000752 0.001800 YES
RMS Displacement 0.000277 0.001200 YES
Predicted change in Energy=-2.500379D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition TS Reactant Product Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3894 1.3335 1.5042 -DE/DX = 0.0 !
! R2 R(1,3) 1.0759 1.0919 1.0919 -DE/DX = 0.0 !
! R3 R(1,6) 1.3894 1.5042 1.3335 -DE/DX = 0.0 !
! R4 R(2,4) 1.0743 1.0885 1.098 -DE/DX = 0.0 !
! R5 R(2,5) 1.076 1.0868 1.0997 -DE/DX = 0.0 !
! R6 R(2,13) 3.1462 6.0191 1.5481 -DE/DX = 0.0 !
! R7 R(6,7) 3.1462 1.5481 6.0191 -DE/DX = 0.0 !
! R8 R(6,8) 1.076 1.0997 1.0868 -DE/DX = 0.0 !
! R9 R(6,9) 1.0743 1.098 1.0885 -DE/DX = 0.0 !
! R10 R(7,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 !
! R11 R(7,11) 1.076 1.0997 1.0868 -DE/DX = 0.0 !
! R12 R(7,12) 1.3894 1.5042 1.3335 -DE/DX = 0.0 !
! R13 R(12,13) 1.3894 1.3335 1.5042 -DE/DX = 0.0 !
! R14 R(12,14) 1.0759 1.0919 1.0919 -DE/DX = 0.0 !
! R15 R(13,15) 1.076 1.0868 1.0997 -DE/DX = 0.0 !
! R16 R(13,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 !
! A1 A(2,1,3) 118.1947 118.9815 115.7271 -DE/DX = 0.0 !
! A2 A(2,1,6) 120.4796 125.2867 125.2867 -DE/DX = 0.0 !
! A3 A(3,1,6) 118.1947 115.7271 118.9815 -DE/DX = 0.0 !
! A4 A(1,2,4) 118.8496 121.6516 109.7419 -DE/DX = 0.0 !
! A5 A(1,2,5) 119.0041 121.8701 109.7814 -DE/DX = 0.0 !
! A6 A(1,2,13) 57.7559 28.1631 112.672 -DE/DX = 0.0 !
! A7 A(4,2,5) 113.8109 116.4778 106.6601 -DE/DX = 0.0 !
! A8 A(4,2,13) 97.0748 95.9939 109.6058 -DE/DX = 0.0 !
! A9 A(5,2,13) 140.6601 145.459 108.1899 -DE/DX = 0.0 !
! A10 A(1,6,7) 57.7559 112.672 28.1631 -DE/DX = 0.0 !
! A11 A(1,6,8) 119.0041 109.7814 121.8701 -DE/DX = 0.0 !
! A12 A(1,6,9) 118.8496 109.7419 121.6516 -DE/DX = 0.0 !
! A13 A(7,6,8) 140.6601 108.1899 145.459 -DE/DX = 0.0 !
! A14 A(7,6,9) 97.0748 109.6058 95.9939 -DE/DX = 0.0 !
! A15 A(8,6,9) 113.8109 106.6601 116.4778 -DE/DX = 0.0 !
! A16 A(6,7,10) 97.0748 109.6058 95.9939 -DE/DX = 0.0 !
! A17 A(6,7,11) 140.6601 108.1899 145.459 -DE/DX = 0.0 !
! A18 A(6,7,12) 57.7559 112.672 28.1631 -DE/DX = 0.0 !
! A19 A(10,7,11) 113.8109 106.6601 116.4778 -DE/DX = 0.0 !
! A20 A(10,7,12) 118.8496 109.7419 121.6516 -DE/DX = 0.0 !
! A21 A(11,7,12) 119.0041 109.7814 121.8701 -DE/DX = 0.0 !
! A22 A(7,12,13) 120.4796 125.2867 125.2867 -DE/DX = 0.0 !
! A23 A(7,12,14) 118.1947 115.7271 118.9815 -DE/DX = 0.0 !
! A24 A(13,12,14) 118.1947 118.9815 115.7271 -DE/DX = 0.0 !
! A25 A(2,13,12) 57.7559 28.1631 112.672 -DE/DX = 0.0 !
! A26 A(2,13,15) 140.6601 145.459 108.1899 -DE/DX = 0.0 !
! A27 A(2,13,16) 97.0748 95.9939 109.6058 -DE/DX = 0.0 !
! A28 A(12,13,15) 119.0041 121.8701 109.7814 -DE/DX = 0.0 !
! A29 A(12,13,16) 118.8496 121.6516 109.7419 -DE/DX = 0.0 !
! A30 A(15,13,16) 113.8109 116.4778 106.6601 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 164.49 -179.8938 176.8944 -DE/DX = 0.0 !
! D2 D(3,1,2,5) 18.1406 0.3843 59.9729 -DE/DX = 0.0 !
! D3 D(3,1,2,13) -115.9522 -152.9621 -60.6754 -DE/DX = 0.0 !
! D4 D(6,1,2,4) -35.8658 -0.714 -3.9021 -DE/DX = 0.0 !
! D5 D(6,1,2,5) 177.7847 179.564 -120.8236 -DE/DX = 0.0 !
! D6 D(6,1,2,13) 43.6919 26.2177 118.5281 -DE/DX = 0.0 !
! D7 D(2,1,6,7) -43.6919 -118.5281 -26.2177 -DE/DX = 0.0 !
! D8 D(2,1,6,8) -177.7847 120.8236 -179.564 -DE/DX = 0.0 !
! D9 D(2,1,6,9) 35.8658 3.9021 0.714 -DE/DX = 0.0 !
! D10 D(3,1,6,7) 115.9522 60.6754 152.9621 -DE/DX = 0.0 !
! D11 D(3,1,6,8) -18.1406 -59.9729 -0.3843 -DE/DX = 0.0 !
! D12 D(3,1,6,9) -164.49 -176.8944 179.8938 -DE/DX = 0.0 !
! D13 D(1,2,13,12) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D14 D(1,2,13,15) -82.2563 -137.7855 -58.4441 -DE/DX = 0.0 !
! D15 D(1,2,13,16) 60.2261 22.81 57.4933 -DE/DX = 0.0 !
! D16 D(4,2,13,12) -60.2261 -22.81 -57.4933 -DE/DX = 0.0 !
! D17 D(4,2,13,15) 37.5175 19.4045 64.0626 -DE/DX = 0.0 !
! D18 D(4,2,13,16) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D19 D(5,2,13,12) 82.2563 137.7855 58.4441 -DE/DX = 0.0 !
! D20 D(5,2,13,15) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D21 D(5,2,13,16) -37.5175 -19.4045 -64.0626 -DE/DX = 0.0 !
! D22 D(1,6,7,10) -60.2261 -57.4933 -22.81 -DE/DX = 0.0 !
! D23 D(1,6,7,11) 82.2563 58.4441 137.7855 -DE/DX = 0.0 !
! D24 D(1,6,7,12) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D25 D(8,6,7,10) 37.5175 64.0626 19.4045 -DE/DX = 0.0 !
! D26 D(8,6,7,11) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D27 D(8,6,7,12) -82.2563 -58.4441 -137.7855 -DE/DX = 0.0 !
! D28 D(9,6,7,10) 180.0 180.0 180.0 -DE/DX = 0.0 !
! D29 D(9,6,7,11) -37.5175 -64.0626 -19.4045 -DE/DX = 0.0 !
! D30 D(9,6,7,12) 60.2261 57.4933 22.81 -DE/DX = 0.0 !
! D31 D(6,7,12,13) 43.6919 118.5281 26.2177 -DE/DX = 0.0 !
! D32 D(6,7,12,14) -115.9522 -60.6754 -152.9621 -DE/DX = 0.0 !
! D33 D(10,7,12,13) -35.8658 -3.9021 -0.714 -DE/DX = 0.0 !
! D34 D(10,7,12,14) 164.49 176.8944 -179.8938 -DE/DX = 0.0 !
! D35 D(11,7,12,13) 177.7847 -120.8236 179.564 -DE/DX = 0.0 !
! D36 D(11,7,12,14) 18.1406 59.9729 0.3843 -DE/DX = 0.0 !
! D37 D(7,12,13,2) -43.6919 -26.2177 -118.5281 -DE/DX = 0.0 !
! D38 D(7,12,13,15) -177.7847 -179.564 120.8236 -DE/DX = 0.0 !
! D39 D(7,12,13,16) 35.8658 0.714 3.9021 -DE/DX = 0.0 !
! D40 D(14,12,13,2) 115.9522 152.9621 60.6754 -DE/DX = 0.0 !
! D41 D(14,12,13,15) -18.1406 -0.3843 -59.9729 -DE/DX = 0.0 !
! D42 D(14,12,13,16) -164.49 179.8938 -176.8944 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118526 0.470917 -0.774574
2 6 0 -1.510707 -0.111799 0.424174
3 1 0 -1.320123 1.517532 -0.920902
4 1 0 -1.550393 -1.183249 0.491131
5 1 0 -2.243500 0.388908 1.032517
6 6 0 -0.141349 -0.125681 -1.561692
7 6 0 0.141349 0.125681 1.561692
8 1 0 0.169995 0.364441 -2.467574
9 1 0 -0.099876 -1.197954 -1.612432
10 1 0 0.099876 1.197954 1.612432
11 1 0 -0.169995 -0.364441 2.467574
12 6 0 1.118526 -0.470917 0.774574
13 6 0 1.510707 0.111799 -0.424174
14 1 0 1.320123 -1.517532 0.920902
15 1 0 2.243500 -0.388908 -1.032517
16 1 0 1.550393 1.183249 -0.491131
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389374 0.000000
3 H 1.075851 2.121384 0.000000
4 H 2.127154 1.074274 3.056318 0.000000
5 H 2.130228 1.076000 2.437676 1.801437 0.000000
6 C 1.389374 2.412259 2.121384 2.705169 3.378426
7 C 2.676678 2.019810 3.199441 2.391942 2.456994
8 H 2.130228 3.378426 2.437676 3.756197 4.251611
9 H 2.127154 2.705169 3.056318 2.555229 3.756197
10 H 2.776847 2.391942 2.921697 3.106579 2.546030
11 H 3.479806 2.456994 4.043066 2.546030 2.631795
12 C 2.879463 2.676678 3.574294 2.776847 3.479806
13 C 2.676678 3.146208 3.199441 3.447501 4.036435
14 H 3.574294 3.199441 4.424337 2.921697 4.043066
15 H 3.479806 4.036435 4.043066 4.164866 5.000254
16 H 2.776847 3.447501 2.921697 4.022440 4.164866
6 7 8 9 10
6 C 0.000000
7 C 3.146208 0.000000
8 H 1.076000 4.036435 0.000000
9 H 1.074274 3.447501 1.801437 0.000000
10 H 3.447501 1.074274 4.164866 4.022440 0.000000
11 H 4.036435 1.076000 5.000254 4.164866 1.801437
12 C 2.676678 1.389374 3.479806 2.776847 2.127154
13 C 2.019810 2.412259 2.456994 2.391942 2.705169
14 H 3.199441 2.121384 4.043066 2.921697 3.056318
15 H 2.456994 3.378426 2.631795 2.546030 3.756197
16 H 2.391942 2.705169 2.546030 3.106579 2.555229
11 12 13 14 15
11 H 0.000000
12 C 2.130228 0.000000
13 C 3.378426 1.389374 0.000000
14 H 2.437676 1.075851 2.121384 0.000000
15 H 4.251611 2.130228 1.076000 2.437676 0.000000
16 H 3.756197 2.127154 1.074274 3.056318 1.801437
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265258 1.415085 0.000000
2 6 0 0.265258 0.974446 -1.206130
3 1 0 -1.263756 1.815657 0.000000
4 1 0 1.324645 0.811186 -1.277615
5 1 0 -0.186738 1.302580 -2.125805
6 6 0 0.265258 0.974446 1.206130
7 6 0 -0.265258 -0.974446 -1.206130
8 1 0 -0.186738 1.302580 2.125805
9 1 0 1.324645 0.811186 1.277615
10 1 0 -1.324645 -0.811186 -1.277615
11 1 0 0.186738 -1.302580 -2.125805
12 6 0 0.265258 -1.415085 0.000000
13 6 0 -0.265258 -0.974446 1.206130
14 1 0 1.263756 -1.815657 0.000000
15 1 0 0.186738 -1.302580 2.125805
16 1 0 -1.324645 -0.811186 1.277615
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5911211 4.0341803 2.4719130
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037
Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03223 -0.95525 -0.87200
Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60679
Alpha occ. eigenvalues -- -0.57213 -0.52886 -0.50794 -0.50757 -0.50292
Alpha occ. eigenvalues -- -0.47901 -0.33730 -0.28097
Alpha virt. eigenvalues -- 0.14396 0.20699 0.28007 0.28802 0.30975
Alpha virt. eigenvalues -- 0.32779 0.33091 0.34118 0.37758 0.38020
Alpha virt. eigenvalues -- 0.38453 0.38827 0.41863 0.53015 0.53981
Alpha virt. eigenvalues -- 0.57299 0.57342 0.87999 0.88847 0.89367
Alpha virt. eigenvalues -- 0.93605 0.97954 0.98262 1.06960 1.07128
Alpha virt. eigenvalues -- 1.07489 1.09169 1.12120 1.14713 1.20022
Alpha virt. eigenvalues -- 1.26126 1.28937 1.29568 1.31542 1.33173
Alpha virt. eigenvalues -- 1.34287 1.38375 1.40627 1.41951 1.43380
Alpha virt. eigenvalues -- 1.45961 1.48862 1.61256 1.62692 1.67693
Alpha virt. eigenvalues -- 1.77713 1.95884 2.00051 2.28234 2.30834
Alpha virt. eigenvalues -- 2.75444
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.303822 0.438404 0.407676 -0.049749 -0.044460 0.438404
2 C 0.438404 5.373385 -0.042382 0.397069 0.387632 -0.112913
3 H 0.407676 -0.042382 0.468780 0.002276 -0.002379 -0.042382
4 H -0.049749 0.397069 0.002276 0.474477 -0.024083 0.000549
5 H -0.044460 0.387632 -0.002379 -0.024083 0.471759 0.003388
6 C 0.438404 -0.112913 -0.042382 0.000549 0.003388 5.373385
7 C -0.055853 0.093332 0.000216 -0.021042 -0.010558 -0.018441
8 H -0.044460 0.003388 -0.002379 -0.000042 -0.000062 0.387632
9 H -0.049749 0.000549 0.002276 0.001859 -0.000042 0.397069
10 H -0.006397 -0.021042 0.000398 0.000961 -0.000563 0.000461
11 H 0.001084 -0.010558 -0.000016 -0.000563 -0.000292 0.000187
12 C -0.052613 -0.055853 0.000009 -0.006397 0.001084 -0.055853
13 C -0.055853 -0.018441 0.000216 0.000461 0.000187 0.093332
14 H 0.000009 0.000216 0.000004 0.000398 -0.000016 0.000216
15 H 0.001084 0.000187 -0.000016 -0.000011 0.000000 -0.010558
16 H -0.006397 0.000461 0.000398 -0.000005 -0.000011 -0.021042
7 8 9 10 11 12
1 C -0.055853 -0.044460 -0.049749 -0.006397 0.001084 -0.052613
2 C 0.093332 0.003388 0.000549 -0.021042 -0.010558 -0.055853
3 H 0.000216 -0.002379 0.002276 0.000398 -0.000016 0.000009
4 H -0.021042 -0.000042 0.001859 0.000961 -0.000563 -0.006397
5 H -0.010558 -0.000062 -0.000042 -0.000563 -0.000292 0.001084
6 C -0.018441 0.387632 0.397069 0.000461 0.000187 -0.055853
7 C 5.373385 0.000187 0.000461 0.397069 0.387632 0.438404
8 H 0.000187 0.471759 -0.024083 -0.000011 0.000000 0.001084
9 H 0.000461 -0.024083 0.474477 -0.000005 -0.000011 -0.006397
10 H 0.397069 -0.000011 -0.000005 0.474477 -0.024083 -0.049749
11 H 0.387632 0.000000 -0.000011 -0.024083 0.471759 -0.044460
12 C 0.438404 0.001084 -0.006397 -0.049749 -0.044460 5.303822
13 C -0.112913 -0.010558 -0.021042 0.000549 0.003388 0.438404
14 H -0.042382 -0.000016 0.000398 0.002276 -0.002379 0.407676
15 H 0.003388 -0.000292 -0.000563 -0.000042 -0.000062 -0.044460
16 H 0.000549 -0.000563 0.000961 0.001859 -0.000042 -0.049749
13 14 15 16
1 C -0.055853 0.000009 0.001084 -0.006397
2 C -0.018441 0.000216 0.000187 0.000461
3 H 0.000216 0.000004 -0.000016 0.000398
4 H 0.000461 0.000398 -0.000011 -0.000005
5 H 0.000187 -0.000016 0.000000 -0.000011
6 C 0.093332 0.000216 -0.010558 -0.021042
7 C -0.112913 -0.042382 0.003388 0.000549
8 H -0.010558 -0.000016 -0.000292 -0.000563
9 H -0.021042 0.000398 -0.000563 0.000961
10 H 0.000549 0.002276 -0.000042 0.001859
11 H 0.003388 -0.002379 -0.000062 -0.000042
12 C 0.438404 0.407676 -0.044460 -0.049749
13 C 5.373385 -0.042382 0.387632 0.397069
14 H -0.042382 0.468780 -0.002379 0.002276
15 H 0.387632 -0.002379 0.471759 -0.024083
16 H 0.397069 0.002276 -0.024083 0.474477
Mulliken atomic charges:
1
1 C -0.224952
2 C -0.433435
3 H 0.207304
4 H 0.223843
5 H 0.218416
6 C -0.433435
7 C -0.433435
8 H 0.218416
9 H 0.223843
10 H 0.223843
11 H 0.218416
12 C -0.224952
13 C -0.433435
14 H 0.207304
15 H 0.218416
16 H 0.223843
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.017648
2 C 0.008824
6 C 0.008824
7 C 0.008824
12 C -0.017648
13 C 0.008824
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 569.8446
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.9150 YY= -44.3371 ZZ= -35.6441
XY= -2.0902 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.0504 YY= -5.3717 ZZ= 3.3213
XY= -2.0902 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -86.6108 YYYY= -404.1114 ZZZZ= -308.1966 XXXY= -3.8223
XXXZ= 0.0000 YYYX= -14.8381 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -73.6473 XXZZ= -68.9067 YYZZ= -111.3842
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3931
N-N= 2.317656587051D+02 E-N=-1.001871591760D+03 KE= 2.312263259138D+02
Symmetry AG KE= 7.470575054350D+01
Symmetry BG KE= 3.950841248480D+01
Symmetry AU KE= 4.131951475013D+01
Symmetry BU KE= 7.569264813541D+01
1\1\GINC-CX1-15-37-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\07-Mar-2013\0\\#
opt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-
1.1185255768,0.4709170929,-0.7745735006\C,-1.5107065719,-0.1117990608,
0.4241736799\H,-1.3201234444,1.5175318436,-0.9209019394\H,-1.550392750
2,-1.1832493156,0.4911314759\H,-2.2435002564,0.3889076965,1.0325174044
\C,-0.1413488868,-0.1256809739,-1.5616918618\C,0.1413488863,0.12568097
38,1.5616918618\H,0.1699947246,0.3644408037,-2.4675736017\H,-0.0998760
34,-1.1979539813,-1.6124322574\H,0.0998760335,1.1979539812,1.612432257
5\H,-0.1699947251,-0.3644408039,2.4675736018\C,1.1185255762,-0.4709170
93,0.7745735006\C,1.5107065713,0.1117990607,-0.4241736798\H,1.32012344
39,-1.5175318438,0.9209019395\H,2.2435002559,-0.3889076966,-1.03251740
43\H,1.5503927497,1.1832493154,-0.4911314758\\Version=EM64L-G09RevC.01
\State=1-AG\HF=-231.6193222\RMSD=4.124e-09\RMSF=4.558e-05\Dipole=0.,0.
,0.\Quadrupole=-2.14049,1.8576556,0.2828345,-0.5635108,-3.1747567,-0.3
842944\PG=C02H [SGH(C2H2),X(C4H8)]\\@
"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT.
-- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 51.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 16:55:56 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1185255768,0.4709170929,-0.7745735006 C,0,-1.5107065719,-0.1117990608,0.4241736799 H,0,-1.3201234444,1.5175318436,-0.9209019394 H,0,-1.5503927502,-1.1832493156,0.4911314759 H,0,-2.2435002564,0.3889076965,1.0325174044 C,0,-0.1413488868,-0.1256809739,-1.5616918618 C,0,0.1413488863,0.1256809738,1.5616918618 H,0,0.1699947246,0.3644408037,-2.4675736017 H,0,-0.099876034,-1.1979539813,-1.6124322574 H,0,0.0998760335,1.1979539812,1.6124322575 H,0,-0.1699947251,-0.3644408039,2.4675736018 C,0,1.1185255762,-0.470917093,0.7745735006 C,0,1.5107065713,0.1117990607,-0.4241736798 H,0,1.3201234439,-1.5175318438,0.9209019395 H,0,2.2435002559,-0.3889076966,-1.0325174043 H,0,1.5503927497,1.1832493154,-0.4911314758 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically !
! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically !
! R4 R(2,4) 1.0743 calculate D2E/DX2 analytically !
! R5 R(2,5) 1.076 calculate D2E/DX2 analytically !
! R6 R(2,13) 3.1462 calculate D2E/DX2 analytically !
! R7 R(6,7) 3.1462 calculate D2E/DX2 analytically !
! R8 R(6,8) 1.076 calculate D2E/DX2 analytically !
! R9 R(6,9) 1.0743 calculate D2E/DX2 analytically !
! R10 R(7,10) 1.0743 calculate D2E/DX2 analytically !
! R11 R(7,11) 1.076 calculate D2E/DX2 analytically !
! R12 R(7,12) 1.3894 calculate D2E/DX2 analytically !
! R13 R(12,13) 1.3894 calculate D2E/DX2 analytically !
! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically !
! R15 R(13,15) 1.076 calculate D2E/DX2 analytically !
! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 118.1947 calculate D2E/DX2 analytically !
! A2 A(2,1,6) 120.4796 calculate D2E/DX2 analytically !
! A3 A(3,1,6) 118.1947 calculate D2E/DX2 analytically !
! A4 A(1,2,4) 118.8496 calculate D2E/DX2 analytically !
! A5 A(1,2,5) 119.0041 calculate D2E/DX2 analytically !
! A6 A(1,2,13) 57.7559 calculate D2E/DX2 analytically !
! A7 A(4,2,5) 113.8109 calculate D2E/DX2 analytically !
! A8 A(4,2,13) 97.0748 calculate D2E/DX2 analytically !
! A9 A(5,2,13) 140.6601 calculate D2E/DX2 analytically !
! A10 A(1,6,7) 57.7559 calculate D2E/DX2 analytically !
! A11 A(1,6,8) 119.0041 calculate D2E/DX2 analytically !
! A12 A(1,6,9) 118.8496 calculate D2E/DX2 analytically !
! A13 A(7,6,8) 140.6601 calculate D2E/DX2 analytically !
! A14 A(7,6,9) 97.0748 calculate D2E/DX2 analytically !
! A15 A(8,6,9) 113.8109 calculate D2E/DX2 analytically !
! A16 A(6,7,10) 97.0748 calculate D2E/DX2 analytically !
! A17 A(6,7,11) 140.6601 calculate D2E/DX2 analytically !
! A18 A(6,7,12) 57.7559 calculate D2E/DX2 analytically !
! A19 A(10,7,11) 113.8109 calculate D2E/DX2 analytically !
! A20 A(10,7,12) 118.8496 calculate D2E/DX2 analytically !
! A21 A(11,7,12) 119.0041 calculate D2E/DX2 analytically !
! A22 A(7,12,13) 120.4796 calculate D2E/DX2 analytically !
! A23 A(7,12,14) 118.1947 calculate D2E/DX2 analytically !
! A24 A(13,12,14) 118.1947 calculate D2E/DX2 analytically !
! A25 A(2,13,12) 57.7559 calculate D2E/DX2 analytically !
! A26 A(2,13,15) 140.6601 calculate D2E/DX2 analytically !
! A27 A(2,13,16) 97.0748 calculate D2E/DX2 analytically !
! A28 A(12,13,15) 119.0041 calculate D2E/DX2 analytically !
! A29 A(12,13,16) 118.8496 calculate D2E/DX2 analytically !
! A30 A(15,13,16) 113.8109 calculate D2E/DX2 analytically !
! D1 D(3,1,2,4) 164.49 calculate D2E/DX2 analytically !
! D2 D(3,1,2,5) 18.1406 calculate D2E/DX2 analytically !
! D3 D(3,1,2,13) -115.9522 calculate D2E/DX2 analytically !
! D4 D(6,1,2,4) -35.8658 calculate D2E/DX2 analytically !
! D5 D(6,1,2,5) 177.7847 calculate D2E/DX2 analytically !
! D6 D(6,1,2,13) 43.6919 calculate D2E/DX2 analytically !
! D7 D(2,1,6,7) -43.6919 calculate D2E/DX2 analytically !
! D8 D(2,1,6,8) -177.7847 calculate D2E/DX2 analytically !
! D9 D(2,1,6,9) 35.8658 calculate D2E/DX2 analytically !
! D10 D(3,1,6,7) 115.9522 calculate D2E/DX2 analytically !
! D11 D(3,1,6,8) -18.1406 calculate D2E/DX2 analytically !
! D12 D(3,1,6,9) -164.49 calculate D2E/DX2 analytically !
! D13 D(1,2,13,12) 180.0 calculate D2E/DX2 analytically !
! D14 D(1,2,13,15) -82.2563 calculate D2E/DX2 analytically !
! D15 D(1,2,13,16) 60.2261 calculate D2E/DX2 analytically !
! D16 D(4,2,13,12) -60.2261 calculate D2E/DX2 analytically !
! D17 D(4,2,13,15) 37.5175 calculate D2E/DX2 analytically !
! D18 D(4,2,13,16) 180.0 calculate D2E/DX2 analytically !
! D19 D(5,2,13,12) 82.2563 calculate D2E/DX2 analytically !
! D20 D(5,2,13,15) 180.0 calculate D2E/DX2 analytically !
! D21 D(5,2,13,16) -37.5175 calculate D2E/DX2 analytically !
! D22 D(1,6,7,10) -60.2261 calculate D2E/DX2 analytically !
! D23 D(1,6,7,11) 82.2563 calculate D2E/DX2 analytically !
! D24 D(1,6,7,12) 180.0 calculate D2E/DX2 analytically !
! D25 D(8,6,7,10) 37.5175 calculate D2E/DX2 analytically !
! D26 D(8,6,7,11) 180.0 calculate D2E/DX2 analytically !
! D27 D(8,6,7,12) -82.2563 calculate D2E/DX2 analytically !
! D28 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically !
! D29 D(9,6,7,11) -37.5175 calculate D2E/DX2 analytically !
! D30 D(9,6,7,12) 60.2261 calculate D2E/DX2 analytically !
! D31 D(6,7,12,13) 43.6919 calculate D2E/DX2 analytically !
! D32 D(6,7,12,14) -115.9522 calculate D2E/DX2 analytically !
! D33 D(10,7,12,13) -35.8658 calculate D2E/DX2 analytically !
! D34 D(10,7,12,14) 164.49 calculate D2E/DX2 analytically !
! D35 D(11,7,12,13) 177.7847 calculate D2E/DX2 analytically !
! D36 D(11,7,12,14) 18.1406 calculate D2E/DX2 analytically !
! D37 D(7,12,13,2) -43.6919 calculate D2E/DX2 analytically !
! D38 D(7,12,13,15) -177.7847 calculate D2E/DX2 analytically !
! D39 D(7,12,13,16) 35.8658 calculate D2E/DX2 analytically !
! D40 D(14,12,13,2) 115.9522 calculate D2E/DX2 analytically !
! D41 D(14,12,13,15) -18.1406 calculate D2E/DX2 analytically !
! D42 D(14,12,13,16) -164.49 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118526 0.470917 -0.774574
2 6 0 -1.510707 -0.111799 0.424174
3 1 0 -1.320123 1.517532 -0.920902
4 1 0 -1.550393 -1.183249 0.491131
5 1 0 -2.243500 0.388908 1.032517
6 6 0 -0.141349 -0.125681 -1.561692
7 6 0 0.141349 0.125681 1.561692
8 1 0 0.169995 0.364441 -2.467574
9 1 0 -0.099876 -1.197954 -1.612432
10 1 0 0.099876 1.197954 1.612432
11 1 0 -0.169995 -0.364441 2.467574
12 6 0 1.118526 -0.470917 0.774574
13 6 0 1.510707 0.111799 -0.424174
14 1 0 1.320123 -1.517532 0.920902
15 1 0 2.243500 -0.388908 -1.032517
16 1 0 1.550393 1.183249 -0.491131
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389374 0.000000
3 H 1.075851 2.121384 0.000000
4 H 2.127154 1.074274 3.056318 0.000000
5 H 2.130228 1.076000 2.437676 1.801437 0.000000
6 C 1.389374 2.412259 2.121384 2.705169 3.378426
7 C 2.676678 2.019810 3.199441 2.391942 2.456994
8 H 2.130228 3.378426 2.437676 3.756197 4.251611
9 H 2.127154 2.705169 3.056318 2.555229 3.756197
10 H 2.776847 2.391942 2.921697 3.106579 2.546030
11 H 3.479806 2.456994 4.043066 2.546030 2.631795
12 C 2.879463 2.676678 3.574294 2.776847 3.479806
13 C 2.676678 3.146208 3.199441 3.447501 4.036435
14 H 3.574294 3.199441 4.424337 2.921697 4.043066
15 H 3.479806 4.036435 4.043066 4.164866 5.000254
16 H 2.776847 3.447501 2.921697 4.022440 4.164866
6 7 8 9 10
6 C 0.000000
7 C 3.146208 0.000000
8 H 1.076000 4.036435 0.000000
9 H 1.074274 3.447501 1.801437 0.000000
10 H 3.447501 1.074274 4.164866 4.022440 0.000000
11 H 4.036435 1.076000 5.000254 4.164866 1.801437
12 C 2.676678 1.389374 3.479806 2.776847 2.127154
13 C 2.019810 2.412259 2.456994 2.391942 2.705169
14 H 3.199441 2.121384 4.043066 2.921697 3.056318
15 H 2.456994 3.378426 2.631795 2.546030 3.756197
16 H 2.391942 2.705169 2.546030 3.106579 2.555229
11 12 13 14 15
11 H 0.000000
12 C 2.130228 0.000000
13 C 3.378426 1.389374 0.000000
14 H 2.437676 1.075851 2.121384 0.000000
15 H 4.251611 2.130228 1.076000 2.437676 0.000000
16 H 3.756197 2.127154 1.074274 3.056318 1.801437
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2H[SGH(C2H2),X(C4H8)]
Deg. of freedom 12
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265258 1.415085 0.000000
2 6 0 0.265258 0.974446 -1.206130
3 1 0 -1.263756 1.815657 0.000000
4 1 0 1.324645 0.811186 -1.277615
5 1 0 -0.186738 1.302580 -2.125805
6 6 0 0.265258 0.974446 1.206130
7 6 0 -0.265258 -0.974446 -1.206130
8 1 0 -0.186738 1.302580 2.125805
9 1 0 1.324645 0.811186 1.277615
10 1 0 -1.324645 -0.811186 -1.277615
11 1 0 0.186738 -1.302580 -2.125805
12 6 0 0.265258 -1.415085 0.000000
13 6 0 -0.265258 -0.974446 1.206130
14 1 0 1.263756 -1.815657 0.000000
15 1 0 0.186738 -1.302580 2.125805
16 1 0 -1.324645 -0.811186 1.277615
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5911211 4.0341803 2.4719130
Standard basis: 3-21G (6D, 7F)
There are 22 symmetry adapted basis functions of AG symmetry.
There are 15 symmetry adapted basis functions of BG symmetry.
There are 15 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7656587051 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 22 15 15 22
NBsUse= 74 1.00D-06 NBFU= 22 15 15 22
Initial guess read from the checkpoint file: chk.chk
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
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.
Keep R1 ints in memory in canonical form, NReq=4687656.
SCF Done: E(RHF) = -231.619322249 A.U. after 1 cycles
Convg = 0.4330D-09 -V/T = 2.0017
Range of M.O.s used for correlation: 1 74
NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep R1 ints in memory in canonical form, NReq=4652847.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.79D+01 3.49D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01.
3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-01 1.61D-01.
3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.66D-02.
3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.26D-03.
3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04.
3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05.
3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.02D-10 5.47D-06.
3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.80D-07.
1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07.
Inverted reduced A of dimension 28 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=1.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=4653183.
There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4.
Will reuse 3 saved solutions.
15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.97D-02 1.25D-01.
AX will form 15 AO Fock derivatives at one time.
15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.82D-03 4.11D-02.
15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.89D-04 5.25D-03.
15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.81D-06 2.76D-04.
15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.06D-08 2.49D-05.
15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-10 3.15D-06.
15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.82D-12 3.81D-07.
6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-14 2.97D-08.
Inverted reduced A of dimension 111 with in-core refinement.
Isotropic polarizability for W= 0.000000 61.62 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG)
(AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG)
(AG) (AU) (BU)
Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG)
(AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG)
(AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU)
(AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU)
(BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG)
(BG)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037
Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03223 -0.95525 -0.87200
Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60679
Alpha occ. eigenvalues -- -0.57213 -0.52886 -0.50794 -0.50757 -0.50292
Alpha occ. eigenvalues -- -0.47901 -0.33730 -0.28097
Alpha virt. eigenvalues -- 0.14396 0.20699 0.28007 0.28802 0.30975
Alpha virt. eigenvalues -- 0.32779 0.33091 0.34118 0.37758 0.38020
Alpha virt. eigenvalues -- 0.38453 0.38827 0.41863 0.53015 0.53981
Alpha virt. eigenvalues -- 0.57299 0.57342 0.87999 0.88847 0.89367
Alpha virt. eigenvalues -- 0.93605 0.97954 0.98262 1.06960 1.07128
Alpha virt. eigenvalues -- 1.07489 1.09169 1.12120 1.14713 1.20022
Alpha virt. eigenvalues -- 1.26126 1.28937 1.29568 1.31542 1.33173
Alpha virt. eigenvalues -- 1.34287 1.38375 1.40627 1.41951 1.43380
Alpha virt. eigenvalues -- 1.45961 1.48862 1.61256 1.62692 1.67693
Alpha virt. eigenvalues -- 1.77713 1.95884 2.00051 2.28234 2.30834
Alpha virt. eigenvalues -- 2.75444
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.303822 0.438404 0.407676 -0.049749 -0.044460 0.438404
2 C 0.438404 5.373385 -0.042382 0.397069 0.387632 -0.112913
3 H 0.407676 -0.042382 0.468780 0.002276 -0.002379 -0.042382
4 H -0.049749 0.397069 0.002276 0.474477 -0.024083 0.000549
5 H -0.044460 0.387632 -0.002379 -0.024083 0.471759 0.003388
6 C 0.438404 -0.112913 -0.042382 0.000549 0.003388 5.373385
7 C -0.055853 0.093332 0.000216 -0.021042 -0.010558 -0.018441
8 H -0.044460 0.003388 -0.002379 -0.000042 -0.000062 0.387632
9 H -0.049749 0.000549 0.002276 0.001859 -0.000042 0.397069
10 H -0.006397 -0.021042 0.000398 0.000961 -0.000563 0.000461
11 H 0.001084 -0.010558 -0.000016 -0.000563 -0.000292 0.000187
12 C -0.052613 -0.055853 0.000009 -0.006397 0.001084 -0.055853
13 C -0.055853 -0.018441 0.000216 0.000461 0.000187 0.093332
14 H 0.000009 0.000216 0.000004 0.000398 -0.000016 0.000216
15 H 0.001084 0.000187 -0.000016 -0.000011 0.000000 -0.010558
16 H -0.006397 0.000461 0.000398 -0.000005 -0.000011 -0.021042
7 8 9 10 11 12
1 C -0.055853 -0.044460 -0.049749 -0.006397 0.001084 -0.052613
2 C 0.093332 0.003388 0.000549 -0.021042 -0.010558 -0.055853
3 H 0.000216 -0.002379 0.002276 0.000398 -0.000016 0.000009
4 H -0.021042 -0.000042 0.001859 0.000961 -0.000563 -0.006397
5 H -0.010558 -0.000062 -0.000042 -0.000563 -0.000292 0.001084
6 C -0.018441 0.387632 0.397069 0.000461 0.000187 -0.055853
7 C 5.373385 0.000187 0.000461 0.397069 0.387632 0.438404
8 H 0.000187 0.471759 -0.024083 -0.000011 0.000000 0.001084
9 H 0.000461 -0.024083 0.474477 -0.000005 -0.000011 -0.006397
10 H 0.397069 -0.000011 -0.000005 0.474477 -0.024083 -0.049749
11 H 0.387632 0.000000 -0.000011 -0.024083 0.471759 -0.044460
12 C 0.438404 0.001084 -0.006397 -0.049749 -0.044460 5.303822
13 C -0.112913 -0.010558 -0.021042 0.000549 0.003388 0.438404
14 H -0.042382 -0.000016 0.000398 0.002276 -0.002379 0.407676
15 H 0.003388 -0.000292 -0.000563 -0.000042 -0.000062 -0.044460
16 H 0.000549 -0.000563 0.000961 0.001859 -0.000042 -0.049749
13 14 15 16
1 C -0.055853 0.000009 0.001084 -0.006397
2 C -0.018441 0.000216 0.000187 0.000461
3 H 0.000216 0.000004 -0.000016 0.000398
4 H 0.000461 0.000398 -0.000011 -0.000005
5 H 0.000187 -0.000016 0.000000 -0.000011
6 C 0.093332 0.000216 -0.010558 -0.021042
7 C -0.112913 -0.042382 0.003388 0.000549
8 H -0.010558 -0.000016 -0.000292 -0.000563
9 H -0.021042 0.000398 -0.000563 0.000961
10 H 0.000549 0.002276 -0.000042 0.001859
11 H 0.003388 -0.002379 -0.000062 -0.000042
12 C 0.438404 0.407676 -0.044460 -0.049749
13 C 5.373385 -0.042382 0.387632 0.397069
14 H -0.042382 0.468780 -0.002379 0.002276
15 H 0.387632 -0.002379 0.471759 -0.024083
16 H 0.397069 0.002276 -0.024083 0.474477
Mulliken atomic charges:
1
1 C -0.224952
2 C -0.433435
3 H 0.207304
4 H 0.223843
5 H 0.218416
6 C -0.433435
7 C -0.433435
8 H 0.218416
9 H 0.223843
10 H 0.223843
11 H 0.218416
12 C -0.224952
13 C -0.433435
14 H 0.207304
15 H 0.218416
16 H 0.223843
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.017648
2 C 0.008824
6 C 0.008824
7 C 0.008824
12 C -0.017648
13 C 0.008824
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.212728
2 C 0.084327
3 H 0.027505
4 H -0.009776
5 H 0.018061
6 C 0.084327
7 C 0.084327
8 H 0.018061
9 H -0.009776
10 H -0.009776
11 H 0.018061
12 C -0.212728
13 C 0.084327
14 H 0.027505
15 H 0.018061
16 H -0.009776
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.185224
2 C 0.092612
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 C 0.092612
7 C 0.092612
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C -0.185224
13 C 0.092612
14 H 0.000000
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 569.8446
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.9150 YY= -44.3371 ZZ= -35.6441
XY= -2.0902 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.0504 YY= -5.3717 ZZ= 3.3213
XY= -2.0902 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -86.6108 YYYY= -404.1114 ZZZZ= -308.1966 XXXY= -3.8223
XXXZ= 0.0000 YYYX= -14.8381 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -73.6473 XXZZ= -68.9067 YYZZ= -111.3842
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3931
N-N= 2.317656587051D+02 E-N=-1.001871591735D+03 KE= 2.312263259075D+02
Symmetry AG KE= 7.470575053774D+01
Symmetry BG KE= 3.950841248493D+01
Symmetry AU KE= 4.131951474825D+01
Symmetry BU KE= 7.569264813663D+01
Exact polarizability: 49.659 -5.695 64.284 0.000 0.000 70.923
Approx polarizability: 45.748 -7.257 64.037 0.000 0.000 69.167
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -817.9965 -0.0025 -0.0008 -0.0001 2.6951 4.7281
Low frequencies --- 4.9591 209.6474 396.1360
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
AU AU AG
Frequencies -- -817.9965 209.6474 396.1360
Red. masses -- 9.8865 2.2185 6.7618
Frc consts -- 3.8976 0.0575 0.6252
IR Inten -- 5.9262 1.5730 0.0000
Raman Activ -- 0.0000 0.0000 16.7822
Depolar (P) -- 0.0000 0.0000 0.3872
Depolar (U) -- 0.0000 0.0000 0.5582
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.01 0.20 0.00
2 6 0.06 0.43 0.07 0.15 -0.04 0.03 0.05 0.33 0.00
3 1 0.00 0.00 -0.05 0.00 0.00 -0.21 0.04 0.26 0.00
4 1 -0.05 -0.20 0.05 0.15 -0.17 0.20 0.01 0.16 0.02
5 1 -0.04 0.00 -0.02 0.33 -0.02 -0.05 0.02 0.25 -0.01
6 6 -0.06 -0.43 0.07 -0.15 0.04 0.03 0.05 0.33 0.00
7 6 -0.06 -0.43 0.07 -0.15 0.04 0.03 -0.05 -0.33 0.00
8 1 0.04 0.00 -0.02 -0.33 0.02 -0.05 0.02 0.25 0.01
9 1 0.05 0.20 0.05 -0.15 0.17 0.20 0.01 0.16 -0.02
10 1 0.05 0.20 0.05 -0.15 0.17 0.20 -0.01 -0.16 0.02
11 1 0.04 0.00 -0.02 -0.33 0.02 -0.05 -0.02 -0.25 -0.01
12 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.01 -0.20 0.00
13 6 0.06 0.43 0.07 0.15 -0.04 0.03 -0.05 -0.33 0.00
14 1 0.00 0.00 -0.05 0.00 0.00 -0.21 -0.04 -0.26 0.00
15 1 -0.04 0.00 -0.02 0.33 -0.02 -0.05 -0.02 -0.25 0.01
16 1 -0.05 -0.20 0.05 0.15 -0.17 0.20 -0.01 -0.16 -0.02
4 5 6
BG BU AG
Frequencies -- 419.3186 422.1222 497.1453
Red. masses -- 4.3756 1.9983 1.8038
Frc consts -- 0.4533 0.2098 0.2627
IR Inten -- 0.0000 6.3478 0.0000
Raman Activ -- 17.1813 0.0000 3.8749
Depolar (P) -- 0.7500 0.7500 0.5411
Depolar (U) -- 0.8571 0.8571 0.7022
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00
2 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09
3 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00
4 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.03 -0.36
5 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04
6 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09
7 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09
8 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04
9 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.03 0.36
10 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.03 -0.36
11 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04
12 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00
13 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09
14 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00
15 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04
16 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.03 0.36
7 8 9
BU AG BU
Frequencies -- 528.2636 574.9572 876.1881
Red. masses -- 1.5772 2.6387 1.6036
Frc consts -- 0.2593 0.5139 0.7254
IR Inten -- 1.2951 0.0000 172.5346
Raman Activ -- 0.0000 36.3086 0.0000
Depolar (P) -- 0.7500 0.7496 0.0000
Depolar (U) -- 0.0000 0.8569 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 -0.02 -0.15 0.00
2 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 -0.01 0.04 -0.02
3 1 0.06 0.36 0.00 0.13 0.58 0.00 0.18 0.33 0.00
4 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 -0.03 -0.14 0.03
5 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 0.12 0.36 0.03
6 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 -0.01 0.04 0.02
7 6 0.00 -0.05 -0.07 0.09 0.06 0.05 -0.01 0.04 0.02
8 1 0.24 0.00 0.03 0.02 -0.06 0.01 0.12 0.36 -0.03
9 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 -0.03 -0.14 -0.03
10 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 -0.03 -0.14 -0.03
11 1 0.24 0.00 0.03 -0.02 0.06 -0.01 0.12 0.36 -0.03
12 6 -0.05 0.10 0.00 0.01 -0.22 0.00 -0.02 -0.15 0.00
13 6 0.00 -0.05 0.07 0.09 0.06 -0.05 -0.01 0.04 -0.02
14 1 0.06 0.36 0.00 -0.13 -0.58 0.00 0.18 0.33 0.00
15 1 0.24 0.00 -0.03 -0.02 0.06 0.01 0.12 0.36 0.03
16 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 -0.03 -0.14 0.03
10 11 12
AG AU BG
Frequencies -- 876.7018 905.3348 909.7032
Red. masses -- 1.3911 1.1819 1.1450
Frc consts -- 0.6300 0.5708 0.5583
IR Inten -- 0.0000 30.3235 0.0000
Raman Activ -- 9.7473 0.0000 0.7447
Depolar (P) -- 0.7212 0.7412 0.7500
Depolar (U) -- 0.8380 0.8514 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.02
2 6 0.02 -0.01 0.04 -0.01 -0.02 0.04 0.04 -0.02 0.03
3 1 -0.16 -0.41 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06
4 1 0.04 0.14 -0.06 -0.05 -0.18 -0.03 0.08 0.29 -0.20
5 1 -0.16 -0.31 0.02 -0.17 -0.42 -0.02 -0.26 -0.20 0.11
6 6 0.02 -0.01 -0.04 0.01 0.02 0.04 -0.04 0.02 0.03
7 6 -0.02 0.01 0.04 0.01 0.02 0.04 0.04 -0.02 -0.03
8 1 -0.16 -0.31 -0.02 0.17 0.42 -0.02 0.26 0.20 0.11
9 1 0.04 0.14 0.06 0.05 0.18 -0.03 -0.08 -0.29 -0.20
10 1 -0.04 -0.14 -0.06 0.05 0.18 -0.03 0.08 0.29 0.20
11 1 0.16 0.31 0.02 0.17 0.42 -0.02 -0.26 -0.20 -0.11
12 6 -0.05 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02
13 6 -0.02 0.01 -0.04 -0.01 -0.02 0.04 -0.04 0.02 -0.03
14 1 0.16 0.41 0.00 0.00 0.00 -0.11 0.00 0.00 0.06
15 1 0.16 0.31 -0.02 -0.17 -0.42 -0.02 0.26 0.20 -0.11
16 1 -0.04 -0.14 0.06 -0.05 -0.18 -0.03 -0.08 -0.29 0.20
13 14 15
AU AG BU
Frequencies -- 1019.2306 1086.9564 1097.0215
Red. masses -- 1.2975 1.9485 1.2734
Frc consts -- 0.7942 1.3564 0.9029
IR Inten -- 3.4469 0.0000 38.2824
Raman Activ -- 0.0000 36.7458 0.0000
Depolar (P) -- 0.0000 0.1282 0.7500
Depolar (U) -- 0.0000 0.2272 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.02 0.00 -0.10 0.00 0.03 0.04 0.00
2 6 0.08 0.00 0.01 0.02 0.03 0.12 -0.02 0.01 -0.06
3 1 0.00 0.00 -0.20 0.19 0.33 0.00 -0.16 -0.42 0.00
4 1 0.10 0.23 -0.29 -0.01 -0.02 -0.09 -0.05 -0.24 0.08
5 1 -0.23 -0.01 0.15 -0.28 -0.14 0.22 0.20 0.11 -0.14
6 6 -0.08 0.00 0.01 0.02 0.03 -0.12 -0.02 0.01 0.06
7 6 -0.08 0.00 0.01 -0.02 -0.03 0.12 -0.02 0.01 0.06
8 1 0.23 0.01 0.15 -0.28 -0.14 -0.22 0.20 0.11 0.14
9 1 -0.10 -0.23 -0.29 -0.01 -0.02 0.09 -0.05 -0.24 -0.08
10 1 -0.10 -0.23 -0.29 0.01 0.02 -0.09 -0.05 -0.24 -0.08
11 1 0.23 0.01 0.15 0.28 0.14 0.22 0.20 0.11 0.14
12 6 0.00 0.00 0.02 0.00 0.10 0.00 0.03 0.04 0.00
13 6 0.08 0.00 0.01 -0.02 -0.03 -0.12 -0.02 0.01 -0.06
14 1 0.00 0.00 -0.20 -0.19 -0.33 0.00 -0.16 -0.42 0.00
15 1 -0.23 -0.01 0.15 0.28 0.14 -0.22 0.20 0.11 -0.14
16 1 0.10 0.23 -0.29 0.01 0.02 0.09 -0.05 -0.24 0.08
16 17 18
BG BU AU
Frequencies -- 1107.5975 1135.2771 1137.6713
Red. masses -- 1.0522 1.7034 1.0262
Frc consts -- 0.7605 1.2935 0.7826
IR Inten -- 0.0000 4.3280 2.7801
Raman Activ -- 3.5759 0.0000 0.0000
Depolar (P) -- 0.7500 0.0000 0.0000
Depolar (U) -- 0.8571 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00
2 6 0.03 -0.01 0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01
3 1 0.00 0.00 -0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16
4 1 -0.03 -0.23 -0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18
5 1 -0.09 0.26 0.16 -0.09 0.31 0.27 -0.05 0.24 0.12
6 6 -0.03 0.01 0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01
7 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01
8 1 0.09 -0.26 0.16 -0.09 0.31 -0.27 0.05 -0.24 0.12
9 1 0.03 0.23 -0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18
10 1 -0.03 -0.23 0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18
11 1 -0.09 0.26 -0.16 -0.09 0.31 -0.27 0.05 -0.24 0.12
12 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00
13 6 -0.03 0.01 -0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01
14 1 0.00 0.00 0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16
15 1 0.09 -0.26 -0.16 -0.09 0.31 0.27 -0.05 0.24 0.12
16 1 0.03 0.23 0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18
19 20 21
AG AG BG
Frequencies -- 1165.0744 1222.2102 1247.6805
Red. masses -- 1.2574 1.1711 1.2330
Frc consts -- 1.0056 1.0307 1.1309
IR Inten -- 0.0000 0.0000 0.0000
Raman Activ -- 21.0447 12.7803 7.7005
Depolar (P) -- 0.6671 0.0877 0.7500
Depolar (U) -- 0.8003 0.1612 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02
2 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 0.02 0.07 0.01
3 1 -0.05 -0.20 0.00 0.08 0.28 0.00 0.00 0.00 -0.01
4 1 0.01 0.16 0.01 0.12 0.43 -0.03 -0.05 -0.33 -0.05
5 1 0.00 0.40 0.20 0.01 -0.03 -0.02 -0.09 -0.34 -0.06
6 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 -0.02 -0.07 0.01
7 6 0.02 0.03 0.06 -0.04 0.03 -0.03 0.02 0.07 -0.01
8 1 0.00 0.40 -0.20 0.01 -0.03 0.02 0.09 0.34 -0.06
9 1 0.01 0.16 -0.01 0.12 0.43 0.03 0.05 0.33 -0.05
10 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 -0.05 -0.33 0.05
11 1 0.00 -0.40 0.20 -0.01 0.03 -0.02 -0.09 -0.34 0.06
12 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02
13 6 0.02 0.03 -0.06 -0.04 0.03 0.03 -0.02 -0.07 -0.01
14 1 0.05 0.20 0.00 -0.08 -0.28 0.00 0.00 0.00 0.01
15 1 0.00 -0.40 -0.20 -0.01 0.03 0.02 0.09 0.34 0.06
16 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 0.05 0.33 0.05
22 23 24
BU AU AG
Frequencies -- 1267.4762 1367.6775 1391.5880
Red. masses -- 1.3420 1.4594 1.8707
Frc consts -- 1.2702 1.6084 2.1344
IR Inten -- 6.1742 2.9571 0.0000
Raman Activ -- 0.0000 0.0000 23.9327
Depolar (P) -- 0.0000 0.2504 0.2118
Depolar (U) -- 0.0000 0.4004 0.3495
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00
2 6 0.02 0.07 0.04 0.06 0.01 -0.05 -0.08 0.03 0.01
3 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00
4 1 -0.07 -0.40 -0.08 0.02 -0.20 -0.19 -0.03 0.19 0.39
5 1 -0.14 -0.23 0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10
6 6 0.02 0.07 -0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01
7 6 0.02 0.07 -0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01
8 1 -0.14 -0.23 -0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10
9 1 -0.07 -0.40 0.08 -0.02 0.20 -0.19 -0.03 0.19 -0.39
10 1 -0.07 -0.40 0.08 -0.02 0.20 -0.19 0.03 -0.19 0.39
11 1 -0.14 -0.23 -0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10
12 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00
13 6 0.02 0.07 0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01
14 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00
15 1 -0.14 -0.23 0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10
16 1 -0.07 -0.40 -0.08 0.02 -0.20 -0.19 0.03 -0.19 -0.39
25 26 27
BG BU AU
Frequencies -- 1411.6790 1414.4589 1575.0813
Red. masses -- 1.3663 1.9615 1.4011
Frc consts -- 1.6042 2.3122 2.0480
IR Inten -- 0.0000 1.1657 4.9031
Raman Activ -- 26.0945 0.0000 0.0000
Depolar (P) -- 0.7500 0.7500 0.0000
Depolar (U) -- 0.8571 0.8571 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12
2 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01
3 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50
4 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14
5 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19
6 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01
7 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01
8 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19
9 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14
10 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14
11 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19
12 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12
13 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01
14 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50
15 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19
16 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14
28 29 30
BG AU BU
Frequencies -- 1605.9133 1677.6442 1679.4461
Red. masses -- 1.2448 1.4310 1.2228
Frc consts -- 1.8914 2.3729 2.0320
IR Inten -- 0.0000 0.1999 11.5728
Raman Activ -- 18.2809 0.0000 0.0000
Depolar (P) -- 0.7500 0.7462 0.0000
Depolar (U) -- 0.8571 0.8547 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 -0.02 0.00
2 6 0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06
3 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 -0.01 0.00
4 1 0.01 -0.08 0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33
5 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15
6 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06
7 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06
8 1 0.29 -0.07 0.19 0.29 0.01 0.08 0.32 -0.07 0.15
9 1 -0.01 0.08 0.26 -0.03 0.11 0.34 -0.04 0.07 0.33
10 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 -0.04 0.07 0.33
11 1 -0.29 0.07 -0.19 0.29 0.01 0.08 0.32 -0.07 0.15
12 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 -0.02 0.00
13 6 -0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06
14 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 -0.01 0.00
15 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15
16 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33
31 32 33
AG BG BU
Frequencies -- 1680.6745 1731.6965 3299.0744
Red. masses -- 1.2182 2.5111 1.0603
Frc consts -- 2.0274 4.4367 6.7995
IR Inten -- 0.0000 0.0000 19.1253
Raman Activ -- 18.7598 3.2777 0.0000
Depolar (P) -- 0.7471 0.7500 0.7500
Depolar (U) -- 0.8552 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.02 0.00 0.00 0.00 0.20 0.02 -0.01 0.00
2 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 0.01 0.00 -0.03
3 1 -0.03 0.02 0.00 0.00 0.00 -0.34 -0.26 0.11 0.00
4 1 0.05 -0.07 0.32 0.06 -0.04 0.32 -0.26 0.05 0.01
5 1 -0.33 0.06 0.15 -0.22 0.03 0.02 0.16 -0.11 0.32
6 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 0.01 0.00 0.03
7 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 0.01 0.00 0.03
8 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 0.16 -0.11 -0.32
9 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 -0.26 0.05 -0.01
10 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 -0.26 0.05 -0.01
11 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 0.16 -0.11 -0.32
12 6 0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 -0.01 0.00
13 6 -0.03 0.01 0.06 -0.03 0.02 0.11 0.01 0.00 -0.03
14 1 0.03 -0.02 0.00 0.00 0.00 0.34 -0.26 0.11 0.00
15 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 0.16 -0.11 0.32
16 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 -0.26 0.05 0.01
34 35 36
BG AG AU
Frequencies -- 3299.5008 3303.8993 3305.8561
Red. masses -- 1.0588 1.0632 1.0571
Frc consts -- 6.7917 6.8380 6.8065
IR Inten -- 0.0000 0.0000 42.1245
Raman Activ -- 48.6633 150.2310 0.0000
Depolar (P) -- 0.7500 0.2641 0.1554
Depolar (U) -- 0.8571 0.4178 0.2690
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00
2 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.02 0.00 -0.03
3 1 0.00 0.00 0.00 0.35 -0.14 0.00 0.00 0.00 0.00
4 1 0.32 -0.06 -0.01 0.23 -0.04 -0.01 -0.33 0.06 0.02
5 1 -0.17 0.11 -0.32 -0.15 0.10 -0.29 0.16 -0.11 0.31
6 6 0.01 0.00 0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03
7 6 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03
8 1 0.17 -0.11 -0.32 -0.15 0.10 0.29 -0.16 0.11 0.31
9 1 -0.32 0.06 -0.01 0.23 -0.04 0.01 0.33 -0.06 0.02
10 1 0.32 -0.06 0.01 -0.23 0.04 -0.01 0.33 -0.06 0.02
11 1 -0.17 0.11 0.32 0.15 -0.10 -0.29 -0.16 0.11 0.31
12 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00
13 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03
14 1 0.00 0.00 0.00 -0.35 0.14 0.00 0.00 0.00 0.00
15 1 0.17 -0.11 0.32 0.15 -0.10 0.29 0.16 -0.11 0.31
16 1 -0.32 0.06 0.01 -0.23 0.04 0.01 -0.33 0.06 0.02
37 38 39
BU AG AU
Frequencies -- 3316.8177 3319.3626 3372.2476
Red. masses -- 1.0878 1.0838 1.1146
Frc consts -- 7.0510 7.0355 7.4682
IR Inten -- 26.4775 0.0000 6.3206
Raman Activ -- 0.0000 318.7960 0.0000
Depolar (P) -- 0.7500 0.1430 0.7487
Depolar (U) -- 0.8571 0.2502 0.8563
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00
2 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02
3 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00
4 1 -0.21 0.04 0.01 -0.26 0.05 0.01 -0.36 0.06 0.03
5 1 0.04 -0.02 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29
6 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02
7 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02
8 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29
9 1 -0.21 0.04 -0.01 -0.26 0.05 -0.01 0.36 -0.06 0.03
10 1 -0.21 0.04 -0.01 0.26 -0.05 0.01 0.36 -0.06 0.03
11 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29
12 6 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00
13 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02
14 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00
15 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29
16 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 -0.36 0.06 0.03
40 41 42
AG BG BU
Frequencies -- 3377.8997 3378.2266 3382.7634
Red. masses -- 1.1146 1.1136 1.1122
Frc consts -- 7.4929 7.4877 7.4984
IR Inten -- 0.0000 0.0000 43.3244
Raman Activ -- 125.1749 93.2739 0.0000
Depolar (P) -- 0.6413 0.7500 0.7500
Depolar (U) -- 0.7814 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
2 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02
3 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00
4 1 0.35 -0.06 -0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03
5 1 0.14 -0.10 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27
6 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02
7 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02
8 1 0.14 -0.10 -0.28 -0.13 0.10 0.28 -0.13 0.09 0.27
9 1 0.35 -0.06 0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03
10 1 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03
11 1 -0.14 0.10 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27
12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
13 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02
14 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00
15 1 -0.14 0.10 -0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27
16 1 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 0.06 0.03
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 393.09379 447.36256 730.09899
X 0.02252 0.00000 0.99975
Y 0.99975 0.00000 -0.02252
Z 0.00000 1.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 2.
Rotational temperatures (Kelvin) 0.22034 0.19361 0.11863
Rotational constants (GHZ): 4.59112 4.03418 2.47191
1 imaginary frequencies ignored.
Zero-point vibrational energy 400708.4 (Joules/Mol)
95.77162 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 301.64 569.95 603.31 607.34 715.28
(Kelvin) 760.05 827.23 1260.64 1261.38 1302.57
1308.86 1466.44 1563.89 1578.37 1593.58
1633.41 1636.85 1676.28 1758.49 1795.13
1823.61 1967.78 2002.18 2031.09 2035.09
2266.19 2310.55 2413.75 2416.35 2418.11
2491.52 4746.63 4747.24 4753.57 4756.38
4772.15 4775.82 4851.91 4860.04 4860.51
4867.04
Zero-point correction= 0.152622 (Hartree/Particle)
Thermal correction to Energy= 0.157980
Thermal correction to Enthalpy= 0.158925
Thermal correction to Gibbs Free Energy= 0.124771
Sum of electronic and zero-point Energies= -231.466700
Sum of electronic and thermal Energies= -231.461342
Sum of electronic and thermal Enthalpies= -231.460398
Sum of electronic and thermal Free Energies= -231.494551
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 99.134 20.846 71.882
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 24.977
Vibrational 97.357 14.884 7.776
Vibration 1 0.642 1.826 2.047
Vibration 2 0.763 1.478 0.977
Vibration 3 0.782 1.428 0.894
Vibration 4 0.784 1.422 0.885
Vibration 5 0.853 1.256 0.665
Vibration 6 0.883 1.187 0.591
Vibration 7 0.931 1.085 0.495
Q Log10(Q) Ln(Q)
Total Bot 0.406777D-57 -57.390644 -132.146841
Total V=0 0.646183D+13 12.810355 29.496933
Vib (Bot) 0.217007D-69 -69.663527 -160.406198
Vib (Bot) 1 0.947516D+00 -0.023413 -0.053911
Vib (Bot) 2 0.451206D+00 -0.345625 -0.795831
Vib (Bot) 3 0.418967D+00 -0.377820 -0.869962
Vib (Bot) 4 0.415293D+00 -0.381646 -0.878772
Vib (Bot) 5 0.331430D+00 -0.479608 -1.104337
Vib (Bot) 6 0.303234D+00 -0.518222 -1.193250
Vib (Bot) 7 0.266369D+00 -0.574516 -1.322871
Vib (V=0) 0.344725D+01 0.537473 1.237577
Vib (V=0) 1 0.157135D+01 0.196272 0.451934
Vib (V=0) 2 0.117349D+01 0.069479 0.159981
Vib (V=0) 3 0.115233D+01 0.061577 0.141785
Vib (V=0) 4 0.114998D+01 0.060689 0.139741
Vib (V=0) 5 0.109987D+01 0.041342 0.095194
Vib (V=0) 6 0.108477D+01 0.035336 0.081364
Vib (V=0) 7 0.106653D+01 0.027972 0.064407
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.641335D+05 4.807085 11.068723
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000116179 -0.000004540 0.000080143
2 6 -0.000059583 -0.000047219 -0.000084694
3 1 -0.000011443 -0.000004928 -0.000007856
4 1 0.000004622 0.000015634 0.000025482
5 1 0.000022739 0.000012207 0.000017770
6 6 -0.000100650 -0.000046803 -0.000025137
7 6 0.000100650 0.000046803 0.000025137
8 1 0.000024773 0.000012187 0.000014821
9 1 0.000025562 0.000015421 -0.000004886
10 1 -0.000025562 -0.000015421 0.000004886
11 1 -0.000024773 -0.000012187 -0.000014821
12 6 -0.000116179 0.000004540 -0.000080143
13 6 0.000059583 0.000047219 0.000084694
14 1 0.000011443 0.000004928 0.000007856
15 1 -0.000022739 -0.000012207 -0.000017770
16 1 -0.000004622 -0.000015634 -0.000025482
-------------------------------------------------------------------
Cartesian Forces: Max 0.000116179 RMS 0.000045578
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000036822 RMS 0.000017070
Search for a saddle point.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.27713 0.00750 0.00888 0.01579 0.01603
Eigenvalues --- 0.01703 0.02539 0.02689 0.02833 0.02950
Eigenvalues --- 0.03103 0.03645 0.03928 0.04884 0.05163
Eigenvalues --- 0.05731 0.07223 0.07922 0.08188 0.08293
Eigenvalues --- 0.08516 0.08847 0.09577 0.14234 0.14937
Eigenvalues --- 0.15561 0.16625 0.29224 0.38966 0.39050
Eigenvalues --- 0.39053 0.39119 0.39255 0.39438 0.39639
Eigenvalues --- 0.39753 0.39755 0.39913 0.46487 0.47670
Eigenvalues --- 0.53266 0.59814
Eigenvectors required to have negative eigenvalues:
A18 A6 A10 A25 R1
1 0.25432 0.25432 -0.25432 -0.25432 0.24281
R12 R13 R3 A21 A5
1 0.24281 -0.24281 -0.24281 -0.15555 -0.15555
Angle between quadratic step and forces= 46.59 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00025064 RMS(Int)= 0.00000018
Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010
ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534
R2 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306
R3 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534
R4 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R5 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R6 5.94547 -0.00002 0.00000 0.00087 0.00087 5.94634
R7 5.94547 -0.00002 0.00000 0.00087 0.00087 5.94634
R8 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R10 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R11 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R12 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534
R13 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534
R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306
R15 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333
R16 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
A1 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283
A2 2.10277 0.00004 0.00000 0.00038 0.00038 2.10314
A3 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283
A4 2.07432 0.00002 0.00000 0.00043 0.00043 2.07474
A5 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707
A6 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778
A7 1.98638 -0.00001 0.00000 0.00014 0.00014 1.98651
A8 1.69428 0.00002 0.00000 0.00010 0.00010 1.69437
A9 2.45498 -0.00002 0.00000 -0.00065 -0.00065 2.45433
A10 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778
A11 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707
A12 2.07432 0.00002 0.00000 0.00043 0.00043 2.07474
A13 2.45498 -0.00002 0.00000 -0.00065 -0.00065 2.45433
A14 1.69428 0.00002 0.00000 0.00010 0.00010 1.69437
A15 1.98638 -0.00001 0.00000 0.00014 0.00014 1.98651
A16 1.69428 0.00002 0.00000 0.00010 0.00010 1.69437
A17 2.45498 -0.00002 0.00000 -0.00065 -0.00065 2.45433
A18 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778
A19 1.98638 -0.00001 0.00000 0.00014 0.00014 1.98651
A20 2.07432 0.00002 0.00000 0.00043 0.00043 2.07474
A21 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707
A22 2.10277 0.00004 0.00000 0.00038 0.00038 2.10314
A23 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283
A24 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283
A25 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778
A26 2.45498 -0.00002 0.00000 -0.00065 -0.00065 2.45433
A27 1.69428 0.00002 0.00000 0.00010 0.00010 1.69437
A28 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707
A29 2.07432 0.00002 0.00000 0.00043 0.00043 2.07474
A30 1.98638 -0.00001 0.00000 0.00014 0.00014 1.98651
D1 2.87089 0.00001 0.00000 0.00014 0.00014 2.87103
D2 0.31661 -0.00003 0.00000 -0.00105 -0.00105 0.31556
D3 -2.02375 0.00001 0.00000 -0.00021 -0.00021 -2.02396
D4 -0.62598 0.00003 0.00000 0.00094 0.00094 -0.62503
D5 3.10293 -0.00001 0.00000 -0.00025 -0.00025 3.10268
D6 0.76257 0.00002 0.00000 0.00059 0.00059 0.76316
D7 -0.76257 -0.00002 0.00000 -0.00059 -0.00059 -0.76316
D8 -3.10293 0.00001 0.00000 0.00025 0.00025 -3.10268
D9 0.62598 -0.00003 0.00000 -0.00094 -0.00094 0.62503
D10 2.02375 -0.00001 0.00000 0.00021 0.00021 2.02396
D11 -0.31661 0.00003 0.00000 0.00105 0.00105 -0.31556
D12 -2.87089 -0.00001 0.00000 -0.00014 -0.00014 -2.87103
D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D14 -1.43564 -0.00001 0.00000 0.00012 0.00012 -1.43552
D15 1.05114 -0.00001 0.00000 -0.00051 -0.00051 1.05064
D16 -1.05114 0.00001 0.00000 0.00051 0.00051 -1.05064
D17 0.65480 0.00001 0.00000 0.00063 0.00063 0.65543
D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 1.43564 0.00001 0.00000 -0.00012 -0.00012 1.43552
D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D21 -0.65480 -0.00001 0.00000 -0.00063 -0.00063 -0.65543
D22 -1.05114 0.00001 0.00000 0.00051 0.00051 -1.05064
D23 1.43564 0.00001 0.00000 -0.00012 -0.00012 1.43552
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 0.65480 0.00001 0.00000 0.00063 0.00063 0.65543
D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D27 -1.43564 -0.00001 0.00000 0.00012 0.00012 -1.43552
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 -0.65480 -0.00001 0.00000 -0.00063 -0.00063 -0.65543
D30 1.05114 -0.00001 0.00000 -0.00051 -0.00051 1.05064
D31 0.76257 0.00002 0.00000 0.00059 0.00059 0.76316
D32 -2.02375 0.00001 0.00000 -0.00021 -0.00021 -2.02396
D33 -0.62598 0.00003 0.00000 0.00094 0.00094 -0.62503
D34 2.87089 0.00001 0.00000 0.00014 0.00014 2.87103
D35 3.10293 -0.00001 0.00000 -0.00025 -0.00025 3.10268
D36 0.31661 -0.00003 0.00000 -0.00105 -0.00105 0.31556
D37 -0.76257 -0.00002 0.00000 -0.00059 -0.00059 -0.76316
D38 -3.10293 0.00001 0.00000 0.00025 0.00025 -3.10268
D39 0.62598 -0.00003 0.00000 -0.00094 -0.00094 0.62503
D40 2.02375 -0.00001 0.00000 0.00021 0.00021 2.02396
D41 -0.31661 0.00003 0.00000 0.00105 0.00105 -0.31556
D42 -2.87089 -0.00001 0.00000 -0.00014 -0.00014 -2.87103
Item Value Threshold Converged?
Maximum Force 0.000037 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000669 0.001800 YES
RMS Displacement 0.000251 0.001200 YES
Predicted change in Energy=-2.287722D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3894 -DE/DX = 0.0 !
! R2 R(1,3) 1.0759 -DE/DX = 0.0 !
! R3 R(1,6) 1.3894 -DE/DX = 0.0 !
! R4 R(2,4) 1.0743 -DE/DX = 0.0 !
! R5 R(2,5) 1.076 -DE/DX = 0.0 !
! R6 R(2,13) 3.1462 -DE/DX = 0.0 !
! R7 R(6,7) 3.1462 -DE/DX = 0.0 !
! R8 R(6,8) 1.076 -DE/DX = 0.0 !
! R9 R(6,9) 1.0743 -DE/DX = 0.0 !
! R10 R(7,10) 1.0743 -DE/DX = 0.0 !
! R11 R(7,11) 1.076 -DE/DX = 0.0 !
! R12 R(7,12) 1.3894 -DE/DX = 0.0 !
! R13 R(12,13) 1.3894 -DE/DX = 0.0 !
! R14 R(12,14) 1.0759 -DE/DX = 0.0 !
! R15 R(13,15) 1.076 -DE/DX = 0.0 !
! R16 R(13,16) 1.0743 -DE/DX = 0.0 !
! A1 A(2,1,3) 118.1947 -DE/DX = 0.0 !
! A2 A(2,1,6) 120.4796 -DE/DX = 0.0 !
! A3 A(3,1,6) 118.1947 -DE/DX = 0.0 !
! A4 A(1,2,4) 118.8496 -DE/DX = 0.0 !
! A5 A(1,2,5) 119.0041 -DE/DX = 0.0 !
! A6 A(1,2,13) 57.7559 -DE/DX = 0.0 !
! A7 A(4,2,5) 113.8109 -DE/DX = 0.0 !
! A8 A(4,2,13) 97.0748 -DE/DX = 0.0 !
! A9 A(5,2,13) 140.6601 -DE/DX = 0.0 !
! A10 A(1,6,7) 57.7559 -DE/DX = 0.0 !
! A11 A(1,6,8) 119.0041 -DE/DX = 0.0 !
! A12 A(1,6,9) 118.8496 -DE/DX = 0.0 !
! A13 A(7,6,8) 140.6601 -DE/DX = 0.0 !
! A14 A(7,6,9) 97.0748 -DE/DX = 0.0 !
! A15 A(8,6,9) 113.8109 -DE/DX = 0.0 !
! A16 A(6,7,10) 97.0748 -DE/DX = 0.0 !
! A17 A(6,7,11) 140.6601 -DE/DX = 0.0 !
! A18 A(6,7,12) 57.7559 -DE/DX = 0.0 !
! A19 A(10,7,11) 113.8109 -DE/DX = 0.0 !
! A20 A(10,7,12) 118.8496 -DE/DX = 0.0 !
! A21 A(11,7,12) 119.0041 -DE/DX = 0.0 !
! A22 A(7,12,13) 120.4796 -DE/DX = 0.0 !
! A23 A(7,12,14) 118.1947 -DE/DX = 0.0 !
! A24 A(13,12,14) 118.1947 -DE/DX = 0.0 !
! A25 A(2,13,12) 57.7559 -DE/DX = 0.0 !
! A26 A(2,13,15) 140.6601 -DE/DX = 0.0 !
! A27 A(2,13,16) 97.0748 -DE/DX = 0.0 !
! A28 A(12,13,15) 119.0041 -DE/DX = 0.0 !
! A29 A(12,13,16) 118.8496 -DE/DX = 0.0 !
! A30 A(15,13,16) 113.8109 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 164.49 -DE/DX = 0.0 !
! D2 D(3,1,2,5) 18.1406 -DE/DX = 0.0 !
! D3 D(3,1,2,13) -115.9522 -DE/DX = 0.0 !
! D4 D(6,1,2,4) -35.8658 -DE/DX = 0.0 !
! D5 D(6,1,2,5) 177.7847 -DE/DX = 0.0 !
! D6 D(6,1,2,13) 43.6919 -DE/DX = 0.0 !
! D7 D(2,1,6,7) -43.6919 -DE/DX = 0.0 !
! D8 D(2,1,6,8) -177.7847 -DE/DX = 0.0 !
! D9 D(2,1,6,9) 35.8658 -DE/DX = 0.0 !
! D10 D(3,1,6,7) 115.9522 -DE/DX = 0.0 !
! D11 D(3,1,6,8) -18.1406 -DE/DX = 0.0 !
! D12 D(3,1,6,9) -164.49 -DE/DX = 0.0 !
! D13 D(1,2,13,12) 180.0 -DE/DX = 0.0 !
! D14 D(1,2,13,15) -82.2563 -DE/DX = 0.0 !
! D15 D(1,2,13,16) 60.2261 -DE/DX = 0.0 !
! D16 D(4,2,13,12) -60.2261 -DE/DX = 0.0 !
! D17 D(4,2,13,15) 37.5175 -DE/DX = 0.0 !
! D18 D(4,2,13,16) -180.0 -DE/DX = 0.0 !
! D19 D(5,2,13,12) 82.2563 -DE/DX = 0.0 !
! D20 D(5,2,13,15) 180.0 -DE/DX = 0.0 !
! D21 D(5,2,13,16) -37.5175 -DE/DX = 0.0 !
! D22 D(1,6,7,10) -60.2261 -DE/DX = 0.0 !
! D23 D(1,6,7,11) 82.2563 -DE/DX = 0.0 !
! D24 D(1,6,7,12) 180.0 -DE/DX = 0.0 !
! D25 D(8,6,7,10) 37.5175 -DE/DX = 0.0 !
! D26 D(8,6,7,11) -180.0 -DE/DX = 0.0 !
! D27 D(8,6,7,12) -82.2563 -DE/DX = 0.0 !
! D28 D(9,6,7,10) 180.0 -DE/DX = 0.0 !
! D29 D(9,6,7,11) -37.5175 -DE/DX = 0.0 !
! D30 D(9,6,7,12) 60.2261 -DE/DX = 0.0 !
! D31 D(6,7,12,13) 43.6919 -DE/DX = 0.0 !
! D32 D(6,7,12,14) -115.9522 -DE/DX = 0.0 !
! D33 D(10,7,12,13) -35.8658 -DE/DX = 0.0 !
! D34 D(10,7,12,14) 164.49 -DE/DX = 0.0 !
! D35 D(11,7,12,13) 177.7847 -DE/DX = 0.0 !
! D36 D(11,7,12,14) 18.1406 -DE/DX = 0.0 !
! D37 D(7,12,13,2) -43.6919 -DE/DX = 0.0 !
! D38 D(7,12,13,15) -177.7847 -DE/DX = 0.0 !
! D39 D(7,12,13,16) 35.8658 -DE/DX = 0.0 !
! D40 D(14,12,13,2) 115.9522 -DE/DX = 0.0 !
! D41 D(14,12,13,15) -18.1406 -DE/DX = 0.0 !
! D42 D(14,12,13,16) -164.49 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW.
HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 16:56:03 2013.