Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- Endo TS B3LYP ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98961 -1.3565 0.29155 C -0.59997 -0.70295 1.4529 C -0.60075 0.70499 1.45211 C -0.99169 1.35689 0.29042 C 0.62248 0.69889 -0.95652 C 0.62257 -0.70047 -0.95501 H -0.83759 2.4302 0.18745 H -0.83506 -2.42998 0.19039 C -2.08166 0.77032 -0.57456 H -3.05551 1.13535 -0.18295 C -2.08051 -0.77223 -0.57396 H -2.0194 1.1557 -1.60905 H -3.05382 -1.13844 -0.18214 H -2.01759 -1.15829 -1.60816 H -0.13803 -1.24769 2.27099 H -0.13912 1.25108 2.2695 O 1.7489 1.16445 -0.24493 O 1.74969 -1.16406 -0.24282 H 0.29433 1.41304 -1.6873 H 0.29594 -1.41578 -1.68547 C 2.4041 0.00088 0.32808 H 3.44963 0.00094 -0.0045 H 2.23785 0.00188 1.41327 Add virtual bond connecting atoms C5 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1432 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.4116 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.0733 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5426 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 97.5541 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1164 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 120.0004 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 98.1097 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 95.2624 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 115.5038 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0404 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.8884 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.1495 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0472 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 120.1441 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.8893 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 97.5036 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 120.1317 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 120.0118 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 98.1042 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 95.2272 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 115.5151 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.8449 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 101.9167 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 87.7983 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.2245 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 131.7744 calculate D2E/DX2 analytically ! ! A24 A(17,5,19) 111.5833 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.8789 calculate D2E/DX2 analytically ! ! A26 A(1,6,18) 101.9397 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 87.8723 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 109.2091 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 131.7378 calculate D2E/DX2 analytically ! ! A30 A(18,6,20) 111.5615 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 107.6428 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 112.8103 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 111.0936 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 109.2071 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 105.3405 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 110.418 calculate D2E/DX2 analytically ! ! A37 A(1,11,9) 112.8087 calculate D2E/DX2 analytically ! ! A38 A(1,11,13) 107.6448 calculate D2E/DX2 analytically ! ! A39 A(1,11,14) 111.0925 calculate D2E/DX2 analytically ! ! A40 A(9,11,13) 109.2094 calculate D2E/DX2 analytically ! ! A41 A(9,11,14) 110.4156 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 105.3416 calculate D2E/DX2 analytically ! ! A43 A(5,17,21) 107.1304 calculate D2E/DX2 analytically ! ! A44 A(6,18,21) 107.1307 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.0658 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 108.7097 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 108.0673 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 108.7175 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.1179 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -103.9106 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 169.0891 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,15) 0.0607 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -35.4499 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 155.5217 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -57.2659 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,18) 57.6679 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) 169.262 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -179.2822 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,18) -64.3484 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,20) 47.2457 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) 63.9815 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,18) 178.9152 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,20) -69.4906 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,9) 33.7174 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -86.8344 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 158.3145 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,9) -68.1484 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,13) 171.2998 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,14) 56.4487 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,9) -169.7379 calculate D2E/DX2 analytically ! ! D23 D(8,1,11,13) 69.7102 calculate D2E/DX2 analytically ! ! D24 D(8,1,11,14) -45.1408 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0315 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) -169.0943 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 169.144 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0183 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -65.0926 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) -169.0299 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) 35.4055 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 103.9484 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) 0.0111 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,9) -155.5535 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 57.2521 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -57.6754 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -169.275 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) 179.2703 calculate D2E/DX2 analytically ! ! D39 D(7,4,5,17) 64.3429 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,19) -47.2568 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,6) -63.99 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,17) -178.9175 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,19) 69.4829 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) 86.8422 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,11) -33.7064 calculate D2E/DX2 analytically ! ! D46 D(3,4,9,12) -158.3087 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) -171.3703 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,11) 68.0811 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,12) -56.5212 calculate D2E/DX2 analytically ! ! D50 D(7,4,9,10) -69.8024 calculate D2E/DX2 analytically ! ! D51 D(7,4,9,11) 169.6489 calculate D2E/DX2 analytically ! ! D52 D(7,4,9,12) 45.0467 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0072 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -110.0276 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 103.6292 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,1) 110.0058 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) -0.0289 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,20) -146.3721 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -103.4938 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,18) 146.4714 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,20) 0.1282 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,21) 108.403 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,21) -5.5056 calculate D2E/DX2 analytically ! ! D64 D(19,5,17,21) -159.2323 calculate D2E/DX2 analytically ! ! D65 D(1,6,18,21) -108.4002 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,21) 5.5518 calculate D2E/DX2 analytically ! ! D67 D(20,6,18,21) 159.1494 calculate D2E/DX2 analytically ! ! D68 D(4,9,11,1) 0.0006 calculate D2E/DX2 analytically ! ! D69 D(4,9,11,13) 119.6532 calculate D2E/DX2 analytically ! ! D70 D(4,9,11,14) -124.9659 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,1) -119.649 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,13) 0.0036 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,14) 115.3846 calculate D2E/DX2 analytically ! ! D74 D(12,9,11,1) 124.9714 calculate D2E/DX2 analytically ! ! D75 D(12,9,11,13) -115.376 calculate D2E/DX2 analytically ! ! D76 D(12,9,11,14) 0.005 calculate D2E/DX2 analytically ! ! D77 D(5,17,21,18) 8.737 calculate D2E/DX2 analytically ! ! D78 D(5,17,21,22) 124.6387 calculate D2E/DX2 analytically ! ! D79 D(5,17,21,23) -108.2415 calculate D2E/DX2 analytically ! ! D80 D(6,18,21,17) -8.7542 calculate D2E/DX2 analytically ! ! D81 D(6,18,21,22) -124.6548 calculate D2E/DX2 analytically ! ! D82 D(6,18,21,23) 108.2192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -0.989614 -1.356504 0.291547 2 6 0 -0.599973 -0.702950 1.452899 3 6 0 -0.600753 0.704991 1.452108 4 6 0 -0.991694 1.356890 0.290419 5 6 0 0.622479 0.698887 -0.956517 6 6 0 0.622572 -0.700468 -0.955012 7 1 0 -0.837587 2.430201 0.187448 8 1 0 -0.835055 -2.429981 0.190394 9 6 0 -2.081658 0.770322 -0.574562 10 1 0 -3.055505 1.135351 -0.182951 11 6 0 -2.080514 -0.772234 -0.573961 12 1 0 -2.019398 1.155704 -1.609049 13 1 0 -3.053815 -1.138438 -0.182138 14 1 0 -2.017591 -1.158286 -1.608155 15 1 0 -0.138028 -1.247689 2.270989 16 1 0 -0.139116 1.251083 2.269500 17 8 0 1.748897 1.164445 -0.244932 18 8 0 1.749687 -1.164057 -0.242822 19 1 0 0.294331 1.413037 -1.687299 20 1 0 0.295939 -1.415783 -1.685469 21 6 0 2.404100 0.000880 0.328077 22 1 0 3.449632 0.000937 -0.004499 23 1 0 2.237847 0.001882 1.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388413 0.000000 3 C 2.397473 1.407941 0.000000 4 C 2.713395 2.397446 1.388283 0.000000 5 C 2.895020 3.043817 2.701446 2.143215 0.000000 6 C 2.140896 2.700492 3.044021 2.896494 1.399356 7 H 3.791185 3.387398 2.152163 1.089196 2.537301 8 H 1.089254 2.152166 3.387458 3.791429 3.637255 9 C 2.542851 2.911446 2.510924 1.510058 2.731913 10 H 3.271452 3.476348 2.980677 2.128961 3.783711 11 C 1.510145 2.510969 2.911502 2.542804 3.101083 12 H 3.314198 3.852906 3.403877 2.169016 2.759347 13 H 2.129050 2.980660 3.476565 3.271439 4.182172 14 H 2.169077 3.403972 3.852848 3.314085 3.292976 15 H 2.157598 1.086004 2.167404 3.381602 3.845039 16 H 3.381591 2.167365 1.086027 2.157509 3.360377 17 O 3.760643 3.447751 2.934604 2.799013 1.411352 18 O 2.797563 2.934108 3.448289 3.762272 2.291401 19 H 3.637953 3.890761 3.340416 2.359742 1.073189 20 H 2.358973 3.340680 3.891803 3.640034 2.260493 21 C 3.655287 3.284061 3.284564 3.656720 2.304684 22 H 4.651580 4.361051 4.361538 4.653059 3.063701 23 H 3.676953 2.924309 2.924640 3.677877 2.951463 6 7 8 9 10 6 C 0.000000 7 H 3.638457 0.000000 8 H 2.535320 4.860184 0.000000 9 C 3.101746 2.209880 3.518681 0.000000 10 H 4.182650 2.594801 4.216797 1.111298 0.000000 11 C 2.730755 3.518551 2.209871 1.542557 2.177700 12 H 3.294411 2.499684 4.183037 1.105694 1.762863 13 H 3.782192 4.217042 2.594178 2.177717 2.273790 14 H 2.758016 4.182564 2.500076 2.189052 2.892964 15 H 3.359322 4.284554 2.492496 3.993398 4.495817 16 H 3.845283 2.492613 4.284536 3.477541 3.812248 17 O 2.291445 2.911871 4.448170 3.864860 4.804890 18 O 1.411566 4.449473 2.910521 4.304774 5.327357 19 H 2.260728 2.414651 4.423803 2.701220 3.682604 20 H 1.073281 4.425414 2.413837 3.415573 4.471915 21 C 2.304788 4.053383 4.052181 4.639916 5.599595 22 H 3.063937 4.931370 4.930100 5.613563 6.605721 23 H 2.951471 4.105810 4.105133 4.816649 5.643781 11 12 13 14 15 11 C 0.000000 12 H 2.189084 0.000000 13 H 1.111281 2.892954 0.000000 14 H 1.105691 2.313991 1.762861 0.000000 15 H 3.477506 4.936653 3.812031 4.311439 0.000000 16 H 3.993508 4.311345 4.496199 4.936591 2.498773 17 O 4.303879 4.007610 5.326655 4.630323 3.963425 18 O 3.864404 4.631832 4.803954 4.007063 3.144791 19 H 3.413916 2.329310 4.470527 3.458750 4.788992 20 H 2.701321 3.461094 3.682089 2.329099 3.983735 21 C 4.639304 4.965220 5.598857 4.964274 3.434566 22 H 5.612895 5.815355 6.604889 5.814296 4.428117 23 H 4.816284 5.346950 5.643346 5.346379 2.818135 16 17 18 19 20 16 H 0.000000 17 O 3.145547 0.000000 18 O 3.963867 2.328503 0.000000 19 H 3.983763 2.063488 3.293325 0.000000 20 H 4.789909 3.292994 2.063487 2.828821 0.000000 21 C 3.435124 1.453105 1.453018 3.241458 3.241241 22 H 4.428662 2.074622 2.074565 3.844706 3.844286 23 H 2.818436 2.083331 2.083354 3.922010 3.922115 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989614 1.356504 0.291547 2 6 0 0.599973 0.702950 1.452899 3 6 0 0.600753 -0.704991 1.452108 4 6 0 0.991694 -1.356890 0.290419 5 6 0 -0.622479 -0.698887 -0.956517 6 6 0 -0.622572 0.700468 -0.955012 7 1 0 0.837587 -2.430201 0.187448 8 1 0 0.835055 2.429981 0.190394 9 6 0 2.081658 -0.770322 -0.574562 10 1 0 3.055505 -1.135351 -0.182951 11 6 0 2.080514 0.772234 -0.573961 12 1 0 2.019398 -1.155704 -1.609049 13 1 0 3.053815 1.138438 -0.182138 14 1 0 2.017591 1.158286 -1.608155 15 1 0 0.138028 1.247689 2.270989 16 1 0 0.139116 -1.251083 2.269500 17 8 0 -1.748897 -1.164445 -0.244932 18 8 0 -1.749687 1.164057 -0.242822 19 1 0 -0.294331 -1.413037 -1.687299 20 1 0 -0.295939 1.415783 -1.685469 21 6 0 -2.404100 -0.000880 0.328077 22 1 0 -3.449632 -0.000937 -0.004499 23 1 0 -2.237847 -0.001882 1.413273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533898 1.0813830 0.9942338 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.870099327988 2.563421208911 0.550943984864 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.870099327988 2.563421208911 0.550943984864 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.870099327988 2.563421208911 0.550943984864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.870099327988 2.563421208911 0.550943984864 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.133784556083 1.328383130948 2.745581208743 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.133784556083 1.328383130948 2.745581208743 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.133784556083 1.328383130948 2.745581208743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.133784556083 1.328383130948 2.745581208743 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.135258560215 -1.332239770304 2.744086435372 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.135258560215 -1.332239770304 2.744086435372 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.135258560215 -1.332239770304 2.744086435372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.135258560215 -1.332239770304 2.744086435372 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.874029992549 -2.564150341678 0.548812373787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.874029992549 -2.564150341678 0.548812373787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.874029992549 -2.564150341678 0.548812373787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.874029992549 -2.564150341678 0.548812373787 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.176314916844 -1.320704897408 -1.807555171449 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.176314916844 -1.320704897408 -1.807555171449 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.176314916844 -1.320704897408 -1.807555171449 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.176314916844 -1.320704897408 -1.807555171449 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.176490679014 1.323692815275 -1.804711133619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.176490679014 1.323692815275 -1.804711133619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.176490679014 1.323692815275 -1.804711133619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.176490679014 1.323692815275 -1.804711133619 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.582809980918 -4.592414189034 0.354225384157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.582809980918 -4.592414189034 0.354225384157 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.578025133084 4.591998746915 0.359792517345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.578025133084 4.591998746915 0.359792517345 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 3.933763439859 -1.455697449624 -1.085764826363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 3.933763439859 -1.455697449624 -1.085764826363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 3.933763439859 -1.455697449624 -1.085764826363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 3.933763439859 -1.455697449624 -1.085764826363 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 5.774067569793 -2.145502277909 -0.345727285738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 5.774067569793 -2.145502277909 -0.345727285738 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 3.931601573718 1.459310935002 -1.084629100957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 3.931601573718 1.459310935002 -1.084629100957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 3.931601573718 1.459310935002 -1.084629100957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 3.931601573718 1.459310935002 -1.084629100957 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.816109095684 -2.183963886952 -3.040661944394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 3.816109095684 -2.183963886952 -3.040661944394 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 5.770873903966 2.151336216038 -0.344190938392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 5.770873903966 2.151336216038 -0.344190938392 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 3.812694331392 2.188843487261 -3.038972529231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 3.812694331392 2.188843487261 -3.038972529231 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.260835010760 2.357790649027 4.291547260796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.260835010760 2.357790649027 4.291547260796 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.262891064291 -2.364204099483 4.288733458584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.262891064291 -2.364204099483 4.288733458584 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.304936442129 -2.200482030581 -0.462854401180 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.304936442129 -2.200482030581 -0.462854401180 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.304936442129 -2.200482030581 -0.462854401180 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.304936442129 -2.200482030581 -0.462854401180 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.306429355126 2.199749049285 -0.458867079040 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.306429355126 2.199749049285 -0.458867079040 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.306429355126 2.199749049285 -0.458867079040 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.306429355126 2.199749049285 -0.458867079040 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.556205056788 -2.670252811072 -3.188533014292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.556205056788 -2.670252811072 -3.188533014292 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.559243772069 2.675442268137 -3.185074815469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.559243772069 2.675442268137 -3.185074815469 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543090688241 -0.001662851029 0.619975680499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543090688241 -0.001662851029 0.619975680499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543090688241 -0.001662851029 0.619975680499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543090688241 -0.001662851029 0.619975680499 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518859831409 -0.001770578599 -0.008501877872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518859831409 -0.001770578599 -0.008501877872 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228918049458 -0.003556354519 2.670698921002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228918049458 -0.003556354519 2.670698921002 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5981906904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485113683 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-07 9.66D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-10 3.26D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-13 8.53D-08. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.88D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16394 -19.16388 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01912 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64149 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84879 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02984 Alpha virt. eigenvalues -- 1.06449 1.08623 1.12204 1.14494 1.14723 Alpha virt. eigenvalues -- 1.19655 1.22466 1.23172 1.24549 1.29744 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43124 1.44009 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54390 1.58070 1.63308 Alpha virt. eigenvalues -- 1.65285 1.65744 1.71053 1.72672 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85416 1.86718 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02907 2.07052 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17237 2.19874 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28815 2.29746 2.31930 2.32807 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51500 2.54840 2.59469 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83975 2.85336 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11846 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38998 4.42128 4.46472 Alpha virt. eigenvalues -- 4.52188 4.64570 4.89260 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16388 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 2 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 3 2PX -0.00001 -0.00007 -0.00002 0.00004 0.00003 4 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 6 3S -0.00033 0.00089 -0.00123 0.00205 -0.00436 7 3PX 0.00007 0.00025 0.00029 -0.00112 0.00153 8 3PY 0.00017 -0.00032 0.00060 -0.00032 0.00116 9 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 10 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 12 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 13 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 15 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 17 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 18 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 19 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00143 22 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 23 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 24 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 25 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 27 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 28 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 32 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 33 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 34 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 35 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 36 3S -0.00064 0.00066 0.00131 -0.00006 0.00143 37 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00033 38 3PY -0.00021 0.00019 -0.00025 0.00029 0.00161 39 3PZ 0.00023 -0.00019 -0.00036 -0.00015 0.00004 40 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 41 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 42 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 43 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 44 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 45 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 47 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 48 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 49 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 50 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 51 3S 0.00091 -0.00028 -0.00122 0.00196 0.00439 52 3PX 0.00025 0.00009 0.00029 -0.00109 -0.00155 53 3PY 0.00033 -0.00015 -0.00060 0.00030 0.00117 54 3PZ -0.00033 -0.00009 -0.00042 -0.00013 0.00011 55 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 56 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 57 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 58 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 59 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 60 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 61 5 C 1S 0.00000 -0.00001 -0.00015 0.69533 0.70913 62 2S 0.00024 0.00008 -0.00042 0.03435 0.03615 63 2PX -0.00028 0.00004 -0.00001 -0.00032 -0.00028 64 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 65 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 66 3S -0.00210 0.00008 0.00097 -0.00785 -0.02108 67 3PX 0.00113 -0.00042 -0.00072 -0.00015 0.00040 68 3PY 0.00074 0.00005 0.00052 0.00083 -0.00506 69 3PZ -0.00074 0.00036 0.00075 -0.00100 -0.00368 70 4XX 0.00014 -0.00003 0.00007 -0.00628 -0.00611 71 4YY 0.00010 -0.00010 -0.00004 -0.00632 -0.00578 72 4ZZ 0.00006 -0.00003 -0.00006 -0.00627 -0.00607 73 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 74 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 75 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 76 6 C 1S -0.00001 0.00000 -0.00015 0.70877 -0.69569 77 2S 0.00006 0.00025 -0.00042 0.03504 -0.03548 78 2PX 0.00005 -0.00027 -0.00001 -0.00032 0.00027 79 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 80 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 81 3S 0.00020 -0.00209 0.00097 -0.00827 0.02094 82 3PX -0.00049 0.00111 -0.00072 -0.00014 -0.00040 83 3PY -0.00001 -0.00074 -0.00052 -0.00073 -0.00508 84 3PZ 0.00040 -0.00072 0.00075 -0.00107 0.00365 85 4XX -0.00004 0.00014 0.00007 -0.00639 0.00599 86 4YY -0.00011 0.00009 -0.00004 -0.00642 0.00566 87 4ZZ -0.00003 0.00005 -0.00006 -0.00638 0.00594 88 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 89 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 90 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 91 7 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 92 2S 0.00003 -0.00003 -0.00016 -0.00016 -0.00019 93 8 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 94 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 95 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 96 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 97 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 98 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 99 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 100 3S -0.00097 0.00025 0.00014 0.00028 -0.00031 101 3PX 0.00049 -0.00015 -0.00022 -0.00036 -0.00040 102 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 103 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 104 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 105 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 106 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 107 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 108 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 109 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 110 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 111 2S -0.00009 0.00004 0.00008 0.00038 0.00043 112 11 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 113 2S -0.00003 0.00014 -0.00005 -0.00013 0.00011 114 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 115 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 116 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 117 3S 0.00030 -0.00096 0.00014 0.00028 0.00031 118 3PX -0.00018 0.00048 -0.00023 -0.00037 0.00039 119 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 120 3PZ 0.00001 -0.00012 0.00008 -0.00036 0.00053 121 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 122 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 123 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 124 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 125 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 126 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 127 12 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 128 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 129 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 130 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 131 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 132 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 133 15 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 134 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 135 16 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 136 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 137 17 O 1S 0.99230 0.02885 -0.00008 -0.00004 -0.00015 138 2S 0.02571 0.00081 -0.00008 0.00002 -0.00046 139 2PX 0.00024 0.00000 0.00008 -0.00008 -0.00005 140 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 141 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 142 3S 0.01302 0.00023 0.00171 0.00042 0.00429 143 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 144 3PY 0.00038 0.00011 -0.00011 -0.00060 0.00049 145 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 146 4XX -0.00819 -0.00022 -0.00019 -0.00019 -0.00042 147 4YY -0.00826 -0.00027 -0.00051 -0.00004 -0.00042 148 4ZZ -0.00818 -0.00021 -0.00007 -0.00008 -0.00036 149 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 150 4XZ 0.00004 0.00002 0.00018 0.00028 0.00034 151 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 152 18 O 1S -0.02884 0.99230 -0.00008 -0.00004 0.00015 153 2S -0.00069 0.02572 -0.00008 0.00002 0.00046 154 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 155 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 156 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 157 3S -0.00053 0.01301 0.00171 0.00051 -0.00428 158 3PX -0.00011 0.00037 -0.00059 0.00046 -0.00080 159 3PY -0.00009 -0.00039 0.00011 0.00059 0.00051 160 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 161 4XX 0.00026 -0.00819 -0.00019 -0.00020 0.00042 162 4YY 0.00021 -0.00826 -0.00052 -0.00005 0.00042 163 4ZZ 0.00026 -0.00818 -0.00007 -0.00009 0.00036 164 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 165 4XZ 0.00002 0.00004 0.00017 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101 3PX 0.30533 102 3PY 0.26726 103 3PZ 0.31053 104 4XX 0.00286 105 4YY -0.00231 106 4ZZ 0.00533 107 4XY 0.00729 108 4XZ 0.00598 109 4YZ 0.00733 110 10 H 1S 0.52576 111 2S 0.32935 112 11 C 1S 1.99221 113 2S 0.68115 114 2PX 0.70429 115 2PY 0.68832 116 2PZ 0.70884 117 3S 0.58525 118 3PX 0.30519 119 3PY 0.26739 120 3PZ 0.31048 121 4XX 0.00285 122 4YY -0.00230 123 4ZZ 0.00532 124 4XY 0.00729 125 4XZ 0.00599 126 4YZ 0.00733 127 12 H 1S 0.53124 128 2S 0.34272 129 13 H 1S 0.52576 130 2S 0.32934 131 14 H 1S 0.53124 132 2S 0.34274 133 15 H 1S 0.53330 134 2S 0.34519 135 16 H 1S 0.53330 136 2S 0.34519 137 17 O 1S 1.99239 138 2S 0.89949 139 2PX 0.91387 140 2PY 0.95097 141 2PZ 1.03245 142 3S 1.02311 143 3PX 0.50558 144 3PY 0.56747 145 3PZ 0.59980 146 4XX 0.00219 147 4YY -0.00150 148 4ZZ -0.00785 149 4XY 0.00779 150 4XZ 0.00380 151 4YZ 0.00597 152 18 O 1S 1.99239 153 2S 0.89948 154 2PX 0.91386 155 2PY 0.95070 156 2PZ 1.03273 157 3S 1.02316 158 3PX 0.50562 159 3PY 0.56727 160 3PZ 0.60008 161 4XX 0.00219 162 4YY -0.00148 163 4ZZ -0.00788 164 4XY 0.00777 165 4XZ 0.00380 166 4YZ 0.00595 167 19 H 1S 0.53160 168 2S 0.30281 169 20 H 1S 0.53159 170 2S 0.30283 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70979 174 2PY 0.51692 175 2PZ 0.73153 176 3S 0.46943 177 3PX 0.23152 178 3PY 0.10868 179 3PZ 0.24870 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034355 0.527875 -0.040443 -0.023547 -0.012679 0.159225 2 C 0.527875 4.882919 0.551376 -0.040512 -0.036153 -0.021808 3 C -0.040443 0.551376 4.882281 0.528127 -0.021611 -0.036015 4 C -0.023547 -0.040512 0.528127 5.034083 0.158943 -0.012607 5 C -0.012679 -0.036153 -0.021611 0.158943 4.931849 0.471510 6 C 0.159225 -0.021808 -0.036015 -0.012607 0.471510 4.932152 7 H 0.000277 0.006847 -0.036895 0.361987 -0.014459 0.001632 8 H 0.361974 -0.036888 0.006847 0.000280 0.001644 -0.014521 9 C -0.038488 -0.029306 -0.024947 0.365990 -0.025046 -0.012955 10 H 0.002076 0.002366 -0.006293 -0.033058 0.002905 0.000493 11 C 0.365805 -0.024922 -0.029300 -0.038525 -0.013005 -0.025238 12 H 0.002018 0.000771 0.004048 -0.039144 -0.006430 0.000639 13 H -0.032991 -0.006286 0.002365 0.002070 0.000493 0.002914 14 H -0.039180 0.004051 0.000771 0.002021 0.000642 -0.006426 15 H -0.050514 0.368957 -0.050656 0.005938 0.000523 0.000654 16 H 0.005937 -0.050685 0.368947 -0.050526 0.000661 0.000525 17 O -0.000170 0.002969 0.003091 -0.032918 0.226638 -0.036311 18 O -0.033007 0.003105 0.002938 -0.000163 -0.036299 0.226565 19 H 0.002271 0.001389 0.000158 -0.034788 0.367994 -0.040685 20 H -0.034904 0.000179 0.001384 0.002267 -0.040659 0.367976 21 C 0.000363 -0.000101 -0.000113 0.000365 -0.053323 -0.053355 22 H -0.000134 0.000463 0.000461 -0.000134 0.004152 0.004164 23 H 0.001406 -0.000772 -0.000755 0.001399 0.003755 0.003743 7 8 9 10 11 12 1 C 0.000277 0.361974 -0.038488 0.002076 0.365805 0.002018 2 C 0.006847 -0.036888 -0.029306 0.002366 -0.024922 0.000771 3 C -0.036895 0.006847 -0.024947 -0.006293 -0.029300 0.004048 4 C 0.361987 0.000280 0.365990 -0.033058 -0.038525 -0.039144 5 C -0.014459 0.001644 -0.025046 0.002905 -0.013005 -0.006430 6 C 0.001632 -0.014521 -0.012955 0.000493 -0.025238 0.000639 7 H 0.607340 -0.000004 -0.051182 -0.000892 0.005494 -0.001372 8 H -0.000004 0.607351 0.005492 -0.000119 -0.051158 -0.000179 9 C -0.051182 0.005492 5.085867 0.363310 0.334343 0.359029 10 H -0.000892 -0.000119 0.363310 0.608966 -0.035461 -0.042691 11 C 0.005494 -0.051158 0.334343 -0.035461 5.086275 -0.030671 12 H -0.001372 -0.000179 0.359029 -0.042691 -0.030671 0.627251 13 H -0.000119 -0.000903 -0.035415 -0.011028 0.363269 0.004902 14 H -0.000179 -0.001359 -0.030685 0.004907 0.359000 -0.012257 15 H -0.000140 -0.007364 -0.000131 0.000005 0.005176 0.000015 16 H -0.007365 -0.000140 0.005177 -0.000024 -0.000132 -0.000175 17 O 0.001668 -0.000020 0.000861 -0.000042 0.000257 0.000186 18 O -0.000020 0.001669 0.000256 -0.000001 0.000869 -0.000005 19 H -0.000538 -0.000062 -0.002546 -0.000344 0.000145 0.008623 20 H -0.000062 -0.000552 0.000139 0.000025 -0.002554 -0.000585 21 C -0.000118 -0.000119 -0.000033 0.000001 -0.000034 -0.000011 22 H 0.000001 0.000001 0.000005 0.000000 0.000005 0.000000 23 H -0.000006 -0.000006 -0.000039 0.000002 -0.000039 -0.000003 13 14 15 16 17 18 1 C -0.032991 -0.039180 -0.050514 0.005937 -0.000170 -0.033007 2 C -0.006286 0.004051 0.368957 -0.050685 0.002969 0.003105 3 C 0.002365 0.000771 -0.050656 0.368947 0.003091 0.002938 4 C 0.002070 0.002021 0.005938 -0.050526 -0.032918 -0.000163 5 C 0.000493 0.000642 0.000523 0.000661 0.226638 -0.036299 6 C 0.002914 -0.006426 0.000654 0.000525 -0.036311 0.226565 7 H -0.000119 -0.000179 -0.000140 -0.007365 0.001668 -0.000020 8 H -0.000903 -0.001359 -0.007364 -0.000140 -0.000020 0.001669 9 C -0.035415 -0.030685 -0.000131 0.005177 0.000861 0.000256 10 H -0.011028 0.004907 0.000005 -0.000024 -0.000042 -0.000001 11 C 0.363269 0.359000 0.005176 -0.000132 0.000257 0.000869 12 H 0.004902 -0.012257 0.000015 -0.000175 0.000186 -0.000005 13 H 0.608887 -0.042672 -0.000024 0.000006 -0.000001 -0.000042 14 H -0.042672 0.627289 -0.000175 0.000015 -0.000005 0.000187 15 H -0.000024 -0.000175 0.612689 -0.007235 -0.000045 0.000098 16 H 0.000006 0.000015 -0.007235 0.612741 0.000090 -0.000046 17 O -0.000001 -0.000005 -0.000045 0.000090 8.234485 -0.040874 18 O -0.000042 0.000187 0.000098 -0.000046 -0.040874 8.234689 19 H 0.000025 -0.000588 0.000013 -0.000176 -0.034810 0.002058 20 H -0.000344 0.008639 -0.000176 0.000013 0.002058 -0.034810 21 C 0.000001 -0.000011 -0.000234 -0.000235 0.250597 0.250685 22 H 0.000000 0.000000 -0.000005 -0.000005 -0.037537 -0.037553 23 H 0.000002 -0.000003 0.001126 0.001129 -0.044657 -0.044658 19 20 21 22 23 1 C 0.002271 -0.034904 0.000363 -0.000134 0.001406 2 C 0.001389 0.000179 -0.000101 0.000463 -0.000772 3 C 0.000158 0.001384 -0.000113 0.000461 -0.000755 4 C -0.034788 0.002267 0.000365 -0.000134 0.001399 5 C 0.367994 -0.040659 -0.053323 0.004152 0.003755 6 C -0.040685 0.367976 -0.053355 0.004164 0.003743 7 H -0.000538 -0.000062 -0.000118 0.000001 -0.000006 8 H -0.000062 -0.000552 -0.000119 0.000001 -0.000006 9 C -0.002546 0.000139 -0.000033 0.000005 -0.000039 10 H -0.000344 0.000025 0.000001 0.000000 0.000002 11 C 0.000145 -0.002554 -0.000034 0.000005 -0.000039 12 H 0.008623 -0.000585 -0.000011 0.000000 -0.000003 13 H 0.000025 -0.000344 0.000001 0.000000 0.000002 14 H -0.000588 0.008639 -0.000011 0.000000 -0.000003 15 H 0.000013 -0.000176 -0.000234 -0.000005 0.001126 16 H -0.000176 0.000013 -0.000235 -0.000005 0.001129 17 O -0.034810 0.002058 0.250597 -0.037537 -0.044657 18 O 0.002058 -0.034810 0.250685 -0.037553 -0.044658 19 H 0.562606 -0.001619 0.005554 0.000066 -0.000344 20 H -0.001619 0.562728 0.005550 0.000067 -0.000345 21 C 0.005554 0.005550 4.669245 0.355661 0.361533 22 H 0.000066 0.000067 0.355661 0.620092 -0.059681 23 H -0.000344 -0.000345 0.361533 -0.059681 0.626085 Mulliken charges: 1 1 C -0.157524 2 C -0.105835 3 C -0.105766 4 C -0.157551 5 C 0.087955 6 C 0.087729 7 H 0.128103 8 H 0.128134 9 C -0.269697 10 H 0.144895 11 C -0.269599 12 H 0.126040 13 H 0.144892 14 H 0.126017 15 H 0.121506 16 H 0.121504 17 O -0.495511 18 O -0.495643 19 H 0.165596 20 H 0.165584 21 C 0.208130 22 H 0.149912 23 H 0.151128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029389 2 C 0.015671 3 C 0.015738 4 C -0.029447 5 C 0.253551 6 C 0.253314 9 C 0.001237 11 C 0.001310 17 O -0.495511 18 O -0.495643 21 C 0.509170 APT charges: 1 1 C -0.482313 2 C -0.497531 3 C -0.497338 4 C -0.481982 5 C -0.353605 6 C -0.353880 7 H 0.466493 8 H 0.466551 9 C -0.946030 10 H 0.558174 11 C -0.945767 12 H 0.407826 13 H 0.558180 14 H 0.407686 15 H 0.489228 16 H 0.489212 17 O -0.332846 18 O -0.333126 19 H 0.483092 20 H 0.483290 21 C -0.524159 22 H 0.634370 23 H 0.304474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015762 2 C -0.008303 3 C -0.008125 4 C -0.015489 5 C 0.129487 6 C 0.129410 9 C 0.019970 11 C 0.020099 17 O -0.332846 18 O -0.333126 21 C 0.414685 Electronic spatial extent (au): = 1410.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0001 Z= -0.6646 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6239 YY= -66.2819 ZZ= -62.7814 XY= 0.0047 XZ= -3.8738 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0615 YY= -1.7195 ZZ= 1.7810 XY= 0.0047 XZ= -3.8738 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3743 YYY= 0.0083 ZZZ= -3.1480 XYY= 4.3883 XXY= -0.0144 XXZ= 2.3009 XZZ= -9.8003 YZZ= -0.0073 YYZ= -2.9595 XYZ= 0.0147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7543 YYYY= -455.1778 ZZZZ= -374.1957 XXXY= 0.0615 XXXZ= -9.5881 YYYX= -0.0091 YYYZ= -0.0037 ZZZX= -10.5908 ZZZY= 0.0145 XXYY= -266.3919 XXZZ= -239.5979 YYZZ= -133.3000 XXYZ= -0.0065 YYXZ= -2.6232 ZZXY= -0.0052 N-N= 6.585981906904D+02 E-N=-2.482265347216D+03 KE= 4.957890887824D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163939 29.027138 2 O -19.163876 29.027141 3 O -10.286460 15.889738 4 O -10.242681 15.882574 5 O -10.242145 15.893707 6 O -10.187152 15.885183 7 O -10.187112 15.885790 8 O -10.186836 15.885245 9 O -10.186671 15.891352 10 O -10.168965 15.876900 11 O -10.168456 15.886262 12 O -1.082302 2.281196 13 O -0.993388 2.765552 14 O -0.837185 1.387759 15 O -0.757763 1.701621 16 O -0.738130 1.479141 17 O -0.733939 1.508603 18 O -0.638594 1.878893 19 O -0.608259 1.658158 20 O -0.605054 1.474512 21 O -0.588937 1.404271 22 O -0.528067 1.220400 23 O -0.500990 1.094773 24 O -0.491876 1.131457 25 O -0.473673 1.379847 26 O -0.455842 1.073748 27 O -0.443113 1.579149 28 O -0.425375 1.499227 29 O -0.410448 1.463155 30 O -0.399142 1.225077 31 O -0.392705 1.412486 32 O -0.383720 1.619366 33 O -0.360425 1.477938 34 O -0.355804 1.406770 35 O -0.342291 2.176078 36 O -0.331822 1.831950 37 O -0.323120 1.599355 38 O -0.319423 1.390269 39 O -0.273359 1.543183 40 O -0.198840 1.477003 41 O -0.186861 1.722576 42 V 0.005911 1.530630 43 V 0.019119 1.559301 44 V 0.078060 0.905453 45 V 0.101094 1.301776 46 V 0.106971 1.765907 47 V 0.113309 0.959997 48 V 0.129691 1.412809 49 V 0.136530 1.020810 50 V 0.141423 1.650593 51 V 0.145589 1.326986 52 V 0.165783 1.506775 53 V 0.171157 1.265994 54 V 0.177467 2.081947 55 V 0.186039 1.325526 56 V 0.193992 1.257313 57 V 0.201054 1.189948 58 V 0.204919 1.857530 59 V 0.242645 1.294913 60 V 0.243549 1.344105 61 V 0.246195 1.479915 62 V 0.309018 1.659786 63 V 0.313271 1.479158 64 V 0.327749 1.969932 65 V 0.360824 2.360631 66 V 0.434739 1.985458 67 V 0.467522 1.773591 68 V 0.477484 1.914366 69 V 0.497639 1.772936 70 V 0.506209 2.037458 71 V 0.524939 2.185264 72 V 0.535786 2.539155 73 V 0.537505 1.838556 74 V 0.567295 1.920618 75 V 0.568550 2.043359 76 V 0.577408 1.970448 77 V 0.583385 2.334129 78 V 0.604438 2.045966 79 V 0.641486 2.022180 80 V 0.652264 2.614731 81 V 0.659473 2.489221 82 V 0.688222 2.482700 83 V 0.702212 2.264439 84 V 0.726604 2.406915 85 V 0.744900 2.523337 86 V 0.774376 2.631629 87 V 0.775889 2.353412 88 V 0.801061 2.693029 89 V 0.816253 2.476565 90 V 0.837216 2.554388 91 V 0.837933 2.585369 92 V 0.848569 2.554759 93 V 0.848787 2.770636 94 V 0.863251 2.746069 95 V 0.864887 2.527266 96 V 0.880494 2.371673 97 V 0.884233 2.798190 98 V 0.892384 2.699308 99 V 0.893264 2.452224 100 V 0.907807 2.747395 101 V 0.938222 2.572122 102 V 0.944821 2.524535 103 V 0.954399 2.755095 104 V 0.962562 2.529952 105 V 0.982522 2.441802 106 V 1.029844 2.689962 107 V 1.064487 2.450752 108 V 1.086233 2.994044 109 V 1.122037 2.877196 110 V 1.144935 2.503394 111 V 1.147226 2.553915 112 V 1.196545 2.585801 113 V 1.224655 2.451596 114 V 1.231720 2.877464 115 V 1.245494 2.477863 116 V 1.297440 2.511351 117 V 1.344873 2.607353 118 V 1.374646 3.124084 119 V 1.431240 2.578121 120 V 1.440088 2.656700 121 V 1.463577 2.576131 122 V 1.476311 2.705413 123 V 1.480430 2.654426 124 V 1.543896 2.793785 125 V 1.580703 2.915760 126 V 1.633083 2.802567 127 V 1.652850 2.866732 128 V 1.657443 2.802566 129 V 1.710526 2.860751 130 V 1.726723 2.975185 131 V 1.756295 2.871176 132 V 1.763781 3.101052 133 V 1.787066 3.000099 134 V 1.854157 3.079459 135 V 1.867182 3.244092 136 V 1.890523 3.359365 137 V 1.904230 3.244836 138 V 1.937033 3.850789 139 V 1.971080 3.351374 140 V 1.985202 3.390071 141 V 1.994312 3.626824 142 V 2.016982 3.348511 143 V 2.027830 3.710190 144 V 2.029074 3.574061 145 V 2.070525 3.515211 146 V 2.094918 3.415724 147 V 2.120237 3.509921 148 V 2.152114 3.660091 149 V 2.172366 3.668580 150 V 2.198738 3.524832 151 V 2.241583 3.550209 152 V 2.248873 3.642846 153 V 2.288154 3.666936 154 V 2.297455 3.636181 155 V 2.319302 3.622377 156 V 2.328072 3.671517 157 V 2.367133 3.732998 158 V 2.406997 3.698372 159 V 2.410559 3.830585 160 V 2.447950 3.862660 161 V 2.458516 3.838803 162 V 2.462199 3.861112 163 V 2.514998 3.921341 164 V 2.548404 4.010302 165 V 2.594692 4.321078 166 V 2.632902 4.380397 167 V 2.658536 4.255541 168 V 2.685533 4.264785 169 V 2.695444 4.394473 170 V 2.700882 4.328809 171 V 2.735178 4.248740 172 V 2.755518 4.280759 173 V 2.839752 4.447453 174 V 2.853359 4.627022 175 V 2.869591 4.634589 176 V 2.939316 4.756088 177 V 3.125337 4.954543 178 V 3.133013 4.821267 179 V 4.015998 10.859623 180 V 4.118460 10.602810 181 V 4.151363 10.153205 182 V 4.247214 10.260417 183 V 4.287163 10.374934 184 V 4.389984 10.568908 185 V 4.421279 10.507485 186 V 4.464718 10.424723 187 V 4.521882 10.546702 188 V 4.645700 10.712848 189 V 4.892595 11.636108 Total kinetic energy from orbitals= 4.957890887824D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.814 -0.030 173.592 16.427 0.032 165.679 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.011008983 0.001639129 -0.018239670 2 6 -0.005007360 0.015234536 0.013696546 3 6 -0.004944425 -0.015249616 0.013705104 4 6 0.011023903 -0.001671892 -0.018258765 5 6 0.004293429 0.014637062 0.020466958 6 6 0.004301265 -0.014615178 0.020469514 7 1 -0.001649038 0.000172524 0.003615375 8 1 -0.001646999 -0.000134510 0.003607211 9 6 -0.014047593 0.008911292 -0.000111801 10 1 0.005672541 -0.002512623 -0.003754162 11 6 -0.014039542 -0.008935633 -0.000096409 12 1 0.000763270 0.000223511 0.004955174 13 1 0.005673534 0.002519362 -0.003748894 14 1 0.000765601 -0.000224033 0.004951563 15 1 0.001483490 -0.000387005 -0.000139496 16 1 0.001473907 0.000388761 -0.000145141 17 8 0.003993411 -0.018068877 -0.000452275 18 8 0.003969784 0.018081843 -0.000487861 19 1 0.000371641 -0.003912806 -0.011790467 20 1 0.000361141 0.003923481 -0.011759512 21 6 -0.022884182 -0.000030930 -0.021287175 22 1 0.000565924 0.000008916 0.007630764 23 1 0.008497315 0.000002688 -0.002826582 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884182 RMS 0.009295074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479376 RMS 0.003590873 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07650 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12701 0.14579 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32177 0.32741 0.33971 0.35266 0.35278 Eigenvalues --- 0.35974 0.36063 0.37417 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43884 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.55223 -0.55147 0.18638 -0.18631 -0.14246 D64 R12 D5 D31 D6 1 0.14224 0.13194 -0.12188 0.12181 -0.12042 RFO step: Lambda0=4.214243135D-03 Lambda=-1.19704632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929475 RMS(Int)= 0.00049616 Iteration 2 RMS(Cart)= 0.00048817 RMS(Int)= 0.00016072 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.01190 0.00000 -0.00457 -0.00471 2.61901 R2 4.04571 0.00085 0.00000 0.18404 0.18417 4.22987 R3 2.05839 -0.00044 0.00000 -0.00078 -0.00078 2.05761 R4 2.85376 0.00360 0.00000 0.00560 0.00555 2.85931 R5 2.66062 -0.01156 0.00000 0.00281 0.00252 2.66314 R6 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R7 2.62347 0.01192 0.00000 -0.00447 -0.00461 2.61886 R8 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R9 4.05009 0.00084 0.00000 0.18315 0.18327 4.23336 R10 2.05828 -0.00041 0.00000 -0.00071 -0.00071 2.05757 R11 2.85360 0.00361 0.00000 0.00568 0.00563 2.85923 R12 2.64440 0.00246 0.00000 -0.02293 -0.02278 2.62162 R13 2.66707 -0.00893 0.00000 -0.03070 -0.03078 2.63629 R14 2.02803 0.00531 0.00000 0.00891 0.00891 2.03694 R15 2.66747 -0.00894 0.00000 -0.03085 -0.03093 2.63654 R16 2.02821 0.00528 0.00000 0.00882 0.00882 2.03703 R17 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R18 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R19 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R20 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.74597 -0.01548 0.00000 -0.04371 -0.04351 2.70246 R23 2.74581 -0.01548 0.00000 -0.04365 -0.04345 2.70236 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 1.70264 0.00253 0.00000 0.00315 0.00317 1.70581 A2 2.09643 -0.00077 0.00000 -0.00750 -0.00765 2.08878 A3 2.09440 0.00007 0.00000 0.00589 0.00604 2.10044 A4 1.71234 0.00002 0.00000 0.00302 0.00321 1.71554 A5 1.66264 0.00101 0.00000 -0.01276 -0.01292 1.64972 A6 2.01592 -0.00079 0.00000 0.00431 0.00429 2.02022 A7 2.06019 -0.00030 0.00000 0.00495 0.00479 2.06499 A8 2.10990 -0.00011 0.00000 -0.00749 -0.00757 2.10233 A9 2.09700 0.00015 0.00000 -0.00218 -0.00230 2.09471 A10 2.06031 -0.00029 0.00000 0.00496 0.00480 2.06511 A11 2.09691 0.00015 0.00000 -0.00213 -0.00225 2.09466 A12 2.10992 -0.00012 0.00000 -0.00752 -0.00761 2.10231 A13 1.70176 0.00253 0.00000 0.00334 0.00335 1.70511 A14 2.09669 -0.00076 0.00000 -0.00758 -0.00772 2.08897 A15 2.09460 0.00006 0.00000 0.00580 0.00595 2.10056 A16 1.71224 0.00001 0.00000 0.00314 0.00333 1.71557 A17 1.66203 0.00102 0.00000 -0.01259 -0.01276 1.64927 A18 2.01612 -0.00078 0.00000 0.00427 0.00426 2.02038 A19 1.88225 -0.00063 0.00000 -0.00884 -0.00862 1.87363 A20 1.77878 0.00557 0.00000 0.01673 0.01665 1.79543 A21 1.53237 0.00227 0.00000 0.00156 0.00073 1.53310 A22 1.90633 -0.00305 0.00000 -0.00138 -0.00146 1.90487 A23 2.29990 -0.00319 0.00000 -0.03823 -0.03831 2.26159 A24 1.94750 0.00302 0.00000 0.03832 0.03844 1.98594 A25 1.88284 -0.00060 0.00000 -0.00886 -0.00865 1.87420 A26 1.77918 0.00557 0.00000 0.01662 0.01653 1.79572 A27 1.53366 0.00226 0.00000 0.00119 0.00035 1.53401 A28 1.90606 -0.00307 0.00000 -0.00134 -0.00142 1.90464 A29 2.29926 -0.00320 0.00000 -0.03807 -0.03816 2.26110 A30 1.94712 0.00302 0.00000 0.03841 0.03854 1.98566 A31 1.87872 0.00170 0.00000 0.00321 0.00326 1.88198 A32 1.96891 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A33 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A34 1.90602 0.00023 0.00000 -0.00330 -0.00316 1.90286 A35 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A36 1.92716 0.00171 0.00000 0.00917 0.00916 1.93632 A37 1.96888 -0.00150 0.00000 -0.00031 -0.00051 1.96837 A38 1.87876 0.00169 0.00000 0.00318 0.00323 1.88199 A39 1.93893 -0.00149 0.00000 -0.00834 -0.00826 1.93067 A40 1.90606 0.00023 0.00000 -0.00330 -0.00316 1.90290 A41 1.92712 0.00171 0.00000 0.00918 0.00917 1.93628 A42 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A43 1.86978 0.00119 0.00000 -0.00283 -0.00284 1.86694 A44 1.86978 0.00120 0.00000 -0.00280 -0.00280 1.86698 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.88610 0.00076 0.00000 0.01879 0.01840 1.90450 A47 1.89734 0.00171 0.00000 0.01535 0.01505 1.91239 A48 1.88613 0.00076 0.00000 0.01879 0.01840 1.90453 A49 1.89748 0.00171 0.00000 0.01533 0.01503 1.91250 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 1.13652 -0.00080 0.00000 0.00646 0.00626 1.14278 D2 -1.81358 0.00073 0.00000 0.03444 0.03428 -1.77930 D3 2.95116 0.00060 0.00000 0.00994 0.00989 2.96105 D4 0.00106 0.00214 0.00000 0.03791 0.03791 0.03897 D5 -0.61872 -0.00355 0.00000 0.01816 0.01812 -0.60059 D6 2.71437 -0.00202 0.00000 0.04613 0.04614 2.76051 D7 -0.99948 0.00063 0.00000 0.00378 0.00367 -0.99581 D8 1.00649 -0.00050 0.00000 0.00643 0.00620 1.01269 D9 2.95418 0.00331 0.00000 0.04671 0.04666 3.00084 D10 -3.12906 0.00079 0.00000 0.01004 0.01003 -3.11904 D11 -1.12309 -0.00034 0.00000 0.01270 0.01256 -1.11054 D12 0.82459 0.00347 0.00000 0.05297 0.05302 0.87761 D13 1.11669 0.00138 0.00000 0.00773 0.00773 1.12442 D14 3.12266 0.00025 0.00000 0.01038 0.01026 3.13292 D15 -1.21284 0.00407 0.00000 0.05066 0.05072 -1.16212 D16 0.58848 0.00301 0.00000 -0.01888 -0.01880 0.56968 D17 -1.51555 0.00251 0.00000 -0.01672 -0.01673 -1.53227 D18 2.76311 0.00298 0.00000 -0.01345 -0.01348 2.74963 D19 -1.18941 -0.00059 0.00000 -0.01608 -0.01588 -1.20529 D20 2.98975 -0.00109 0.00000 -0.01392 -0.01381 2.97594 D21 0.98522 -0.00062 0.00000 -0.01065 -0.01056 0.97465 D22 -2.96249 -0.00097 0.00000 -0.01385 -0.01373 -2.97622 D23 1.21667 -0.00147 0.00000 -0.01169 -0.01166 1.20502 D24 -0.78786 -0.00100 0.00000 -0.00842 -0.00841 -0.79627 D25 0.00055 0.00000 0.00000 -0.00005 -0.00005 0.00050 D26 -2.95125 0.00154 0.00000 0.02823 0.02836 -2.92289 D27 2.95212 -0.00155 0.00000 -0.02842 -0.02855 2.92357 D28 0.00032 -0.00001 0.00000 -0.00014 -0.00014 0.00018 D29 -1.13608 0.00078 0.00000 -0.00666 -0.00645 -1.14253 D30 -2.95013 -0.00062 0.00000 -0.01038 -0.01033 -2.96045 D31 0.61794 0.00354 0.00000 -0.01807 -0.01804 0.59990 D32 1.81424 -0.00074 0.00000 -0.03454 -0.03438 1.77987 D33 0.00019 -0.00214 0.00000 -0.03825 -0.03825 -0.03806 D34 -2.71492 0.00202 0.00000 -0.04595 -0.04597 -2.76089 D35 0.99924 -0.00063 0.00000 -0.00383 -0.00372 0.99552 D36 -1.00662 0.00049 0.00000 -0.00649 -0.00626 -1.01288 D37 -2.95441 -0.00331 0.00000 -0.04673 -0.04668 -3.00108 D38 3.12886 -0.00079 0.00000 -0.01010 -0.01009 3.11877 D39 1.12299 0.00034 0.00000 -0.01277 -0.01262 1.11037 D40 -0.82479 -0.00347 0.00000 -0.05300 -0.05304 -0.87783 D41 -1.11684 -0.00138 0.00000 -0.00777 -0.00778 -1.12461 D42 -3.12270 -0.00025 0.00000 -0.01043 -0.01031 -3.13301 D43 1.21270 -0.00406 0.00000 -0.05067 -0.05073 1.16197 D44 1.51568 -0.00251 0.00000 0.01664 0.01665 1.53233 D45 -0.58829 -0.00301 0.00000 0.01880 0.01872 -0.56957 D46 -2.76301 -0.00298 0.00000 0.01337 0.01341 -2.74960 D47 -2.99098 0.00109 0.00000 0.01413 0.01402 -2.97696 D48 1.18824 0.00060 0.00000 0.01628 0.01608 1.20432 D49 -0.98648 0.00063 0.00000 0.01086 0.01078 -0.97570 D50 -1.21828 0.00147 0.00000 0.01211 0.01207 -1.20621 D51 2.96093 0.00097 0.00000 0.01426 0.01414 2.97507 D52 0.78621 0.00101 0.00000 0.00884 0.00884 0.79505 D53 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D54 -1.92034 -0.00472 0.00000 -0.01428 -0.01423 -1.93457 D55 1.80867 0.00092 0.00000 -0.02796 -0.02763 1.78104 D56 1.91996 0.00471 0.00000 0.01444 0.01439 1.93435 D57 -0.00050 0.00000 0.00000 0.00014 0.00014 -0.00037 D58 -2.55468 0.00563 0.00000 -0.01354 -0.01326 -2.56793 D59 -1.80631 -0.00093 0.00000 0.02741 0.02708 -1.77923 D60 2.55641 -0.00564 0.00000 0.01311 0.01284 2.56924 D61 0.00224 -0.00001 0.00000 -0.00057 -0.00056 0.00168 D62 1.89199 0.00058 0.00000 0.01081 0.01089 1.90288 D63 -0.09609 -0.00018 0.00000 0.01335 0.01326 -0.08283 D64 -2.77913 0.00602 0.00000 0.02802 0.02812 -2.75101 D65 -1.89194 -0.00060 0.00000 -0.01097 -0.01105 -1.90299 D66 0.09690 0.00019 0.00000 -0.01358 -0.01348 0.08342 D67 2.77768 -0.00602 0.00000 -0.02777 -0.02786 2.74982 D68 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D69 2.08834 0.00132 0.00000 0.00161 0.00165 2.08999 D70 -2.18107 0.00176 0.00000 0.00418 0.00425 -2.17681 D71 -2.08827 -0.00132 0.00000 -0.00152 -0.00156 -2.08983 D72 0.00006 0.00000 0.00000 0.00003 0.00003 0.00010 D73 2.01384 0.00044 0.00000 0.00260 0.00263 2.01647 D74 2.18116 -0.00176 0.00000 -0.00407 -0.00414 2.17702 D75 -2.01369 -0.00044 0.00000 -0.00252 -0.00255 -2.01624 D76 0.00009 0.00000 0.00000 0.00005 0.00005 0.00014 D77 0.15249 0.00083 0.00000 -0.02004 -0.02004 0.13245 D78 2.17536 0.00393 0.00000 0.01707 0.01734 2.19270 D79 -1.88917 -0.00396 0.00000 -0.05218 -0.05240 -1.94157 D80 -0.15279 -0.00084 0.00000 0.02011 0.02012 -0.13267 D81 -2.17564 -0.00393 0.00000 -0.01699 -0.01726 -2.19290 D82 1.88878 0.00396 0.00000 0.05228 0.05250 1.94128 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190747 0.001800 NO RMS Displacement 0.039251 0.001200 NO Predicted change in Energy=-4.006698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031379 -1.361940 0.325507 2 6 0 -0.656423 -0.703698 1.486069 3 6 0 -0.657089 0.705575 1.485227 4 6 0 -1.033196 1.362190 0.324209 5 6 0 0.672358 0.692952 -0.964855 6 6 0 0.672508 -0.694350 -0.963415 7 1 0 -0.881853 2.437098 0.239380 8 1 0 -0.879451 -2.436915 0.242316 9 6 0 -2.099016 0.775225 -0.575114 10 1 0 -3.077642 1.133984 -0.217177 11 6 0 -2.097968 -0.777210 -0.574438 12 1 0 -2.002131 1.168139 -1.598304 13 1 0 -3.076117 -1.137023 -0.216291 14 1 0 -2.000411 -1.170846 -1.597290 15 1 0 -0.179406 -1.246796 2.297934 16 1 0 -0.180422 1.250056 2.296386 17 8 0 1.789007 1.151233 -0.265373 18 8 0 1.789707 -1.150678 -0.263269 19 1 0 0.319236 1.378914 -1.717607 20 1 0 0.320639 -1.381578 -1.715665 21 6 0 2.441815 0.000939 0.278497 22 1 0 3.493630 0.000979 -0.037915 23 1 0 2.338786 0.001969 1.370475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385922 0.000000 3 C 2.399930 1.409274 0.000000 4 C 2.724131 2.399952 1.385843 0.000000 5 C 2.964850 3.118224 2.787560 2.240197 0.000000 6 C 2.238353 2.786775 3.118247 2.965933 1.387303 7 H 3.802955 3.386687 2.144953 1.088820 2.628269 8 H 1.088840 2.144925 3.386668 3.803096 3.696138 9 C 2.553123 2.918349 2.515752 1.513037 2.799854 10 H 3.272817 3.484311 2.990115 2.127189 3.849160 11 C 1.513083 2.515779 2.918391 2.553104 3.160460 12 H 3.323358 3.850722 3.395772 2.161608 2.789256 13 H 2.127225 2.990104 3.484541 3.272878 4.237950 14 H 2.161640 3.395826 3.850634 3.323242 3.319248 15 H 2.151647 1.087026 2.168047 3.381028 3.890234 16 H 3.380979 2.168028 1.087037 2.151576 3.416620 17 O 3.823579 3.533900 3.040822 2.890838 1.395064 18 O 2.889605 3.040317 3.534081 3.824712 2.267083 19 H 3.675698 3.943694 3.415369 2.449156 1.077903 20 H 2.448412 3.415446 3.944347 3.677257 2.234076 21 C 3.731316 3.399091 3.399399 3.732398 2.270635 22 H 4.739760 4.476833 4.477152 4.740905 3.049200 23 H 3.782885 3.079383 3.079528 3.783535 2.950967 6 7 8 9 10 6 C 0.000000 7 H 3.697123 0.000000 8 H 2.626575 4.874014 0.000000 9 C 3.160976 2.215109 3.531766 0.000000 10 H 4.238313 2.593847 4.218352 1.102060 0.000000 11 C 2.798875 3.531715 2.215059 1.552435 2.177168 12 H 3.320488 2.498472 4.200560 1.100312 1.750830 13 H 3.847901 4.218622 2.593334 2.177193 2.271007 14 H 2.788071 4.200213 2.498726 2.200400 2.894370 15 H 3.415750 4.278101 2.476290 4.003483 4.515934 16 H 3.890309 2.476358 4.278037 3.485969 3.837363 17 O 2.267159 3.006945 4.500358 3.918424 4.866919 18 O 1.395197 4.501336 3.005733 4.350692 5.377071 19 H 2.234285 2.528274 4.454065 2.741838 3.721567 20 H 1.077949 4.455387 2.527378 3.436188 4.485737 21 C 2.270731 4.121064 4.120102 4.684796 5.656314 22 H 3.049387 5.015618 5.014548 5.671484 6.670641 23 H 2.950997 4.193059 4.192606 4.906865 5.756716 11 12 13 14 15 11 C 0.000000 12 H 2.200425 0.000000 13 H 1.102048 2.894336 0.000000 14 H 1.100315 2.338986 1.750842 0.000000 15 H 3.485959 4.933042 3.837227 4.300535 0.000000 16 H 4.003551 4.300459 4.516275 4.932935 2.496852 17 O 4.350056 4.018671 5.376612 4.639585 4.024393 18 O 3.917949 4.640826 4.866070 4.018086 3.232091 19 H 3.434906 2.333967 4.484675 3.449132 4.823647 20 H 2.741773 3.451100 3.721005 2.333601 4.046874 21 C 4.684297 4.963203 5.655735 4.962361 3.536350 22 H 5.670925 5.830991 6.669965 5.830035 4.528171 23 H 4.906586 5.386757 5.756414 5.386256 2.959880 16 17 18 19 20 16 H 0.000000 17 O 3.232805 0.000000 18 O 4.024521 2.301912 0.000000 19 H 4.047024 2.078714 3.267448 0.000000 20 H 4.824222 3.267198 2.078685 2.760493 0.000000 21 C 3.536707 1.430080 1.430026 3.223133 3.222952 22 H 4.528555 2.068951 2.068924 3.846667 3.846320 23 H 2.959973 2.073418 2.073452 3.938376 3.938449 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821326 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041560 1.361917 0.294833 2 6 0 0.700047 0.703959 1.465833 3 6 0 0.700563 -0.705315 1.465277 4 6 0 1.043096 -1.362213 0.294074 5 6 0 -0.698734 -0.693088 -0.945596 6 6 0 -0.698718 0.694214 -0.944452 7 1 0 0.889282 -2.437125 0.213861 8 1 0 0.887400 2.436889 0.215809 9 6 0 2.082687 -0.775542 -0.635630 10 1 0 3.071162 -1.134318 -0.305883 11 6 0 2.081797 0.776893 -0.635261 12 1 0 1.956406 -1.168665 -1.655530 13 1 0 3.069866 1.136689 -0.305445 14 1 0 1.954925 1.170320 -1.654973 15 1 0 0.246605 1.247276 2.290952 16 1 0 0.247352 -1.249576 2.289916 17 8 0 -1.794865 -1.151113 -0.214218 18 8 0 -1.795298 1.150798 -0.212593 19 1 0 -0.367449 -1.379244 -1.708035 20 1 0 -0.368549 1.381248 -1.706651 21 6 0 -2.431672 -0.000640 0.347936 22 1 0 -3.492145 -0.000647 0.061878 23 1 0 -2.297309 -0.001447 1.436503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376654 1.0404167 0.9659428 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9131926551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000110 -0.013854 0.000041 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121563 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004606967 0.000719249 -0.006791643 2 6 -0.002940581 0.004703233 0.004935370 3 6 -0.002920949 -0.004705017 0.004936033 4 6 0.004628615 -0.000741023 -0.006809757 5 6 0.000421703 0.006646237 0.006955796 6 6 0.000453709 -0.006628927 0.006944714 7 1 -0.000907966 0.000177835 0.001931436 8 1 -0.000901771 -0.000165524 0.001923420 9 6 -0.004722225 0.002878641 0.000217140 10 1 0.001480277 -0.000604931 -0.001113144 11 6 -0.004720735 -0.002884334 0.000219686 12 1 0.000432577 0.000034499 0.001383499 13 1 0.001480621 0.000608691 -0.001110928 14 1 0.000432469 -0.000036557 0.001383625 15 1 0.000910217 -0.000056529 -0.000292826 16 1 0.000906235 0.000057101 -0.000293454 17 8 0.001787478 -0.004429989 -0.000186043 18 8 0.001784317 0.004432837 -0.000189651 19 1 0.000170652 -0.002437072 -0.004646063 20 1 0.000153217 0.002437765 -0.004632607 21 6 -0.005966747 -0.000009548 -0.006584541 22 1 0.000466882 0.000002945 0.002491117 23 1 0.002965040 0.000000416 -0.000671180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955796 RMS 0.003209706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891138 RMS 0.001174844 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05188 Eigenvalues --- 0.05193 0.05489 0.07204 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19101 Eigenvalues --- 0.23560 0.25518 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35265 0.35278 Eigenvalues --- 0.35973 0.36065 0.37512 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.55936 -0.55867 0.17962 -0.17958 -0.14583 D64 R12 D5 D31 D6 1 0.14566 0.12718 -0.11966 0.11959 -0.11608 RFO step: Lambda0=5.906186200D-04 Lambda=-2.37002374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504514 RMS(Int)= 0.00048804 Iteration 2 RMS(Cart)= 0.00053719 RMS(Int)= 0.00009808 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61901 0.00389 0.00000 -0.00460 -0.00465 2.61436 R2 4.22987 0.00086 0.00000 0.11232 0.11235 4.34223 R3 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R4 2.85931 0.00121 0.00000 0.00292 0.00291 2.86223 R5 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R6 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R7 2.61886 0.00389 0.00000 -0.00440 -0.00445 2.61441 R8 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R9 4.23336 0.00085 0.00000 0.10896 0.10900 4.34236 R10 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R11 2.85923 0.00122 0.00000 0.00303 0.00302 2.86224 R12 2.62162 0.00190 0.00000 -0.00997 -0.00991 2.61172 R13 2.63629 -0.00147 0.00000 -0.01122 -0.01124 2.62505 R14 2.03694 0.00164 0.00000 0.00465 0.00465 2.04159 R15 2.63654 -0.00146 0.00000 -0.01155 -0.01157 2.62497 R16 2.03703 0.00163 0.00000 0.00455 0.00455 2.04158 R17 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R18 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R19 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R20 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.70246 -0.00359 0.00000 -0.01197 -0.01192 2.69054 R23 2.70236 -0.00359 0.00000 -0.01181 -0.01177 2.69059 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 1.70581 0.00112 0.00000 0.00210 0.00213 1.70794 A2 2.08878 -0.00032 0.00000 -0.00960 -0.00970 2.07908 A3 2.10044 -0.00010 0.00000 0.00319 0.00325 2.10370 A4 1.71554 0.00007 0.00000 0.01315 0.01323 1.72878 A5 1.64972 0.00032 0.00000 -0.00936 -0.00944 1.64028 A6 2.02022 -0.00020 0.00000 0.00415 0.00419 2.02440 A7 2.06499 -0.00011 0.00000 0.00324 0.00318 2.06817 A8 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09642 A9 2.09471 0.00005 0.00000 -0.00336 -0.00354 2.09117 A10 2.06511 -0.00011 0.00000 0.00310 0.00304 2.06815 A11 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A12 2.10231 -0.00008 0.00000 -0.00571 -0.00587 2.09644 A13 1.70511 0.00113 0.00000 0.00280 0.00282 1.70793 A14 2.08897 -0.00032 0.00000 -0.00979 -0.00990 2.07907 A15 2.10056 -0.00011 0.00000 0.00301 0.00307 2.10362 A16 1.71557 0.00006 0.00000 0.01330 0.01339 1.72896 A17 1.64927 0.00032 0.00000 -0.00889 -0.00897 1.64030 A18 2.02038 -0.00020 0.00000 0.00400 0.00403 2.02441 A19 1.87363 -0.00034 0.00000 -0.00489 -0.00481 1.86882 A20 1.79543 0.00236 0.00000 0.01215 0.01214 1.80757 A21 1.53310 0.00095 0.00000 0.01087 0.01053 1.54363 A22 1.90487 -0.00104 0.00000 0.00215 0.00201 1.90688 A23 2.26159 -0.00151 0.00000 -0.03822 -0.03818 2.22340 A24 1.98594 0.00117 0.00000 0.02789 0.02780 2.01374 A25 1.87420 -0.00033 0.00000 -0.00555 -0.00548 1.86871 A26 1.79572 0.00235 0.00000 0.01187 0.01186 1.80758 A27 1.53401 0.00094 0.00000 0.00978 0.00940 1.54341 A28 1.90464 -0.00104 0.00000 0.00241 0.00229 1.90693 A29 2.26110 -0.00151 0.00000 -0.03764 -0.03760 2.22350 A30 1.98566 0.00117 0.00000 0.02817 0.02812 2.01378 A31 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A32 1.96839 -0.00044 0.00000 0.00025 0.00016 1.96856 A33 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A34 1.90286 0.00004 0.00000 0.00065 0.00068 1.90354 A35 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83824 A36 1.93632 0.00054 0.00000 0.00175 0.00176 1.93808 A37 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A38 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A39 1.93067 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A40 1.90290 0.00005 0.00000 0.00060 0.00063 1.90354 A41 1.93628 0.00054 0.00000 0.00179 0.00179 1.93807 A42 1.83796 -0.00013 0.00000 0.00027 0.00026 1.83822 A43 1.86694 0.00056 0.00000 -0.00231 -0.00275 1.86419 A44 1.86698 0.00056 0.00000 -0.00233 -0.00279 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A46 1.90450 0.00032 0.00000 0.00997 0.00992 1.91442 A47 1.91239 0.00062 0.00000 0.00450 0.00454 1.91693 A48 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A49 1.91250 0.00062 0.00000 0.00435 0.00439 1.91689 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 1.14278 -0.00029 0.00000 0.00333 0.00325 1.14603 D2 -1.77930 0.00043 0.00000 0.03365 0.03359 -1.74571 D3 2.96105 0.00039 0.00000 0.01749 0.01743 2.97848 D4 0.03897 0.00112 0.00000 0.04782 0.04777 0.08674 D5 -0.60059 -0.00134 0.00000 0.01234 0.01233 -0.58826 D6 2.76051 -0.00062 0.00000 0.04267 0.04268 2.80318 D7 -0.99581 0.00027 0.00000 0.00272 0.00269 -0.99312 D8 1.01269 0.00004 0.00000 0.00859 0.00841 1.02110 D9 3.00084 0.00161 0.00000 0.04055 0.04054 3.04138 D10 -3.11904 0.00030 0.00000 0.00890 0.00888 -3.11015 D11 -1.11054 0.00007 0.00000 0.01477 0.01461 -1.09593 D12 0.87761 0.00164 0.00000 0.04672 0.04674 0.92435 D13 1.12442 0.00043 0.00000 0.00442 0.00444 1.12886 D14 3.13292 0.00020 0.00000 0.01029 0.01016 -3.14011 D15 -1.16212 0.00177 0.00000 0.04224 0.04229 -1.11983 D16 0.56968 0.00117 0.00000 -0.01248 -0.01246 0.55722 D17 -1.53227 0.00098 0.00000 -0.01543 -0.01543 -1.54770 D18 2.74963 0.00111 0.00000 -0.01440 -0.01440 2.73523 D19 -1.20529 -0.00032 0.00000 -0.00985 -0.00979 -1.21509 D20 2.97594 -0.00051 0.00000 -0.01280 -0.01276 2.96318 D21 0.97465 -0.00039 0.00000 -0.01176 -0.01173 0.96292 D22 -2.97622 -0.00053 0.00000 -0.02061 -0.02060 -2.99682 D23 1.20502 -0.00072 0.00000 -0.02356 -0.02357 1.18144 D24 -0.79627 -0.00059 0.00000 -0.02253 -0.02254 -0.81881 D25 0.00050 0.00000 0.00000 -0.00045 -0.00045 0.00005 D26 -2.92289 0.00073 0.00000 0.03032 0.03038 -2.89251 D27 2.92357 -0.00073 0.00000 -0.03095 -0.03101 2.89256 D28 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D29 -1.14253 0.00029 0.00000 -0.00351 -0.00343 -1.14596 D30 -2.96045 -0.00040 0.00000 -0.01824 -0.01817 -2.97862 D31 0.59990 0.00134 0.00000 -0.01158 -0.01157 0.58833 D32 1.77987 -0.00043 0.00000 -0.03410 -0.03403 1.74583 D33 -0.03806 -0.00112 0.00000 -0.04883 -0.04878 -0.08683 D34 -2.76089 0.00062 0.00000 -0.04217 -0.04218 -2.80306 D35 0.99552 -0.00028 0.00000 -0.00277 -0.00273 0.99278 D36 -1.01288 -0.00004 0.00000 -0.00872 -0.00855 -1.02143 D37 -3.00108 -0.00161 0.00000 -0.04064 -0.04063 -3.04172 D38 3.11877 -0.00031 0.00000 -0.00894 -0.00892 3.10985 D39 1.11037 -0.00007 0.00000 -0.01489 -0.01473 1.09564 D40 -0.87783 -0.00164 0.00000 -0.04681 -0.04682 -0.92465 D41 -1.12461 -0.00043 0.00000 -0.00450 -0.00451 -1.12912 D42 -3.13301 -0.00019 0.00000 -0.01045 -0.01032 3.13985 D43 1.16197 -0.00176 0.00000 -0.04237 -0.04241 1.11956 D44 1.53233 -0.00098 0.00000 0.01495 0.01494 1.54727 D45 -0.56957 -0.00117 0.00000 0.01195 0.01193 -0.55764 D46 -2.74960 -0.00111 0.00000 0.01395 0.01395 -2.73565 D47 -2.97696 0.00052 0.00000 0.01338 0.01335 -2.96361 D48 1.20432 0.00033 0.00000 0.01039 0.01033 1.21466 D49 -0.97570 0.00039 0.00000 0.01239 0.01236 -0.96334 D50 -1.20621 0.00072 0.00000 0.02453 0.02454 -1.18167 D51 2.97507 0.00053 0.00000 0.02154 0.02153 2.99660 D52 0.79505 0.00059 0.00000 0.02354 0.02355 0.81860 D53 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D54 -1.93457 -0.00207 0.00000 -0.01210 -0.01206 -1.94664 D55 1.78104 0.00026 0.00000 -0.01012 -0.01006 1.77098 D56 1.93435 0.00207 0.00000 0.01269 0.01265 1.94700 D57 -0.00037 0.00000 0.00000 0.00056 0.00056 0.00019 D58 -2.56793 0.00233 0.00000 0.00253 0.00256 -2.56537 D59 -1.77923 -0.00027 0.00000 0.00829 0.00825 -1.77098 D60 2.56924 -0.00234 0.00000 -0.00385 -0.00385 2.56540 D61 0.00168 -0.00001 0.00000 -0.00187 -0.00184 -0.00017 D62 1.90288 0.00032 0.00000 0.03264 0.03262 1.93550 D63 -0.08283 -0.00001 0.00000 0.03148 0.03137 -0.05146 D64 -2.75101 0.00275 0.00000 0.05746 0.05776 -2.69325 D65 -1.90299 -0.00032 0.00000 -0.03275 -0.03272 -1.93571 D66 0.08342 0.00001 0.00000 -0.03237 -0.03226 0.05115 D67 2.74982 -0.00275 0.00000 -0.05632 -0.05655 2.69328 D68 0.00007 0.00000 0.00000 0.00021 0.00021 0.00028 D69 2.08999 0.00050 0.00000 0.00458 0.00459 2.09458 D70 -2.17681 0.00068 0.00000 0.00627 0.00629 -2.17053 D71 -2.08983 -0.00050 0.00000 -0.00417 -0.00418 -2.09400 D72 0.00010 0.00000 0.00000 0.00020 0.00020 0.00029 D73 2.01647 0.00017 0.00000 0.00188 0.00190 2.01837 D74 2.17702 -0.00067 0.00000 -0.00592 -0.00594 2.17107 D75 -2.01624 -0.00017 0.00000 -0.00155 -0.00157 -2.01781 D76 0.00014 0.00000 0.00000 0.00013 0.00013 0.00027 D77 0.13245 0.00015 0.00000 -0.05029 -0.05029 0.08216 D78 2.19270 0.00124 0.00000 -0.02860 -0.02857 2.16413 D79 -1.94157 -0.00148 0.00000 -0.06265 -0.06264 -2.00421 D80 -0.13267 -0.00015 0.00000 0.05063 0.05062 -0.08204 D81 -2.19290 -0.00124 0.00000 0.02893 0.02889 -2.16401 D82 1.94128 0.00147 0.00000 0.06309 0.06307 2.00435 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217392 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-9.747871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065157 -1.365743 0.349098 2 6 0 -0.705766 -0.704801 1.510116 3 6 0 -0.706224 0.706314 1.509208 4 6 0 -1.066109 1.365520 0.347326 5 6 0 0.701162 0.690570 -0.957061 6 6 0 0.701761 -0.691491 -0.956011 7 1 0 -0.924336 2.443192 0.283880 8 1 0 -0.922556 -2.443384 0.287006 9 6 0 -2.110767 0.777845 -0.578657 10 1 0 -3.096013 1.136468 -0.250206 11 6 0 -2.110068 -0.780002 -0.577809 12 1 0 -1.982843 1.171717 -1.595873 13 1 0 -3.095093 -1.139147 -0.249256 14 1 0 -1.981518 -1.174863 -1.594565 15 1 0 -0.212959 -1.244808 2.315161 16 1 0 -0.213774 1.247688 2.313551 17 8 0 1.812980 1.149706 -0.262294 18 8 0 1.813790 -1.148649 -0.260364 19 1 0 0.338582 1.345881 -1.735705 20 1 0 0.339649 -1.348380 -1.733533 21 6 0 2.486586 0.001205 0.242012 22 1 0 3.530030 0.001292 -0.105469 23 1 0 2.453825 0.002092 1.338731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383462 0.000000 3 C 2.401688 1.411115 0.000000 4 C 2.731264 2.401698 1.383488 0.000000 5 C 3.009045 3.164406 2.839624 2.297876 0.000000 6 C 2.297808 2.839558 3.164425 3.009210 1.382061 7 H 3.812095 3.385452 2.136761 1.088808 2.693300 8 H 1.088807 2.136742 3.385435 3.812085 3.742436 9 C 2.559101 2.921513 2.517348 1.514634 2.838618 10 H 3.277896 3.493177 2.998610 2.128384 3.888059 11 C 1.514625 2.517369 2.921567 2.559100 3.195220 12 H 3.326224 3.847001 3.389379 2.157310 2.800620 13 H 2.128383 2.998822 3.493511 3.278116 4.273220 14 H 2.157309 3.389328 3.846896 3.326028 3.329118 15 H 2.146222 1.087458 2.167890 3.378469 3.910082 16 H 3.378454 2.167897 1.087456 2.146253 3.441568 17 O 3.871040 3.595096 3.111464 2.950825 1.389117 18 O 2.950747 3.111232 3.594822 3.870938 2.259658 19 H 3.697268 3.978858 3.468447 2.512481 1.080362 20 H 2.512197 3.468190 3.978817 3.697483 2.211541 21 C 3.807215 3.506799 3.506708 3.807110 2.258481 22 H 4.815719 4.588098 4.588037 4.815666 3.033612 23 H 3.903021 3.242234 3.242052 3.902788 2.969257 6 7 8 9 10 6 C 0.000000 7 H 3.742694 0.000000 8 H 2.693070 4.886577 0.000000 9 C 3.195569 2.219228 3.540837 0.000000 10 H 4.273486 2.590165 4.222304 1.098726 0.000000 11 C 2.838530 3.540826 2.219217 1.557847 2.179970 12 H 3.329875 2.504109 4.211698 1.098285 1.746771 13 H 3.887930 4.222508 2.590082 2.179968 2.275616 14 H 2.800248 4.211474 2.504168 2.204959 2.896835 15 H 3.441429 4.270071 2.460391 4.008364 4.534709 16 H 3.910071 2.460425 4.270043 3.490588 3.859083 17 O 2.259659 3.076412 4.549196 3.954006 4.909026 18 O 1.389074 4.549160 3.076287 4.383474 5.415536 19 H 2.211494 2.622552 4.476645 2.767804 3.747933 20 H 1.080355 4.477011 2.621979 3.443706 4.492048 21 C 2.258470 4.195168 4.195270 4.734165 5.718086 22 H 3.033558 5.094687 5.094703 5.713627 6.724136 23 H 2.969280 4.299261 4.299584 5.011354 5.883215 11 12 13 14 15 11 C 0.000000 12 H 2.204961 0.000000 13 H 1.098729 2.896649 0.000000 14 H 1.098287 2.346581 1.746763 0.000000 15 H 3.490607 4.926284 3.859287 4.291696 0.000000 16 H 4.008419 4.291734 4.535082 4.926160 2.492497 17 O 4.383336 4.023331 5.415552 4.645082 4.059729 18 O 3.953902 4.645655 4.908905 4.023077 3.278763 19 H 3.443253 2.332146 4.491661 3.428839 4.839977 20 H 2.767646 3.429841 3.747574 2.331788 4.087545 21 C 4.734091 4.972295 5.718119 4.971931 3.624643 22 H 5.713513 5.829491 6.724100 5.829057 4.628409 23 H 5.011378 5.446462 5.883419 5.446257 3.101598 16 17 18 19 20 16 H 0.000000 17 O 3.279071 0.000000 18 O 4.059370 2.298356 0.000000 19 H 4.087935 2.093627 3.252007 0.000000 20 H 4.839910 3.252027 2.093612 2.694261 0.000000 21 C 3.624491 1.423770 1.423798 3.214566 3.214575 22 H 4.628307 2.071644 2.071674 3.827653 3.827627 23 H 3.101268 2.071468 2.071462 3.966380 3.966398 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097209 1.801092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079789 1.365635 0.295459 2 6 0 0.771939 0.705652 1.471732 3 6 0 0.771890 -0.705463 1.471835 4 6 0 1.079759 -1.365629 0.295639 5 6 0 -0.743311 -0.690969 -0.929711 6 6 0 -0.743406 0.691092 -0.929644 7 1 0 0.934959 -2.443294 0.239318 8 1 0 0.934935 2.443283 0.238955 9 6 0 2.082587 -0.778994 -0.676119 10 1 0 3.081290 -1.137740 -0.391353 11 6 0 2.082441 0.778854 -0.676377 12 1 0 1.909618 -1.173546 -1.686387 13 1 0 3.081166 1.137876 -0.392023 14 1 0 1.909128 1.173035 -1.686733 15 1 0 0.315439 1.246413 2.297414 16 1 0 0.315358 -1.246084 2.297588 17 8 0 -1.823428 -1.149206 -0.186063 18 8 0 -1.823392 1.149150 -0.185776 19 1 0 -0.415780 -1.346968 -1.723167 20 1 0 -0.415859 1.347294 -1.722916 21 6 0 -2.473663 -0.000102 0.346736 22 1 0 -3.531470 -0.000058 0.045797 23 1 0 -2.392375 -0.000217 1.440929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282100 1.0116477 0.9431840 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1556562531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000268 -0.008544 0.000106 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149405 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000536955 -0.000003985 -0.000942632 2 6 -0.000390691 0.000463412 0.000605072 3 6 -0.000396052 -0.000454034 0.000584339 4 6 0.000535322 -0.000010856 -0.000924217 5 6 -0.000655241 0.001229431 0.000478743 6 6 -0.000677267 -0.001222550 0.000496337 7 1 -0.000216871 0.000045464 0.000258681 8 1 -0.000223339 -0.000047235 0.000263003 9 6 -0.000495182 0.000109793 0.000201964 10 1 -0.000050518 0.000022380 -0.000074098 11 6 -0.000507152 -0.000109038 0.000202635 12 1 0.000090142 -0.000020441 0.000022558 13 1 -0.000049416 -0.000021329 -0.000075863 14 1 0.000091016 0.000018552 0.000022863 15 1 -0.000031949 0.000000718 0.000052635 16 1 -0.000030563 -0.000000423 0.000053074 17 8 0.000611968 -0.000155942 0.000094721 18 8 0.000632471 0.000158749 0.000095433 19 1 0.000238472 -0.000254125 -0.000520704 20 1 0.000241320 0.000255861 -0.000528135 21 6 0.000491654 -0.000003336 0.000082672 22 1 0.000063372 -0.000000849 -0.000240726 23 1 0.000191552 -0.000000217 -0.000208354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229431 RMS 0.000400033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850913 RMS 0.000235357 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14571 0.18643 0.19023 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35265 0.35278 Eigenvalues --- 0.35973 0.36064 0.37503 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R9 R2 D60 D58 D64 1 0.56208 0.56205 0.17474 -0.17451 -0.15443 D67 R12 D31 D5 D45 1 0.15424 -0.12449 -0.11770 0.11758 0.11195 RFO step: Lambda0=7.309530061D-06 Lambda=-1.89203057D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396767 RMS(Int)= 0.00047529 Iteration 2 RMS(Cart)= 0.00056973 RMS(Int)= 0.00011902 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 0.00052 0.00000 -0.00023 -0.00025 2.61412 R2 4.34223 0.00051 0.00000 0.01935 0.01934 4.36157 R3 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R4 2.86223 0.00019 0.00000 0.00072 0.00075 2.86297 R5 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R6 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R7 2.61441 0.00050 0.00000 -0.00050 -0.00052 2.61389 R8 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R9 4.34236 0.00050 0.00000 0.02328 0.02327 4.36563 R10 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R11 2.86224 0.00018 0.00000 0.00055 0.00058 2.86282 R12 2.61172 0.00085 0.00000 0.00048 0.00048 2.61219 R13 2.62505 0.00071 0.00000 0.00047 0.00047 2.62553 R14 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R15 2.62497 0.00072 0.00000 0.00102 0.00103 2.62600 R16 2.04158 0.00014 0.00000 0.00093 0.00093 2.04251 R17 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R18 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R19 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R20 2.07630 0.00003 0.00000 0.00011 0.00011 2.07640 R21 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07551 R22 2.69054 0.00008 0.00000 0.00014 0.00012 2.69065 R23 2.69059 0.00007 0.00000 -0.00018 -0.00019 2.69039 R24 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 1.70794 0.00034 0.00000 0.00022 0.00025 1.70818 A2 2.07908 -0.00001 0.00000 -0.00182 -0.00185 2.07723 A3 2.10370 -0.00013 0.00000 -0.00005 -0.00005 2.10364 A4 1.72878 -0.00001 0.00000 0.00571 0.00572 1.73450 A5 1.64028 -0.00002 0.00000 -0.00056 -0.00061 1.63967 A6 2.02440 0.00000 0.00000 -0.00029 -0.00026 2.02414 A7 2.06817 -0.00001 0.00000 0.00052 0.00054 2.06871 A8 2.09642 0.00003 0.00000 0.00041 0.00040 2.09682 A9 2.09117 -0.00003 0.00000 -0.00042 -0.00044 2.09073 A10 2.06815 0.00000 0.00000 0.00078 0.00080 2.06896 A11 2.09118 -0.00003 0.00000 -0.00050 -0.00052 2.09066 A12 2.09644 0.00003 0.00000 0.00029 0.00028 2.09671 A13 1.70793 0.00034 0.00000 -0.00071 -0.00068 1.70725 A14 2.07907 -0.00001 0.00000 -0.00170 -0.00173 2.07735 A15 2.10362 -0.00012 0.00000 0.00051 0.00050 2.10412 A16 1.72896 -0.00002 0.00000 0.00565 0.00566 1.73462 A17 1.64030 -0.00002 0.00000 -0.00145 -0.00149 1.63881 A18 2.02441 0.00000 0.00000 -0.00018 -0.00015 2.02426 A19 1.86882 -0.00012 0.00000 -0.00171 -0.00170 1.86712 A20 1.80757 0.00078 0.00000 0.00147 0.00159 1.80916 A21 1.54363 -0.00001 0.00000 0.00290 0.00286 1.54649 A22 1.90688 -0.00029 0.00000 0.00047 0.00026 1.90714 A23 2.22340 -0.00006 0.00000 -0.00560 -0.00554 2.21787 A24 2.01374 0.00004 0.00000 0.00379 0.00390 2.01764 A25 1.86871 -0.00012 0.00000 -0.00060 -0.00059 1.86812 A26 1.80758 0.00078 0.00000 0.00154 0.00166 1.80924 A27 1.54341 0.00000 0.00000 0.00440 0.00437 1.54778 A28 1.90693 -0.00029 0.00000 0.00012 -0.00010 1.90683 A29 2.22350 -0.00006 0.00000 -0.00640 -0.00634 2.21716 A30 2.01378 0.00005 0.00000 0.00338 0.00348 2.01727 A31 1.88502 0.00006 0.00000 0.00090 0.00090 1.88592 A32 1.96856 0.00001 0.00000 0.00044 0.00042 1.96898 A33 1.92490 -0.00007 0.00000 -0.00137 -0.00137 1.92353 A34 1.90354 -0.00002 0.00000 0.00123 0.00123 1.90477 A35 1.83824 0.00000 0.00000 -0.00011 -0.00011 1.83813 A36 1.93808 0.00002 0.00000 -0.00103 -0.00102 1.93706 A37 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A38 1.88502 0.00007 0.00000 0.00074 0.00074 1.88577 A39 1.92491 -0.00007 0.00000 -0.00135 -0.00135 1.92356 A40 1.90354 -0.00002 0.00000 0.00131 0.00130 1.90484 A41 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93699 A42 1.83822 0.00000 0.00000 0.00004 0.00004 1.83826 A43 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 A44 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91693 0.00009 0.00000 -0.00195 -0.00178 1.91515 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91689 0.00009 0.00000 -0.00165 -0.00149 1.91540 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 1.14603 -0.00008 0.00000 0.00141 0.00137 1.14740 D2 -1.74571 -0.00005 0.00000 -0.00080 -0.00082 -1.74654 D3 2.97848 0.00011 0.00000 0.00775 0.00773 2.98622 D4 0.08674 0.00014 0.00000 0.00555 0.00554 0.09228 D5 -0.58826 -0.00023 0.00000 0.00195 0.00195 -0.58631 D6 2.80318 -0.00020 0.00000 -0.00026 -0.00025 2.80294 D7 -0.99312 0.00011 0.00000 0.00084 0.00088 -0.99224 D8 1.02110 0.00009 0.00000 0.00142 0.00128 1.02238 D9 3.04138 0.00020 0.00000 0.00617 0.00615 3.04753 D10 -3.11015 0.00003 0.00000 0.00121 0.00126 -3.10889 D11 -1.09593 0.00001 0.00000 0.00179 0.00166 -1.09427 D12 0.92435 0.00012 0.00000 0.00653 0.00653 0.93088 D13 1.12886 0.00003 0.00000 0.00071 0.00074 1.12960 D14 -3.14011 0.00001 0.00000 0.00129 0.00114 -3.13896 D15 -1.11983 0.00012 0.00000 0.00604 0.00601 -1.11382 D16 0.55722 0.00022 0.00000 -0.00109 -0.00109 0.55613 D17 -1.54770 0.00020 0.00000 -0.00349 -0.00349 -1.55119 D18 2.73523 0.00020 0.00000 -0.00324 -0.00324 2.73199 D19 -1.21509 -0.00014 0.00000 -0.00098 -0.00100 -1.21609 D20 2.96318 -0.00016 0.00000 -0.00339 -0.00339 2.95978 D21 0.96292 -0.00016 0.00000 -0.00314 -0.00315 0.95977 D22 -2.99682 -0.00012 0.00000 -0.00708 -0.00709 -3.00390 D23 1.18144 -0.00014 0.00000 -0.00948 -0.00948 1.17196 D24 -0.81881 -0.00014 0.00000 -0.00923 -0.00923 -0.82804 D25 0.00005 0.00000 0.00000 0.00027 0.00027 0.00031 D26 -2.89251 0.00002 0.00000 -0.00232 -0.00231 -2.89482 D27 2.89256 -0.00002 0.00000 0.00259 0.00257 2.89514 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.14596 0.00008 0.00000 -0.00119 -0.00115 -1.14711 D30 -2.97862 -0.00011 0.00000 -0.00693 -0.00691 -2.98554 D31 0.58833 0.00023 0.00000 -0.00322 -0.00322 0.58511 D32 1.74583 0.00005 0.00000 0.00130 0.00132 1.74715 D33 -0.08683 -0.00014 0.00000 -0.00445 -0.00444 -0.09128 D34 -2.80306 0.00020 0.00000 -0.00074 -0.00075 -2.80381 D35 0.99278 -0.00011 0.00000 0.00047 0.00043 0.99322 D36 -1.02143 -0.00009 0.00000 -0.00002 0.00012 -1.02130 D37 -3.04172 -0.00020 0.00000 -0.00479 -0.00478 -3.04649 D38 3.10985 -0.00003 0.00000 -0.00004 -0.00009 3.10976 D39 1.09564 -0.00001 0.00000 -0.00053 -0.00040 1.09524 D40 -0.92465 -0.00012 0.00000 -0.00530 -0.00530 -0.92994 D41 -1.12912 -0.00003 0.00000 0.00037 0.00034 -1.12878 D42 3.13985 -0.00001 0.00000 -0.00012 0.00003 3.13989 D43 1.11956 -0.00012 0.00000 -0.00490 -0.00487 1.11470 D44 1.54727 -0.00020 0.00000 0.00639 0.00639 1.55367 D45 -0.55764 -0.00022 0.00000 0.00396 0.00397 -0.55367 D46 -2.73565 -0.00020 0.00000 0.00605 0.00605 -2.72960 D47 -2.96361 0.00016 0.00000 0.00477 0.00477 -2.95884 D48 1.21466 0.00014 0.00000 0.00234 0.00235 1.21700 D49 -0.96334 0.00017 0.00000 0.00442 0.00443 -0.95892 D50 -1.18167 0.00013 0.00000 0.01035 0.01036 -1.17131 D51 2.99660 0.00011 0.00000 0.00792 0.00793 3.00454 D52 0.81860 0.00014 0.00000 0.01001 0.01001 0.82861 D53 0.00017 0.00000 0.00000 -0.00075 -0.00075 -0.00058 D54 -1.94664 -0.00071 0.00000 -0.00229 -0.00233 -1.94897 D55 1.77098 -0.00013 0.00000 0.00165 0.00164 1.77262 D56 1.94700 0.00071 0.00000 0.00032 0.00036 1.94737 D57 0.00019 0.00000 0.00000 -0.00122 -0.00122 -0.00102 D58 -2.56537 0.00058 0.00000 0.00272 0.00275 -2.56262 D59 -1.77098 0.00014 0.00000 -0.00058 -0.00057 -1.77155 D60 2.56540 -0.00058 0.00000 -0.00211 -0.00215 2.56325 D61 -0.00017 0.00000 0.00000 0.00183 0.00182 0.00165 D62 1.93550 0.00019 0.00000 0.04191 0.04189 1.97739 D63 -0.05146 0.00006 0.00000 0.04294 0.04294 -0.00852 D64 -2.69325 0.00058 0.00000 0.04701 0.04706 -2.64619 D65 -1.93571 -0.00018 0.00000 -0.04113 -0.04111 -1.97682 D66 0.05115 -0.00006 0.00000 -0.04101 -0.04102 0.01014 D67 2.69328 -0.00058 0.00000 -0.04787 -0.04793 2.64535 D68 0.00028 0.00000 0.00000 -0.00172 -0.00172 -0.00144 D69 2.09458 0.00007 0.00000 0.00037 0.00037 2.09495 D70 -2.17053 0.00007 0.00000 0.00058 0.00058 -2.16995 D71 -2.09400 -0.00007 0.00000 -0.00398 -0.00398 -2.09798 D72 0.00029 0.00000 0.00000 -0.00189 -0.00189 -0.00159 D73 2.01837 0.00000 0.00000 -0.00168 -0.00168 2.01670 D74 2.17107 -0.00007 0.00000 -0.00400 -0.00400 2.16708 D75 -2.01781 0.00000 0.00000 -0.00191 -0.00191 -2.01972 D76 0.00027 0.00000 0.00000 -0.00170 -0.00170 -0.00143 D77 0.08216 -0.00009 0.00000 -0.06754 -0.06754 0.01462 D78 2.16413 -0.00022 0.00000 -0.06498 -0.06508 2.09905 D79 -2.00421 -0.00017 0.00000 -0.06536 -0.06526 -2.06947 D80 -0.08204 0.00009 0.00000 0.06682 0.06681 -0.01523 D81 -2.16401 0.00022 0.00000 0.06427 0.06436 -2.09965 D82 2.00435 0.00016 0.00000 0.06445 0.06435 2.06870 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178932 0.001800 NO RMS Displacement 0.023926 0.001200 NO Predicted change in Energy=-9.470788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078009 -1.366397 0.354849 2 6 0 -0.728512 -0.704733 1.518318 3 6 0 -0.729668 0.706756 1.517457 4 6 0 -1.080535 1.366673 0.353550 5 6 0 0.708553 0.690918 -0.942405 6 6 0 0.708335 -0.691394 -0.941460 7 1 0 -0.943944 2.445425 0.296186 8 1 0 -0.940263 -2.445085 0.298936 9 6 0 -2.114837 0.777900 -0.583793 10 1 0 -3.104037 1.138001 -0.268867 11 6 0 -2.114199 -0.780326 -0.582230 12 1 0 -1.973182 1.170276 -1.599807 13 1 0 -3.102562 -1.140665 -0.265019 14 1 0 -1.973673 -1.174555 -1.597671 15 1 0 -0.243728 -1.244116 2.328636 16 1 0 -0.245749 1.247862 2.327154 17 8 0 1.815183 1.149771 -0.238724 18 8 0 1.815860 -1.149309 -0.238080 19 1 0 0.351642 1.342000 -1.727798 20 1 0 0.352312 -1.342856 -1.727002 21 6 0 2.517613 0.000482 0.222823 22 1 0 3.540071 0.000656 -0.185209 23 1 0 2.548511 0.000936 1.319443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383331 0.000000 3 C 2.402282 1.411490 0.000000 4 C 2.733071 2.402359 1.383213 0.000000 5 C 3.017816 3.173035 2.849500 2.310190 0.000000 6 C 2.308044 2.848721 3.173160 3.018732 1.382313 7 H 3.814630 3.385781 2.135507 1.088878 2.709825 8 H 1.088884 2.135545 3.385741 3.814729 3.754202 9 C 2.560091 2.922151 2.517738 1.514941 2.847402 10 H 3.281131 3.497544 3.002425 2.129379 3.897355 11 C 1.515020 2.517566 2.921818 2.560029 3.203468 12 H 3.325166 3.845461 3.387996 2.156617 2.802439 13 H 2.129321 3.001073 3.495828 3.279934 4.282306 14 H 2.156699 3.388295 3.845894 3.326079 3.332221 15 H 2.146348 1.087458 2.167960 3.378968 3.918023 16 H 3.378904 2.167927 1.087466 2.146182 3.451217 17 O 3.879946 3.605102 3.123571 2.963615 1.389368 18 O 2.961954 3.123525 3.606467 3.881919 2.260230 19 H 3.703611 3.986617 3.479144 2.526608 1.080803 20 H 2.525961 3.479581 3.987243 3.704497 2.208786 21 C 3.848933 3.565524 3.566473 3.851004 2.259902 22 H 4.846355 4.649772 4.650626 4.848326 3.011196 23 H 3.993956 3.358035 3.359144 3.996018 2.996245 6 7 8 9 10 6 C 0.000000 7 H 3.755187 0.000000 8 H 2.707746 4.890512 0.000000 9 C 3.202663 2.219458 3.542098 0.000000 10 H 4.281734 2.587401 4.224076 1.098803 0.000000 11 C 2.846691 3.542115 2.219460 1.558226 2.181273 12 H 3.330131 2.506018 4.212242 1.098322 1.746791 13 H 3.896454 4.223106 2.587488 2.181309 2.278670 14 H 2.803074 4.213229 2.505853 2.204531 2.896784 15 H 3.450427 4.270114 2.459098 4.008969 4.539038 16 H 3.918524 2.458956 4.270114 3.491127 3.862798 17 O 2.260274 3.094774 4.561200 3.962627 4.919326 18 O 1.389620 4.563341 3.092513 4.391359 5.425691 19 H 2.209129 2.644352 4.485386 2.776774 3.756569 20 H 1.080848 4.486050 2.643877 3.448384 4.497461 21 C 2.260030 4.238574 4.235976 4.765983 5.756618 22 H 3.011574 5.129818 5.127323 5.721972 6.741270 23 H 2.996206 4.384042 4.381323 5.096351 5.980547 11 12 13 14 15 11 C 0.000000 12 H 2.204586 0.000000 13 H 1.098785 2.897863 0.000000 14 H 1.098310 2.344833 1.746855 0.000000 15 H 3.490974 4.924730 3.861434 4.291087 0.000000 16 H 4.008636 4.290813 4.537158 4.925249 2.491980 17 O 4.391276 4.025503 5.425035 4.648081 4.069538 18 O 3.962317 4.646679 4.918504 4.026126 3.292252 19 H 3.449198 2.334669 4.498319 3.428859 4.847383 20 H 2.776801 3.426359 3.756918 2.335649 4.100392 21 C 4.765653 4.985744 5.755569 4.986638 3.688966 22 H 5.721742 5.810771 6.740442 5.811845 4.710203 23 H 5.095841 5.507730 5.978997 5.508311 3.219507 16 17 18 19 20 16 H 0.000000 17 O 3.292536 0.000000 18 O 4.071497 2.299080 0.000000 19 H 4.099802 2.096723 3.251126 0.000000 20 H 4.848266 3.250870 2.096742 2.684857 0.000000 21 C 3.690574 1.423832 1.423695 3.208742 3.208568 22 H 4.711680 2.073299 2.073191 3.787462 3.787342 23 H 3.221521 2.070139 2.070198 3.988781 3.988722 21 22 23 21 C 0.000000 22 H 1.100869 0.000000 23 H 1.097055 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090793 1.366351 0.294519 2 6 0 0.794873 0.704623 1.472718 3 6 0 0.795941 -0.706867 1.471715 4 6 0 1.093164 -1.366718 0.292931 5 6 0 -0.753322 -0.690823 -0.919766 6 6 0 -0.753014 0.691489 -0.918743 7 1 0 0.954056 -2.445463 0.241808 8 1 0 0.950670 2.445047 0.245036 9 6 0 2.083516 -0.777916 -0.690716 10 1 0 3.086077 -1.138068 -0.421403 11 6 0 2.083003 0.780309 -0.689026 12 1 0 1.895510 -1.170222 -1.699210 13 1 0 3.084857 1.140598 -0.417346 14 1 0 1.896177 1.174610 -1.696949 15 1 0 0.347691 1.243967 2.304402 16 1 0 0.349557 -1.248011 2.302671 17 8 0 -1.826612 -1.149688 -0.166218 18 8 0 -1.827182 1.149392 -0.165396 19 1 0 -0.432742 -1.341866 -1.720708 20 1 0 -0.433284 1.342991 -1.719711 21 6 0 -2.507150 -0.000408 0.327059 22 1 0 -3.547207 -0.000524 -0.033765 23 1 0 -2.487841 -0.000932 1.423944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294194 1.0021257 0.9342760 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8474501328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000371 -0.002194 -0.000136 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276923 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000071512 -0.000015939 0.000112439 2 6 -0.000113716 -0.000073337 -0.000116707 3 6 -0.000113984 0.000059707 -0.000081146 4 6 -0.000035110 0.000030604 0.000068392 5 6 0.000047263 -0.000199451 -0.000060097 6 6 0.000137007 0.000197542 -0.000115998 7 1 -0.000003959 -0.000011068 -0.000030364 8 1 0.000009052 0.000014449 -0.000038730 9 6 0.000053648 -0.000082322 -0.000034476 10 1 0.000043501 -0.000015255 0.000015520 11 6 0.000084758 0.000077554 -0.000037689 12 1 -0.000024364 -0.000015326 0.000010376 13 1 0.000040264 0.000015469 0.000017430 14 1 -0.000025125 0.000015207 0.000009014 15 1 0.000008211 -0.000015580 -0.000027411 16 1 0.000002944 0.000016355 -0.000026009 17 8 -0.000024715 -0.000163291 0.000187105 18 8 -0.000084956 0.000153628 0.000190019 19 1 -0.000041564 0.000070799 0.000096905 20 1 -0.000055166 -0.000074060 0.000112702 21 6 0.000012555 0.000013671 0.000306301 22 1 -0.000007694 0.000001225 -0.000181024 23 1 0.000162663 -0.000000582 -0.000376554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376554 RMS 0.000100388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371426 RMS 0.000069814 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25512 0.25891 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35265 0.35278 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39112 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D60 D58 D64 1 0.56194 0.56171 0.17452 -0.17428 -0.15278 D67 R12 D31 D5 D16 1 0.15272 -0.12458 -0.11765 0.11759 -0.11190 RFO step: Lambda0=2.226572877D-07 Lambda=-1.59168887D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04014748 RMS(Int)= 0.00180413 Iteration 2 RMS(Cart)= 0.00217774 RMS(Int)= 0.00051178 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00051177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 -0.00016 0.00000 -0.00101 -0.00108 2.61303 R2 4.36157 0.00003 0.00000 0.01460 0.01455 4.37612 R3 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05773 R4 2.86297 -0.00006 0.00000 -0.00082 -0.00071 2.86226 R5 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R6 2.05500 -0.00001 0.00000 -0.00027 -0.00027 2.05473 R7 2.61389 -0.00013 0.00000 0.00100 0.00092 2.61481 R8 2.05501 -0.00001 0.00000 -0.00042 -0.00042 2.05460 R9 4.36563 0.00002 0.00000 -0.02058 -0.02061 4.34501 R10 2.05768 -0.00001 0.00000 0.00014 0.00014 2.05782 R11 2.86282 -0.00005 0.00000 0.00055 0.00067 2.86349 R12 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R13 2.62553 0.00007 0.00000 0.00222 0.00232 2.62785 R14 2.04242 -0.00001 0.00000 0.00094 0.00094 2.04336 R15 2.62600 0.00003 0.00000 -0.00215 -0.00218 2.62382 R16 2.04251 -0.00002 0.00000 0.00018 0.00018 2.04269 R17 2.07644 -0.00004 0.00000 -0.00032 -0.00032 2.07611 R18 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R19 2.07553 -0.00002 0.00000 -0.00002 -0.00002 2.07551 R20 2.07640 -0.00004 0.00000 -0.00002 -0.00002 2.07638 R21 2.07551 -0.00002 0.00000 0.00018 0.00018 2.07569 R22 2.69065 -0.00012 0.00000 -0.00398 -0.00402 2.68663 R23 2.69039 -0.00010 0.00000 -0.00150 -0.00163 2.68876 R24 2.08034 0.00006 0.00000 0.00406 0.00406 2.08440 R25 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07060 A1 1.70818 0.00006 0.00000 -0.00712 -0.00699 1.70119 A2 2.07723 0.00002 0.00000 0.00045 0.00034 2.07757 A3 2.10364 -0.00002 0.00000 0.00288 0.00282 2.10646 A4 1.73450 -0.00001 0.00000 0.00192 0.00196 1.73646 A5 1.63967 -0.00007 0.00000 -0.00159 -0.00176 1.63791 A6 2.02414 0.00000 0.00000 -0.00040 -0.00025 2.02390 A7 2.06871 0.00001 0.00000 0.00096 0.00104 2.06975 A8 2.09682 -0.00003 0.00000 -0.00009 -0.00013 2.09669 A9 2.09073 0.00002 0.00000 0.00019 0.00013 2.09086 A10 2.06896 0.00000 0.00000 -0.00128 -0.00120 2.06776 A11 2.09066 0.00002 0.00000 0.00076 0.00071 2.09137 A12 2.09671 -0.00003 0.00000 0.00090 0.00086 2.09757 A13 1.70725 0.00006 0.00000 0.00108 0.00121 1.70846 A14 2.07735 0.00002 0.00000 -0.00064 -0.00075 2.07659 A15 2.10412 -0.00002 0.00000 -0.00148 -0.00154 2.10258 A16 1.73462 0.00000 0.00000 0.00151 0.00154 1.73616 A17 1.63881 -0.00006 0.00000 0.00601 0.00584 1.64465 A18 2.02426 0.00001 0.00000 -0.00144 -0.00131 2.02295 A19 1.86712 0.00000 0.00000 0.00454 0.00454 1.87166 A20 1.80916 0.00018 0.00000 -0.00647 -0.00590 1.80326 A21 1.54649 -0.00014 0.00000 0.00503 0.00492 1.55141 A22 1.90714 -0.00006 0.00000 -0.00219 -0.00305 1.90409 A23 2.21787 0.00008 0.00000 -0.00236 -0.00213 2.21574 A24 2.01764 -0.00004 0.00000 0.00241 0.00288 2.02052 A25 1.86812 0.00000 0.00000 -0.00435 -0.00431 1.86381 A26 1.80924 0.00017 0.00000 -0.00741 -0.00688 1.80236 A27 1.54778 -0.00014 0.00000 -0.00688 -0.00697 1.54081 A28 1.90683 -0.00005 0.00000 0.00074 -0.00025 1.90658 A29 2.21716 0.00009 0.00000 0.00402 0.00421 2.22137 A30 2.01727 -0.00004 0.00000 0.00583 0.00627 2.02354 A31 1.88592 -0.00002 0.00000 -0.00068 -0.00067 1.88525 A32 1.96898 0.00001 0.00000 0.00001 -0.00005 1.96893 A33 1.92353 0.00002 0.00000 -0.00007 -0.00005 1.92348 A34 1.90477 0.00000 0.00000 0.00062 0.00061 1.90538 A35 1.83813 0.00000 0.00000 0.00051 0.00050 1.83863 A36 1.93706 -0.00001 0.00000 -0.00035 -0.00031 1.93675 A37 1.96898 0.00002 0.00000 0.00002 -0.00005 1.96892 A38 1.88577 -0.00003 0.00000 0.00077 0.00079 1.88656 A39 1.92356 0.00002 0.00000 -0.00037 -0.00035 1.92321 A40 1.90484 0.00000 0.00000 0.00001 0.00001 1.90485 A41 1.93699 -0.00001 0.00000 0.00023 0.00027 1.93727 A42 1.83826 0.00001 0.00000 -0.00069 -0.00070 1.83756 A43 1.86559 0.00010 0.00000 0.00192 -0.00145 1.86414 A44 1.86563 0.00011 0.00000 0.00149 -0.00219 1.86344 A45 1.87945 -0.00010 0.00000 0.00054 -0.00224 1.87721 A46 1.91551 -0.00001 0.00000 0.00215 0.00280 1.91830 A47 1.91515 0.00006 0.00000 -0.00083 -0.00010 1.91505 A48 1.91552 -0.00001 0.00000 0.00206 0.00271 1.91823 A49 1.91540 0.00006 0.00000 -0.00322 -0.00249 1.91291 A50 1.92233 0.00000 0.00000 -0.00066 -0.00071 1.92163 D1 1.14740 -0.00004 0.00000 0.00090 0.00075 1.14814 D2 -1.74654 -0.00003 0.00000 -0.00391 -0.00401 -1.75055 D3 2.98622 0.00000 0.00000 -0.00106 -0.00112 2.98509 D4 0.09228 0.00001 0.00000 -0.00587 -0.00588 0.08640 D5 -0.58631 0.00000 0.00000 0.00652 0.00652 -0.57979 D6 2.80294 0.00002 0.00000 0.00171 0.00176 2.80470 D7 -0.99224 0.00003 0.00000 -0.00598 -0.00580 -0.99804 D8 1.02238 0.00005 0.00000 -0.01032 -0.01093 1.01145 D9 3.04753 -0.00001 0.00000 -0.00677 -0.00683 3.04070 D10 -3.10889 0.00000 0.00000 -0.00498 -0.00474 -3.11362 D11 -1.09427 0.00002 0.00000 -0.00933 -0.00986 -1.10413 D12 0.93088 -0.00004 0.00000 -0.00577 -0.00576 0.92512 D13 1.12960 0.00001 0.00000 -0.00454 -0.00441 1.12519 D14 -3.13896 0.00003 0.00000 -0.00888 -0.00954 3.13468 D15 -1.11382 -0.00003 0.00000 -0.00533 -0.00544 -1.11926 D16 0.55613 0.00000 0.00000 -0.01198 -0.01202 0.54411 D17 -1.55119 0.00001 0.00000 -0.01254 -0.01254 -1.56372 D18 2.73199 0.00001 0.00000 -0.01195 -0.01196 2.72003 D19 -1.21609 -0.00003 0.00000 -0.00318 -0.00323 -1.21932 D20 2.95978 -0.00002 0.00000 -0.00373 -0.00375 2.95603 D21 0.95977 -0.00002 0.00000 -0.00315 -0.00318 0.95660 D22 -3.00390 0.00001 0.00000 -0.00446 -0.00449 -3.00839 D23 1.17196 0.00002 0.00000 -0.00501 -0.00501 1.16695 D24 -0.82804 0.00002 0.00000 -0.00443 -0.00444 -0.83248 D25 0.00031 0.00000 0.00000 -0.00296 -0.00297 -0.00265 D26 -2.89482 0.00002 0.00000 -0.00479 -0.00474 -2.89957 D27 2.89514 -0.00003 0.00000 0.00179 0.00173 2.89687 D28 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D29 -1.14711 0.00005 0.00000 -0.00297 -0.00283 -1.14994 D30 -2.98554 0.00000 0.00000 -0.00522 -0.00517 -2.99070 D31 0.58511 0.00000 0.00000 0.00447 0.00448 0.58959 D32 1.74715 0.00003 0.00000 -0.00116 -0.00107 1.74608 D33 -0.09128 -0.00001 0.00000 -0.00341 -0.00341 -0.09468 D34 -2.80381 -0.00002 0.00000 0.00628 0.00624 -2.79757 D35 0.99322 -0.00003 0.00000 -0.00294 -0.00311 0.99011 D36 -1.02130 -0.00005 0.00000 0.00057 0.00114 -1.02017 D37 -3.04649 0.00000 0.00000 -0.00262 -0.00255 -3.04904 D38 3.10976 0.00000 0.00000 -0.00292 -0.00316 3.10660 D39 1.09524 -0.00001 0.00000 0.00059 0.00109 1.09633 D40 -0.92994 0.00004 0.00000 -0.00260 -0.00259 -0.93254 D41 -1.12878 -0.00001 0.00000 -0.00283 -0.00294 -1.13172 D42 3.13989 -0.00002 0.00000 0.00068 0.00130 3.14119 D43 1.11470 0.00003 0.00000 -0.00251 -0.00238 1.11232 D44 1.55367 -0.00001 0.00000 -0.00986 -0.00987 1.54379 D45 -0.55367 0.00000 0.00000 -0.01018 -0.01015 -0.56382 D46 -2.72960 -0.00001 0.00000 -0.00967 -0.00967 -2.73927 D47 -2.95884 0.00001 0.00000 -0.00517 -0.00514 -2.96399 D48 1.21700 0.00002 0.00000 -0.00549 -0.00542 1.21158 D49 -0.95892 0.00002 0.00000 -0.00497 -0.00494 -0.96386 D50 -1.17131 -0.00002 0.00000 -0.00064 -0.00064 -1.17195 D51 3.00454 -0.00001 0.00000 -0.00095 -0.00092 3.00361 D52 0.82861 -0.00001 0.00000 -0.00044 -0.00044 0.82817 D53 -0.00058 0.00000 0.00000 0.00522 0.00521 0.00464 D54 -1.94897 -0.00017 0.00000 0.01562 0.01541 -1.93356 D55 1.77262 -0.00015 0.00000 -0.00572 -0.00576 1.76687 D56 1.94737 0.00018 0.00000 -0.00103 -0.00080 1.94657 D57 -0.00102 0.00001 0.00000 0.00937 0.00940 0.00837 D58 -2.56262 0.00003 0.00000 -0.01197 -0.01177 -2.57438 D59 -1.77155 0.00014 0.00000 -0.00419 -0.00415 -1.77570 D60 2.56325 -0.00003 0.00000 0.00621 0.00604 2.56928 D61 0.00165 -0.00001 0.00000 -0.01513 -0.01512 -0.01347 D62 1.97739 0.00012 0.00000 0.08087 0.08072 2.05811 D63 -0.00852 0.00006 0.00000 0.07977 0.07969 0.07117 D64 -2.64619 0.00005 0.00000 0.08406 0.08420 -2.56200 D65 -1.97682 -0.00013 0.00000 -0.08632 -0.08612 -2.06294 D66 0.01014 -0.00007 0.00000 -0.09459 -0.09446 -0.08433 D67 2.64535 -0.00005 0.00000 -0.07639 -0.07643 2.56892 D68 -0.00144 0.00000 0.00000 0.01300 0.01299 0.01155 D69 2.09495 -0.00002 0.00000 0.01399 0.01397 2.10891 D70 -2.16995 -0.00003 0.00000 0.01329 0.01328 -2.15667 D71 -2.09798 0.00003 0.00000 0.01343 0.01345 -2.08454 D72 -0.00159 0.00000 0.00000 0.01442 0.01442 0.01283 D73 2.01670 0.00000 0.00000 0.01373 0.01374 2.03043 D74 2.16708 0.00003 0.00000 0.01264 0.01265 2.17972 D75 -2.01972 0.00000 0.00000 0.01363 0.01362 -2.00610 D76 -0.00143 0.00000 0.00000 0.01294 0.01294 0.01151 D77 0.01462 -0.00010 0.00000 -0.13671 -0.13661 -0.12199 D78 2.09905 -0.00018 0.00000 -0.13269 -0.13308 1.96597 D79 -2.06947 -0.00016 0.00000 -0.13268 -0.13224 -2.20170 D80 -0.01523 0.00011 0.00000 0.14227 0.14218 0.12695 D81 -2.09965 0.00019 0.00000 0.13820 0.13859 -1.96106 D82 2.06870 0.00016 0.00000 0.13976 0.13933 2.20803 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.304188 0.001800 NO RMS Displacement 0.040031 0.001200 NO Predicted change in Energy=-9.227032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099633 -1.368466 0.359700 2 6 0 -0.760669 -0.706631 1.525503 3 6 0 -0.756491 0.704661 1.524080 4 6 0 -1.089036 1.364156 0.353993 5 6 0 0.709339 0.690070 -0.910188 6 6 0 0.715665 -0.692215 -0.909174 7 1 0 -0.952233 2.443096 0.299313 8 1 0 -0.964180 -2.447579 0.306076 9 6 0 -2.117031 0.778343 -0.592667 10 1 0 -3.107883 1.138168 -0.283267 11 6 0 -2.116559 -0.779565 -0.595915 12 1 0 -1.967819 1.173519 -1.606502 13 1 0 -3.111385 -1.140741 -0.300658 14 1 0 -1.955462 -1.170989 -1.609490 15 1 0 -0.290719 -1.247525 2.343325 16 1 0 -0.283544 1.244862 2.340541 17 8 0 1.802111 1.150549 -0.183850 18 8 0 1.803881 -1.144220 -0.174789 19 1 0 0.366559 1.337950 -1.705152 20 1 0 0.369792 -1.349051 -1.694909 21 6 0 2.554581 0.005929 0.196775 22 1 0 3.526419 0.004755 -0.324933 23 1 0 2.709481 0.009143 1.281478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382758 0.000000 3 C 2.402371 1.411299 0.000000 4 C 2.732649 2.401753 1.383699 0.000000 5 C 3.020359 3.169273 2.841572 2.299282 0.000000 6 C 2.315743 2.847354 3.168475 3.013503 1.382300 7 H 3.814889 3.385412 2.135539 1.088952 2.701261 8 H 1.088902 2.135256 3.385748 3.814080 3.758299 9 C 2.559471 2.920875 2.517363 1.515294 2.845518 10 H 3.275621 3.490608 2.997245 2.129065 3.894227 11 C 1.514643 2.518764 2.923541 2.560014 3.200671 12 H 3.328872 3.847289 3.389350 2.156883 2.808158 13 H 2.129572 3.008186 3.504384 3.285266 4.280342 14 H 2.156189 3.386937 3.843808 3.321584 3.324715 15 H 2.145632 1.087314 2.167749 3.378702 3.916597 16 H 3.379233 2.168009 1.087246 2.146955 3.443958 17 O 3.880852 3.597061 3.108422 2.948497 1.390597 18 O 2.960804 3.107957 3.586087 3.865298 2.259083 19 H 3.706484 3.985986 3.477102 2.521809 1.081301 20 H 2.526066 3.472996 3.980973 3.699686 2.211130 21 C 3.907530 3.641998 3.634992 3.891715 2.257950 22 H 4.873892 4.723274 4.717207 4.859150 2.957723 23 H 4.154134 3.551594 3.543383 4.138238 3.044279 6 7 8 9 10 6 C 0.000000 7 H 3.751333 0.000000 8 H 2.716619 4.890694 0.000000 9 C 3.207317 2.218960 3.541663 0.000000 10 H 4.285042 2.586322 4.219049 1.098632 0.000000 11 C 2.850834 3.541558 2.218972 1.557912 2.181324 12 H 3.341903 2.505069 4.216349 1.098312 1.746983 13 H 3.900998 4.226794 2.585816 2.181031 2.278979 14 H 2.802604 4.208516 2.506335 2.204525 2.901578 15 H 3.449627 4.270394 2.458467 4.007444 4.530666 16 H 3.912970 2.459577 4.270414 3.490418 3.856507 17 O 2.258814 3.080671 4.564967 3.957947 4.911017 18 O 1.388468 4.548601 3.097118 4.386846 5.417240 19 H 2.208399 2.641673 4.488445 2.778309 3.759444 20 H 1.080945 4.483866 2.643896 3.453264 4.502579 21 C 2.256577 4.271773 4.291075 4.800396 5.794472 22 H 2.954224 5.137462 5.155346 5.702512 6.730552 23 H 3.044037 4.505211 4.525779 5.234434 6.129017 11 12 13 14 15 11 C 0.000000 12 H 2.204076 0.000000 13 H 1.098774 2.892883 0.000000 14 H 1.098408 2.344543 1.746458 0.000000 15 H 3.491677 4.926992 3.867584 4.289752 0.000000 16 H 4.010115 4.291972 4.545737 4.922844 2.492399 17 O 4.387610 4.029497 5.422740 4.641266 4.064149 18 O 3.959820 4.652681 4.916879 4.023896 3.277029 19 H 3.446760 2.342241 4.495844 3.419899 4.848387 20 H 2.777417 3.440291 3.755786 2.333625 4.093155 21 C 4.802594 5.006713 5.802195 4.998822 3.778168 22 H 5.703665 5.761518 6.735963 5.751824 4.822691 23 H 5.238065 5.619016 6.140673 5.613564 3.421685 16 17 18 19 20 16 H 0.000000 17 O 3.275882 0.000000 18 O 4.048696 2.294787 0.000000 19 H 4.098649 2.100069 3.251011 0.000000 20 H 4.841497 3.253128 2.099841 2.687023 0.000000 21 C 3.766383 1.421704 1.422832 3.190462 3.191824 22 H 4.812321 2.075087 2.076011 3.696908 3.697826 23 H 3.406877 2.067199 2.066657 4.021812 4.022153 21 22 23 21 C 0.000000 22 H 1.103019 0.000000 23 H 1.095712 1.802211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108852 1.367645 0.284136 2 6 0 0.814886 0.714090 1.466704 3 6 0 0.806899 -0.697165 1.474416 4 6 0 1.090763 -1.364917 0.296218 5 6 0 -0.754793 -0.693502 -0.899534 6 6 0 -0.757395 0.688776 -0.907051 7 1 0 0.949018 -2.443774 0.253890 8 1 0 0.974240 2.446792 0.229098 9 6 0 2.081745 -0.788021 -0.694369 10 1 0 3.083187 -1.148792 -0.422430 11 6 0 2.085291 0.769831 -0.707493 12 1 0 1.891173 -1.189082 -1.698920 13 1 0 3.092057 1.129945 -0.454425 14 1 0 1.884945 1.155388 -1.716309 15 1 0 0.379363 1.261445 2.299155 16 1 0 0.365450 -1.230880 2.312495 17 8 0 -1.818953 -1.146253 -0.127304 18 8 0 -1.814254 1.148523 -0.132761 19 1 0 -0.445712 -1.347327 -1.703396 20 1 0 -0.441383 1.339684 -1.710106 21 6 0 -2.552598 0.002908 0.275731 22 1 0 -3.544460 0.003655 -0.206822 23 1 0 -2.664127 0.006916 1.365745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400987 0.9974528 0.9283467 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5626202362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003054 -0.000526 0.001177 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422155 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000138954 -0.000116041 -0.000029407 2 6 -0.000134321 -0.000135528 0.000016473 3 6 -0.000078823 0.000232494 -0.000287389 4 6 -0.000175894 -0.000009294 0.000308988 5 6 0.000304270 0.000065643 -0.000802489 6 6 -0.000559174 -0.000045098 -0.000392356 7 1 0.000097040 -0.000026565 -0.000051010 8 1 -0.000025730 -0.000001677 0.000026134 9 6 0.000340095 -0.000054944 -0.000080551 10 1 -0.000008128 0.000020525 0.000039251 11 6 0.000077123 0.000097438 -0.000060506 12 1 0.000004784 -0.000020726 -0.000000494 13 1 0.000020682 -0.000024839 0.000029595 14 1 0.000010618 0.000024058 0.000011375 15 1 0.000114257 0.000000573 -0.000057048 16 1 0.000157819 -0.000008513 -0.000068604 17 8 -0.000125290 0.000540478 0.000808349 18 8 0.000509474 -0.000409726 0.000784510 19 1 -0.000259102 0.000003009 0.000148050 20 1 -0.000139638 0.000032997 0.000020604 21 6 0.000049810 -0.000160130 0.000175834 22 1 -0.000226668 -0.000027782 -0.000316751 23 1 -0.000092158 0.000023648 -0.000222558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808349 RMS 0.000245040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629424 RMS 0.000114575 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00022 0.00033 0.00196 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09508 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18627 0.18991 Eigenvalues --- 0.23388 0.25510 0.25890 0.25956 0.28656 Eigenvalues --- 0.29602 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35265 0.35277 Eigenvalues --- 0.35973 0.36063 0.37396 0.38793 0.39099 Eigenvalues --- 0.41532 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 -0.56187 -0.56157 0.17485 -0.17471 0.15275 D67 R12 D5 D31 D16 1 -0.15209 0.12434 -0.11773 0.11759 0.11205 RFO step: Lambda0=2.375351586D-09 Lambda=-5.64317674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06149106 RMS(Int)= 0.02551470 Iteration 2 RMS(Cart)= 0.03423561 RMS(Int)= 0.00347212 Iteration 3 RMS(Cart)= 0.00163707 RMS(Int)= 0.00314797 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00314797 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00314797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00005 0.00000 0.00498 0.00464 2.61767 R2 4.37612 -0.00029 0.00000 -0.11458 -0.11478 4.26134 R3 2.05773 0.00000 0.00000 0.00052 0.00052 2.05825 R4 2.86226 -0.00005 0.00000 0.00326 0.00400 2.86626 R5 2.66697 0.00019 0.00000 -0.00043 -0.00109 2.66588 R6 2.05473 0.00001 0.00000 -0.00122 -0.00122 2.05351 R7 2.61481 -0.00026 0.00000 -0.00714 -0.00743 2.60739 R8 2.05460 0.00001 0.00000 -0.00030 -0.00030 2.05429 R9 4.34501 -0.00029 0.00000 0.07767 0.07721 4.42222 R10 2.05782 -0.00001 0.00000 -0.00027 -0.00027 2.05755 R11 2.86349 -0.00015 0.00000 -0.00464 -0.00399 2.85950 R12 2.61217 0.00022 0.00000 0.00165 0.00134 2.61351 R13 2.62785 0.00027 0.00000 -0.00668 -0.00728 2.62057 R14 2.04336 -0.00003 0.00000 -0.00101 -0.00101 2.04235 R15 2.62382 0.00063 0.00000 0.01954 0.02070 2.64452 R16 2.04269 0.00001 0.00000 0.00332 0.00332 2.04601 R17 2.07611 0.00002 0.00000 0.00108 0.00108 2.07719 R18 2.94403 0.00001 0.00000 -0.00046 0.00133 2.94536 R19 2.07551 -0.00001 0.00000 0.00046 0.00046 2.07597 R20 2.07638 0.00000 0.00000 -0.00087 -0.00087 2.07551 R21 2.07569 -0.00002 0.00000 -0.00013 -0.00013 2.07556 R22 2.68663 0.00018 0.00000 0.00319 0.00180 2.68843 R23 2.68876 -0.00004 0.00000 -0.01213 -0.01210 2.67666 R24 2.08440 -0.00005 0.00000 0.00847 0.00847 2.09287 R25 2.07060 -0.00023 0.00000 -0.00653 -0.00653 2.06406 A1 1.70119 -0.00005 0.00000 0.01119 0.01194 1.71314 A2 2.07757 0.00001 0.00000 -0.00425 -0.00492 2.07265 A3 2.10646 -0.00003 0.00000 -0.00655 -0.00731 2.09915 A4 1.73646 0.00003 0.00000 0.00270 0.00291 1.73937 A5 1.63791 -0.00005 0.00000 0.02250 0.02164 1.65955 A6 2.02390 0.00004 0.00000 -0.00415 -0.00348 2.02042 A7 2.06975 -0.00002 0.00000 -0.00606 -0.00561 2.06414 A8 2.09669 -0.00002 0.00000 0.00203 0.00178 2.09847 A9 2.09086 0.00003 0.00000 0.00120 0.00087 2.09173 A10 2.06776 0.00005 0.00000 0.00591 0.00645 2.07420 A11 2.09137 -0.00001 0.00000 -0.00210 -0.00245 2.08892 A12 2.09757 -0.00005 0.00000 -0.00222 -0.00248 2.09509 A13 1.70846 -0.00003 0.00000 -0.03179 -0.03102 1.67744 A14 2.07659 0.00000 0.00000 0.00291 0.00195 2.07854 A15 2.10258 0.00002 0.00000 0.01269 0.01180 2.11439 A16 1.73616 -0.00004 0.00000 -0.00124 -0.00093 1.73523 A17 1.64465 -0.00005 0.00000 -0.01163 -0.01254 1.63211 A18 2.02295 0.00003 0.00000 0.00377 0.00446 2.02741 A19 1.87166 -0.00001 0.00000 -0.02407 -0.02371 1.84795 A20 1.80326 -0.00025 0.00000 -0.03409 -0.03081 1.77245 A21 1.55141 -0.00004 0.00000 -0.03453 -0.03427 1.51714 A22 1.90409 0.00010 0.00000 0.00441 -0.00274 1.90134 A23 2.21574 0.00001 0.00000 0.02194 0.02164 2.23738 A24 2.02052 0.00004 0.00000 0.02655 0.02804 2.04856 A25 1.86381 0.00003 0.00000 0.02594 0.02579 1.88960 A26 1.80236 -0.00013 0.00000 -0.02078 -0.01665 1.78571 A27 1.54081 0.00000 0.00000 0.03010 0.02991 1.57072 A28 1.90658 0.00001 0.00000 -0.01380 -0.01893 1.88766 A29 2.22137 -0.00003 0.00000 -0.01402 -0.01368 2.20769 A30 2.02354 0.00007 0.00000 0.00704 0.00946 2.03300 A31 1.88525 -0.00005 0.00000 0.00279 0.00296 1.88821 A32 1.96893 0.00006 0.00000 0.00039 -0.00011 1.96881 A33 1.92348 0.00000 0.00000 -0.00049 -0.00034 1.92314 A34 1.90538 -0.00002 0.00000 -0.00138 -0.00134 1.90404 A35 1.83863 0.00002 0.00000 -0.00270 -0.00278 1.83586 A36 1.93675 -0.00002 0.00000 0.00121 0.00147 1.93821 A37 1.96892 0.00001 0.00000 -0.00043 -0.00082 1.96810 A38 1.88656 -0.00003 0.00000 -0.00160 -0.00150 1.88506 A39 1.92321 0.00000 0.00000 -0.00151 -0.00138 1.92183 A40 1.90485 0.00001 0.00000 0.00268 0.00268 1.90753 A41 1.93727 0.00000 0.00000 -0.00160 -0.00137 1.93590 A42 1.83756 0.00001 0.00000 0.00274 0.00268 1.84024 A43 1.86414 -0.00025 0.00000 -0.01949 -0.04223 1.82191 A44 1.86344 -0.00029 0.00000 -0.01455 -0.03375 1.82970 A45 1.87721 0.00042 0.00000 -0.00678 -0.02422 1.85299 A46 1.91830 -0.00017 0.00000 0.00485 0.00863 1.92693 A47 1.91505 -0.00015 0.00000 -0.01265 -0.00778 1.90727 A48 1.91823 -0.00019 0.00000 0.00512 0.00877 1.92700 A49 1.91291 -0.00014 0.00000 0.00196 0.00680 1.91971 A50 1.92163 0.00023 0.00000 0.00713 0.00686 1.92849 D1 1.14814 -0.00002 0.00000 0.00818 0.00738 1.15553 D2 -1.75055 0.00003 0.00000 0.02108 0.02055 -1.73000 D3 2.98509 0.00000 0.00000 0.01698 0.01666 3.00176 D4 0.08640 0.00005 0.00000 0.02989 0.02983 0.11623 D5 -0.57979 0.00007 0.00000 -0.02396 -0.02392 -0.60371 D6 2.80470 0.00012 0.00000 -0.01106 -0.01075 2.79395 D7 -0.99804 0.00001 0.00000 0.01188 0.01308 -0.98496 D8 1.01145 -0.00003 0.00000 -0.00236 -0.00547 1.00598 D9 3.04070 0.00004 0.00000 0.01064 0.01002 3.05072 D10 -3.11362 0.00000 0.00000 0.01255 0.01412 -3.09950 D11 -1.10413 -0.00003 0.00000 -0.00169 -0.00443 -1.10856 D12 0.92512 0.00003 0.00000 0.01131 0.01106 0.93618 D13 1.12519 -0.00004 0.00000 0.01138 0.01222 1.13741 D14 3.13468 -0.00007 0.00000 -0.00286 -0.00633 3.12835 D15 -1.11926 -0.00001 0.00000 0.01014 0.00916 -1.11009 D16 0.54411 -0.00007 0.00000 0.03887 0.03869 0.58280 D17 -1.56372 -0.00007 0.00000 0.03687 0.03687 -1.52685 D18 2.72003 -0.00007 0.00000 0.03530 0.03525 2.75527 D19 -1.21932 0.00002 0.00000 0.01299 0.01274 -1.20658 D20 2.95603 0.00002 0.00000 0.01099 0.01092 2.96695 D21 0.95660 0.00002 0.00000 0.00942 0.00929 0.96589 D22 -3.00839 0.00000 0.00000 -0.00088 -0.00103 -3.00942 D23 1.16695 0.00000 0.00000 -0.00288 -0.00285 1.16411 D24 -0.83248 0.00000 0.00000 -0.00445 -0.00447 -0.83695 D25 -0.00265 0.00003 0.00000 0.02264 0.02263 0.01997 D26 -2.89957 0.00007 0.00000 0.01571 0.01599 -2.88358 D27 2.89687 -0.00003 0.00000 0.00990 0.00965 2.90652 D28 -0.00004 0.00001 0.00000 0.00298 0.00301 0.00296 D29 -1.14994 -0.00004 0.00000 -0.00324 -0.00221 -1.15214 D30 -2.99070 0.00003 0.00000 0.01684 0.01719 -2.97351 D31 0.58959 -0.00011 0.00000 -0.03368 -0.03381 0.55578 D32 1.74608 -0.00007 0.00000 0.00373 0.00447 1.75055 D33 -0.09468 -0.00001 0.00000 0.02381 0.02387 -0.07082 D34 -2.79757 -0.00015 0.00000 -0.02671 -0.02714 -2.82471 D35 0.99011 0.00001 0.00000 0.02089 0.01975 1.00986 D36 -1.02017 0.00001 0.00000 0.04122 0.04490 -0.97526 D37 -3.04904 0.00000 0.00000 0.02584 0.02611 -3.02293 D38 3.10660 -0.00001 0.00000 0.01473 0.01323 3.11984 D39 1.09633 0.00000 0.00000 0.03507 0.03838 1.13471 D40 -0.93254 -0.00001 0.00000 0.01969 0.01959 -0.91295 D41 -1.13172 0.00001 0.00000 0.01578 0.01487 -1.11685 D42 3.14119 0.00001 0.00000 0.03612 0.04002 -3.10197 D43 1.11232 0.00000 0.00000 0.02074 0.02123 1.13355 D44 1.54379 0.00007 0.00000 0.04847 0.04857 1.59237 D45 -0.56382 0.00009 0.00000 0.04805 0.04831 -0.51552 D46 -2.73927 0.00007 0.00000 0.04655 0.04673 -2.69254 D47 -2.96399 0.00001 0.00000 0.00640 0.00638 -2.95760 D48 1.21158 0.00003 0.00000 0.00598 0.00612 1.21770 D49 -0.96386 0.00000 0.00000 0.00448 0.00454 -0.95932 D50 -1.17195 -0.00005 0.00000 -0.00027 -0.00034 -1.17229 D51 3.00361 -0.00003 0.00000 -0.00070 -0.00061 3.00301 D52 0.82817 -0.00006 0.00000 -0.00220 -0.00218 0.82599 D53 0.00464 0.00001 0.00000 -0.01902 -0.01903 -0.01439 D54 -1.93356 0.00015 0.00000 -0.00145 -0.00341 -1.93697 D55 1.76687 0.00002 0.00000 0.03646 0.03608 1.80295 D56 1.94657 -0.00023 0.00000 -0.06825 -0.06679 1.87978 D57 0.00837 -0.00010 0.00000 -0.05068 -0.05117 -0.04279 D58 -2.57438 -0.00022 0.00000 -0.01277 -0.01168 -2.58607 D59 -1.77570 0.00007 0.00000 0.03685 0.03706 -1.73864 D60 2.56928 0.00020 0.00000 0.05442 0.05268 2.62196 D61 -0.01347 0.00008 0.00000 0.09233 0.09216 0.07869 D62 2.05811 0.00006 0.00000 0.20943 0.20624 2.26435 D63 0.07117 0.00015 0.00000 0.25142 0.24830 0.31947 D64 -2.56200 -0.00011 0.00000 0.16010 0.15818 -2.40382 D65 -2.06294 0.00004 0.00000 -0.18544 -0.18324 -2.24618 D66 -0.08433 0.00001 0.00000 -0.17164 -0.16949 -0.25382 D67 2.56892 0.00008 0.00000 -0.21133 -0.21158 2.35733 D68 0.01155 -0.00002 0.00000 -0.04794 -0.04789 -0.03634 D69 2.10891 -0.00005 0.00000 -0.04839 -0.04847 2.06044 D70 -2.15667 -0.00003 0.00000 -0.04439 -0.04442 -2.20108 D71 -2.08454 0.00002 0.00000 -0.05077 -0.05063 -2.13517 D72 0.01283 -0.00001 0.00000 -0.05122 -0.05121 -0.03838 D73 2.03043 0.00001 0.00000 -0.04722 -0.04715 1.98328 D74 2.17972 0.00002 0.00000 -0.04736 -0.04730 2.13242 D75 -2.00610 -0.00001 0.00000 -0.04781 -0.04788 -2.05398 D76 0.01151 0.00001 0.00000 -0.04381 -0.04383 -0.03232 D77 -0.12199 -0.00018 0.00000 -0.35447 -0.35270 -0.47469 D78 1.96597 -0.00025 0.00000 -0.34957 -0.35176 1.61421 D79 -2.20170 -0.00018 0.00000 -0.34573 -0.34275 -2.54445 D80 0.12695 0.00011 0.00000 0.32448 0.32297 0.44992 D81 -1.96106 0.00018 0.00000 0.31975 0.32212 -1.63894 D82 2.20803 0.00010 0.00000 0.30642 0.30342 2.51145 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.620447 0.001800 NO RMS Displacement 0.091877 0.001200 NO Predicted change in Energy=-5.535807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095000 -1.356180 0.353882 2 6 0 -0.808775 -0.696490 1.537817 3 6 0 -0.824772 0.714141 1.537344 4 6 0 -1.146601 1.375761 0.370106 5 6 0 0.738645 0.688281 -0.833829 6 6 0 0.709543 -0.694399 -0.825404 7 1 0 -1.008041 2.454438 0.317548 8 1 0 -0.956865 -2.435628 0.308929 9 6 0 -2.115965 0.778284 -0.626428 10 1 0 -3.125868 1.134534 -0.378584 11 6 0 -2.108425 -0.780284 -0.616616 12 1 0 -1.912530 1.167549 -1.633358 13 1 0 -3.102479 -1.146163 -0.326306 14 1 0 -1.933628 -1.177957 -1.625401 15 1 0 -0.352325 -1.231893 2.365977 16 1 0 -0.377209 1.257909 2.365450 17 8 0 1.767105 1.121839 -0.010811 18 8 0 1.768257 -1.147983 -0.030571 19 1 0 0.411780 1.358796 -1.615892 20 1 0 0.410369 -1.337124 -1.643718 21 6 0 2.605483 -0.017921 0.137596 22 1 0 3.404680 -0.011856 -0.629089 23 1 0 3.037807 -0.019435 1.140649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385214 0.000000 3 C 2.399966 1.410722 0.000000 4 C 2.732477 2.402479 1.379769 0.000000 5 C 2.992111 3.152270 2.840318 2.340137 0.000000 6 C 2.255005 2.808933 3.149712 3.026562 1.383011 7 H 3.811783 3.384836 2.133102 1.088809 2.737863 8 H 1.089178 2.134642 3.383415 3.816599 3.733558 9 C 2.561116 2.927057 2.520557 1.513184 2.863549 10 H 3.296148 3.520535 3.023667 2.129842 3.916740 11 C 1.516758 2.517478 2.919010 2.558761 3.210868 12 H 3.314618 3.840478 3.382625 2.154963 2.810279 13 H 2.129962 2.989689 3.481648 3.266581 4.286840 14 H 2.156994 3.391615 3.848709 3.335107 3.354172 15 H 2.148380 1.086670 2.167230 3.378497 3.887935 16 H 3.375661 2.165849 1.087086 2.141788 3.435840 17 O 3.803317 3.512794 3.046444 2.949450 1.386746 18 O 2.896445 3.050374 3.556637 3.876368 2.253262 19 H 3.677158 3.957251 3.447831 2.524486 1.080766 20 H 2.501381 3.466827 3.981510 3.720133 2.205890 21 C 3.940976 3.752096 3.776487 4.009307 2.219791 22 H 4.797975 4.787213 4.807158 4.861896 2.764029 23 H 4.414293 3.925855 3.951584 4.477676 3.112166 6 7 8 9 10 6 C 0.000000 7 H 3.764520 0.000000 8 H 2.663739 4.890341 0.000000 9 C 3.192473 2.219928 3.542264 0.000000 10 H 4.272590 2.590741 4.233592 1.099202 0.000000 11 C 2.826997 3.542166 2.218758 1.558617 2.181371 12 H 3.315857 2.506036 4.203410 1.098555 1.745777 13 H 3.871008 4.214919 2.582615 2.183295 2.281416 14 H 2.803600 4.222092 2.505480 2.204104 2.885066 15 H 3.406079 4.267911 2.458839 4.013194 4.563457 16 H 3.895393 2.454289 4.267024 3.493515 3.885881 17 O 2.254046 3.095977 4.491973 3.946549 4.906792 18 O 1.399419 4.561410 3.033081 4.376384 5.411420 19 H 2.220168 2.637141 4.469427 2.775883 3.754488 20 H 1.082699 4.498266 2.624665 3.448506 4.496069 21 C 2.231497 4.382065 4.308710 4.848685 5.868814 22 H 2.787143 5.143038 5.077167 5.576904 6.635136 23 H 3.121179 4.813152 4.742062 5.506386 6.452179 11 12 13 14 15 11 C 0.000000 12 H 2.205945 0.000000 13 H 1.098313 2.911637 0.000000 14 H 1.098338 2.345615 1.747820 0.000000 15 H 3.490516 4.917951 3.849556 4.293545 0.000000 16 H 4.005504 4.284372 4.522412 4.927756 2.489927 17 O 4.359450 4.021748 5.381098 4.646653 3.959944 18 O 3.937934 4.634524 4.879707 4.030922 3.201149 19 H 3.453354 2.332230 4.504206 3.454873 4.811529 20 H 2.776568 3.416044 3.756613 2.349466 4.082943 21 C 4.834352 4.995403 5.836863 5.005733 3.897183 22 H 5.566414 5.538255 6.612220 5.554274 4.957217 23 H 5.490955 5.797403 6.412846 5.805891 3.803219 16 17 18 19 20 16 H 0.000000 17 O 3.203625 0.000000 18 O 4.016499 2.269909 0.000000 19 H 4.060021 2.114082 3.261475 0.000000 20 H 4.840238 3.248634 2.117045 2.696065 0.000000 21 C 3.935420 1.422658 1.416428 3.127684 3.119600 22 H 4.988212 2.085470 2.080117 3.436557 3.428076 23 H 3.846308 2.059867 2.063283 4.048959 4.048758 21 22 23 21 C 0.000000 22 H 1.107502 0.000000 23 H 1.092256 1.807382 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068421 1.359567 0.306022 2 6 0 0.817032 0.669002 1.480219 3 6 0 0.848535 -0.740951 1.445894 4 6 0 1.150445 -1.371224 0.256202 5 6 0 -0.769691 -0.677486 -0.887498 6 6 0 -0.755618 0.704859 -0.846924 7 1 0 1.022580 -2.449898 0.181246 8 1 0 0.917411 2.438105 0.289886 9 6 0 2.089782 -0.739360 -0.747849 10 1 0 3.109025 -1.089643 -0.531771 11 6 0 2.065322 0.818357 -0.700873 12 1 0 1.867324 -1.107201 -1.758802 13 1 0 3.061761 1.188775 -0.424845 14 1 0 1.862789 1.237560 -1.695657 15 1 0 0.374065 1.179507 2.331111 16 1 0 0.426327 -1.309143 2.270911 17 8 0 -1.773936 -1.142096 -0.051621 18 8 0 -1.800524 1.127400 -0.017463 19 1 0 -0.453709 -1.325636 -1.692552 20 1 0 -0.482610 1.370031 -1.656399 21 6 0 -2.621134 -0.015893 0.142998 22 1 0 -3.437798 -0.013186 -0.605074 23 1 0 -3.030049 -0.042921 1.155461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672822 0.9965401 0.9245174 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4955258417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014734 -0.000661 -0.005967 Ang= -1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490042834 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000722198 0.000137415 0.000670241 2 6 0.000014068 -0.000337630 -0.000659920 3 6 -0.000327107 -0.000234281 0.001408357 4 6 0.000934170 0.000612072 -0.001292397 5 6 -0.005502545 0.001452490 0.000281781 6 6 0.001199449 -0.001658576 -0.001530037 7 1 -0.000488446 0.000081872 0.000141999 8 1 0.000275331 0.000094249 -0.000270791 9 6 -0.000636916 -0.000502824 -0.000010654 10 1 0.000173680 0.000010777 0.000005086 11 6 0.000943277 0.000281956 -0.000059483 12 1 0.000106649 -0.000116514 0.000112217 13 1 0.000001681 0.000035762 0.000147336 14 1 -0.000045024 0.000098987 0.000041458 15 1 0.000246257 0.000026788 -0.000057104 16 1 0.000014161 0.000000501 -0.000014240 17 8 0.006528141 0.001214564 -0.001108007 18 8 0.001354952 -0.002013479 -0.000795032 19 1 0.000299989 -0.000122442 -0.000418497 20 1 -0.000378024 -0.000162841 0.000280876 21 6 -0.001402167 0.001199871 0.002540272 22 1 -0.001956806 0.000375156 0.000101105 23 1 -0.000632573 -0.000473874 0.000485434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006528141 RMS 0.001290396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509638 RMS 0.000550067 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00032 0.00154 0.00275 0.00426 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02372 0.02528 0.02831 0.03216 0.03495 Eigenvalues --- 0.03607 0.04080 0.04362 0.04638 0.05185 Eigenvalues --- 0.05188 0.05470 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09381 Eigenvalues --- 0.09510 0.09992 0.10655 0.10956 0.11801 Eigenvalues --- 0.11870 0.12563 0.14557 0.18552 0.18960 Eigenvalues --- 0.22759 0.25296 0.25517 0.25886 0.28521 Eigenvalues --- 0.28655 0.29880 0.30408 0.31508 0.31813 Eigenvalues --- 0.31908 0.32727 0.33949 0.35260 0.35274 Eigenvalues --- 0.35972 0.36063 0.36970 0.38790 0.39047 Eigenvalues --- 0.41454 0.41525 0.43833 Eigenvectors required to have negative eigenvalues: R2 R9 D60 D58 D67 1 -0.56440 -0.55926 -0.17565 0.17399 -0.15707 D64 R12 D5 D31 D59 1 0.15339 0.12362 -0.11781 0.11766 -0.11244 RFO step: Lambda0=9.408316404D-06 Lambda=-1.35545022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04774722 RMS(Int)= 0.00266910 Iteration 2 RMS(Cart)= 0.00324789 RMS(Int)= 0.00087782 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00087781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 -0.00026 0.00000 -0.00450 -0.00462 2.61305 R2 4.26134 -0.00034 0.00000 0.08157 0.08154 4.34288 R3 2.05825 -0.00005 0.00000 -0.00054 -0.00054 2.05771 R4 2.86626 -0.00039 0.00000 -0.00430 -0.00407 2.86219 R5 2.66588 0.00041 0.00000 0.00210 0.00188 2.66776 R6 2.05351 0.00005 0.00000 0.00078 0.00078 2.05429 R7 2.60739 0.00117 0.00000 0.00578 0.00570 2.61308 R8 2.05429 0.00000 0.00000 0.00000 0.00000 2.05430 R9 4.42222 -0.00025 0.00000 -0.06027 -0.06042 4.36180 R10 2.05755 0.00001 0.00000 0.00022 0.00022 2.05777 R11 2.85950 0.00013 0.00000 0.00244 0.00262 2.86212 R12 2.61351 0.00189 0.00000 0.00121 0.00116 2.61468 R13 2.62057 0.00351 0.00000 0.01408 0.01379 2.63436 R14 2.04235 0.00014 0.00000 0.00094 0.00094 2.04329 R15 2.64452 0.00061 0.00000 -0.01171 -0.01125 2.63327 R16 2.04601 -0.00001 0.00000 -0.00230 -0.00230 2.04371 R17 2.07719 -0.00015 0.00000 -0.00095 -0.00095 2.07624 R18 2.94536 -0.00018 0.00000 -0.00267 -0.00215 2.94321 R19 2.07597 -0.00013 0.00000 -0.00031 -0.00031 2.07566 R20 2.07551 0.00003 0.00000 0.00084 0.00084 2.07635 R21 2.07556 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R22 2.68843 -0.00122 0.00000 -0.00447 -0.00497 2.68346 R23 2.67666 0.00048 0.00000 0.00953 0.00962 2.68628 R24 2.09287 -0.00148 0.00000 -0.00644 -0.00644 2.08643 R25 2.06406 0.00020 0.00000 0.00289 0.00289 2.06695 A1 1.71314 0.00021 0.00000 -0.01199 -0.01175 1.70139 A2 2.07265 0.00007 0.00000 0.00478 0.00450 2.07715 A3 2.09915 -0.00010 0.00000 0.00483 0.00453 2.10369 A4 1.73937 -0.00027 0.00000 -0.00481 -0.00475 1.73462 A5 1.65955 -0.00011 0.00000 -0.01177 -0.01200 1.64755 A6 2.02042 0.00010 0.00000 0.00326 0.00337 2.02379 A7 2.06414 0.00027 0.00000 0.00433 0.00446 2.06860 A8 2.09847 -0.00011 0.00000 -0.00134 -0.00141 2.09706 A9 2.09173 -0.00014 0.00000 -0.00157 -0.00166 2.09007 A10 2.07420 -0.00025 0.00000 -0.00488 -0.00471 2.06949 A11 2.08892 0.00014 0.00000 0.00154 0.00141 2.09033 A12 2.09509 0.00009 0.00000 0.00116 0.00106 2.09615 A13 1.67744 0.00008 0.00000 0.01895 0.01917 1.69661 A14 2.07854 0.00012 0.00000 -0.00044 -0.00080 2.07774 A15 2.11439 -0.00032 0.00000 -0.00592 -0.00620 2.10819 A16 1.73523 0.00018 0.00000 0.00236 0.00245 1.73767 A17 1.63211 -0.00010 0.00000 0.00667 0.00642 1.63853 A18 2.02741 0.00014 0.00000 -0.00437 -0.00420 2.02320 A19 1.84795 0.00004 0.00000 0.01858 0.01872 1.86667 A20 1.77245 0.00060 0.00000 0.01780 0.01851 1.79096 A21 1.51714 0.00036 0.00000 0.02451 0.02469 1.54183 A22 1.90134 -0.00047 0.00000 0.00190 -0.00035 1.90099 A23 2.23738 -0.00024 0.00000 -0.01398 -0.01444 2.22294 A24 2.04856 0.00029 0.00000 -0.01725 -0.01706 2.03150 A25 1.88960 -0.00025 0.00000 -0.01985 -0.01994 1.86966 A26 1.78571 -0.00031 0.00000 -0.00279 -0.00147 1.78424 A27 1.57072 0.00013 0.00000 -0.02242 -0.02240 1.54831 A28 1.88766 0.00035 0.00000 0.01622 0.01465 1.90231 A29 2.20769 -0.00009 0.00000 0.01233 0.01210 2.21979 A30 2.03300 -0.00005 0.00000 -0.00201 -0.00180 2.03120 A31 1.88821 -0.00004 0.00000 -0.00116 -0.00114 1.88707 A32 1.96881 0.00003 0.00000 0.00054 0.00043 1.96925 A33 1.92314 -0.00003 0.00000 -0.00131 -0.00127 1.92187 A34 1.90404 0.00002 0.00000 0.00159 0.00159 1.90564 A35 1.83586 0.00005 0.00000 0.00182 0.00180 1.83766 A36 1.93821 -0.00001 0.00000 -0.00134 -0.00129 1.93693 A37 1.96810 0.00042 0.00000 0.00151 0.00147 1.96957 A38 1.88506 -0.00020 0.00000 -0.00087 -0.00085 1.88420 A39 1.92183 -0.00004 0.00000 0.00212 0.00212 1.92395 A40 1.90753 -0.00016 0.00000 -0.00216 -0.00219 1.90534 A41 1.93590 -0.00014 0.00000 0.00047 0.00051 1.93640 A42 1.84024 0.00011 0.00000 -0.00135 -0.00135 1.83889 A43 1.82191 -0.00070 0.00000 0.03392 0.02727 1.84919 A44 1.82970 -0.00053 0.00000 0.02338 0.01836 1.84805 A45 1.85299 0.00214 0.00000 0.02515 0.02039 1.87338 A46 1.92693 -0.00157 0.00000 -0.01375 -0.01259 1.91434 A47 1.90727 0.00005 0.00000 0.00688 0.00812 1.91539 A48 1.92700 -0.00120 0.00000 -0.01195 -0.01086 1.91613 A49 1.91971 -0.00045 0.00000 -0.00858 -0.00742 1.91229 A50 1.92849 0.00106 0.00000 0.00304 0.00292 1.93141 D1 1.15553 0.00021 0.00000 -0.00081 -0.00100 1.15452 D2 -1.73000 0.00015 0.00000 -0.00680 -0.00693 -1.73693 D3 3.00176 0.00004 0.00000 -0.01235 -0.01245 2.98931 D4 0.11623 -0.00003 0.00000 -0.01834 -0.01837 0.09786 D5 -0.60371 0.00024 0.00000 0.01937 0.01940 -0.58431 D6 2.79395 0.00017 0.00000 0.01338 0.01348 2.80742 D7 -0.98496 -0.00006 0.00000 -0.00766 -0.00731 -0.99227 D8 1.00598 0.00010 0.00000 0.00158 0.00077 1.00675 D9 3.05072 0.00005 0.00000 -0.00629 -0.00656 3.04416 D10 -3.09950 -0.00012 0.00000 -0.00795 -0.00750 -3.10700 D11 -1.10856 0.00004 0.00000 0.00129 0.00058 -1.10798 D12 0.93618 -0.00001 0.00000 -0.00659 -0.00675 0.92943 D13 1.13741 -0.00014 0.00000 -0.00762 -0.00734 1.13007 D14 3.12835 0.00001 0.00000 0.00162 0.00074 3.12909 D15 -1.11009 -0.00004 0.00000 -0.00626 -0.00659 -1.11669 D16 0.58280 -0.00009 0.00000 -0.01857 -0.01861 0.56419 D17 -1.52685 -0.00001 0.00000 -0.01621 -0.01621 -1.54306 D18 2.75527 -0.00001 0.00000 -0.01525 -0.01525 2.74002 D19 -1.20658 -0.00025 0.00000 0.00177 0.00169 -1.20489 D20 2.96695 -0.00017 0.00000 0.00413 0.00409 2.97104 D21 0.96589 -0.00016 0.00000 0.00510 0.00505 0.97094 D22 -3.00942 0.00010 0.00000 0.01262 0.01258 -2.99684 D23 1.16411 0.00017 0.00000 0.01497 0.01498 1.17909 D24 -0.83695 0.00018 0.00000 0.01594 0.01595 -0.82101 D25 0.01997 -0.00018 0.00000 -0.02091 -0.02091 -0.00093 D26 -2.88358 -0.00009 0.00000 -0.01086 -0.01078 -2.89436 D27 2.90652 -0.00011 0.00000 -0.01491 -0.01497 2.89154 D28 0.00296 -0.00002 0.00000 -0.00486 -0.00485 -0.00189 D29 -1.15214 0.00017 0.00000 0.00194 0.00223 -1.14991 D30 -2.97351 -0.00013 0.00000 -0.01212 -0.01204 -2.98555 D31 0.55578 0.00003 0.00000 0.02055 0.02051 0.57629 D32 1.75055 0.00008 0.00000 -0.00811 -0.00789 1.74266 D33 -0.07082 -0.00021 0.00000 -0.02216 -0.02216 -0.09297 D34 -2.82471 -0.00005 0.00000 0.01051 0.01040 -2.81432 D35 1.00986 -0.00013 0.00000 -0.00931 -0.00967 1.00019 D36 -0.97526 0.00013 0.00000 -0.02500 -0.02390 -0.99916 D37 -3.02293 -0.00026 0.00000 -0.01313 -0.01299 -3.03592 D38 3.11984 0.00006 0.00000 -0.00437 -0.00484 3.11499 D39 1.13471 0.00032 0.00000 -0.02005 -0.01907 1.11564 D40 -0.91295 -0.00008 0.00000 -0.00819 -0.00816 -0.92111 D41 -1.11685 0.00020 0.00000 -0.00703 -0.00735 -1.12420 D42 -3.10197 0.00047 0.00000 -0.02271 -0.02158 -3.12355 D43 1.13355 0.00007 0.00000 -0.01085 -0.01067 1.12288 D44 1.59237 0.00000 0.00000 -0.01863 -0.01860 1.57377 D45 -0.51552 -0.00001 0.00000 -0.02017 -0.02010 -0.53562 D46 -2.69254 0.00001 0.00000 -0.01781 -0.01776 -2.71029 D47 -2.95760 -0.00002 0.00000 0.00692 0.00692 -2.95068 D48 1.21770 -0.00003 0.00000 0.00539 0.00542 1.22312 D49 -0.95932 -0.00001 0.00000 0.00775 0.00776 -0.95156 D50 -1.17229 0.00015 0.00000 0.01228 0.01225 -1.16004 D51 3.00301 0.00014 0.00000 0.01075 0.01075 3.01376 D52 0.82599 0.00017 0.00000 0.01311 0.01309 0.83908 D53 -0.01439 -0.00004 0.00000 0.00950 0.00950 -0.00488 D54 -1.93697 0.00027 0.00000 0.01441 0.01388 -1.92309 D55 1.80295 -0.00011 0.00000 -0.03108 -0.03139 1.77156 D56 1.87978 0.00047 0.00000 0.03899 0.03924 1.91903 D57 -0.04279 0.00077 0.00000 0.04390 0.04362 0.00082 D58 -2.58607 0.00039 0.00000 -0.00159 -0.00165 -2.58772 D59 -1.73864 -0.00045 0.00000 -0.03314 -0.03296 -1.77160 D60 2.62196 -0.00014 0.00000 -0.02824 -0.02858 2.59338 D61 0.07869 -0.00053 0.00000 -0.07373 -0.07385 0.00484 D62 2.26435 -0.00144 0.00000 -0.10924 -0.11000 2.15435 D63 0.31947 -0.00159 0.00000 -0.13861 -0.13933 0.18015 D64 -2.40382 -0.00064 0.00000 -0.07562 -0.07620 -2.48002 D65 -2.24618 0.00082 0.00000 0.08970 0.09006 -2.15613 D66 -0.25382 0.00053 0.00000 0.07243 0.07263 -0.18119 D67 2.35733 0.00084 0.00000 0.11751 0.11702 2.47435 D68 -0.03634 0.00009 0.00000 0.01832 0.01831 -0.01803 D69 2.06044 -0.00001 0.00000 0.01671 0.01668 2.07712 D70 -2.20108 -0.00006 0.00000 0.01405 0.01403 -2.18705 D71 -2.13517 0.00011 0.00000 0.01835 0.01837 -2.11680 D72 -0.03838 0.00002 0.00000 0.01674 0.01674 -0.02164 D73 1.98328 -0.00003 0.00000 0.01408 0.01409 1.99737 D74 2.13242 0.00005 0.00000 0.01596 0.01597 2.14839 D75 -2.05398 -0.00004 0.00000 0.01435 0.01434 -2.03964 D76 -0.03232 -0.00009 0.00000 0.01170 0.01169 -0.02063 D77 -0.47469 0.00135 0.00000 0.18353 0.18394 -0.29075 D78 1.61421 0.00032 0.00000 0.17663 0.17597 1.79019 D79 -2.54445 0.00067 0.00000 0.17609 0.17678 -2.36767 D80 0.44992 -0.00074 0.00000 -0.15856 -0.15881 0.29111 D81 -1.63894 0.00053 0.00000 -0.15048 -0.14973 -1.78868 D82 2.51145 0.00030 0.00000 -0.14062 -0.14143 2.37002 Item Value Threshold Converged? Maximum Force 0.003510 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.308020 0.001800 NO RMS Displacement 0.047488 0.001200 NO Predicted change in Energy=-8.526183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102797 -1.365552 0.357788 2 6 0 -0.782699 -0.704516 1.529375 3 6 0 -0.789395 0.707186 1.530289 4 6 0 -1.114515 1.367765 0.359809 5 6 0 0.717883 0.694140 -0.871520 6 6 0 0.715907 -0.689485 -0.873776 7 1 0 -0.980829 2.447174 0.307290 8 1 0 -0.962310 -2.444031 0.304610 9 6 0 -2.114207 0.776384 -0.612198 10 1 0 -3.113808 1.141117 -0.338509 11 6 0 -2.117393 -0.781064 -0.602941 12 1 0 -1.931679 1.163234 -1.623875 13 1 0 -3.112423 -1.138019 -0.303329 14 1 0 -1.957326 -1.180032 -1.613510 15 1 0 -0.312503 -1.242289 2.348807 16 1 0 -0.325933 1.248571 2.351181 17 8 0 1.786684 1.143342 -0.097414 18 8 0 1.781854 -1.145805 -0.100940 19 1 0 0.388056 1.352115 -1.663613 20 1 0 0.387197 -1.341344 -1.671669 21 6 0 2.580293 -0.002407 0.174472 22 1 0 3.470317 -0.001876 -0.478888 23 1 0 2.874810 -0.006389 1.227850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401920 1.411718 0.000000 4 C 2.733343 2.402568 1.382784 0.000000 5 C 3.011379 3.157892 2.835621 2.308165 0.000000 6 C 2.298152 2.832169 3.161669 3.017359 1.383628 7 H 3.815011 3.386133 2.135400 1.088923 2.710783 8 H 1.088891 2.135000 3.385611 3.815234 3.748927 9 C 2.559631 2.924434 2.519954 1.514567 2.845127 10 H 3.288219 3.511327 3.013901 2.129833 3.894322 11 C 1.514606 2.516752 2.920469 2.559320 3.207359 12 H 3.317950 3.840785 3.385490 2.155132 2.793970 13 H 2.127779 2.995721 3.487606 3.272666 4.283795 14 H 2.156537 3.388744 3.848263 3.331004 3.349599 15 H 2.145673 1.087085 2.167453 3.378124 3.896404 16 H 3.377983 2.167613 1.087087 2.145141 3.432601 17 O 3.853681 3.558476 3.078284 2.945569 1.394044 18 O 2.929151 3.070764 3.564520 3.862548 2.260801 19 H 3.700597 3.974364 3.464583 2.520358 1.081263 20 H 2.517809 3.467116 3.979118 3.704230 2.211964 21 C 3.931529 3.693025 3.700887 3.945039 2.246741 22 H 4.844895 4.755520 4.762847 4.857985 2.866093 23 H 4.292515 3.735729 3.745271 4.307727 3.090377 6 7 8 9 10 6 C 0.000000 7 H 3.756655 0.000000 8 H 2.698785 4.891242 0.000000 9 C 3.197927 2.218455 3.540971 0.000000 10 H 4.278356 2.583107 4.230346 1.098698 0.000000 11 C 2.847688 3.541443 2.218857 1.557479 2.181180 12 H 3.317368 2.506395 4.203700 1.098389 1.746448 13 H 3.896499 4.215467 2.588096 2.181003 2.279408 14 H 2.816739 4.218962 2.503384 2.203361 2.889776 15 H 3.427574 4.269262 2.458694 4.011076 4.555173 16 H 3.904079 2.458258 4.269513 3.493208 3.875336 17 O 2.260211 3.085918 4.537383 3.951786 4.906419 18 O 1.393465 4.550666 3.062727 4.374412 5.408692 19 H 2.213472 2.637700 4.484207 2.774574 3.750129 20 H 1.081483 4.487833 2.634913 3.444455 4.494102 21 C 2.246516 4.324313 4.304475 4.823245 5.830401 22 H 2.866272 5.140878 5.121150 5.640068 6.684073 23 H 3.089387 4.661905 4.638746 5.374830 6.295538 11 12 13 14 15 11 C 0.000000 12 H 2.203881 0.000000 13 H 1.098758 2.904095 0.000000 14 H 1.098201 2.343430 1.747165 0.000000 15 H 3.490440 4.918382 3.858011 4.290603 0.000000 16 H 4.006942 4.287980 4.528439 4.927304 2.490898 17 O 4.381862 4.019541 5.408166 4.659853 4.010215 18 O 3.948311 4.630477 4.898466 4.033671 3.224422 19 H 3.457275 2.327751 4.506051 3.451825 4.829207 20 H 2.780119 3.413558 3.763115 2.350785 4.082110 21 C 4.824824 4.995064 5.824511 5.017336 3.825352 22 H 5.643140 5.643584 6.682373 5.668750 4.883054 23 H 5.373454 5.709877 6.282679 5.727155 3.597632 16 17 18 19 20 16 H 0.000000 17 O 3.235713 0.000000 18 O 4.023518 2.289154 0.000000 19 H 4.079102 2.110149 3.259482 0.000000 20 H 4.837307 3.257378 2.109620 2.693471 0.000000 21 C 3.840463 1.420027 1.421518 3.165310 3.163963 22 H 4.897389 2.071634 2.074205 3.568921 3.566866 23 H 3.616843 2.064516 2.063614 4.048462 4.046917 21 22 23 21 C 0.000000 22 H 1.104093 0.000000 23 H 1.093784 1.807652 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097573 1.366048 0.287864 2 6 0 0.812849 0.703402 1.467643 3 6 0 0.820743 -0.708293 1.466715 4 6 0 1.111619 -1.367258 0.286356 5 6 0 -0.756989 -0.693818 -0.889404 6 6 0 -0.756231 0.689810 -0.890107 7 1 0 0.977334 -2.446722 0.236561 8 1 0 0.954676 2.444466 0.240122 9 6 0 2.081604 -0.773905 -0.714131 10 1 0 3.089173 -1.138083 -0.470579 11 6 0 2.083768 0.783534 -0.703160 12 1 0 1.869529 -1.159761 -1.720411 13 1 0 3.086935 1.141009 -0.432720 14 1 0 1.893522 1.183514 -1.708082 15 1 0 0.366671 1.239835 2.301261 16 1 0 0.382237 -1.251014 2.300337 17 8 0 -1.802030 -1.144826 -0.084520 18 8 0 -1.799210 1.144327 -0.085523 19 1 0 -0.450208 -1.350604 -1.691679 20 1 0 -0.451828 1.342861 -1.696622 21 6 0 -2.588195 -0.000075 0.212073 22 1 0 -3.497170 -0.000633 -0.414653 23 1 0 -2.851401 0.002453 1.273713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519824 0.9974619 0.9261632 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8548160859 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011252 0.001146 0.004422 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574806 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000130896 -0.000011915 0.000132720 2 6 0.000130843 0.000054737 0.000020391 3 6 -0.000072467 0.000036745 -0.000301186 4 6 0.000145369 -0.000145600 0.000160576 5 6 0.001245439 -0.000393749 0.000410406 6 6 0.000247373 0.000359787 0.000118785 7 1 0.000026348 -0.000004031 0.000059708 8 1 0.000029131 -0.000007997 0.000008664 9 6 0.000040552 0.000070557 0.000015335 10 1 -0.000005439 0.000011509 0.000031532 11 6 -0.000056731 -0.000037353 0.000002558 12 1 -0.000043080 0.000006172 -0.000015025 13 1 -0.000001778 -0.000008245 -0.000070218 14 1 0.000048355 -0.000021832 -0.000011196 15 1 -0.000000036 0.000007965 -0.000003580 16 1 -0.000004385 -0.000002701 0.000014782 17 8 -0.001414586 0.000188628 0.000110958 18 8 -0.000181101 0.000505956 0.000059246 19 1 0.000030846 -0.000030476 -0.000002060 20 1 -0.000104900 0.000010412 0.000073067 21 6 -0.000227972 -0.000587867 -0.000922633 22 1 0.000439119 -0.000150643 0.000206964 23 1 -0.000140006 0.000149940 -0.000099794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414586 RMS 0.000300899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060041 RMS 0.000141616 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00033 0.00179 0.00329 0.00470 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02301 Eigenvalues --- 0.02383 0.02529 0.02833 0.03217 0.03508 Eigenvalues --- 0.03610 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07548 0.07938 0.08524 0.09192 0.09455 Eigenvalues --- 0.09536 0.10076 0.10657 0.10967 0.11803 Eigenvalues --- 0.11868 0.12640 0.14566 0.18600 0.18982 Eigenvalues --- 0.23131 0.25512 0.25763 0.25890 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31970 0.32736 0.33958 0.35263 0.35276 Eigenvalues --- 0.35972 0.36064 0.37260 0.38792 0.39083 Eigenvalues --- 0.41530 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56514 -0.55848 0.17500 -0.17407 -0.15756 D64 R12 D5 D31 D16 1 0.15544 0.12390 -0.11834 0.11694 0.11275 RFO step: Lambda0=7.197567913D-07 Lambda=-2.58998844D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823553 RMS(Int)= 0.00004905 Iteration 2 RMS(Cart)= 0.00005820 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00001 0.00000 -0.00053 -0.00053 2.61252 R2 4.34288 0.00002 0.00000 0.01411 0.01410 4.35698 R3 2.05771 0.00001 0.00000 0.00004 0.00004 2.05775 R4 2.86219 0.00000 0.00000 -0.00036 -0.00036 2.86184 R5 2.66776 -0.00008 0.00000 -0.00057 -0.00056 2.66720 R6 2.05429 -0.00001 0.00000 0.00003 0.00003 2.05433 R7 2.61308 -0.00026 0.00000 0.00052 0.00053 2.61361 R8 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R9 4.36180 -0.00004 0.00000 -0.02099 -0.02099 4.34081 R10 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R11 2.86212 -0.00001 0.00000 0.00061 0.00061 2.86272 R12 2.61468 -0.00038 0.00000 -0.00051 -0.00052 2.61416 R13 2.63436 -0.00106 0.00000 -0.00160 -0.00160 2.63276 R14 2.04329 -0.00003 0.00000 0.00048 0.00048 2.04377 R15 2.63327 -0.00050 0.00000 -0.00276 -0.00277 2.63050 R16 2.04371 -0.00003 0.00000 -0.00041 -0.00041 2.04330 R17 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R18 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R19 2.07566 0.00001 0.00000 -0.00018 -0.00018 2.07547 R20 2.07635 -0.00001 0.00000 0.00002 0.00002 2.07637 R21 2.07530 0.00002 0.00000 0.00033 0.00033 2.07562 R22 2.68346 0.00022 0.00000 0.00129 0.00129 2.68475 R23 2.68628 -0.00051 0.00000 -0.00208 -0.00208 2.68420 R24 2.08643 0.00023 0.00000 0.00089 0.00089 2.08732 R25 2.06695 -0.00014 0.00000 -0.00044 -0.00044 2.06652 A1 1.70139 -0.00009 0.00000 -0.00436 -0.00434 1.69705 A2 2.07715 -0.00001 0.00000 0.00019 0.00018 2.07734 A3 2.10369 0.00005 0.00000 0.00357 0.00352 2.10720 A4 1.73462 0.00003 0.00000 0.00069 0.00069 1.73531 A5 1.64755 0.00002 0.00000 -0.00582 -0.00582 1.64173 A6 2.02379 -0.00002 0.00000 0.00027 0.00027 2.02406 A7 2.06860 -0.00005 0.00000 0.00091 0.00090 2.06950 A8 2.09706 0.00003 0.00000 -0.00055 -0.00055 2.09651 A9 2.09007 0.00001 0.00000 0.00007 0.00008 2.09015 A10 2.06949 0.00005 0.00000 -0.00113 -0.00114 2.06835 A11 2.09033 -0.00003 0.00000 0.00007 0.00007 2.09040 A12 2.09615 -0.00002 0.00000 0.00083 0.00084 2.09699 A13 1.69661 -0.00004 0.00000 0.00408 0.00410 1.70071 A14 2.07774 -0.00002 0.00000 -0.00102 -0.00103 2.07670 A15 2.10819 0.00004 0.00000 -0.00343 -0.00349 2.10470 A16 1.73767 0.00000 0.00000 -0.00092 -0.00092 1.73675 A17 1.63853 0.00005 0.00000 0.00734 0.00734 1.64587 A18 2.02320 -0.00002 0.00000 0.00014 0.00014 2.02335 A19 1.86667 -0.00002 0.00000 0.00382 0.00380 1.87048 A20 1.79096 -0.00029 0.00000 -0.00430 -0.00429 1.78666 A21 1.54183 0.00005 0.00000 0.00681 0.00683 1.54866 A22 1.90099 0.00025 0.00000 0.00025 0.00025 1.90124 A23 2.22294 -0.00005 0.00000 -0.00413 -0.00417 2.21878 A24 2.03150 -0.00009 0.00000 -0.00001 -0.00001 2.03149 A25 1.86966 0.00007 0.00000 -0.00343 -0.00345 1.86621 A26 1.78424 -0.00014 0.00000 0.00087 0.00089 1.78512 A27 1.54831 -0.00002 0.00000 -0.00637 -0.00635 1.54196 A28 1.90231 -0.00001 0.00000 -0.00011 -0.00012 1.90219 A29 2.21979 0.00003 0.00000 0.00323 0.00320 2.22298 A30 2.03120 0.00002 0.00000 0.00208 0.00207 2.03327 A31 1.88707 0.00000 0.00000 -0.00169 -0.00167 1.88540 A32 1.96925 0.00000 0.00000 0.00004 -0.00004 1.96921 A33 1.92187 0.00000 0.00000 0.00103 0.00106 1.92293 A34 1.90564 0.00001 0.00000 0.00006 0.00009 1.90572 A35 1.83766 -0.00001 0.00000 0.00095 0.00093 1.83859 A36 1.93693 0.00000 0.00000 -0.00038 -0.00035 1.93657 A37 1.96957 -0.00007 0.00000 -0.00039 -0.00047 1.96910 A38 1.88420 0.00003 0.00000 0.00229 0.00232 1.88652 A39 1.92395 0.00001 0.00000 -0.00129 -0.00127 1.92268 A40 1.90534 0.00003 0.00000 -0.00001 0.00001 1.90535 A41 1.93640 0.00003 0.00000 0.00042 0.00044 1.93685 A42 1.83889 -0.00002 0.00000 -0.00098 -0.00099 1.83790 A43 1.84919 -0.00021 0.00000 -0.00186 -0.00187 1.84732 A44 1.84805 -0.00009 0.00000 -0.00066 -0.00068 1.84738 A45 1.87338 -0.00003 0.00000 -0.00059 -0.00061 1.87277 A46 1.91434 0.00039 0.00000 0.00396 0.00396 1.91829 A47 1.91539 -0.00029 0.00000 -0.00315 -0.00315 1.91224 A48 1.91613 0.00016 0.00000 0.00212 0.00212 1.91825 A49 1.91229 -0.00007 0.00000 -0.00054 -0.00054 1.91175 A50 1.93141 -0.00016 0.00000 -0.00175 -0.00175 1.92966 D1 1.15452 0.00000 0.00000 -0.00233 -0.00234 1.15219 D2 -1.73693 -0.00001 0.00000 -0.00425 -0.00426 -1.74119 D3 2.98931 -0.00003 0.00000 -0.00412 -0.00411 2.98520 D4 0.09786 -0.00003 0.00000 -0.00604 -0.00604 0.09182 D5 -0.58431 0.00002 0.00000 0.00643 0.00645 -0.57786 D6 2.80742 0.00001 0.00000 0.00451 0.00453 2.81195 D7 -0.99227 0.00002 0.00000 -0.00519 -0.00519 -0.99746 D8 1.00675 -0.00003 0.00000 -0.00623 -0.00624 1.00051 D9 3.04416 -0.00002 0.00000 -0.00549 -0.00550 3.03866 D10 -3.10700 0.00004 0.00000 -0.00438 -0.00438 -3.11138 D11 -1.10798 0.00000 0.00000 -0.00542 -0.00543 -1.11341 D12 0.92943 0.00000 0.00000 -0.00468 -0.00469 0.92474 D13 1.13007 0.00006 0.00000 -0.00346 -0.00347 1.12661 D14 3.12909 0.00001 0.00000 -0.00450 -0.00451 3.12458 D15 -1.11669 0.00002 0.00000 -0.00376 -0.00378 -1.12047 D16 0.56419 -0.00003 0.00000 -0.01917 -0.01917 0.54502 D17 -1.54306 -0.00005 0.00000 -0.02048 -0.02048 -1.56354 D18 2.74002 -0.00004 0.00000 -0.01990 -0.01991 2.72011 D19 -1.20489 0.00005 0.00000 -0.01115 -0.01114 -1.21603 D20 2.97104 0.00004 0.00000 -0.01245 -0.01244 2.95860 D21 0.97094 0.00004 0.00000 -0.01187 -0.01187 0.95907 D22 -2.99684 0.00001 0.00000 -0.00897 -0.00897 -3.00581 D23 1.17909 0.00000 0.00000 -0.01028 -0.01027 1.16882 D24 -0.82101 0.00000 0.00000 -0.00970 -0.00971 -0.83072 D25 -0.00093 -0.00002 0.00000 -0.00142 -0.00142 -0.00236 D26 -2.89436 -0.00002 0.00000 -0.00051 -0.00052 -2.89488 D27 2.89154 -0.00002 0.00000 0.00040 0.00040 2.89194 D28 -0.00189 -0.00002 0.00000 0.00131 0.00131 -0.00058 D29 -1.14991 -0.00003 0.00000 -0.00218 -0.00218 -1.15209 D30 -2.98555 0.00000 0.00000 -0.00329 -0.00330 -2.98885 D31 0.57629 0.00001 0.00000 0.00830 0.00828 0.58457 D32 1.74266 -0.00003 0.00000 -0.00321 -0.00320 1.73946 D33 -0.09297 0.00000 0.00000 -0.00432 -0.00432 -0.09729 D34 -2.81432 0.00001 0.00000 0.00727 0.00726 -2.80706 D35 1.00019 0.00005 0.00000 -0.00492 -0.00493 0.99526 D36 -0.99916 -0.00009 0.00000 -0.00479 -0.00478 -1.00395 D37 -3.03592 0.00001 0.00000 -0.00604 -0.00602 -3.04194 D38 3.11499 0.00002 0.00000 -0.00511 -0.00512 3.10988 D39 1.11564 -0.00013 0.00000 -0.00497 -0.00497 1.11067 D40 -0.92111 -0.00002 0.00000 -0.00622 -0.00621 -0.92732 D41 -1.12420 0.00001 0.00000 -0.00347 -0.00347 -1.12767 D42 -3.12355 -0.00013 0.00000 -0.00333 -0.00332 -3.12687 D43 1.12288 -0.00003 0.00000 -0.00458 -0.00456 1.11832 D44 1.57377 0.00000 0.00000 -0.02186 -0.02186 1.55191 D45 -0.53562 -0.00001 0.00000 -0.02080 -0.02080 -0.55642 D46 -2.71029 0.00000 0.00000 -0.02113 -0.02112 -2.73141 D47 -2.95068 -0.00001 0.00000 -0.01314 -0.01315 -2.96383 D48 1.22312 -0.00001 0.00000 -0.01208 -0.01209 1.21103 D49 -0.95156 -0.00001 0.00000 -0.01240 -0.01241 -0.96396 D50 -1.16004 0.00001 0.00000 -0.01038 -0.01038 -1.17043 D51 3.01376 0.00000 0.00000 -0.00932 -0.00932 3.00444 D52 0.83908 0.00001 0.00000 -0.00965 -0.00964 0.82944 D53 -0.00488 -0.00002 0.00000 0.00616 0.00616 0.00127 D54 -1.92309 0.00011 0.00000 0.00684 0.00683 -1.91625 D55 1.77156 0.00003 0.00000 -0.00374 -0.00376 1.76780 D56 1.91903 -0.00025 0.00000 0.00314 0.00315 1.92218 D57 0.00082 -0.00012 0.00000 0.00383 0.00383 0.00465 D58 -2.58772 -0.00021 0.00000 -0.00675 -0.00677 -2.59449 D59 -1.77160 -0.00004 0.00000 -0.00426 -0.00423 -1.77584 D60 2.59338 0.00009 0.00000 -0.00358 -0.00356 2.58982 D61 0.00484 0.00000 0.00000 -0.01415 -0.01415 -0.00931 D62 2.15435 0.00015 0.00000 0.00442 0.00440 2.15875 D63 0.18015 0.00022 0.00000 0.00203 0.00203 0.18218 D64 -2.48002 0.00003 0.00000 0.01000 0.01002 -2.47000 D65 -2.15613 -0.00009 0.00000 -0.00487 -0.00486 -2.16098 D66 -0.18119 -0.00009 0.00000 -0.00836 -0.00837 -0.18956 D67 2.47435 0.00000 0.00000 0.00144 0.00143 2.47579 D68 -0.01803 0.00002 0.00000 0.02451 0.02451 0.00648 D69 2.07712 0.00003 0.00000 0.02714 0.02714 2.10426 D70 -2.18705 0.00004 0.00000 0.02619 0.02620 -2.16085 D71 -2.11680 0.00001 0.00000 0.02658 0.02659 -2.09021 D72 -0.02164 0.00002 0.00000 0.02922 0.02922 0.00757 D73 1.99737 0.00003 0.00000 0.02826 0.02827 2.02564 D74 2.14839 0.00001 0.00000 0.02562 0.02561 2.17400 D75 -2.03964 0.00003 0.00000 0.02825 0.02823 -2.01141 D76 -0.02063 0.00004 0.00000 0.02729 0.02729 0.00667 D77 -0.29075 -0.00026 0.00000 -0.00717 -0.00717 -0.29792 D78 1.79019 0.00014 0.00000 -0.00277 -0.00276 1.78743 D79 -2.36767 0.00000 0.00000 -0.00442 -0.00442 -2.37210 D80 0.29111 0.00019 0.00000 0.00961 0.00962 0.30073 D81 -1.78868 -0.00035 0.00000 0.00403 0.00403 -1.78465 D82 2.37002 -0.00021 0.00000 0.00520 0.00520 2.37522 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.042278 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-1.276397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110137 -1.367151 0.360511 2 6 0 -0.786267 -0.705108 1.530161 3 6 0 -0.785172 0.706313 1.528874 4 6 0 -1.105591 1.365598 0.356040 5 6 0 0.715204 0.691317 -0.871364 6 6 0 0.718340 -0.692032 -0.871052 7 1 0 -0.968769 2.444601 0.302909 8 1 0 -0.971775 -2.445980 0.308411 9 6 0 -2.116088 0.777792 -0.607427 10 1 0 -3.112495 1.138015 -0.316708 11 6 0 -2.114958 -0.779863 -0.608453 12 1 0 -1.948472 1.171412 -1.618967 13 1 0 -3.113218 -1.141557 -0.325701 14 1 0 -1.940037 -1.172214 -1.619337 15 1 0 -0.320310 -1.244269 2.351125 16 1 0 -0.318935 1.246472 2.348976 17 8 0 1.781253 1.145950 -0.098159 18 8 0 1.781575 -1.142353 -0.093613 19 1 0 0.388072 1.343174 -1.669951 20 1 0 0.387891 -1.349208 -1.663554 21 6 0 2.579362 0.002263 0.172804 22 1 0 3.469294 0.001013 -0.481473 23 1 0 2.876419 0.004037 1.225235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382488 0.000000 3 C 2.402068 1.411423 0.000000 4 C 2.732757 2.401740 1.383063 0.000000 5 C 3.014412 3.157807 2.830636 2.297057 0.000000 6 C 2.305615 2.833697 3.158411 3.011033 1.383353 7 H 3.814808 3.385281 2.135028 1.088941 2.699757 8 H 1.088912 2.134882 3.385454 3.814223 3.752386 9 C 2.559223 2.921763 2.517981 1.514889 2.844883 10 H 3.277792 3.495621 3.001495 2.128860 3.893388 11 C 1.514418 2.518864 2.923220 2.559701 3.200518 12 H 3.326476 3.845655 3.387992 2.156110 2.807949 13 H 2.129345 3.008224 3.503409 3.283468 4.279485 14 H 2.155582 3.386549 3.843672 3.322485 3.329042 15 H 2.145104 1.087102 2.167249 3.377638 3.899131 16 H 3.378020 2.167377 1.087067 2.145883 3.427569 17 O 3.858263 3.559495 3.070352 2.930600 1.393197 18 O 2.935773 3.069469 3.555028 3.850680 2.259290 19 H 3.703143 3.976839 3.466205 2.517176 1.081514 20 H 2.518184 3.463138 3.974020 3.698570 2.213242 21 C 3.939915 3.697330 3.695227 3.933337 2.245031 22 H 4.853041 4.759736 4.758091 4.846968 2.865929 23 H 4.303549 3.743145 3.740674 4.297180 3.088516 6 7 8 9 10 6 C 0.000000 7 H 3.750065 0.000000 8 H 2.706280 4.890585 0.000000 9 C 3.203726 2.218853 3.541315 0.000000 10 H 4.281550 2.585857 4.221193 1.098684 0.000000 11 C 2.846796 3.541398 2.218885 1.557656 2.181388 12 H 3.338216 2.504883 4.213579 1.098292 1.746982 13 H 3.896192 4.225441 2.586386 2.181178 2.279590 14 H 2.803118 4.209483 2.505239 2.203969 2.899769 15 H 3.430187 4.268894 2.457884 4.008314 4.537500 16 H 3.899015 2.458492 4.268994 3.491380 3.862850 17 O 2.259497 3.067568 4.543834 3.947678 4.898633 18 O 1.392002 4.537385 3.072784 4.375241 5.403866 19 H 2.211194 2.635591 4.485620 2.778387 3.758634 20 H 1.081265 4.483357 2.634435 3.451006 4.500331 21 C 2.243899 4.309429 4.315420 4.822598 5.824671 22 H 2.863535 5.126674 5.131743 5.640545 6.681308 23 H 3.088080 4.646774 4.653144 5.374241 6.287335 11 12 13 14 15 11 C 0.000000 12 H 2.203708 0.000000 13 H 1.098769 2.894649 0.000000 14 H 1.098373 2.343641 1.746650 0.000000 15 H 3.492210 4.924232 3.869920 4.288738 0.000000 16 H 4.009753 4.290175 4.545833 4.921943 2.490743 17 O 4.376028 4.027947 5.407431 4.640676 4.016057 18 O 3.947078 4.646877 4.900292 4.022328 3.225686 19 H 3.449525 2.343404 4.498881 3.427803 4.833810 20 H 2.775184 3.437165 3.753763 2.335066 4.078015 21 C 4.822729 5.007857 5.827718 5.001613 3.834973 22 H 5.640014 5.658261 6.682754 5.650846 4.892386 23 H 5.375012 5.721174 6.292340 5.716066 3.611783 16 17 18 19 20 16 H 0.000000 17 O 3.226355 0.000000 18 O 4.010595 2.288307 0.000000 19 H 4.081787 2.109592 3.256460 0.000000 20 H 4.830896 3.258485 2.109468 2.692389 0.000000 21 C 3.831959 1.420710 1.420418 3.161572 3.162471 22 H 4.890122 2.075401 2.075119 3.564801 3.565874 23 H 3.607870 2.062698 2.062099 4.045647 4.045879 21 22 23 21 C 0.000000 22 H 1.104563 0.000000 23 H 1.093553 1.806754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107181 1.366809 0.285420 2 6 0 0.816560 0.708189 1.465689 3 6 0 0.813739 -0.703228 1.468115 4 6 0 1.099237 -1.365935 0.288210 5 6 0 -0.755565 -0.692499 -0.887659 6 6 0 -0.757034 0.690850 -0.890864 7 1 0 0.959641 -2.444897 0.241882 8 1 0 0.968657 2.445675 0.234538 9 6 0 2.082083 -0.781895 -0.705670 10 1 0 3.086067 -1.142636 -0.443015 11 6 0 2.082788 0.775752 -0.710726 12 1 0 1.884745 -1.177902 -1.710897 13 1 0 3.089256 1.136903 -0.457971 14 1 0 1.879107 1.165724 -1.717136 15 1 0 0.375241 1.250053 2.298403 16 1 0 0.370824 -1.240683 2.302792 17 8 0 -1.799296 -1.143785 -0.082697 18 8 0 -1.796747 1.144521 -0.084112 19 1 0 -0.452499 -1.346823 -1.693689 20 1 0 -0.448911 1.345563 -1.694322 21 6 0 -2.587845 0.001609 0.208301 22 1 0 -3.496367 0.002307 -0.419908 23 1 0 -2.854272 0.002921 1.268901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532070 0.9986462 0.9271118 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0965634248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001614 0.000178 0.000932 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584170 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000136764 -0.000072170 -0.000104321 2 6 -0.000067218 0.000008814 0.000100447 3 6 0.000060224 0.000055277 -0.000096439 4 6 -0.000135901 -0.000055044 0.000130709 5 6 0.000139584 0.000055641 -0.000355720 6 6 -0.000362736 0.000040353 0.000086413 7 1 0.000044591 -0.000008368 -0.000026562 8 1 -0.000066042 -0.000011314 0.000043536 9 6 0.000125499 0.000031876 -0.000004161 10 1 -0.000005263 0.000001175 -0.000007175 11 6 -0.000093302 0.000019195 -0.000008414 12 1 0.000006949 0.000001619 -0.000006947 13 1 0.000020011 -0.000012557 0.000004288 14 1 -0.000000479 0.000009590 0.000014408 15 1 -0.000008650 -0.000001813 -0.000000711 16 1 0.000040493 -0.000005607 -0.000019654 17 8 -0.000046522 -0.000177790 0.000092683 18 8 0.000211684 -0.000152639 0.000050789 19 1 -0.000070279 0.000022684 0.000049586 20 1 0.000055517 0.000040780 -0.000075467 21 6 0.000058579 0.000186506 0.000136247 22 1 -0.000064739 0.000013023 -0.000031881 23 1 0.000021237 0.000010770 0.000028346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362736 RMS 0.000095328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278766 RMS 0.000038521 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00016 0.00235 0.00352 0.00476 Eigenvalues --- 0.01344 0.01442 0.01500 0.01600 0.02301 Eigenvalues --- 0.02385 0.02529 0.02834 0.03217 0.03522 Eigenvalues --- 0.03612 0.04080 0.04362 0.04650 0.05187 Eigenvalues --- 0.05191 0.05474 0.07202 0.07204 0.07504 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09455 Eigenvalues --- 0.09549 0.10095 0.10657 0.10970 0.11803 Eigenvalues --- 0.11868 0.12639 0.14566 0.18601 0.18982 Eigenvalues --- 0.23137 0.25513 0.25762 0.25892 0.28657 Eigenvalues --- 0.29186 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31970 0.32740 0.33960 0.35263 0.35276 Eigenvalues --- 0.35972 0.36064 0.37271 0.38792 0.39086 Eigenvalues --- 0.41532 0.41596 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56597 -0.55748 0.17572 -0.17358 -0.15717 D64 R12 D5 D31 D55 1 0.15502 0.12385 -0.11891 0.11635 0.11338 RFO step: Lambda0=8.543704980D-11 Lambda=-5.88570376D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492912 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61252 0.00006 0.00000 0.00097 0.00097 2.61349 R2 4.35698 0.00001 0.00000 -0.01163 -0.01163 4.34535 R3 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R4 2.86184 0.00004 0.00000 0.00048 0.00049 2.86232 R5 2.66720 0.00002 0.00000 0.00010 0.00009 2.66729 R6 2.05433 0.00000 0.00000 -0.00010 -0.00010 2.05423 R7 2.61361 -0.00007 0.00000 -0.00099 -0.00100 2.61261 R8 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R9 4.34081 -0.00005 0.00000 0.01141 0.01141 4.35222 R10 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R11 2.86272 -0.00006 0.00000 -0.00061 -0.00061 2.86212 R12 2.61416 -0.00002 0.00000 0.00007 0.00007 2.61423 R13 2.63276 0.00000 0.00000 -0.00068 -0.00068 2.63208 R14 2.04377 0.00000 0.00000 -0.00034 -0.00034 2.04342 R15 2.63050 0.00028 0.00000 0.00223 0.00223 2.63273 R16 2.04330 0.00001 0.00000 0.00035 0.00035 2.04365 R17 2.07621 0.00000 0.00000 0.00018 0.00018 2.07639 R18 2.94354 0.00003 0.00000 -0.00002 -0.00001 2.94353 R19 2.07547 0.00001 0.00000 -0.00013 -0.00013 2.07534 R20 2.07637 -0.00001 0.00000 -0.00019 -0.00019 2.07618 R21 2.07562 -0.00002 0.00000 0.00006 0.00006 2.07569 R22 2.68475 -0.00009 0.00000 -0.00051 -0.00051 2.68424 R23 2.68420 0.00012 0.00000 0.00055 0.00055 2.68475 R24 2.08732 -0.00003 0.00000 -0.00020 -0.00020 2.08713 R25 2.06652 0.00003 0.00000 0.00014 0.00014 2.06665 A1 1.69705 -0.00002 0.00000 0.00156 0.00156 1.69861 A2 2.07734 0.00000 0.00000 -0.00085 -0.00085 2.07648 A3 2.10720 -0.00002 0.00000 0.00031 0.00030 2.10750 A4 1.73531 0.00004 0.00000 0.00230 0.00231 1.73762 A5 1.64173 -0.00001 0.00000 0.00022 0.00021 1.64194 A6 2.02406 0.00001 0.00000 -0.00112 -0.00111 2.02295 A7 2.06950 -0.00002 0.00000 -0.00054 -0.00055 2.06895 A8 2.09651 0.00000 0.00000 -0.00025 -0.00025 2.09626 A9 2.09015 0.00001 0.00000 0.00008 0.00008 2.09023 A10 2.06835 0.00002 0.00000 0.00056 0.00056 2.06891 A11 2.09040 -0.00001 0.00000 -0.00017 -0.00017 2.09023 A12 2.09699 -0.00001 0.00000 0.00005 0.00005 2.09704 A13 1.70071 0.00000 0.00000 -0.00201 -0.00201 1.69870 A14 2.07670 -0.00001 0.00000 0.00083 0.00083 2.07753 A15 2.10470 0.00002 0.00000 -0.00013 -0.00014 2.10456 A16 1.73675 -0.00003 0.00000 -0.00197 -0.00197 1.73478 A17 1.64587 -0.00001 0.00000 -0.00026 -0.00027 1.64560 A18 2.02335 0.00000 0.00000 0.00108 0.00108 2.02443 A19 1.87048 0.00001 0.00000 -0.00311 -0.00312 1.86736 A20 1.78666 -0.00007 0.00000 -0.00359 -0.00359 1.78307 A21 1.54866 -0.00001 0.00000 -0.00300 -0.00299 1.54567 A22 1.90124 -0.00001 0.00000 0.00096 0.00095 1.90219 A23 2.21878 0.00003 0.00000 0.00320 0.00318 2.22195 A24 2.03149 0.00002 0.00000 0.00108 0.00105 2.03254 A25 1.86621 0.00001 0.00000 0.00313 0.00312 1.86934 A26 1.78512 0.00001 0.00000 0.00247 0.00248 1.78760 A27 1.54196 0.00005 0.00000 0.00404 0.00406 1.54602 A28 1.90219 -0.00002 0.00000 -0.00117 -0.00117 1.90102 A29 2.22298 -0.00005 0.00000 -0.00291 -0.00294 2.22005 A30 2.03327 0.00004 0.00000 -0.00108 -0.00111 2.03216 A31 1.88540 -0.00001 0.00000 -0.00067 -0.00067 1.88473 A32 1.96921 0.00002 0.00000 0.00030 0.00028 1.96949 A33 1.92293 0.00000 0.00000 0.00070 0.00070 1.92363 A34 1.90572 -0.00001 0.00000 -0.00038 -0.00038 1.90535 A35 1.83859 0.00000 0.00000 0.00000 0.00000 1.83859 A36 1.93657 0.00000 0.00000 0.00000 0.00000 1.93658 A37 1.96910 -0.00002 0.00000 -0.00026 -0.00027 1.96883 A38 1.88652 0.00000 0.00000 0.00062 0.00063 1.88715 A39 1.92268 0.00000 0.00000 -0.00076 -0.00075 1.92193 A40 1.90535 0.00002 0.00000 0.00052 0.00052 1.90588 A41 1.93685 0.00000 0.00000 -0.00007 -0.00006 1.93678 A42 1.83790 0.00000 0.00000 0.00000 -0.00001 1.83789 A43 1.84732 0.00012 0.00000 0.00036 0.00037 1.84768 A44 1.84738 -0.00004 0.00000 0.00043 0.00043 1.84781 A45 1.87277 -0.00003 0.00000 0.00000 0.00000 1.87277 A46 1.91829 -0.00006 0.00000 -0.00079 -0.00079 1.91750 A47 1.91224 0.00004 0.00000 0.00025 0.00025 1.91249 A48 1.91825 0.00000 0.00000 -0.00054 -0.00054 1.91771 A49 1.91175 0.00003 0.00000 0.00057 0.00057 1.91232 A50 1.92966 0.00003 0.00000 0.00050 0.00050 1.93015 D1 1.15219 -0.00004 0.00000 -0.00158 -0.00159 1.15060 D2 -1.74119 -0.00002 0.00000 0.00159 0.00158 -1.73960 D3 2.98520 0.00001 0.00000 0.00184 0.00184 2.98703 D4 0.09182 0.00003 0.00000 0.00501 0.00501 0.09683 D5 -0.57786 -0.00001 0.00000 -0.00288 -0.00288 -0.58074 D6 2.81195 0.00001 0.00000 0.00029 0.00029 2.81224 D7 -0.99746 -0.00001 0.00000 -0.00510 -0.00510 -1.00256 D8 1.00051 -0.00003 0.00000 -0.00414 -0.00414 0.99637 D9 3.03866 0.00002 0.00000 -0.00413 -0.00414 3.03452 D10 -3.11138 -0.00001 0.00000 -0.00521 -0.00522 -3.11659 D11 -1.11341 -0.00003 0.00000 -0.00425 -0.00425 -1.11766 D12 0.92474 0.00002 0.00000 -0.00424 -0.00425 0.92049 D13 1.12661 -0.00003 0.00000 -0.00449 -0.00450 1.12210 D14 3.12458 -0.00005 0.00000 -0.00353 -0.00354 3.12104 D15 -1.12047 0.00000 0.00000 -0.00353 -0.00354 -1.12400 D16 0.54502 0.00000 0.00000 -0.00571 -0.00571 0.53931 D17 -1.56354 -0.00001 0.00000 -0.00662 -0.00662 -1.57016 D18 2.72011 -0.00001 0.00000 -0.00656 -0.00657 2.71355 D19 -1.21603 0.00003 0.00000 -0.00774 -0.00774 -1.22377 D20 2.95860 0.00002 0.00000 -0.00865 -0.00865 2.94995 D21 0.95907 0.00002 0.00000 -0.00860 -0.00860 0.95047 D22 -3.00581 -0.00002 0.00000 -0.01024 -0.01024 -3.01605 D23 1.16882 -0.00003 0.00000 -0.01116 -0.01116 1.15766 D24 -0.83072 -0.00003 0.00000 -0.01110 -0.01110 -0.84182 D25 -0.00236 0.00004 0.00000 0.00741 0.00741 0.00505 D26 -2.89488 0.00003 0.00000 0.00545 0.00545 -2.88943 D27 2.89194 0.00002 0.00000 0.00420 0.00420 2.89614 D28 -0.00058 0.00001 0.00000 0.00224 0.00224 0.00166 D29 -1.15209 -0.00003 0.00000 -0.00183 -0.00183 -1.15392 D30 -2.98885 0.00000 0.00000 0.00148 0.00148 -2.98736 D31 0.58457 -0.00004 0.00000 -0.00343 -0.00343 0.58114 D32 1.73946 -0.00002 0.00000 0.00010 0.00010 1.73957 D33 -0.09729 0.00001 0.00000 0.00342 0.00342 -0.09388 D34 -2.80706 -0.00003 0.00000 -0.00149 -0.00150 -2.80855 D35 0.99526 -0.00001 0.00000 -0.00494 -0.00493 0.99033 D36 -1.00395 0.00003 0.00000 -0.00324 -0.00324 -1.00718 D37 -3.04194 0.00002 0.00000 -0.00333 -0.00333 -3.04527 D38 3.10988 -0.00003 0.00000 -0.00512 -0.00511 3.10477 D39 1.11067 0.00002 0.00000 -0.00342 -0.00342 1.10725 D40 -0.92732 0.00001 0.00000 -0.00351 -0.00351 -0.93083 D41 -1.12767 -0.00003 0.00000 -0.00441 -0.00439 -1.13206 D42 -3.12687 0.00001 0.00000 -0.00271 -0.00271 -3.12958 D43 1.11832 0.00000 0.00000 -0.00280 -0.00280 1.11553 D44 1.55191 0.00002 0.00000 -0.00597 -0.00597 1.54594 D45 -0.55642 0.00002 0.00000 -0.00522 -0.00522 -0.56163 D46 -2.73141 0.00001 0.00000 -0.00597 -0.00597 -2.73738 D47 -2.96383 0.00001 0.00000 -0.00853 -0.00853 -2.97236 D48 1.21103 0.00002 0.00000 -0.00778 -0.00778 1.20326 D49 -0.96396 0.00001 0.00000 -0.00853 -0.00853 -0.97249 D50 -1.17043 -0.00002 0.00000 -0.01069 -0.01069 -1.18112 D51 3.00444 -0.00001 0.00000 -0.00994 -0.00994 2.99450 D52 0.82944 -0.00002 0.00000 -0.01069 -0.01069 0.81875 D53 0.00127 0.00003 0.00000 0.00585 0.00585 0.00712 D54 -1.91625 0.00002 0.00000 0.00204 0.00204 -1.91421 D55 1.76780 0.00007 0.00000 0.01256 0.01254 1.78034 D56 1.92218 -0.00006 0.00000 0.00067 0.00067 1.92285 D57 0.00465 -0.00007 0.00000 -0.00314 -0.00314 0.00151 D58 -2.59449 -0.00001 0.00000 0.00737 0.00736 -2.58713 D59 -1.77584 0.00002 0.00000 0.01097 0.01098 -1.76485 D60 2.58982 0.00002 0.00000 0.00716 0.00718 2.59700 D61 -0.00931 0.00007 0.00000 0.01767 0.01767 0.00836 D62 2.15875 0.00002 0.00000 -0.00326 -0.00327 2.15549 D63 0.18218 0.00005 0.00000 0.00155 0.00155 0.18373 D64 -2.47000 -0.00003 0.00000 -0.00828 -0.00827 -2.47828 D65 -2.16098 0.00007 0.00000 -0.00075 -0.00074 -2.16173 D66 -0.18956 0.00008 0.00000 0.00348 0.00348 -0.18608 D67 2.47579 0.00000 0.00000 -0.00639 -0.00639 2.46940 D68 0.00648 -0.00001 0.00000 0.00884 0.00884 0.01532 D69 2.10426 -0.00002 0.00000 0.00982 0.00982 2.11408 D70 -2.16085 -0.00001 0.00000 0.01008 0.01009 -2.15077 D71 -2.09021 -0.00001 0.00000 0.00976 0.00976 -2.08045 D72 0.00757 -0.00001 0.00000 0.01074 0.01074 0.01831 D73 2.02564 0.00000 0.00000 0.01100 0.01101 2.03665 D74 2.17400 0.00000 0.00000 0.00999 0.00998 2.18398 D75 -2.01141 -0.00001 0.00000 0.01097 0.01096 -2.00044 D76 0.00667 0.00000 0.00000 0.01123 0.01123 0.01789 D77 -0.29792 -0.00001 0.00000 0.00064 0.00064 -0.29728 D78 1.78743 -0.00006 0.00000 -0.00046 -0.00046 1.78697 D79 -2.37210 -0.00004 0.00000 -0.00018 -0.00018 -2.37228 D80 0.30073 -0.00006 0.00000 -0.00249 -0.00249 0.29823 D81 -1.78465 0.00003 0.00000 -0.00124 -0.00124 -1.78588 D82 2.37522 -0.00002 0.00000 -0.00188 -0.00188 2.37334 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.021033 0.001800 NO RMS Displacement 0.004929 0.001200 NO Predicted change in Energy=-2.954986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109414 -1.366026 0.358806 2 6 0 -0.787252 -0.704825 1.530008 3 6 0 -0.782505 0.706637 1.528234 4 6 0 -1.106042 1.366787 0.357366 5 6 0 0.716065 0.686933 -0.876321 6 6 0 0.716775 -0.696432 -0.867651 7 1 0 -0.965488 2.445167 0.302539 8 1 0 -0.975151 -2.445505 0.308395 9 6 0 -2.118820 0.779734 -0.603656 10 1 0 -3.114967 1.134920 -0.305578 11 6 0 -2.112508 -0.777881 -0.611829 12 1 0 -1.958508 1.178507 -1.614289 13 1 0 -3.110700 -1.144672 -0.335883 14 1 0 -1.930901 -1.164935 -1.623613 15 1 0 -0.322646 -1.244961 2.351030 16 1 0 -0.312882 1.245724 2.347164 17 8 0 1.780803 1.145507 -0.104285 18 8 0 1.781500 -1.142753 -0.087832 19 1 0 0.384237 1.337179 -1.674037 20 1 0 0.391758 -1.355418 -1.661150 21 6 0 2.578569 0.003729 0.174209 22 1 0 3.468873 -0.000519 -0.479374 23 1 0 2.874388 0.011322 1.227037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383000 0.000000 3 C 2.402158 1.411472 0.000000 4 C 2.732815 2.401727 1.382536 0.000000 5 C 3.012068 3.160280 2.833370 2.303097 0.000000 6 C 2.299461 2.830360 3.155425 3.013337 1.383392 7 H 3.814325 3.385395 2.135017 1.088883 2.703465 8 H 1.088964 2.134856 3.385427 3.814852 3.751790 9 C 2.559203 2.920533 2.517148 1.514567 2.849479 10 H 3.273894 3.488882 2.997777 2.128154 3.899135 11 C 1.514676 2.519743 2.924478 2.559671 3.196320 12 H 3.329972 3.847776 3.388376 2.156286 2.817727 13 H 2.129962 3.012213 3.510380 3.287351 4.276796 14 H 2.155287 3.385994 3.841319 3.318778 3.315764 15 H 2.145371 1.087052 2.167302 3.377814 3.902169 16 H 3.377761 2.167352 1.087110 2.145474 3.429553 17 O 3.856890 3.562239 3.070549 2.931886 1.392837 18 O 2.933721 3.067193 3.550498 3.851479 2.259340 19 H 3.697399 3.975936 3.466036 2.519604 1.081333 20 H 2.516714 3.463642 3.975315 3.705159 2.211861 21 C 3.938467 3.697159 3.691108 3.932915 2.244838 22 H 4.850553 4.759019 4.754448 4.847628 2.864979 23 H 4.303672 3.743296 3.734575 4.293883 3.088514 6 7 8 9 10 6 C 0.000000 7 H 3.750867 0.000000 8 H 2.702768 4.890685 0.000000 9 C 3.207703 2.219241 3.541466 0.000000 10 H 4.283927 2.589752 4.216066 1.098780 0.000000 11 C 2.841992 3.541153 2.218414 1.557650 2.181175 12 H 3.351120 2.502947 4.218669 1.098225 1.747004 13 H 3.890150 4.230422 2.582214 2.181483 2.279798 14 H 2.793057 4.204155 2.507184 2.203943 2.903199 15 H 3.426541 4.269263 2.457524 4.006969 4.529730 16 H 3.894509 2.458669 4.268530 3.490831 3.860181 17 O 2.260004 3.065410 4.545432 3.948445 4.899918 18 O 1.393183 4.535582 3.074619 4.378873 5.404683 19 H 2.212784 2.637470 4.481815 2.778804 3.762714 20 H 1.081452 4.488055 2.633597 3.461238 4.509599 21 C 2.245434 4.305511 4.318064 4.824180 5.824615 22 H 2.865152 5.124093 5.133019 5.643275 6.683291 23 H 3.089325 4.639283 4.658203 5.373455 6.283610 11 12 13 14 15 11 C 0.000000 12 H 2.203655 0.000000 13 H 1.098667 2.891199 0.000000 14 H 1.098407 2.343623 1.746592 0.000000 15 H 3.492893 4.926763 3.873345 4.288435 0.000000 16 H 4.011144 4.290188 4.554177 4.918977 2.490707 17 O 4.372058 4.032821 5.406048 4.628525 4.020871 18 O 3.946010 4.658968 4.898485 4.017591 3.222720 19 H 3.440276 2.348872 4.490526 3.409249 4.834076 20 H 2.775962 3.456403 3.750727 2.330759 4.076782 21 C 4.820266 5.016363 5.826388 4.993321 3.835990 22 H 5.636812 5.668739 6.679855 5.641162 4.892386 23 H 5.373398 5.726460 6.292879 5.709693 3.614227 16 17 18 19 20 16 H 0.000000 17 O 3.225393 0.000000 18 O 4.002557 2.288319 0.000000 19 H 4.082205 2.109800 3.258597 0.000000 20 H 4.830014 3.256977 2.109961 2.692638 0.000000 21 C 3.824235 1.420438 1.420707 3.163731 3.161956 22 H 4.883043 2.074523 2.074906 3.568142 3.563844 23 H 3.596821 2.062698 2.062808 4.046601 4.046363 21 22 23 21 C 0.000000 22 H 1.104459 0.000000 23 H 1.093624 1.807039 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105119 1.366786 0.282911 2 6 0 0.816466 0.709837 1.465191 3 6 0 0.811192 -0.701620 1.468519 4 6 0 1.100779 -1.366014 0.291180 5 6 0 -0.755741 -0.689687 -0.892109 6 6 0 -0.755732 0.693700 -0.888288 7 1 0 0.958344 -2.444518 0.244201 8 1 0 0.969832 2.446140 0.232576 9 6 0 2.085768 -0.782780 -0.700560 10 1 0 3.089937 -1.137357 -0.429934 11 6 0 2.079753 0.774800 -0.714027 12 1 0 1.896393 -1.185023 -1.704768 13 1 0 3.085576 1.142117 -0.468123 14 1 0 1.869325 1.158383 -1.721540 15 1 0 0.375790 1.253053 2.297299 16 1 0 0.365073 -1.237626 2.302476 17 8 0 -1.798046 -1.145082 -0.088238 18 8 0 -1.797494 1.143222 -0.079820 19 1 0 -0.447156 -1.342872 -1.696725 20 1 0 -0.453390 1.349757 -1.693098 21 6 0 -2.587106 -0.001984 0.209010 22 1 0 -3.495794 0.000364 -0.418773 23 1 0 -2.852601 -0.005756 1.269912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531003 0.9988954 0.9273403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1093557179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000162 -0.000310 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583388 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000037127 0.000014153 0.000135887 2 6 -0.000001958 -0.000029263 -0.000136192 3 6 0.000034288 -0.000038420 0.000104130 4 6 0.000027329 0.000015192 -0.000106944 5 6 -0.000040318 -0.000032832 0.000165833 6 6 0.000332427 0.000022462 -0.000033347 7 1 -0.000040147 0.000011666 0.000028125 8 1 0.000045615 0.000009756 -0.000021836 9 6 -0.000057957 0.000011827 0.000011612 10 1 -0.000000236 0.000006994 -0.000045149 11 6 0.000047154 0.000017058 -0.000009537 12 1 0.000038889 -0.000003312 -0.000007086 13 1 -0.000004726 0.000010423 0.000039300 14 1 -0.000035860 -0.000004331 -0.000002460 15 1 -0.000012514 -0.000009657 0.000014707 16 1 -0.000002295 -0.000010483 -0.000005779 17 8 -0.000136088 0.000088995 0.000011235 18 8 -0.000150067 0.000110889 -0.000017012 19 1 0.000073184 -0.000028599 -0.000042178 20 1 -0.000067542 -0.000019955 0.000048123 21 6 -0.000054029 -0.000130819 -0.000145064 22 1 0.000055630 -0.000004863 0.000029958 23 1 -0.000013653 -0.000006883 -0.000016326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332427 RMS 0.000071107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209707 RMS 0.000029473 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00000 0.00331 0.00359 0.00504 Eigenvalues --- 0.01346 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02387 0.02532 0.02835 0.03217 0.03525 Eigenvalues --- 0.03615 0.04080 0.04362 0.04655 0.05187 Eigenvalues --- 0.05191 0.05474 0.07199 0.07203 0.07504 Eigenvalues --- 0.07546 0.07945 0.08525 0.09193 0.09455 Eigenvalues --- 0.09563 0.10117 0.10658 0.10974 0.11803 Eigenvalues --- 0.11868 0.12641 0.14568 0.18602 0.18981 Eigenvalues --- 0.23167 0.25514 0.25786 0.25892 0.28657 Eigenvalues --- 0.29194 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31974 0.32744 0.33966 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37316 0.38792 0.39095 Eigenvalues --- 0.41560 0.41602 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56574 -0.55738 0.17492 -0.17457 -0.15673 D64 R12 D5 D31 D16 1 0.15532 0.12387 -0.11900 0.11632 0.11415 RFO step: Lambda0=1.291074695D-08 Lambda=-2.87555051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07372948 RMS(Int)= 0.00324762 Iteration 2 RMS(Cart)= 0.00394115 RMS(Int)= 0.00090699 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00090695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 -0.00010 0.00000 0.00426 0.00460 2.61809 R2 4.34535 0.00002 0.00000 -0.08305 -0.08314 4.26221 R3 2.05784 0.00000 0.00000 -0.00023 -0.00023 2.05762 R4 2.86232 0.00001 0.00000 0.00177 0.00163 2.86395 R5 2.66729 -0.00001 0.00000 0.00074 0.00155 2.66885 R6 2.05423 0.00001 0.00000 -0.00037 -0.00037 2.05387 R7 2.61261 0.00009 0.00000 -0.00451 -0.00407 2.60854 R8 2.05434 -0.00001 0.00000 0.00052 0.00052 2.05486 R9 4.35222 -0.00001 0.00000 0.10015 0.10005 4.45227 R10 2.05769 0.00000 0.00000 0.00008 0.00008 2.05777 R11 2.86212 0.00000 0.00000 -0.00198 -0.00222 2.85990 R12 2.61423 -0.00003 0.00000 0.00040 -0.00048 2.61375 R13 2.63208 -0.00010 0.00000 -0.00975 -0.00988 2.62220 R14 2.04342 -0.00001 0.00000 -0.00167 -0.00167 2.04176 R15 2.63273 -0.00021 0.00000 0.01343 0.01318 2.64592 R16 2.04365 0.00000 0.00000 0.00124 0.00124 2.04489 R17 2.07639 -0.00001 0.00000 0.00028 0.00028 2.07667 R18 2.94353 -0.00001 0.00000 -0.00039 -0.00090 2.94264 R19 2.07534 0.00001 0.00000 0.00143 0.00143 2.07678 R20 2.07618 0.00001 0.00000 -0.00033 -0.00033 2.07585 R21 2.07569 0.00000 0.00000 -0.00152 -0.00152 2.07417 R22 2.68424 0.00006 0.00000 0.00552 0.00604 2.69028 R23 2.68475 -0.00010 0.00000 -0.00429 -0.00388 2.68086 R24 2.08713 0.00003 0.00000 -0.00149 -0.00149 2.08564 R25 2.06665 -0.00002 0.00000 0.00064 0.00064 2.06729 A1 1.69861 0.00000 0.00000 0.02908 0.02955 1.72816 A2 2.07648 -0.00001 0.00000 0.00021 0.00041 2.07690 A3 2.10750 0.00001 0.00000 -0.02195 -0.02409 2.08342 A4 1.73762 -0.00001 0.00000 -0.01702 -0.01666 1.72096 A5 1.64194 0.00000 0.00000 0.03321 0.03289 1.67482 A6 2.02295 0.00000 0.00000 0.00254 0.00325 2.02620 A7 2.06895 0.00003 0.00000 -0.00672 -0.00778 2.06117 A8 2.09626 -0.00001 0.00000 0.00552 0.00603 2.10229 A9 2.09023 -0.00001 0.00000 0.00105 0.00161 2.09184 A10 2.06891 -0.00003 0.00000 0.00736 0.00640 2.07531 A11 2.09023 0.00001 0.00000 -0.00130 -0.00080 2.08944 A12 2.09704 0.00002 0.00000 -0.00569 -0.00522 2.09181 A13 1.69870 -0.00002 0.00000 -0.02419 -0.02368 1.67503 A14 2.07753 0.00001 0.00000 0.00172 0.00192 2.07944 A15 2.10456 0.00000 0.00000 0.02146 0.01920 2.12377 A16 1.73478 0.00002 0.00000 0.01484 0.01524 1.75002 A17 1.64560 0.00002 0.00000 -0.03741 -0.03786 1.60774 A18 2.02443 -0.00001 0.00000 -0.00348 -0.00273 2.02170 A19 1.86736 0.00001 0.00000 -0.02365 -0.02568 1.84168 A20 1.78307 -0.00002 0.00000 0.02936 0.03057 1.81365 A21 1.54567 0.00002 0.00000 -0.04409 -0.04291 1.50276 A22 1.90219 0.00002 0.00000 0.00402 0.00397 1.90616 A23 2.22195 -0.00002 0.00000 0.01542 0.01421 2.23616 A24 2.03254 -0.00001 0.00000 0.00426 0.00440 2.03694 A25 1.86934 -0.00001 0.00000 0.02334 0.02137 1.89070 A26 1.78760 -0.00004 0.00000 -0.01369 -0.01235 1.77525 A27 1.54602 -0.00001 0.00000 0.03562 0.03650 1.58253 A28 1.90102 0.00003 0.00000 -0.00259 -0.00299 1.89803 A29 2.22005 0.00001 0.00000 -0.01357 -0.01437 2.20568 A30 2.03216 -0.00001 0.00000 -0.01079 -0.01092 2.02124 A31 1.88473 0.00002 0.00000 0.00874 0.01023 1.89497 A32 1.96949 -0.00003 0.00000 0.00108 -0.00379 1.96570 A33 1.92363 0.00000 0.00000 -0.00607 -0.00453 1.91910 A34 1.90535 0.00000 0.00000 -0.00040 0.00129 1.90663 A35 1.83859 -0.00001 0.00000 -0.00572 -0.00646 1.83213 A36 1.93658 0.00001 0.00000 0.00217 0.00338 1.93996 A37 1.96883 0.00002 0.00000 0.00131 -0.00371 1.96512 A38 1.88715 -0.00001 0.00000 -0.01056 -0.00916 1.87799 A39 1.92193 0.00000 0.00000 0.00639 0.00809 1.93002 A40 1.90588 -0.00001 0.00000 -0.00080 0.00077 1.90665 A41 1.93678 -0.00001 0.00000 -0.00224 -0.00086 1.93593 A42 1.83789 0.00001 0.00000 0.00586 0.00511 1.84301 A43 1.84768 -0.00008 0.00000 0.00185 0.00107 1.84875 A44 1.84781 0.00000 0.00000 0.00479 0.00367 1.85148 A45 1.87277 0.00002 0.00000 0.00253 0.00238 1.87515 A46 1.91750 0.00004 0.00000 -0.00396 -0.00380 1.91370 A47 1.91249 -0.00003 0.00000 -0.00379 -0.00388 1.90861 A48 1.91771 0.00002 0.00000 -0.00375 -0.00365 1.91406 A49 1.91232 -0.00003 0.00000 0.00760 0.00757 1.91989 A50 1.93015 -0.00002 0.00000 0.00141 0.00140 1.93156 D1 1.15060 0.00001 0.00000 0.02024 0.01959 1.17019 D2 -1.73960 0.00000 0.00000 0.02075 0.02004 -1.71957 D3 2.98703 -0.00001 0.00000 0.01796 0.01814 3.00518 D4 0.09683 -0.00002 0.00000 0.01847 0.01859 0.11542 D5 -0.58074 0.00001 0.00000 -0.03229 -0.03139 -0.61213 D6 2.81224 0.00000 0.00000 -0.03178 -0.03095 2.78129 D7 -1.00256 -0.00001 0.00000 0.07948 0.08008 -0.92248 D8 0.99637 0.00000 0.00000 0.07951 0.07934 1.07571 D9 3.03452 -0.00001 0.00000 0.07563 0.07550 3.11002 D10 -3.11659 0.00000 0.00000 0.07557 0.07596 -3.04063 D11 -1.11766 0.00001 0.00000 0.07560 0.07522 -1.04244 D12 0.92049 0.00000 0.00000 0.07171 0.07138 0.99187 D13 1.12210 0.00000 0.00000 0.06829 0.06823 1.19033 D14 3.12104 0.00001 0.00000 0.06833 0.06749 -3.09466 D15 -1.12400 -0.00001 0.00000 0.06444 0.06365 -1.06035 D16 0.53931 0.00001 0.00000 0.14517 0.14494 0.68424 D17 -1.57016 0.00001 0.00000 0.15258 0.15248 -1.41768 D18 2.71355 0.00001 0.00000 0.14808 0.14725 2.86079 D19 -1.22377 0.00001 0.00000 0.09443 0.09529 -1.12847 D20 2.94995 0.00001 0.00000 0.10185 0.10284 3.05278 D21 0.95047 0.00001 0.00000 0.09734 0.09760 1.04807 D22 -3.01605 0.00002 0.00000 0.09608 0.09639 -2.91966 D23 1.15766 0.00002 0.00000 0.10349 0.10393 1.26159 D24 -0.84182 0.00002 0.00000 0.09899 0.09870 -0.74312 D25 0.00505 -0.00001 0.00000 -0.02248 -0.02243 -0.01738 D26 -2.88943 -0.00001 0.00000 -0.02334 -0.02340 -2.91283 D27 2.89614 0.00001 0.00000 -0.02233 -0.02221 2.87394 D28 0.00166 0.00001 0.00000 -0.02318 -0.02318 -0.02152 D29 -1.15392 0.00000 0.00000 0.02230 0.02289 -1.13103 D30 -2.98736 -0.00001 0.00000 0.01907 0.01885 -2.96852 D31 0.58114 0.00001 0.00000 -0.03209 -0.03296 0.54818 D32 1.73957 0.00000 0.00000 0.02381 0.02451 1.76408 D33 -0.09388 -0.00001 0.00000 0.02058 0.02047 -0.07341 D34 -2.80855 0.00000 0.00000 -0.03058 -0.03134 -2.83989 D35 0.99033 0.00000 0.00000 0.07719 0.07643 1.06676 D36 -1.00718 -0.00002 0.00000 0.06887 0.06893 -0.93825 D37 -3.04527 -0.00001 0.00000 0.07222 0.07256 -2.97271 D38 3.10477 0.00001 0.00000 0.07615 0.07563 -3.10278 D39 1.10725 -0.00001 0.00000 0.06783 0.06814 1.17539 D40 -0.93083 -0.00001 0.00000 0.07117 0.07177 -0.85906 D41 -1.13206 0.00000 0.00000 0.06668 0.06670 -1.06536 D42 -3.12958 -0.00002 0.00000 0.05836 0.05920 -3.07037 D43 1.11553 -0.00001 0.00000 0.06170 0.06283 1.17835 D44 1.54594 0.00001 0.00000 0.15133 0.15133 1.69727 D45 -0.56163 0.00001 0.00000 0.14517 0.14510 -0.41653 D46 -2.73738 0.00001 0.00000 0.14618 0.14690 -2.59048 D47 -2.97236 0.00000 0.00000 0.10390 0.10291 -2.86945 D48 1.20326 0.00000 0.00000 0.09774 0.09669 1.29994 D49 -0.97249 0.00000 0.00000 0.09875 0.09849 -0.87401 D50 -1.18112 0.00002 0.00000 0.10068 0.10027 -1.08084 D51 2.99450 0.00002 0.00000 0.09452 0.09404 3.08854 D52 0.81875 0.00002 0.00000 0.09553 0.09584 0.91459 D53 0.00712 -0.00001 0.00000 -0.09086 -0.09064 -0.08351 D54 -1.91421 0.00002 0.00000 -0.08508 -0.08523 -1.99944 D55 1.78034 -0.00003 0.00000 -0.02993 -0.03068 1.74966 D56 1.92285 -0.00002 0.00000 -0.06657 -0.06613 1.85672 D57 0.00151 0.00001 0.00000 -0.06080 -0.06072 -0.05921 D58 -2.58713 -0.00004 0.00000 -0.00565 -0.00617 -2.59329 D59 -1.76485 -0.00004 0.00000 -0.01907 -0.01805 -1.78291 D60 2.59700 -0.00001 0.00000 -0.01329 -0.01264 2.58435 D61 0.00836 -0.00006 0.00000 0.04186 0.04191 0.05027 D62 2.15549 0.00002 0.00000 0.01821 0.01686 2.17235 D63 0.18373 0.00000 0.00000 0.02960 0.02988 0.21361 D64 -2.47828 0.00003 0.00000 -0.01606 -0.01551 -2.49378 D65 -2.16173 -0.00002 0.00000 0.04669 0.04816 -2.11357 D66 -0.18608 -0.00004 0.00000 0.06556 0.06527 -0.12081 D67 2.46940 0.00001 0.00000 0.01574 0.01560 2.48500 D68 0.01532 0.00000 0.00000 -0.18680 -0.18660 -0.17128 D69 2.11408 -0.00001 0.00000 -0.19985 -0.20000 1.91408 D70 -2.15077 -0.00001 0.00000 -0.19448 -0.19382 -2.34459 D71 -2.08045 -0.00001 0.00000 -0.19827 -0.19796 -2.27841 D72 0.01831 -0.00002 0.00000 -0.21132 -0.21136 -0.19304 D73 2.03665 -0.00002 0.00000 -0.20595 -0.20518 1.83147 D74 2.18398 -0.00001 0.00000 -0.19232 -0.19281 1.99117 D75 -2.00044 -0.00002 0.00000 -0.20537 -0.20621 -2.20665 D76 0.01789 -0.00002 0.00000 -0.20001 -0.20003 -0.18213 D77 -0.29728 -0.00003 0.00000 0.01083 0.01067 -0.28662 D78 1.78697 0.00004 0.00000 0.00559 0.00555 1.79252 D79 -2.37228 0.00001 0.00000 0.00237 0.00239 -2.36989 D80 0.29823 0.00005 0.00000 -0.04730 -0.04703 0.25120 D81 -1.78588 -0.00003 0.00000 -0.04193 -0.04182 -1.82770 D82 2.37334 0.00001 0.00000 -0.04618 -0.04609 2.32725 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.332550 0.001800 NO RMS Displacement 0.074038 0.001200 NO Predicted change in Energy=-2.556203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052496 -1.351069 0.349006 2 6 0 -0.753541 -0.687872 1.528082 3 6 0 -0.825074 0.722594 1.534413 4 6 0 -1.166902 1.378600 0.368969 5 6 0 0.741144 0.725041 -0.848879 6 6 0 0.692632 -0.656316 -0.899583 7 1 0 -1.066167 2.461798 0.321030 8 1 0 -0.879062 -2.424306 0.288477 9 6 0 -2.098518 0.757189 -0.649018 10 1 0 -3.111476 1.149002 -0.481556 11 6 0 -2.128839 -0.797311 -0.562966 12 1 0 -1.827594 1.093191 -1.659693 13 1 0 -3.100338 -1.118914 -0.163654 14 1 0 -2.056982 -1.246603 -1.561816 15 1 0 -0.253676 -1.207894 2.341085 16 1 0 -0.396693 1.280311 2.363779 17 8 0 1.801210 1.115504 -0.043116 18 8 0 1.778767 -1.171438 -0.181667 19 1 0 0.414476 1.431882 -1.597904 20 1 0 0.351615 -1.256354 -1.733022 21 6 0 2.581225 -0.056001 0.171091 22 1 0 3.478905 -0.026526 -0.470311 23 1 0 2.862566 -0.116288 1.226539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385433 0.000000 3 C 2.399372 1.412293 0.000000 4 C 2.732138 2.405144 1.380381 0.000000 5 C 2.993710 3.143302 2.851863 2.356042 0.000000 6 C 2.255466 2.825946 3.182634 3.034465 1.383137 7 H 3.812994 3.387497 2.134305 1.088928 2.766113 8 H 1.088844 2.137189 3.385004 3.814633 3.719816 9 C 2.556358 2.938865 2.527890 1.513393 2.846868 10 H 3.343589 3.601751 3.077920 2.134825 3.893244 11 C 1.515537 2.505175 2.899812 2.555076 3.261303 12 H 3.257308 3.806269 3.368190 2.152543 2.718707 13 H 2.123764 2.924931 3.383994 3.203037 4.315864 14 H 2.161283 3.399795 3.870655 3.378145 3.496450 15 H 2.151044 1.086859 2.168871 3.378339 3.860281 16 H 3.378394 2.167828 1.087385 2.140595 3.453139 17 O 3.792279 3.499655 3.088745 3.008109 1.387608 18 O 2.886162 3.093487 3.648599 3.934827 2.262402 19 H 3.699632 3.953405 3.442526 2.524319 1.080451 20 H 2.513034 3.489891 3.997120 3.696924 2.204397 21 C 3.861707 3.655319 3.750698 4.018171 2.244162 22 H 4.791585 4.727003 4.806698 4.925677 2.864176 23 H 4.197911 3.673400 3.794364 4.382548 3.084741 6 7 8 9 10 6 C 0.000000 7 H 3.782314 0.000000 8 H 2.647168 4.889794 0.000000 9 C 3.138678 2.216401 3.533820 0.000000 10 H 4.231449 2.559467 4.283124 1.098929 0.000000 11 C 2.844976 3.540129 2.221263 1.557176 2.181820 12 H 3.160709 2.525098 4.131327 1.098982 1.743410 13 H 3.891299 4.146598 2.615824 2.181510 2.290115 14 H 2.889181 4.275402 2.489592 2.202296 2.831579 15 H 3.420770 4.267014 2.466569 4.025632 4.657176 16 H 3.947997 2.452943 4.273610 3.499544 3.934872 17 O 2.258722 3.188567 4.452423 3.962750 4.932326 18 O 1.400158 4.641848 2.975697 4.355613 5.421149 19 H 2.219367 2.633503 4.483510 2.769609 3.709258 20 H 1.082109 4.478157 2.639155 3.351503 4.398285 21 C 2.252444 4.434553 4.194787 4.820151 5.855325 22 H 2.888638 5.241723 5.031599 5.635051 6.694410 23 H 3.085553 4.785542 4.495185 5.375224 6.340956 11 12 13 14 15 11 C 0.000000 12 H 2.206254 0.000000 13 H 1.098494 2.958280 0.000000 14 H 1.097601 2.353048 1.749215 0.000000 15 H 3.481138 4.876314 3.792772 4.299540 0.000000 16 H 3.985307 4.274437 4.410657 4.955012 2.492416 17 O 4.401635 3.972661 5.388165 4.771964 3.912180 18 O 3.943950 4.507654 4.879421 4.077185 3.239819 19 H 3.536785 2.268349 4.573571 3.644679 4.788578 20 H 2.780720 3.205416 3.794441 2.414694 4.119110 21 C 4.824218 4.910203 5.789818 5.092491 3.751319 22 H 5.661227 5.552237 6.676361 5.772869 4.819931 23 H 5.346049 5.638331 6.204363 5.766670 3.484936 16 17 18 19 20 16 H 0.000000 17 O 3.263600 0.000000 18 O 4.150060 2.291245 0.000000 19 H 4.046715 2.107247 3.262559 0.000000 20 H 4.876311 3.253124 2.109663 2.692363 0.000000 21 C 3.932126 1.423634 1.418652 3.168271 3.168226 22 H 4.975958 2.073980 2.069929 3.576192 3.589827 23 H 3.723785 2.062963 2.066640 4.045671 4.045198 21 22 23 21 C 0.000000 22 H 1.103673 0.000000 23 H 1.093965 1.807548 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025820 1.347429 0.360281 2 6 0 0.778809 0.607953 1.505525 3 6 0 0.875799 -0.798581 1.422884 4 6 0 1.189770 -1.375577 0.208822 5 6 0 -0.769741 -0.687425 -0.903694 6 6 0 -0.747752 0.695152 -0.871023 7 1 0 1.106915 -2.455653 0.097760 8 1 0 0.831221 2.418684 0.371469 9 6 0 2.075171 -0.674961 -0.798929 10 1 0 3.100072 -1.055926 -0.688980 11 6 0 2.080498 0.871729 -0.618605 12 1 0 1.776328 -0.954250 -1.818954 13 1 0 3.059008 1.187798 -0.232202 14 1 0 1.966893 1.379380 -1.585100 15 1 0 0.297448 1.067511 2.364804 16 1 0 0.485751 -1.414121 2.229965 17 8 0 -1.794809 -1.147231 -0.089281 18 8 0 -1.818078 1.143895 -0.087776 19 1 0 -0.455940 -1.340766 -1.704973 20 1 0 -0.445900 1.351430 -1.676718 21 6 0 -2.588027 -0.006719 0.221802 22 1 0 -3.506190 -0.015069 -0.390573 23 1 0 -2.834588 -0.016328 1.287575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519101 0.9952229 0.9248135 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6469604644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.028606 -0.001558 -0.008465 Ang= -3.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490311066 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000375606 -0.000259343 0.001240244 2 6 0.000196157 0.000087364 -0.001147572 3 6 0.000364752 -0.000555483 0.000751343 4 6 0.000248915 0.000539299 -0.000608151 5 6 -0.000707021 0.000022682 0.000376720 6 6 0.002937576 -0.000217846 -0.000226824 7 1 -0.000034961 0.000063110 0.000257987 8 1 0.000080483 0.000013822 0.000081075 9 6 -0.000622156 -0.000458993 -0.000142832 10 1 -0.000025892 -0.000304803 0.000245122 11 6 0.000442489 0.000731979 -0.000352843 12 1 -0.000122857 -0.000053401 -0.000179590 13 1 -0.000185727 0.000135155 -0.000029827 14 1 0.000206694 0.000242650 -0.000109337 15 1 0.000014924 -0.000006730 0.000060943 16 1 0.000033471 -0.000070993 -0.000052981 17 8 -0.000167775 -0.000477893 0.000158519 18 8 -0.002584457 0.000325434 0.000298223 19 1 0.000036310 -0.000122643 -0.000072366 20 1 -0.000195040 -0.000156506 0.000278626 21 6 -0.000073061 0.000503853 -0.000993936 22 1 0.000646486 0.000171100 0.000287648 23 1 -0.000113703 -0.000151814 -0.000120190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937576 RMS 0.000605498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870786 RMS 0.000256069 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00071 0.00332 0.00359 0.00508 Eigenvalues --- 0.01346 0.01443 0.01500 0.01601 0.02301 Eigenvalues --- 0.02388 0.02531 0.02835 0.03216 0.03526 Eigenvalues --- 0.03613 0.04078 0.04362 0.04651 0.05184 Eigenvalues --- 0.05186 0.05470 0.07193 0.07202 0.07503 Eigenvalues --- 0.07548 0.07946 0.08523 0.09179 0.09465 Eigenvalues --- 0.09563 0.10125 0.10657 0.10975 0.11799 Eigenvalues --- 0.11866 0.12641 0.14550 0.18526 0.18970 Eigenvalues --- 0.23213 0.25496 0.25820 0.25856 0.28622 Eigenvalues --- 0.29289 0.29884 0.30407 0.31506 0.31907 Eigenvalues --- 0.31982 0.32746 0.33966 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37349 0.38792 0.39100 Eigenvalues --- 0.41553 0.41590 0.43830 Eigenvectors required to have negative eigenvalues: R2 R9 D60 D58 D67 1 0.56654 0.55667 0.17539 -0.17374 0.15847 D64 R12 D31 D5 D59 1 -0.15331 -0.12390 -0.11797 0.11715 0.11379 RFO step: Lambda0=2.026076968D-06 Lambda=-4.15714268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04382951 RMS(Int)= 0.00107835 Iteration 2 RMS(Cart)= 0.00133604 RMS(Int)= 0.00033511 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00033511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61809 -0.00078 0.00000 -0.00432 -0.00419 2.61389 R2 4.26221 0.00001 0.00000 0.06368 0.06365 4.32587 R3 2.05762 -0.00001 0.00000 0.00003 0.00003 2.05764 R4 2.86395 0.00033 0.00000 -0.00100 -0.00107 2.86288 R5 2.66885 -0.00032 0.00000 -0.00227 -0.00190 2.66695 R6 2.05387 0.00006 0.00000 0.00038 0.00038 2.05424 R7 2.60854 0.00062 0.00000 0.00401 0.00423 2.61277 R8 2.05486 -0.00006 0.00000 -0.00049 -0.00049 2.05437 R9 4.45227 -0.00012 0.00000 -0.07985 -0.07989 4.37238 R10 2.05777 0.00005 0.00000 0.00010 0.00010 2.05787 R11 2.85990 0.00044 0.00000 0.00263 0.00251 2.86241 R12 2.61375 -0.00014 0.00000 0.00121 0.00092 2.61467 R13 2.62220 -0.00034 0.00000 0.00771 0.00769 2.62989 R14 2.04176 -0.00004 0.00000 0.00136 0.00136 2.04312 R15 2.64592 -0.00187 0.00000 -0.01219 -0.01227 2.63364 R16 2.04489 -0.00007 0.00000 -0.00109 -0.00109 2.04379 R17 2.07667 -0.00005 0.00000 -0.00044 -0.00044 2.07623 R18 2.94264 -0.00066 0.00000 0.00004 -0.00020 2.94243 R19 2.07678 0.00012 0.00000 -0.00062 -0.00062 2.07615 R20 2.07585 0.00011 0.00000 0.00054 0.00054 2.07639 R21 2.07417 0.00001 0.00000 0.00082 0.00082 2.07499 R22 2.69028 -0.00036 0.00000 -0.00585 -0.00568 2.68460 R23 2.68086 0.00034 0.00000 0.00350 0.00360 2.68447 R24 2.08564 0.00036 0.00000 0.00154 0.00154 2.08718 R25 2.06729 -0.00014 0.00000 -0.00065 -0.00065 2.06664 A1 1.72816 -0.00015 0.00000 -0.02246 -0.02232 1.70584 A2 2.07690 -0.00009 0.00000 0.00014 0.00022 2.07712 A3 2.08342 0.00002 0.00000 0.01597 0.01509 2.09851 A4 1.72096 -0.00003 0.00000 0.00934 0.00946 1.73042 A5 1.67482 0.00002 0.00000 -0.01974 -0.01972 1.65511 A6 2.02620 0.00014 0.00000 -0.00073 -0.00057 2.02563 A7 2.06117 0.00028 0.00000 0.00644 0.00606 2.06723 A8 2.10229 -0.00012 0.00000 -0.00397 -0.00379 2.09849 A9 2.09184 -0.00013 0.00000 -0.00165 -0.00145 2.09039 A10 2.07531 -0.00015 0.00000 -0.00422 -0.00451 2.07080 A11 2.08944 0.00004 0.00000 0.00058 0.00072 2.09016 A12 2.09181 0.00012 0.00000 0.00303 0.00316 2.09498 A13 1.67503 -0.00030 0.00000 0.01616 0.01631 1.69134 A14 2.07944 -0.00002 0.00000 -0.00261 -0.00259 2.07686 A15 2.12377 -0.00008 0.00000 -0.01062 -0.01148 2.11229 A16 1.75002 0.00015 0.00000 -0.00776 -0.00760 1.74242 A17 1.60774 0.00016 0.00000 0.02479 0.02465 1.63238 A18 2.02170 0.00011 0.00000 0.00093 0.00110 2.02280 A19 1.84168 0.00013 0.00000 0.02170 0.02096 1.86264 A20 1.81365 -0.00023 0.00000 -0.01866 -0.01819 1.79546 A21 1.50276 0.00009 0.00000 0.03100 0.03150 1.53425 A22 1.90616 -0.00013 0.00000 -0.00460 -0.00470 1.90146 A23 2.23616 0.00000 0.00000 -0.01043 -0.01114 2.22502 A24 2.03694 0.00013 0.00000 -0.00359 -0.00364 2.03330 A25 1.89070 -0.00012 0.00000 -0.01633 -0.01703 1.87367 A26 1.77525 -0.00056 0.00000 0.00198 0.00253 1.77778 A27 1.58253 0.00002 0.00000 -0.02734 -0.02695 1.55558 A28 1.89803 0.00035 0.00000 0.00415 0.00378 1.90181 A29 2.20568 0.00003 0.00000 0.01267 0.01221 2.21789 A30 2.02124 -0.00004 0.00000 0.00934 0.00909 2.03034 A31 1.89497 0.00018 0.00000 -0.00570 -0.00518 1.88979 A32 1.96570 -0.00016 0.00000 0.00459 0.00291 1.96860 A33 1.91910 0.00009 0.00000 0.00108 0.00161 1.92072 A34 1.90663 -0.00011 0.00000 -0.00178 -0.00121 1.90543 A35 1.83213 0.00004 0.00000 0.00500 0.00474 1.83687 A36 1.93996 -0.00003 0.00000 -0.00331 -0.00288 1.93708 A37 1.96512 0.00028 0.00000 0.00577 0.00411 1.96923 A38 1.87799 -0.00005 0.00000 0.00380 0.00427 1.88226 A39 1.93002 0.00005 0.00000 -0.00465 -0.00408 1.92594 A40 1.90665 -0.00024 0.00000 -0.00279 -0.00226 1.90439 A41 1.93593 -0.00018 0.00000 -0.00028 0.00016 1.93609 A42 1.84301 0.00013 0.00000 -0.00225 -0.00250 1.84050 A43 1.84875 -0.00014 0.00000 0.00023 -0.00010 1.84865 A44 1.85148 0.00002 0.00000 -0.00271 -0.00321 1.84827 A45 1.87515 -0.00020 0.00000 -0.00209 -0.00223 1.87292 A46 1.91370 0.00031 0.00000 0.00384 0.00390 1.91760 A47 1.90861 -0.00010 0.00000 0.00321 0.00320 1.91180 A48 1.91406 0.00053 0.00000 0.00428 0.00431 1.91837 A49 1.91989 -0.00028 0.00000 -0.00716 -0.00713 1.91276 A50 1.93156 -0.00026 0.00000 -0.00203 -0.00203 1.92953 D1 1.17019 0.00016 0.00000 -0.01036 -0.01058 1.15961 D2 -1.71957 0.00007 0.00000 -0.01377 -0.01401 -1.73358 D3 3.00518 0.00001 0.00000 -0.01310 -0.01302 2.99216 D4 0.11542 -0.00008 0.00000 -0.01651 -0.01646 0.09896 D5 -0.61213 0.00022 0.00000 0.02214 0.02244 -0.58969 D6 2.78129 0.00013 0.00000 0.01872 0.01901 2.80030 D7 -0.92248 -0.00018 0.00000 -0.04976 -0.04940 -0.97188 D8 1.07571 -0.00009 0.00000 -0.05040 -0.05045 1.02526 D9 3.11002 -0.00019 0.00000 -0.04706 -0.04712 3.06290 D10 -3.04063 -0.00004 0.00000 -0.04636 -0.04608 -3.08671 D11 -1.04244 0.00005 0.00000 -0.04699 -0.04713 -1.08957 D12 0.99187 -0.00005 0.00000 -0.04365 -0.04380 0.94807 D13 1.19033 -0.00019 0.00000 -0.04300 -0.04283 1.14751 D14 -3.09466 -0.00010 0.00000 -0.04364 -0.04388 -3.13854 D15 -1.06035 -0.00019 0.00000 -0.04030 -0.04055 -1.10090 D16 0.68424 -0.00023 0.00000 -0.08640 -0.08645 0.59779 D17 -1.41768 -0.00007 0.00000 -0.08900 -0.08906 -1.50674 D18 2.86079 -0.00022 0.00000 -0.08603 -0.08632 2.77447 D19 -1.12847 -0.00007 0.00000 -0.05202 -0.05166 -1.18013 D20 3.05278 0.00010 0.00000 -0.05463 -0.05426 2.99852 D21 1.04807 -0.00006 0.00000 -0.05165 -0.05153 0.99655 D22 -2.91966 -0.00008 0.00000 -0.05209 -0.05195 -2.97161 D23 1.26159 0.00008 0.00000 -0.05470 -0.05455 1.20705 D24 -0.74312 -0.00007 0.00000 -0.05172 -0.05182 -0.79493 D25 -0.01738 0.00002 0.00000 0.00775 0.00777 -0.00961 D26 -2.91283 -0.00004 0.00000 0.01015 0.01013 -2.90270 D27 2.87394 0.00012 0.00000 0.01079 0.01083 2.88477 D28 -0.02152 0.00006 0.00000 0.01318 0.01319 -0.00832 D29 -1.13103 -0.00008 0.00000 -0.01401 -0.01379 -1.14482 D30 -2.96852 -0.00007 0.00000 -0.01402 -0.01406 -2.98258 D31 0.54818 -0.00010 0.00000 0.02382 0.02352 0.57170 D32 1.76408 -0.00003 0.00000 -0.01676 -0.01651 1.74757 D33 -0.07341 -0.00002 0.00000 -0.01678 -0.01679 -0.09020 D34 -2.83989 -0.00005 0.00000 0.02107 0.02079 -2.81910 D35 1.06676 -0.00010 0.00000 -0.04572 -0.04614 1.02062 D36 -0.93825 0.00009 0.00000 -0.04146 -0.04141 -0.97966 D37 -2.97271 -0.00005 0.00000 -0.04440 -0.04411 -3.01682 D38 -3.10278 -0.00018 0.00000 -0.04580 -0.04616 3.13424 D39 1.17539 0.00001 0.00000 -0.04154 -0.04143 1.13396 D40 -0.85906 -0.00013 0.00000 -0.04448 -0.04414 -0.90320 D41 -1.06536 -0.00001 0.00000 -0.04039 -0.04062 -1.10599 D42 -3.07037 0.00018 0.00000 -0.03613 -0.03590 -3.10627 D43 1.17835 0.00004 0.00000 -0.03906 -0.03860 1.13975 D44 1.69727 -0.00008 0.00000 -0.08958 -0.08956 1.60771 D45 -0.41653 0.00004 0.00000 -0.08636 -0.08633 -0.50286 D46 -2.59048 0.00012 0.00000 -0.08620 -0.08592 -2.67640 D47 -2.86945 -0.00034 0.00000 -0.05624 -0.05660 -2.92604 D48 1.29994 -0.00022 0.00000 -0.05302 -0.05337 1.24657 D49 -0.87401 -0.00014 0.00000 -0.05285 -0.05296 -0.92697 D50 -1.08084 -0.00008 0.00000 -0.05230 -0.05244 -1.13329 D51 3.08854 0.00004 0.00000 -0.04908 -0.04922 3.03933 D52 0.91459 0.00012 0.00000 -0.04891 -0.04880 0.86579 D53 -0.08351 0.00003 0.00000 0.05494 0.05504 -0.02847 D54 -1.99944 0.00057 0.00000 0.05851 0.05852 -1.94093 D55 1.74966 -0.00003 0.00000 0.01085 0.01053 1.76019 D56 1.85672 -0.00023 0.00000 0.04204 0.04218 1.89890 D57 -0.05921 0.00031 0.00000 0.04561 0.04565 -0.01356 D58 -2.59329 -0.00029 0.00000 -0.00205 -0.00233 -2.59563 D59 -1.78291 -0.00021 0.00000 -0.00017 0.00030 -1.78261 D60 2.58435 0.00034 0.00000 0.00340 0.00377 2.58812 D61 0.05027 -0.00026 0.00000 -0.04426 -0.04422 0.00605 D62 2.17235 -0.00004 0.00000 -0.00727 -0.00775 2.16460 D63 0.21361 -0.00002 0.00000 -0.02111 -0.02096 0.19265 D64 -2.49378 -0.00002 0.00000 0.01785 0.01812 -2.47566 D65 -2.11357 -0.00020 0.00000 -0.03445 -0.03390 -2.14747 D66 -0.12081 -0.00046 0.00000 -0.05028 -0.05042 -0.17123 D67 2.48500 0.00008 0.00000 -0.00672 -0.00676 2.47824 D68 -0.17128 0.00020 0.00000 0.10954 0.10958 -0.06170 D69 1.91408 0.00015 0.00000 0.11610 0.11605 2.03013 D70 -2.34459 0.00006 0.00000 0.11154 0.11176 -2.23283 D71 -2.27841 0.00015 0.00000 0.11498 0.11508 -2.16333 D72 -0.19304 0.00010 0.00000 0.12154 0.12154 -0.07150 D73 1.83147 0.00001 0.00000 0.11699 0.11725 1.94872 D74 1.99117 0.00018 0.00000 0.11185 0.11168 2.10285 D75 -2.20665 0.00013 0.00000 0.11842 0.11814 -2.08851 D76 -0.18213 0.00004 0.00000 0.11386 0.11386 -0.06828 D77 -0.28662 -0.00021 0.00000 -0.01043 -0.01043 -0.29705 D78 1.79252 0.00049 0.00000 -0.00438 -0.00439 1.78813 D79 -2.36989 0.00030 0.00000 -0.00243 -0.00238 -2.37227 D80 0.25120 0.00044 0.00000 0.03750 0.03758 0.28878 D81 -1.82770 -0.00011 0.00000 0.03173 0.03179 -1.79592 D82 2.32725 0.00004 0.00000 0.03611 0.03614 2.36339 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.192072 0.001800 NO RMS Displacement 0.043734 0.001200 NO Predicted change in Energy=-2.638161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089456 -1.362985 0.355638 2 6 0 -0.772035 -0.700433 1.527623 3 6 0 -0.796942 0.710632 1.529992 4 6 0 -1.125666 1.369769 0.359900 5 6 0 0.722693 0.704784 -0.862749 6 6 0 0.710289 -0.678646 -0.882428 7 1 0 -1.002372 2.450611 0.310376 8 1 0 -0.938225 -2.439866 0.300239 9 6 0 -2.108924 0.770285 -0.624076 10 1 0 -3.112488 1.144949 -0.379915 11 6 0 -2.122185 -0.786376 -0.591002 12 1 0 -1.900927 1.140572 -1.637319 13 1 0 -3.111737 -1.130797 -0.260132 14 1 0 -1.989956 -1.201261 -1.599006 15 1 0 -0.292737 -1.233184 2.345024 16 1 0 -0.343426 1.256907 2.353248 17 8 0 1.786458 1.135957 -0.075817 18 8 0 1.777827 -1.152044 -0.121801 19 1 0 0.397715 1.376857 -1.644824 20 1 0 0.376477 -1.316280 -1.689707 21 6 0 2.578562 -0.016575 0.174044 22 1 0 3.471628 -0.006401 -0.475743 23 1 0 2.870609 -0.038254 1.227725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383213 0.000000 3 C 2.400950 1.411287 0.000000 4 C 2.732997 2.402991 1.382620 0.000000 5 C 3.007328 3.150036 2.834526 2.313764 0.000000 6 C 2.289151 2.829506 3.165693 3.018296 1.383626 7 H 3.814859 3.385827 2.134758 1.088978 2.720291 8 H 1.088858 2.135349 3.384950 3.814709 3.741659 9 C 2.559296 2.929179 2.522868 1.514722 2.842412 10 H 3.305062 3.538623 3.032842 2.131978 3.890436 11 C 1.514970 2.513734 2.914776 2.558558 3.223466 12 H 3.301237 3.831521 3.381641 2.154633 2.770064 13 H 2.126666 2.975817 3.457410 3.252959 4.293642 14 H 2.158167 3.392634 3.856066 3.345818 3.396108 15 H 2.146921 1.087059 2.167238 3.377848 3.882864 16 H 3.377994 2.167151 1.087126 2.144312 3.432795 17 O 3.834286 3.534011 3.071397 2.953808 1.391677 18 O 2.914405 3.070236 3.581539 3.875803 2.260558 19 H 3.704087 3.968358 3.456952 2.517868 1.081172 20 H 2.516858 3.471247 3.981425 3.697591 2.210978 21 C 3.911541 3.677817 3.709643 3.959520 2.244893 22 H 4.830632 4.743821 4.770514 4.871063 2.865694 23 H 4.265860 3.714469 3.755413 4.325028 3.087998 6 7 8 9 10 6 C 0.000000 7 H 3.761414 0.000000 8 H 2.686670 4.890908 0.000000 9 C 3.180268 2.218366 3.539769 0.000000 10 H 4.265166 2.575625 4.247461 1.098694 0.000000 11 C 2.849463 3.541828 2.220383 1.557069 2.180659 12 H 3.270759 2.513387 4.183356 1.098652 1.746128 13 H 3.898664 4.195400 2.598429 2.179955 2.278896 14 H 2.842170 4.237597 2.499482 2.202643 2.872448 15 H 3.424912 4.267754 2.460464 4.015966 4.586045 16 H 3.914879 2.456108 4.270217 3.495460 3.892354 17 O 2.258659 3.107255 4.511299 3.950734 4.908383 18 O 1.393663 4.571149 3.035382 4.365142 5.409065 19 H 2.214507 2.633628 4.487246 2.773642 3.738355 20 H 1.081529 4.482301 2.636431 3.415632 4.466103 21 C 2.246088 4.350710 4.272710 4.819612 5.834729 22 H 2.870940 5.164452 5.096146 5.636293 6.684712 23 H 3.087043 4.694248 4.597302 5.373886 6.307292 11 12 13 14 15 11 C 0.000000 12 H 2.203829 0.000000 13 H 1.098779 2.919216 0.000000 14 H 1.098037 2.343838 1.748125 0.000000 15 H 3.488090 4.907143 3.839803 4.293826 0.000000 16 H 4.000949 4.285320 4.493821 4.936999 2.490621 17 O 4.386144 4.004387 5.400413 4.695102 3.974463 18 O 3.945118 4.591962 4.891567 4.047313 3.221653 19 H 3.484251 2.310766 4.530116 3.514223 4.817461 20 H 2.780515 3.350438 3.774352 2.370962 4.090697 21 C 4.824407 4.968485 5.814594 5.041680 3.799691 22 H 5.649105 5.615083 6.682174 5.702482 4.861293 23 H 5.366139 5.689083 6.260658 5.741784 3.561316 16 17 18 19 20 16 H 0.000000 17 O 3.232861 0.000000 18 O 4.053224 2.288479 0.000000 19 H 4.067955 2.109128 3.258780 0.000000 20 H 4.846135 3.256708 2.109285 2.693594 0.000000 21 C 3.861178 1.420630 1.420560 3.163230 3.164170 22 H 4.914649 2.074782 2.075267 3.567786 3.573436 23 H 3.643386 2.062372 2.062988 4.045898 4.045423 21 22 23 21 C 0.000000 22 H 1.104488 0.000000 23 H 1.093621 1.806666 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078782 1.362150 0.308326 2 6 0 0.798741 0.678379 1.477648 3 6 0 0.830168 -0.732382 1.455360 4 6 0 1.127617 -1.370070 0.265185 5 6 0 -0.758666 -0.694001 -0.891695 6 6 0 -0.753178 0.689610 -0.888262 7 1 0 1.007882 -2.450538 0.200947 8 1 0 0.921068 2.439029 0.275624 9 6 0 2.078981 -0.749143 -0.736682 10 1 0 3.090950 -1.122765 -0.528223 11 6 0 2.086072 0.806789 -0.677613 12 1 0 1.843198 -1.103387 -1.749577 13 1 0 3.083272 1.150611 -0.369891 14 1 0 1.922580 1.237893 -1.674160 15 1 0 0.341069 1.194868 2.317571 16 1 0 0.403380 -1.294720 2.282083 17 8 0 -1.797024 -1.143738 -0.081561 18 8 0 -1.800218 1.144727 -0.088967 19 1 0 -0.453577 -1.351168 -1.694183 20 1 0 -0.445994 1.342416 -1.693984 21 6 0 -2.586768 0.000396 0.210758 22 1 0 -3.498363 -0.003378 -0.412840 23 1 0 -2.848034 0.002869 1.272710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532131 0.9986492 0.9271893 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0939248991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.020065 0.001449 0.006105 Ang= 2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558265 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000061596 0.000057183 0.000053442 2 6 0.000032188 -0.000117138 -0.000020506 3 6 -0.000082497 0.000159879 -0.000048709 4 6 0.000060003 -0.000140221 0.000026189 5 6 0.000109891 -0.000223628 -0.000019165 6 6 -0.000052965 0.000204948 -0.000082520 7 1 0.000027947 -0.000010118 -0.000015142 8 1 -0.000058472 -0.000004943 -0.000003084 9 6 0.000106442 0.000196937 -0.000014567 10 1 0.000031830 0.000026532 0.000063762 11 6 -0.000029473 -0.000126033 0.000119810 12 1 -0.000099227 0.000072125 0.000020626 13 1 0.000009712 -0.000108296 -0.000125484 14 1 0.000096876 0.000004232 0.000023303 15 1 -0.000004468 -0.000008509 -0.000003369 16 1 0.000031277 -0.000002105 -0.000017107 17 8 -0.000252137 0.000213717 0.000075637 18 8 0.000161806 0.000125914 0.000100866 19 1 0.000006419 -0.000072404 -0.000058423 20 1 0.000001240 0.000006688 -0.000017157 21 6 -0.000015630 -0.000244463 -0.000067419 22 1 -0.000019710 -0.000038162 -0.000013478 23 1 0.000000545 0.000027864 0.000022495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252137 RMS 0.000092320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189685 RMS 0.000044537 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00071 0.00343 0.00362 0.00501 Eigenvalues --- 0.01346 0.01444 0.01500 0.01602 0.02302 Eigenvalues --- 0.02392 0.02531 0.02836 0.03216 0.03531 Eigenvalues --- 0.03619 0.04080 0.04363 0.04655 0.05188 Eigenvalues --- 0.05191 0.05476 0.07200 0.07204 0.07504 Eigenvalues --- 0.07549 0.07948 0.08524 0.09198 0.09463 Eigenvalues --- 0.09566 0.10134 0.10658 0.10976 0.11803 Eigenvalues --- 0.11868 0.12644 0.14567 0.18593 0.18986 Eigenvalues --- 0.23175 0.25514 0.25815 0.25883 0.28659 Eigenvalues --- 0.29221 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31989 0.32746 0.33969 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37324 0.38792 0.39097 Eigenvalues --- 0.41572 0.41603 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56700 -0.55611 0.17515 -0.17427 -0.15797 D64 R12 D5 D31 D16 1 0.15466 0.12380 -0.11853 0.11669 0.11326 RFO step: Lambda0=7.063446314D-08 Lambda=-5.21632244D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02135604 RMS(Int)= 0.00026850 Iteration 2 RMS(Cart)= 0.00033643 RMS(Int)= 0.00007274 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00003 0.00000 -0.00070 -0.00068 2.61321 R2 4.32587 0.00003 0.00000 0.01615 0.01614 4.34201 R3 2.05764 0.00000 0.00000 0.00013 0.00013 2.05778 R4 2.86288 -0.00009 0.00000 -0.00067 -0.00067 2.86220 R5 2.66695 0.00010 0.00000 0.00050 0.00054 2.66749 R6 2.05424 0.00000 0.00000 0.00002 0.00002 2.05426 R7 2.61277 -0.00009 0.00000 -0.00011 -0.00008 2.61269 R8 2.05437 0.00000 0.00000 -0.00009 -0.00009 2.05428 R9 4.37238 -0.00004 0.00000 -0.01886 -0.01887 4.35351 R10 2.05787 -0.00001 0.00000 -0.00010 -0.00010 2.05777 R11 2.86241 -0.00011 0.00000 -0.00063 -0.00064 2.86177 R12 2.61467 -0.00019 0.00000 -0.00084 -0.00091 2.61377 R13 2.62989 -0.00008 0.00000 0.00154 0.00153 2.63142 R14 2.04312 0.00000 0.00000 0.00039 0.00039 2.04351 R15 2.63364 0.00008 0.00000 -0.00036 -0.00038 2.63326 R16 2.04379 0.00001 0.00000 -0.00012 -0.00012 2.04368 R17 2.07623 -0.00001 0.00000 0.00009 0.00009 2.07632 R18 2.94243 0.00018 0.00000 0.00166 0.00164 2.94407 R19 2.07615 -0.00001 0.00000 -0.00061 -0.00061 2.07554 R20 2.07639 -0.00001 0.00000 -0.00016 -0.00016 2.07623 R21 2.07499 -0.00001 0.00000 0.00045 0.00045 2.07544 R22 2.68460 0.00014 0.00000 0.00127 0.00131 2.68591 R23 2.68447 -0.00018 0.00000 -0.00141 -0.00138 2.68309 R24 2.08718 -0.00001 0.00000 0.00003 0.00003 2.08721 R25 2.06664 0.00002 0.00000 -0.00006 -0.00006 2.06659 A1 1.70584 -0.00002 0.00000 -0.00574 -0.00569 1.70016 A2 2.07712 0.00000 0.00000 -0.00019 -0.00017 2.07695 A3 2.09851 0.00003 0.00000 0.00684 0.00668 2.10519 A4 1.73042 0.00002 0.00000 0.00508 0.00511 1.73553 A5 1.65511 -0.00001 0.00000 -0.00934 -0.00939 1.64572 A6 2.02563 -0.00003 0.00000 -0.00229 -0.00221 2.02342 A7 2.06723 -0.00002 0.00000 0.00126 0.00117 2.06840 A8 2.09849 0.00000 0.00000 -0.00161 -0.00157 2.09692 A9 2.09039 0.00002 0.00000 -0.00001 0.00003 2.09042 A10 2.07080 -0.00001 0.00000 -0.00152 -0.00160 2.06920 A11 2.09016 0.00000 0.00000 -0.00008 -0.00003 2.09012 A12 2.09498 0.00000 0.00000 0.00138 0.00142 2.09640 A13 1.69134 0.00000 0.00000 0.00553 0.00557 1.69691 A14 2.07686 0.00000 0.00000 0.00017 0.00019 2.07705 A15 2.11229 0.00004 0.00000 -0.00481 -0.00498 2.10731 A16 1.74242 0.00000 0.00000 -0.00553 -0.00551 1.73691 A17 1.63238 0.00000 0.00000 0.01004 0.00999 1.64237 A18 2.02280 -0.00004 0.00000 0.00051 0.00060 2.02340 A19 1.86264 0.00003 0.00000 0.00465 0.00451 1.86715 A20 1.79546 -0.00012 0.00000 -0.01094 -0.01086 1.78461 A21 1.53425 0.00004 0.00000 0.01076 0.01085 1.54510 A22 1.90146 0.00007 0.00000 0.00075 0.00076 1.90223 A23 2.22502 -0.00005 0.00000 -0.00425 -0.00432 2.22070 A24 2.03330 -0.00001 0.00000 0.00016 0.00019 2.03349 A25 1.87367 0.00002 0.00000 -0.00382 -0.00397 1.86969 A26 1.77778 -0.00004 0.00000 0.00637 0.00646 1.78424 A27 1.55558 0.00002 0.00000 -0.00704 -0.00698 1.54860 A28 1.90181 0.00000 0.00000 -0.00069 -0.00068 1.90113 A29 2.21789 -0.00002 0.00000 0.00204 0.00200 2.21989 A30 2.03034 0.00002 0.00000 0.00183 0.00184 2.03218 A31 1.88979 -0.00002 0.00000 -0.00351 -0.00339 1.88640 A32 1.96860 -0.00001 0.00000 0.00077 0.00035 1.96896 A33 1.92072 -0.00002 0.00000 0.00153 0.00167 1.92239 A34 1.90543 0.00004 0.00000 0.00032 0.00046 1.90589 A35 1.83687 -0.00002 0.00000 0.00084 0.00078 1.83765 A36 1.93708 0.00003 0.00000 -0.00007 0.00004 1.93712 A37 1.96923 -0.00003 0.00000 0.00027 -0.00015 1.96908 A38 1.88226 -0.00001 0.00000 0.00326 0.00338 1.88564 A39 1.92594 -0.00002 0.00000 -0.00343 -0.00329 1.92265 A40 1.90439 0.00007 0.00000 0.00186 0.00199 1.90638 A41 1.93609 0.00002 0.00000 0.00026 0.00037 1.93645 A42 1.84050 -0.00003 0.00000 -0.00221 -0.00227 1.83823 A43 1.84865 -0.00008 0.00000 -0.00212 -0.00217 1.84648 A44 1.84827 -0.00001 0.00000 -0.00064 -0.00071 1.84756 A45 1.87292 0.00001 0.00000 -0.00024 -0.00025 1.87267 A46 1.91760 0.00002 0.00000 0.00023 0.00024 1.91784 A47 1.91180 -0.00003 0.00000 -0.00052 -0.00053 1.91127 A48 1.91837 -0.00004 0.00000 -0.00065 -0.00064 1.91773 A49 1.91276 0.00001 0.00000 0.00036 0.00035 1.91311 A50 1.92953 0.00001 0.00000 0.00079 0.00079 1.93032 D1 1.15961 -0.00002 0.00000 -0.00626 -0.00631 1.15331 D2 -1.73358 -0.00001 0.00000 -0.00464 -0.00469 -1.73827 D3 2.99216 -0.00001 0.00000 -0.00382 -0.00380 2.98835 D4 0.09896 0.00000 0.00000 -0.00220 -0.00219 0.09677 D5 -0.58969 -0.00001 0.00000 0.00666 0.00674 -0.58294 D6 2.80030 0.00000 0.00000 0.00829 0.00836 2.80866 D7 -0.97188 -0.00002 0.00000 -0.02113 -0.02112 -0.99299 D8 1.02526 -0.00004 0.00000 -0.02053 -0.02054 1.00472 D9 3.06290 -0.00002 0.00000 -0.01970 -0.01969 3.04321 D10 -3.08671 -0.00002 0.00000 -0.02069 -0.02069 -3.10740 D11 -1.08957 -0.00003 0.00000 -0.02009 -0.02012 -1.10969 D12 0.94807 -0.00001 0.00000 -0.01925 -0.01927 0.92880 D13 1.14751 0.00001 0.00000 -0.01714 -0.01720 1.13031 D14 -3.13854 -0.00001 0.00000 -0.01654 -0.01662 3.12803 D15 -1.10090 0.00001 0.00000 -0.01570 -0.01577 -1.11667 D16 0.59779 -0.00001 0.00000 -0.04068 -0.04068 0.55711 D17 -1.50674 -0.00007 0.00000 -0.04539 -0.04539 -1.55213 D18 2.77447 -0.00003 0.00000 -0.04277 -0.04283 2.73164 D19 -1.18013 0.00001 0.00000 -0.02962 -0.02955 -1.20969 D20 2.99852 -0.00005 0.00000 -0.03433 -0.03426 2.96427 D21 0.99655 0.00000 0.00000 -0.03172 -0.03170 0.96484 D22 -2.97161 0.00000 0.00000 -0.03006 -0.03004 -3.00165 D23 1.20705 -0.00006 0.00000 -0.03477 -0.03474 1.17230 D24 -0.79493 -0.00002 0.00000 -0.03216 -0.03219 -0.82712 D25 -0.00961 0.00001 0.00000 0.00917 0.00917 -0.00044 D26 -2.90270 0.00002 0.00000 0.00994 0.00993 -2.89277 D27 2.88477 -0.00001 0.00000 0.00732 0.00733 2.89210 D28 -0.00832 0.00001 0.00000 0.00809 0.00809 -0.00023 D29 -1.14482 0.00000 0.00000 -0.00655 -0.00650 -1.15132 D30 -2.98258 0.00000 0.00000 -0.00344 -0.00347 -2.98605 D31 0.57170 0.00001 0.00000 0.00780 0.00773 0.57943 D32 1.74757 -0.00002 0.00000 -0.00753 -0.00748 1.74009 D33 -0.09020 -0.00001 0.00000 -0.00443 -0.00444 -0.09464 D34 -2.81910 -0.00001 0.00000 0.00681 0.00676 -2.81234 D35 1.02062 0.00000 0.00000 -0.02035 -0.02038 1.00025 D36 -0.97966 -0.00003 0.00000 -0.01824 -0.01824 -0.99789 D37 -3.01682 -0.00003 0.00000 -0.02014 -0.02012 -3.03694 D38 3.13424 0.00000 0.00000 -0.02001 -0.02002 3.11423 D39 1.13396 -0.00003 0.00000 -0.01789 -0.01787 1.11609 D40 -0.90320 -0.00003 0.00000 -0.01980 -0.01976 -0.92296 D41 -1.10599 -0.00004 0.00000 -0.01809 -0.01803 -1.12402 D42 -3.10627 -0.00007 0.00000 -0.01597 -0.01589 -3.12216 D43 1.13975 -0.00007 0.00000 -0.01787 -0.01778 1.12197 D44 1.60771 0.00000 0.00000 -0.04294 -0.04295 1.56477 D45 -0.50286 -0.00003 0.00000 -0.04143 -0.04142 -0.54429 D46 -2.67640 -0.00005 0.00000 -0.04306 -0.04301 -2.71940 D47 -2.92604 0.00000 0.00000 -0.03100 -0.03107 -2.95711 D48 1.24657 -0.00002 0.00000 -0.02948 -0.02955 1.21702 D49 -0.92697 -0.00004 0.00000 -0.03112 -0.03113 -0.95810 D50 -1.13329 0.00000 0.00000 -0.03200 -0.03203 -1.16532 D51 3.03933 -0.00003 0.00000 -0.03048 -0.03051 3.00881 D52 0.86579 -0.00005 0.00000 -0.03212 -0.03210 0.83370 D53 -0.02847 0.00002 0.00000 0.02424 0.02425 -0.00422 D54 -1.94093 0.00006 0.00000 0.01904 0.01902 -1.92191 D55 1.76019 0.00005 0.00000 0.01254 0.01249 1.77268 D56 1.89890 -0.00008 0.00000 0.01424 0.01427 1.91317 D57 -0.01356 -0.00004 0.00000 0.00904 0.00904 -0.00452 D58 -2.59563 -0.00004 0.00000 0.00254 0.00251 -2.59312 D59 -1.78261 -0.00004 0.00000 0.00786 0.00793 -1.77467 D60 2.58812 0.00000 0.00000 0.00267 0.00270 2.59082 D61 0.00605 -0.00001 0.00000 -0.00384 -0.00383 0.00222 D62 2.16460 0.00003 0.00000 -0.00154 -0.00164 2.16296 D63 0.19265 0.00002 0.00000 -0.00194 -0.00193 0.19072 D64 -2.47566 0.00001 0.00000 0.00521 0.00524 -2.47042 D65 -2.14747 0.00001 0.00000 -0.01101 -0.01089 -2.15836 D66 -0.17123 0.00001 0.00000 -0.01260 -0.01261 -0.18384 D67 2.47824 0.00000 0.00000 -0.00669 -0.00670 2.47154 D68 -0.06170 0.00002 0.00000 0.05359 0.05359 -0.00811 D69 2.03013 0.00004 0.00000 0.05915 0.05913 2.08926 D70 -2.23283 0.00006 0.00000 0.05772 0.05776 -2.17507 D71 -2.16333 0.00003 0.00000 0.05730 0.05732 -2.10601 D72 -0.07150 0.00005 0.00000 0.06286 0.06286 -0.00864 D73 1.94872 0.00006 0.00000 0.06142 0.06149 2.01022 D74 2.10285 0.00002 0.00000 0.05613 0.05608 2.15894 D75 -2.08851 0.00003 0.00000 0.06169 0.06162 -2.02688 D76 -0.06828 0.00005 0.00000 0.06025 0.06025 -0.00802 D77 -0.29705 -0.00002 0.00000 -0.00585 -0.00587 -0.30292 D78 1.78813 -0.00004 0.00000 -0.00665 -0.00665 1.78148 D79 -2.37227 -0.00003 0.00000 -0.00585 -0.00586 -2.37813 D80 0.28878 0.00000 0.00000 0.01152 0.01155 0.30032 D81 -1.79592 -0.00001 0.00000 0.01176 0.01176 -1.78415 D82 2.36339 -0.00001 0.00000 0.01095 0.01096 2.37435 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.100186 0.001800 NO RMS Displacement 0.021351 0.001200 NO Predicted change in Energy=-2.775191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104184 -1.365447 0.358424 2 6 0 -0.782918 -0.703871 1.529485 3 6 0 -0.786918 0.707697 1.528765 4 6 0 -1.111210 1.367088 0.357631 5 6 0 0.717417 0.692564 -0.870598 6 6 0 0.715183 -0.690580 -0.871959 7 1 0 -0.975756 2.446240 0.304372 8 1 0 -0.964879 -2.444165 0.306211 9 6 0 -2.115405 0.777111 -0.610296 10 1 0 -3.113760 1.139682 -0.329107 11 6 0 -2.115921 -0.780814 -0.605240 12 1 0 -1.939922 1.167178 -1.621917 13 1 0 -3.111819 -1.141362 -0.313148 14 1 0 -1.948777 -1.176856 -1.615895 15 1 0 -0.314004 -1.241917 2.349449 16 1 0 -0.321169 1.248949 2.348439 17 8 0 1.779540 1.143191 -0.090951 18 8 0 1.780502 -1.145040 -0.097167 19 1 0 0.390146 1.348231 -1.665819 20 1 0 0.387342 -1.342975 -1.669749 21 6 0 2.578244 -0.002243 0.174017 22 1 0 3.466958 -0.000403 -0.481809 23 1 0 2.876492 -0.004038 1.226151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382852 0.000000 3 C 2.401725 1.411574 0.000000 4 C 2.732543 2.402059 1.382576 0.000000 5 C 3.010669 3.156174 2.831996 2.303781 0.000000 6 C 2.297691 2.830444 3.158316 3.013569 1.383146 7 H 3.814233 3.385453 2.134791 1.088924 2.706062 8 H 1.088929 2.134978 3.385343 3.814407 3.748875 9 C 2.559598 2.923610 2.518984 1.514385 2.846012 10 H 3.284321 3.505121 3.008736 2.129208 3.895002 11 C 1.514614 2.517909 2.921625 2.559306 3.204538 12 H 3.321806 3.843282 3.386346 2.155305 2.801997 13 H 2.128807 3.001745 3.495258 3.277911 4.282182 14 H 2.155653 3.387677 3.845822 3.326856 3.340477 15 H 2.145653 1.087067 2.167525 3.377837 3.895478 16 H 3.377623 2.167349 1.087079 2.145096 3.427889 17 O 3.848515 3.550161 3.065916 2.933903 1.392487 18 O 2.928746 3.067857 3.559204 3.857412 2.259454 19 H 3.700625 3.974565 3.464265 2.519677 1.081380 20 H 2.517665 3.465986 3.976762 3.701401 2.211563 21 C 3.930980 3.691474 3.696440 3.939650 2.244249 22 H 4.844035 4.754116 4.758075 4.851217 2.862051 23 H 4.295598 3.738055 3.744158 4.305355 3.089209 6 7 8 9 10 6 C 0.000000 7 H 3.752689 0.000000 8 H 2.699213 4.890418 0.000000 9 C 3.199190 2.218425 3.541231 0.000000 10 H 4.278475 2.584463 4.226734 1.098743 0.000000 11 C 2.845072 3.541363 2.218643 1.557934 2.181797 12 H 3.326152 2.505235 4.208347 1.098327 1.746428 13 H 3.893767 4.220780 2.586552 2.182127 2.281101 14 H 2.808307 4.214383 2.503721 2.203856 2.894712 15 H 3.426466 4.268813 2.458426 4.010188 4.548110 16 H 3.899584 2.457682 4.268975 3.492281 3.870368 17 O 2.259545 3.073414 4.534170 3.946432 4.899093 18 O 1.393463 4.544831 3.063912 4.374478 5.406251 19 H 2.211926 2.636847 4.484112 2.778145 3.756014 20 H 1.081466 4.484790 2.635438 3.446875 4.496512 21 C 2.244742 4.317752 4.305133 4.822124 5.827180 22 H 2.863708 5.132432 5.121926 5.637713 6.680491 23 H 3.089443 4.657613 4.642913 5.376036 6.293650 11 12 13 14 15 11 C 0.000000 12 H 2.204378 0.000000 13 H 1.098692 2.900961 0.000000 14 H 1.098276 2.344058 1.746733 0.000000 15 H 3.491376 4.921290 3.863586 4.289600 0.000000 16 H 4.008153 4.288446 4.537109 4.924386 2.490876 17 O 4.375032 4.022291 5.403142 4.648486 4.003401 18 O 3.946253 4.638186 4.897087 4.026794 3.222153 19 H 3.455146 2.337503 4.504614 3.442255 4.829811 20 H 2.777684 3.423348 3.758342 2.342636 4.081182 21 C 4.821680 5.000674 5.823378 5.007735 3.825493 22 H 5.638512 5.647782 6.679112 5.656888 4.883959 23 H 5.374157 5.716736 6.286717 5.721533 3.601862 16 17 18 19 20 16 H 0.000000 17 O 3.220991 0.000000 18 O 4.016116 2.288240 0.000000 19 H 4.078000 2.110134 3.257324 0.000000 20 H 4.833827 3.257582 2.110234 2.691211 0.000000 21 C 3.834082 1.421322 1.419830 3.161732 3.161817 22 H 4.890919 2.075562 2.074194 3.561947 3.563389 23 H 3.613107 2.062571 2.062583 4.046485 4.046586 21 22 23 21 C 0.000000 22 H 1.104502 0.000000 23 H 1.093591 1.807150 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097841 1.365428 0.291827 2 6 0 0.810479 0.699841 1.469407 3 6 0 0.815731 -0.711713 1.464081 4 6 0 1.107308 -1.367081 0.282137 5 6 0 -0.755990 -0.690499 -0.891644 6 6 0 -0.755045 0.692643 -0.888664 7 1 0 0.971374 -2.446195 0.229301 8 1 0 0.956138 2.444168 0.247015 9 6 0 2.083144 -0.773056 -0.711966 10 1 0 3.089392 -1.135522 -0.460327 11 6 0 2.082397 0.784845 -0.701967 12 1 0 1.879423 -1.160102 -1.719446 13 1 0 3.085845 1.145458 -0.437058 14 1 0 1.886329 1.183909 -1.706216 15 1 0 0.364499 1.234831 2.304034 16 1 0 0.373880 -1.256011 2.294892 17 8 0 -1.795191 -1.144640 -0.083660 18 8 0 -1.798395 1.143598 -0.082562 19 1 0 -0.450788 -1.343328 -1.697899 20 1 0 -0.450526 1.347879 -1.693340 21 6 0 -2.587101 -0.000841 0.207473 22 1 0 -3.494037 -0.001493 -0.422917 23 1 0 -2.855423 -0.002663 1.267634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534549 0.9993057 0.9276397 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1777070753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005810 0.000186 0.001715 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584791 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000042134 -0.000066387 0.000017392 2 6 0.000022290 0.000123633 -0.000003050 3 6 0.000042688 -0.000152781 0.000058562 4 6 0.000044007 0.000095628 -0.000066916 5 6 -0.000185959 0.000260605 0.000012441 6 6 0.000264588 -0.000225024 0.000058457 7 1 0.000008693 0.000007901 0.000016952 8 1 0.000020842 -0.000001737 0.000011021 9 6 -0.000115692 -0.000139723 0.000003227 10 1 -0.000013757 -0.000047278 0.000024427 11 6 0.000052787 0.000118320 -0.000104461 12 1 0.000011392 -0.000040700 -0.000030882 13 1 -0.000028673 0.000067867 0.000027361 14 1 -0.000000065 0.000017265 -0.000025778 15 1 -0.000001981 0.000010634 0.000005707 16 1 -0.000026603 0.000002026 0.000015909 17 8 0.000277998 -0.000323303 -0.000050334 18 8 -0.000344597 -0.000205931 -0.000013503 19 1 -0.000021274 0.000058019 0.000040336 20 1 0.000017784 -0.000014488 0.000020400 21 6 -0.000015874 0.000437071 -0.000019635 22 1 0.000028027 0.000061462 0.000023901 23 1 0.000005512 -0.000043076 -0.000021535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437071 RMS 0.000115468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277905 RMS 0.000048508 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00064 0.00201 0.00351 0.00512 Eigenvalues --- 0.01346 0.01443 0.01500 0.01602 0.02300 Eigenvalues --- 0.02419 0.02540 0.02832 0.03215 0.03535 Eigenvalues --- 0.03628 0.04080 0.04363 0.04653 0.05179 Eigenvalues --- 0.05192 0.05469 0.07122 0.07203 0.07505 Eigenvalues --- 0.07531 0.07947 0.08526 0.09189 0.09498 Eigenvalues --- 0.09593 0.10126 0.10657 0.10990 0.11803 Eigenvalues --- 0.11867 0.12658 0.14571 0.18603 0.18967 Eigenvalues --- 0.23164 0.25510 0.25800 0.25893 0.28662 Eigenvalues --- 0.29212 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31963 0.32749 0.33970 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37320 0.38792 0.39098 Eigenvalues --- 0.41574 0.41600 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56387 -0.56027 0.17591 -0.17236 -0.15714 D64 R12 D5 D31 D55 1 0.15360 0.12373 -0.11813 0.11664 0.11297 RFO step: Lambda0=5.626577054D-08 Lambda=-3.94410225D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320423 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61321 0.00003 0.00000 -0.00018 -0.00018 2.61303 R2 4.34201 0.00000 0.00000 0.00585 0.00585 4.34786 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R4 2.86220 0.00008 0.00000 -0.00003 -0.00003 2.86217 R5 2.66749 -0.00011 0.00000 -0.00025 -0.00025 2.66724 R6 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R7 2.61269 0.00008 0.00000 0.00034 0.00034 2.61303 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 4.35351 -0.00001 0.00000 -0.00496 -0.00496 4.34856 R10 2.05777 0.00001 0.00000 0.00001 0.00001 2.05778 R11 2.86177 0.00010 0.00000 0.00044 0.00044 2.86221 R12 2.61377 0.00020 0.00000 0.00051 0.00051 2.61428 R13 2.63142 0.00003 0.00000 0.00080 0.00080 2.63221 R14 2.04351 0.00001 0.00000 0.00006 0.00006 2.04357 R15 2.63326 -0.00015 0.00000 -0.00127 -0.00128 2.63199 R16 2.04368 -0.00001 0.00000 -0.00009 -0.00009 2.04358 R17 2.07632 0.00000 0.00000 -0.00004 -0.00004 2.07628 R18 2.94407 -0.00015 0.00000 -0.00039 -0.00039 2.94368 R19 2.07554 0.00001 0.00000 -0.00001 -0.00001 2.07553 R20 2.07623 0.00001 0.00000 0.00006 0.00006 2.07629 R21 2.07544 0.00002 0.00000 0.00008 0.00008 2.07553 R22 2.68591 -0.00027 0.00000 -0.00214 -0.00214 2.68377 R23 2.68309 0.00028 0.00000 0.00180 0.00180 2.68489 R24 2.08721 0.00001 0.00000 0.00009 0.00009 2.08729 R25 2.06659 -0.00002 0.00000 -0.00008 -0.00008 2.06651 A1 1.70016 0.00001 0.00000 -0.00164 -0.00164 1.69851 A2 2.07695 0.00000 0.00000 -0.00006 -0.00006 2.07688 A3 2.10519 -0.00002 0.00000 0.00094 0.00093 2.10613 A4 1.73553 -0.00001 0.00000 0.00058 0.00058 1.73611 A5 1.64572 0.00000 0.00000 -0.00162 -0.00162 1.64410 A6 2.02342 0.00003 0.00000 0.00026 0.00026 2.02368 A7 2.06840 0.00002 0.00000 0.00053 0.00053 2.06893 A8 2.09692 0.00000 0.00000 -0.00025 -0.00024 2.09668 A9 2.09042 -0.00002 0.00000 -0.00020 -0.00020 2.09022 A10 2.06920 0.00001 0.00000 -0.00030 -0.00031 2.06889 A11 2.09012 -0.00001 0.00000 0.00015 0.00015 2.09027 A12 2.09640 0.00000 0.00000 0.00030 0.00030 2.09670 A13 1.69691 0.00001 0.00000 0.00146 0.00146 1.69837 A14 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 A15 2.10731 -0.00004 0.00000 -0.00114 -0.00114 2.10616 A16 1.73691 0.00000 0.00000 -0.00061 -0.00061 1.73630 A17 1.64237 0.00000 0.00000 0.00150 0.00150 1.64387 A18 2.02340 0.00004 0.00000 0.00023 0.00023 2.02363 A19 1.86715 -0.00001 0.00000 0.00124 0.00123 1.86838 A20 1.78461 0.00009 0.00000 0.00000 0.00000 1.78461 A21 1.54510 -0.00003 0.00000 0.00101 0.00101 1.54611 A22 1.90223 -0.00008 0.00000 -0.00089 -0.00089 1.90134 A23 2.22070 0.00005 0.00000 0.00033 0.00033 2.22103 A24 2.03349 0.00001 0.00000 -0.00069 -0.00069 2.03280 A25 1.86969 -0.00003 0.00000 -0.00133 -0.00133 1.86836 A26 1.78424 0.00001 0.00000 0.00011 0.00011 1.78435 A27 1.54860 -0.00001 0.00000 -0.00234 -0.00233 1.54626 A28 1.90113 0.00002 0.00000 0.00052 0.00051 1.90164 A29 2.21989 0.00001 0.00000 0.00081 0.00080 2.22069 A30 2.03218 -0.00002 0.00000 0.00070 0.00070 2.03288 A31 1.88640 0.00002 0.00000 -0.00042 -0.00041 1.88599 A32 1.96896 0.00001 0.00000 0.00021 0.00020 1.96916 A33 1.92239 0.00002 0.00000 0.00028 0.00029 1.92267 A34 1.90589 -0.00003 0.00000 -0.00019 -0.00019 1.90570 A35 1.83765 0.00002 0.00000 0.00055 0.00055 1.83820 A36 1.93712 -0.00003 0.00000 -0.00043 -0.00042 1.93670 A37 1.96908 0.00003 0.00000 0.00004 0.00003 1.96911 A38 1.88564 0.00001 0.00000 0.00036 0.00037 1.88601 A39 1.92265 0.00001 0.00000 0.00007 0.00007 1.92272 A40 1.90638 -0.00006 0.00000 -0.00067 -0.00067 1.90571 A41 1.93645 -0.00001 0.00000 0.00021 0.00021 1.93666 A42 1.83823 0.00002 0.00000 -0.00002 -0.00002 1.83821 A43 1.84648 0.00009 0.00000 0.00064 0.00064 1.84711 A44 1.84756 -0.00004 0.00000 -0.00084 -0.00085 1.84671 A45 1.87267 0.00001 0.00000 -0.00020 -0.00020 1.87247 A46 1.91784 -0.00003 0.00000 0.00015 0.00015 1.91800 A47 1.91127 0.00002 0.00000 0.00122 0.00122 1.91249 A48 1.91773 0.00006 0.00000 0.00033 0.00033 1.91807 A49 1.91311 -0.00004 0.00000 -0.00125 -0.00125 1.91186 A50 1.93032 -0.00002 0.00000 -0.00025 -0.00025 1.93006 D1 1.15331 0.00002 0.00000 -0.00085 -0.00085 1.15246 D2 -1.73827 0.00001 0.00000 -0.00119 -0.00119 -1.73946 D3 2.98835 0.00001 0.00000 -0.00118 -0.00118 2.98717 D4 0.09677 0.00000 0.00000 -0.00152 -0.00152 0.09525 D5 -0.58294 0.00002 0.00000 0.00188 0.00188 -0.58107 D6 2.80866 0.00000 0.00000 0.00154 0.00154 2.81020 D7 -0.99299 0.00000 0.00000 -0.00366 -0.00366 -0.99665 D8 1.00472 0.00001 0.00000 -0.00354 -0.00354 1.00118 D9 3.04321 0.00000 0.00000 -0.00335 -0.00335 3.03985 D10 -3.10740 0.00000 0.00000 -0.00330 -0.00329 -3.11070 D11 -1.10969 0.00002 0.00000 -0.00317 -0.00318 -1.11286 D12 0.92880 0.00000 0.00000 -0.00299 -0.00299 0.92581 D13 1.13031 -0.00002 0.00000 -0.00330 -0.00330 1.12701 D14 3.12803 -0.00001 0.00000 -0.00318 -0.00318 3.12485 D15 -1.11667 -0.00002 0.00000 -0.00299 -0.00299 -1.11967 D16 0.55711 -0.00003 0.00000 -0.00652 -0.00652 0.55058 D17 -1.55213 0.00003 0.00000 -0.00595 -0.00595 -1.55808 D18 2.73164 -0.00001 0.00000 -0.00617 -0.00617 2.72546 D19 -1.20969 -0.00003 0.00000 -0.00377 -0.00376 -1.21345 D20 2.96427 0.00002 0.00000 -0.00320 -0.00319 2.96107 D21 0.96484 -0.00002 0.00000 -0.00341 -0.00341 0.96143 D22 -3.00165 -0.00002 0.00000 -0.00364 -0.00364 -3.00529 D23 1.17230 0.00003 0.00000 -0.00307 -0.00307 1.16924 D24 -0.82712 0.00000 0.00000 -0.00329 -0.00329 -0.83040 D25 -0.00044 0.00000 0.00000 0.00054 0.00054 0.00010 D26 -2.89277 -0.00002 0.00000 -0.00016 -0.00016 -2.89293 D27 2.89210 0.00001 0.00000 0.00087 0.00087 2.89297 D28 -0.00023 0.00000 0.00000 0.00017 0.00017 -0.00006 D29 -1.15132 -0.00001 0.00000 -0.00102 -0.00102 -1.15234 D30 -2.98605 -0.00001 0.00000 -0.00117 -0.00117 -2.98721 D31 0.57943 -0.00001 0.00000 0.00141 0.00141 0.58084 D32 1.74009 0.00001 0.00000 -0.00034 -0.00034 1.73975 D33 -0.09464 0.00001 0.00000 -0.00049 -0.00049 -0.09513 D34 -2.81234 0.00001 0.00000 0.00209 0.00208 -2.81026 D35 1.00025 -0.00003 0.00000 -0.00377 -0.00378 0.99647 D36 -0.99789 0.00003 0.00000 -0.00325 -0.00325 -1.00115 D37 -3.03694 0.00001 0.00000 -0.00278 -0.00278 -3.03973 D38 3.11423 -0.00003 0.00000 -0.00361 -0.00361 3.11062 D39 1.11609 0.00002 0.00000 -0.00309 -0.00309 1.11300 D40 -0.92296 0.00001 0.00000 -0.00262 -0.00262 -0.92558 D41 -1.12402 0.00001 0.00000 -0.00314 -0.00314 -1.12716 D42 -3.12216 0.00006 0.00000 -0.00262 -0.00262 -3.12478 D43 1.12197 0.00005 0.00000 -0.00215 -0.00215 1.11983 D44 1.56477 -0.00003 0.00000 -0.00645 -0.00645 1.55831 D45 -0.54429 0.00000 0.00000 -0.00606 -0.00606 -0.55035 D46 -2.71940 0.00002 0.00000 -0.00588 -0.00588 -2.72528 D47 -2.95711 -0.00002 0.00000 -0.00402 -0.00402 -2.96114 D48 1.21702 0.00000 0.00000 -0.00363 -0.00363 1.21339 D49 -0.95810 0.00002 0.00000 -0.00344 -0.00344 -0.96154 D50 -1.16532 -0.00002 0.00000 -0.00390 -0.00390 -1.16922 D51 3.00881 0.00001 0.00000 -0.00351 -0.00351 3.00531 D52 0.83370 0.00003 0.00000 -0.00332 -0.00332 0.83038 D53 -0.00422 0.00001 0.00000 0.00432 0.00432 0.00010 D54 -1.92191 0.00001 0.00000 0.00459 0.00459 -1.91732 D55 1.77268 -0.00002 0.00000 0.00046 0.00045 1.77313 D56 1.91317 0.00007 0.00000 0.00451 0.00451 1.91768 D57 -0.00452 0.00007 0.00000 0.00478 0.00478 0.00027 D58 -2.59312 0.00003 0.00000 0.00065 0.00064 -2.59247 D59 -1.77467 0.00003 0.00000 0.00177 0.00178 -1.77290 D60 2.59082 0.00003 0.00000 0.00205 0.00205 2.59287 D61 0.00222 0.00000 0.00000 -0.00209 -0.00209 0.00013 D62 2.16296 -0.00002 0.00000 -0.00120 -0.00120 2.16176 D63 0.19072 -0.00002 0.00000 -0.00225 -0.00225 0.18847 D64 -2.47042 -0.00001 0.00000 -0.00022 -0.00022 -2.47064 D65 -2.15836 -0.00001 0.00000 -0.00370 -0.00370 -2.16206 D66 -0.18384 -0.00004 0.00000 -0.00494 -0.00494 -0.18879 D67 2.47154 0.00000 0.00000 -0.00126 -0.00126 2.47028 D68 -0.00811 0.00002 0.00000 0.00799 0.00799 -0.00012 D69 2.08926 0.00001 0.00000 0.00801 0.00801 2.09727 D70 -2.17507 -0.00001 0.00000 0.00771 0.00771 -2.16736 D71 -2.10601 0.00002 0.00000 0.00851 0.00851 -2.09750 D72 -0.00864 0.00000 0.00000 0.00853 0.00853 -0.00011 D73 2.01022 -0.00002 0.00000 0.00823 0.00823 2.01845 D74 2.15894 0.00003 0.00000 0.00819 0.00819 2.16713 D75 -2.02688 0.00001 0.00000 0.00821 0.00821 -2.01867 D76 -0.00802 -0.00001 0.00000 0.00791 0.00791 -0.00011 D77 -0.30292 0.00000 0.00000 -0.00083 -0.00083 -0.30376 D78 1.78148 0.00006 0.00000 -0.00047 -0.00047 1.78102 D79 -2.37813 0.00003 0.00000 0.00010 0.00010 -2.37803 D80 0.30032 0.00003 0.00000 0.00355 0.00355 0.30387 D81 -1.78415 0.00003 0.00000 0.00329 0.00329 -1.78086 D82 2.37435 0.00004 0.00000 0.00420 0.00420 2.37855 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014043 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-1.944034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107397 -1.366367 0.359045 2 6 0 -0.785146 -0.704780 1.529715 3 6 0 -0.785649 0.706663 1.528734 4 6 0 -1.108492 1.366352 0.357158 5 6 0 0.716383 0.691237 -0.871407 6 6 0 0.716856 -0.692178 -0.870263 7 1 0 -0.971464 2.445310 0.303820 8 1 0 -0.969518 -2.445292 0.307330 9 6 0 -2.115889 0.777754 -0.608638 10 1 0 -3.113350 1.138732 -0.322356 11 6 0 -2.115336 -0.779975 -0.607500 12 1 0 -1.944548 1.170045 -1.620102 13 1 0 -3.112505 -1.141261 -0.320579 14 1 0 -1.943825 -1.173589 -1.618421 15 1 0 -0.318158 -1.243649 2.350246 16 1 0 -0.319110 1.247050 2.348526 17 8 0 1.779873 1.144319 -0.094297 18 8 0 1.780244 -1.143606 -0.092267 19 1 0 0.388439 1.345127 -1.667855 20 1 0 0.389378 -1.347319 -1.665882 21 6 0 2.578848 0.001090 0.173306 22 1 0 3.466604 0.000794 -0.483897 23 1 0 2.878948 0.001763 1.224872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401905 1.411443 0.000000 4 C 2.732720 2.401880 1.382754 0.000000 5 C 3.012295 3.157347 2.831434 2.301157 0.000000 6 C 2.300788 2.831265 3.157445 3.012641 1.383416 7 H 3.814500 3.385350 2.134909 1.088931 2.703101 8 H 1.088929 2.134854 3.385330 3.814503 3.750934 9 C 2.559437 2.922556 2.518523 1.514616 2.845752 10 H 3.280804 3.499891 3.005231 2.129086 3.894684 11 C 1.514597 2.518481 2.922612 2.559497 3.201992 12 H 3.324339 3.844545 3.387173 2.155710 2.805415 13 H 2.129089 3.005113 3.499864 3.280781 4.280403 14 H 2.155724 3.387193 3.844647 3.324454 3.333514 15 H 2.145424 1.087074 2.167290 3.377741 3.897834 16 H 3.377777 2.167321 1.087076 2.145437 3.427702 17 O 3.852972 3.554702 3.067193 2.931853 1.392908 18 O 2.931173 3.066695 3.554567 3.853138 2.259538 19 H 3.701087 3.975408 3.464722 2.518319 1.081410 20 H 2.518140 3.464708 3.975563 3.701394 2.212202 21 C 3.936094 3.695207 3.695248 3.936269 2.244215 22 H 4.847800 4.757084 4.757161 4.848053 2.861920 23 H 4.302602 3.744024 3.744126 4.302872 3.089733 6 7 8 9 10 6 C 0.000000 7 H 3.751363 0.000000 8 H 2.702590 4.890604 0.000000 9 C 3.202123 2.218791 3.541354 0.000000 10 H 4.280527 2.585908 4.223477 1.098722 0.000000 11 C 2.845710 3.541386 2.218805 1.557729 2.181462 12 H 3.333647 2.504929 4.211454 1.098322 1.746776 13 H 3.894591 4.223438 2.585955 2.181476 2.279995 14 H 2.805481 4.211523 2.505000 2.203861 2.897309 15 H 3.427398 4.268851 2.457992 4.009103 4.542207 16 H 3.898003 2.458092 4.268829 3.491916 3.866927 17 O 2.259391 3.069353 4.539358 3.946629 4.898538 18 O 1.392788 4.539725 3.068429 4.374714 5.404561 19 H 2.212379 2.635762 4.484716 2.777681 3.757059 20 H 1.081417 4.485048 2.635471 3.451096 4.500513 21 C 2.244252 4.312303 4.312035 4.822364 5.825893 22 H 2.861923 5.127631 5.127237 5.637682 6.679580 23 H 3.089626 4.652411 4.651952 5.377018 6.292396 11 12 13 14 15 11 C 0.000000 12 H 2.203886 0.000000 13 H 1.098725 2.897417 0.000000 14 H 1.098321 2.343635 1.746783 0.000000 15 H 3.491863 4.922878 3.866804 4.289292 0.000000 16 H 4.009158 4.289288 4.542159 4.922993 2.490699 17 O 4.374808 4.024929 5.404669 4.643445 4.009978 18 O 3.946294 4.643419 4.898074 4.024766 3.221672 19 H 3.450985 2.340034 4.500432 3.433049 4.831788 20 H 2.777705 3.433137 3.757058 2.340143 4.079294 21 C 4.822352 5.004385 5.825838 5.004470 3.831591 22 H 5.637635 5.651431 6.679494 5.651465 4.889318 23 H 5.376949 5.720566 6.292252 5.720569 3.610956 16 17 18 19 20 16 H 0.000000 17 O 3.222370 0.000000 18 O 4.009987 2.287927 0.000000 19 H 4.079406 2.110094 3.257820 0.000000 20 H 4.831995 3.257548 2.110041 2.692447 0.000000 21 C 3.831730 1.420192 1.420784 3.161360 3.161423 22 H 4.889519 2.074729 2.075292 3.561472 3.561435 23 H 3.611220 2.062428 2.062493 4.046620 4.046535 21 22 23 21 C 0.000000 22 H 1.104548 0.000000 23 H 1.093551 1.806996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102657 1.366314 0.286886 2 6 0 0.813536 0.705656 1.466696 3 6 0 0.813642 -0.705787 1.466723 4 6 0 1.102986 -1.366406 0.286947 5 6 0 -0.755794 -0.691658 -0.889903 6 6 0 -0.755874 0.691758 -0.889746 7 1 0 0.964220 -2.445363 0.238294 8 1 0 0.963648 2.445241 0.238319 9 6 0 2.082764 -0.778781 -0.707434 10 1 0 3.087843 -1.139835 -0.449270 11 6 0 2.082650 0.778948 -0.707407 12 1 0 1.882728 -1.171749 -1.713352 13 1 0 3.087643 1.140159 -0.449120 14 1 0 1.882664 1.171886 -1.713347 15 1 0 0.370127 1.245243 2.299741 16 1 0 0.370380 -1.245456 2.299796 17 8 0 -1.796954 -1.143885 -0.082642 18 8 0 -1.796672 1.144042 -0.082257 19 1 0 -0.450720 -1.346209 -1.694850 20 1 0 -0.450902 1.346238 -1.694800 21 6 0 -2.587727 -0.000240 0.206667 22 1 0 -3.493750 -0.000165 -0.425116 23 1 0 -2.857909 -0.000076 1.266315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535816 0.9991451 0.9274942 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1643952645 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001759 -0.000054 0.000549 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586354 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004636 -0.000029573 -0.000001586 2 6 0.000005604 0.000013507 0.000012374 3 6 -0.000007595 -0.000011072 -0.000003299 4 6 0.000003810 0.000017271 -0.000008827 5 6 0.000011740 -0.000018195 0.000012818 6 6 -0.000080779 0.000000347 -0.000026538 7 1 0.000000950 -0.000001338 0.000002875 8 1 -0.000003779 -0.000001013 -0.000001032 9 6 -0.000001697 -0.000027479 -0.000006216 10 1 -0.000003375 -0.000008233 0.000002931 11 6 -0.000003892 0.000036030 -0.000013660 12 1 -0.000000340 -0.000007044 -0.000003173 13 1 -0.000001185 0.000010496 0.000002953 14 1 0.000001305 0.000004307 -0.000002184 15 1 -0.000001660 -0.000000586 -0.000000304 16 1 -0.000000970 -0.000001349 -0.000001120 17 8 -0.000057806 0.000133138 -0.000007850 18 8 0.000145274 0.000109327 -0.000009537 19 1 0.000008321 -0.000004040 0.000002392 20 1 -0.000005053 -0.000009687 0.000008811 21 6 0.000009601 -0.000197571 0.000042772 22 1 -0.000008904 -0.000027848 -0.000005879 23 1 -0.000004934 0.000020604 0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197571 RMS 0.000039783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125875 RMS 0.000016626 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00009 0.00258 0.00363 0.00545 Eigenvalues --- 0.01347 0.01442 0.01499 0.01602 0.02298 Eigenvalues --- 0.02424 0.02541 0.02821 0.03215 0.03519 Eigenvalues --- 0.03627 0.04079 0.04363 0.04651 0.05171 Eigenvalues --- 0.05193 0.05463 0.07056 0.07202 0.07504 Eigenvalues --- 0.07519 0.07952 0.08525 0.09185 0.09507 Eigenvalues --- 0.09612 0.10156 0.10658 0.10995 0.11803 Eigenvalues --- 0.11868 0.12658 0.14571 0.18604 0.18956 Eigenvalues --- 0.23186 0.25509 0.25822 0.25893 0.28661 Eigenvalues --- 0.29203 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31965 0.32755 0.33975 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37346 0.38792 0.39104 Eigenvalues --- 0.41576 0.41606 0.43840 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D67 1 -0.56320 -0.56082 0.17457 -0.17383 -0.15502 D64 R12 D31 D5 D45 1 0.15457 0.12356 0.11769 -0.11720 -0.11175 RFO step: Lambda0=4.786167990D-12 Lambda=-7.55502911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522181 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00001 0.00000 -0.00006 -0.00006 2.61297 R2 4.34786 0.00001 0.00000 0.00520 0.00520 4.35306 R3 2.05778 0.00000 0.00000 0.00002 0.00002 2.05780 R4 2.86217 0.00001 0.00000 0.00004 0.00004 2.86222 R5 2.66724 -0.00001 0.00000 -0.00003 -0.00003 2.66721 R6 2.05427 0.00000 0.00000 0.00001 0.00001 2.05429 R7 2.61303 0.00000 0.00000 0.00019 0.00019 2.61322 R8 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 R9 4.34856 0.00000 0.00000 -0.00519 -0.00519 4.34337 R10 2.05778 0.00000 0.00000 -0.00004 -0.00004 2.05774 R11 2.86221 0.00001 0.00000 0.00008 0.00008 2.86229 R12 2.61428 0.00000 0.00000 -0.00002 -0.00002 2.61425 R13 2.63221 0.00002 0.00000 0.00033 0.00033 2.63255 R14 2.04357 -0.00001 0.00000 0.00006 0.00006 2.04363 R15 2.63199 0.00006 0.00000 0.00007 0.00006 2.63205 R16 2.04358 0.00000 0.00000 -0.00010 -0.00010 2.04348 R17 2.07628 0.00000 0.00000 0.00001 0.00001 2.07630 R18 2.94368 -0.00003 0.00000 -0.00019 -0.00019 2.94349 R19 2.07553 0.00000 0.00000 -0.00013 -0.00013 2.07540 R20 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R21 2.07553 0.00000 0.00000 0.00011 0.00011 2.07563 R22 2.68377 0.00013 0.00000 0.00166 0.00167 2.68544 R23 2.68489 -0.00011 0.00000 -0.00157 -0.00157 2.68332 R24 2.08729 0.00000 0.00000 -0.00004 -0.00004 2.08725 R25 2.06651 0.00000 0.00000 0.00001 0.00001 2.06652 A1 1.69851 0.00000 0.00000 -0.00166 -0.00165 1.69686 A2 2.07688 0.00000 0.00000 0.00014 0.00014 2.07702 A3 2.10613 -0.00001 0.00000 0.00138 0.00137 2.10750 A4 1.73611 0.00000 0.00000 0.00144 0.00144 1.73755 A5 1.64410 0.00000 0.00000 -0.00258 -0.00258 1.64152 A6 2.02368 0.00000 0.00000 -0.00033 -0.00033 2.02335 A7 2.06893 0.00000 0.00000 0.00034 0.00034 2.06926 A8 2.09668 0.00000 0.00000 -0.00036 -0.00036 2.09632 A9 2.09022 0.00000 0.00000 0.00000 0.00001 2.09023 A10 2.06889 0.00000 0.00000 -0.00025 -0.00026 2.06863 A11 2.09027 0.00000 0.00000 -0.00005 -0.00005 2.09022 A12 2.09670 0.00000 0.00000 0.00030 0.00030 2.09701 A13 1.69837 0.00000 0.00000 0.00164 0.00165 1.70002 A14 2.07697 0.00000 0.00000 -0.00006 -0.00006 2.07691 A15 2.10616 -0.00001 0.00000 -0.00160 -0.00161 2.10455 A16 1.73630 0.00000 0.00000 -0.00118 -0.00118 1.73512 A17 1.64387 0.00000 0.00000 0.00250 0.00249 1.64636 A18 2.02363 0.00000 0.00000 0.00041 0.00042 2.02405 A19 1.86838 0.00000 0.00000 0.00104 0.00103 1.86941 A20 1.78461 0.00000 0.00000 -0.00188 -0.00188 1.78273 A21 1.54611 0.00000 0.00000 0.00230 0.00231 1.54842 A22 1.90134 0.00001 0.00000 0.00052 0.00052 1.90186 A23 2.22103 -0.00001 0.00000 -0.00113 -0.00114 2.21990 A24 2.03280 -0.00001 0.00000 -0.00039 -0.00039 2.03241 A25 1.86836 0.00000 0.00000 -0.00098 -0.00099 1.86737 A26 1.78435 0.00002 0.00000 0.00238 0.00239 1.78674 A27 1.54626 -0.00001 0.00000 -0.00250 -0.00249 1.54377 A28 1.90164 -0.00002 0.00000 -0.00047 -0.00047 1.90117 A29 2.22069 0.00001 0.00000 0.00125 0.00125 2.22194 A30 2.03288 0.00000 0.00000 0.00005 0.00005 2.03293 A31 1.88599 0.00000 0.00000 -0.00077 -0.00076 1.88522 A32 1.96916 0.00001 0.00000 0.00006 0.00003 1.96919 A33 1.92267 0.00000 0.00000 0.00063 0.00063 1.92331 A34 1.90570 -0.00001 0.00000 -0.00015 -0.00014 1.90555 A35 1.83820 0.00000 0.00000 0.00046 0.00046 1.83866 A36 1.93670 -0.00001 0.00000 -0.00022 -0.00022 1.93648 A37 1.96911 0.00000 0.00000 0.00008 0.00006 1.96917 A38 1.88601 0.00000 0.00000 0.00067 0.00068 1.88669 A39 1.92272 0.00000 0.00000 -0.00052 -0.00051 1.92221 A40 1.90571 -0.00001 0.00000 -0.00009 -0.00008 1.90563 A41 1.93666 0.00000 0.00000 0.00018 0.00018 1.93685 A42 1.83821 0.00000 0.00000 -0.00033 -0.00033 1.83788 A43 1.84711 -0.00003 0.00000 -0.00050 -0.00051 1.84661 A44 1.84671 0.00004 0.00000 0.00078 0.00077 1.84748 A45 1.87247 0.00000 0.00000 0.00010 0.00010 1.87257 A46 1.91800 0.00001 0.00000 -0.00004 -0.00004 1.91796 A47 1.91249 -0.00001 0.00000 -0.00071 -0.00071 1.91178 A48 1.91807 -0.00003 0.00000 -0.00039 -0.00039 1.91767 A49 1.91186 0.00002 0.00000 0.00087 0.00087 1.91273 A50 1.93006 0.00001 0.00000 0.00017 0.00017 1.93024 D1 1.15246 0.00000 0.00000 -0.00164 -0.00164 1.15082 D2 -1.73946 0.00000 0.00000 -0.00158 -0.00158 -1.74104 D3 2.98717 0.00000 0.00000 -0.00092 -0.00092 2.98626 D4 0.09525 0.00000 0.00000 -0.00086 -0.00086 0.09440 D5 -0.58107 0.00000 0.00000 0.00213 0.00214 -0.57893 D6 2.81020 0.00000 0.00000 0.00219 0.00220 2.81240 D7 -0.99665 0.00001 0.00000 -0.00514 -0.00514 -1.00179 D8 1.00118 0.00000 0.00000 -0.00499 -0.00499 0.99619 D9 3.03985 0.00000 0.00000 -0.00533 -0.00533 3.03453 D10 -3.11070 0.00000 0.00000 -0.00519 -0.00519 -3.11588 D11 -1.11286 -0.00001 0.00000 -0.00504 -0.00505 -1.11791 D12 0.92581 0.00000 0.00000 -0.00538 -0.00538 0.92043 D13 1.12701 0.00000 0.00000 -0.00451 -0.00451 1.12250 D14 3.12485 -0.00001 0.00000 -0.00436 -0.00437 3.12048 D15 -1.11967 -0.00001 0.00000 -0.00470 -0.00470 -1.12437 D16 0.55058 0.00000 0.00000 -0.01022 -0.01022 0.54037 D17 -1.55808 0.00000 0.00000 -0.01061 -0.01061 -1.56869 D18 2.72546 0.00000 0.00000 -0.01032 -0.01032 2.71514 D19 -1.21345 0.00000 0.00000 -0.00693 -0.00693 -1.22038 D20 2.96107 0.00001 0.00000 -0.00733 -0.00732 2.95375 D21 0.96143 0.00000 0.00000 -0.00703 -0.00703 0.95440 D22 -3.00529 0.00000 0.00000 -0.00716 -0.00716 -3.01244 D23 1.16924 0.00000 0.00000 -0.00756 -0.00755 1.16168 D24 -0.83040 0.00000 0.00000 -0.00726 -0.00726 -0.83767 D25 0.00010 0.00000 0.00000 0.00185 0.00185 0.00194 D26 -2.89293 0.00000 0.00000 0.00181 0.00181 -2.89112 D27 2.89297 0.00000 0.00000 0.00173 0.00173 2.89470 D28 -0.00006 0.00000 0.00000 0.00170 0.00170 0.00164 D29 -1.15234 0.00000 0.00000 -0.00154 -0.00154 -1.15388 D30 -2.98721 0.00000 0.00000 -0.00113 -0.00113 -2.98835 D31 0.58084 0.00000 0.00000 0.00207 0.00207 0.58291 D32 1.73975 0.00000 0.00000 -0.00156 -0.00156 1.73819 D33 -0.09513 0.00000 0.00000 -0.00115 -0.00115 -0.09628 D34 -2.81026 0.00000 0.00000 0.00205 0.00205 -2.80821 D35 0.99647 0.00000 0.00000 -0.00525 -0.00525 0.99122 D36 -1.00115 -0.00001 0.00000 -0.00540 -0.00540 -1.00655 D37 -3.03973 0.00000 0.00000 -0.00538 -0.00537 -3.04510 D38 3.11062 0.00000 0.00000 -0.00516 -0.00516 3.10545 D39 1.11300 -0.00001 0.00000 -0.00532 -0.00531 1.10769 D40 -0.92558 0.00000 0.00000 -0.00529 -0.00529 -0.93087 D41 -1.12716 0.00001 0.00000 -0.00437 -0.00437 -1.13153 D42 -3.12478 0.00000 0.00000 -0.00453 -0.00452 -3.12930 D43 1.11983 0.00000 0.00000 -0.00450 -0.00450 1.11533 D44 1.55831 0.00000 0.00000 -0.01085 -0.01085 1.54746 D45 -0.55035 0.00000 0.00000 -0.01017 -0.01016 -0.56051 D46 -2.72528 0.00000 0.00000 -0.01039 -0.01039 -2.73567 D47 -2.96114 0.00000 0.00000 -0.00767 -0.00768 -2.96881 D48 1.21339 0.00000 0.00000 -0.00699 -0.00699 1.20639 D49 -0.96154 0.00000 0.00000 -0.00722 -0.00722 -0.96876 D50 -1.16922 0.00000 0.00000 -0.00764 -0.00765 -1.17686 D51 3.00531 0.00000 0.00000 -0.00696 -0.00696 2.99834 D52 0.83038 0.00000 0.00000 -0.00719 -0.00719 0.82319 D53 0.00010 0.00000 0.00000 0.00602 0.00602 0.00612 D54 -1.91732 -0.00002 0.00000 0.00396 0.00396 -1.91336 D55 1.77313 -0.00001 0.00000 0.00243 0.00242 1.77556 D56 1.91768 0.00000 0.00000 0.00459 0.00459 1.92227 D57 0.00027 -0.00001 0.00000 0.00253 0.00253 0.00280 D58 -2.59247 0.00000 0.00000 0.00100 0.00099 -2.59148 D59 -1.77290 0.00000 0.00000 0.00259 0.00259 -1.77031 D60 2.59287 -0.00001 0.00000 0.00053 0.00053 2.59340 D61 0.00013 0.00000 0.00000 -0.00100 -0.00100 -0.00087 D62 2.16176 0.00000 0.00000 -0.00236 -0.00237 2.15939 D63 0.18847 -0.00001 0.00000 -0.00286 -0.00285 0.18561 D64 -2.47064 -0.00001 0.00000 -0.00079 -0.00079 -2.47143 D65 -2.16206 0.00000 0.00000 -0.00126 -0.00125 -2.16331 D66 -0.18879 0.00001 0.00000 -0.00144 -0.00144 -0.19022 D67 2.47028 0.00000 0.00000 0.00036 0.00036 2.47064 D68 -0.00012 0.00000 0.00000 0.01320 0.01320 0.01308 D69 2.09727 0.00000 0.00000 0.01404 0.01403 2.11130 D70 -2.16736 0.00000 0.00000 0.01368 0.01369 -2.15367 D71 -2.09750 0.00000 0.00000 0.01424 0.01424 -2.08326 D72 -0.00011 0.00000 0.00000 0.01508 0.01508 0.01497 D73 2.01845 0.00000 0.00000 0.01472 0.01473 2.03318 D74 2.16713 0.00000 0.00000 0.01389 0.01389 2.18102 D75 -2.01867 0.00000 0.00000 0.01473 0.01473 -2.00394 D76 -0.00011 0.00000 0.00000 0.01438 0.01438 0.01427 D77 -0.30376 0.00001 0.00000 0.00199 0.00199 -0.30177 D78 1.78102 -0.00002 0.00000 0.00156 0.00155 1.78257 D79 -2.37803 -0.00001 0.00000 0.00128 0.00128 -2.37674 D80 0.30387 -0.00001 0.00000 -0.00030 -0.00030 0.30357 D81 -1.78086 -0.00001 0.00000 -0.00009 -0.00009 -1.78095 D82 2.37855 -0.00002 0.00000 -0.00061 -0.00061 2.37793 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.023886 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-3.775144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111249 -1.367259 0.359700 2 6 0 -0.787700 -0.705825 1.530059 3 6 0 -0.783007 0.705595 1.528307 4 6 0 -1.104583 1.365564 0.356420 5 6 0 0.715038 0.688480 -0.873717 6 6 0 0.718107 -0.694909 -0.868179 7 1 0 -0.964694 2.444105 0.302519 8 1 0 -0.976431 -2.446613 0.308620 9 6 0 -2.117311 0.779223 -0.605232 10 1 0 -3.113256 1.136952 -0.309716 11 6 0 -2.113900 -0.778393 -0.610867 12 1 0 -1.954111 1.175964 -1.616234 13 1 0 -3.112517 -1.142639 -0.332899 14 1 0 -1.934555 -1.167488 -1.622240 15 1 0 -0.323352 -1.245966 2.351263 16 1 0 -0.313735 1.244658 2.347399 17 8 0 1.778884 1.146762 -0.099838 18 8 0 1.781839 -1.141256 -0.087664 19 1 0 0.385867 1.338257 -1.673065 20 1 0 0.391682 -1.354225 -1.660704 21 6 0 2.578894 0.004512 0.173469 22 1 0 3.466924 0.001798 -0.483323 23 1 0 2.878350 0.010924 1.225207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382722 0.000000 3 C 2.402105 1.411428 0.000000 4 C 2.732833 2.401769 1.382856 0.000000 5 C 3.013753 3.159184 2.830928 2.298412 0.000000 6 C 2.303538 2.831805 3.155614 3.011210 1.383403 7 H 3.814609 3.385298 2.134944 1.088910 2.699491 8 H 1.088940 2.134919 3.385478 3.814630 3.753371 9 C 2.559422 2.921079 2.517495 1.514658 2.846493 10 H 3.275244 3.491248 2.999076 2.128560 3.895518 11 C 1.514620 2.519452 2.923963 2.559476 3.197452 12 H 3.329072 3.847182 3.388344 2.156156 2.813064 13 H 2.129606 3.011012 3.508086 3.286037 4.277342 14 H 2.155419 3.386060 3.841933 3.319684 3.320429 15 H 2.145184 1.087082 2.167286 3.377841 3.901389 16 H 3.377734 2.167272 1.087068 2.145707 3.426850 17 O 3.858024 3.560336 3.067372 2.927529 1.393083 18 O 2.936183 3.067435 3.549740 3.848738 2.259176 19 H 3.700447 3.976875 3.466311 2.518132 1.081444 20 H 2.518135 3.462995 3.973983 3.702006 2.212815 21 C 3.941268 3.698496 3.691813 3.931150 2.244632 22 H 4.852286 4.759860 4.754356 4.843935 2.863008 23 H 4.308757 3.747877 3.738980 4.295764 3.089415 6 7 8 9 10 6 C 0.000000 7 H 3.749102 0.000000 8 H 2.706434 4.890736 0.000000 9 C 3.206525 2.219092 3.541575 0.000000 10 H 4.283332 2.588397 4.217855 1.098729 0.000000 11 C 2.844898 3.541107 2.218615 1.557629 2.181272 12 H 3.346715 2.503746 4.217107 1.098254 1.747034 13 H 3.893670 4.228668 2.583555 2.181319 2.279709 14 H 2.797956 4.205821 2.506469 2.203948 2.902154 15 H 3.428281 4.269110 2.457734 4.007561 4.532403 16 H 3.894427 2.458446 4.268637 3.491067 3.861241 17 O 2.259944 3.061407 4.546531 3.945991 4.896650 18 O 1.392823 4.533266 3.077183 4.377155 5.403841 19 H 2.211784 2.636256 4.484214 2.778252 3.760731 20 H 1.081363 4.485678 2.635011 3.458419 4.507296 21 C 2.244270 4.304102 4.320488 4.822956 5.823784 22 H 2.861732 5.120709 5.134715 5.639409 6.679632 23 H 3.089841 4.641197 4.662506 5.375632 6.286753 11 12 13 14 15 11 C 0.000000 12 H 2.203589 0.000000 13 H 1.098716 2.892192 0.000000 14 H 1.098379 2.343541 1.746600 0.000000 15 H 3.492692 4.926069 3.872317 4.288457 0.000000 16 H 4.010569 4.290215 4.551523 4.919709 2.490645 17 O 4.372773 4.029338 5.405689 4.632828 4.019010 18 O 3.947429 4.654391 4.900496 4.020846 3.223532 19 H 3.443444 2.346288 4.493281 3.415509 4.834916 20 H 2.776992 3.450591 3.753297 2.334037 4.076625 21 C 4.821872 5.012333 5.827909 4.996937 3.837905 22 H 5.636539 5.661253 6.679926 5.642725 4.894690 23 H 5.377430 5.725713 6.296736 5.714951 3.619209 16 17 18 19 20 16 H 0.000000 17 O 3.221429 0.000000 18 O 4.001693 2.288052 0.000000 19 H 4.081952 2.110026 3.257333 0.000000 20 H 4.828736 3.258154 2.110059 2.692517 0.000000 21 C 3.825080 1.421073 1.419954 3.161951 3.161369 22 H 4.883756 2.075448 2.074278 3.562938 3.561199 23 H 3.601502 2.062691 2.062398 4.046513 4.046682 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093557 1.807091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108144 1.367354 0.281899 2 6 0 0.817033 0.711985 1.464128 3 6 0 0.810333 -0.699418 1.469278 4 6 0 1.097592 -1.365441 0.291913 5 6 0 -0.755276 -0.691439 -0.889315 6 6 0 -0.756266 0.691963 -0.890326 7 1 0 0.954733 -2.444011 0.247177 8 1 0 0.973429 2.446657 0.229491 9 6 0 2.083425 -0.785222 -0.700895 10 1 0 3.086860 -1.143060 -0.432054 11 6 0 2.082019 0.772353 -0.713900 12 1 0 1.891039 -1.186515 -1.704944 13 1 0 3.088628 1.136394 -0.466137 14 1 0 1.874574 1.156909 -1.721630 15 1 0 0.376937 1.256731 2.295581 16 1 0 0.363755 -1.233865 2.303934 17 8 0 -1.797359 -1.144416 -0.083364 18 8 0 -1.796790 1.143636 -0.082083 19 1 0 -0.449833 -1.345511 -1.694558 20 1 0 -0.451556 1.347005 -1.694949 21 6 0 -2.587700 0.000339 0.207059 22 1 0 -3.494014 0.001284 -0.424270 23 1 0 -2.857186 -0.000618 1.266891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535180 0.9990697 0.9274286 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1488422059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001782 -0.000006 0.000504 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584860 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000026740 0.000028122 -0.000012034 2 6 -0.000017474 -0.000008524 -0.000016929 3 6 0.000020166 0.000004605 -0.000003334 4 6 -0.000025784 -0.000009453 0.000020540 5 6 -0.000039103 0.000052804 -0.000011640 6 6 0.000104307 0.000008755 0.000073904 7 1 -0.000005642 0.000002246 -0.000007723 8 1 0.000010816 0.000002449 0.000005793 9 6 0.000003100 -0.000001693 0.000000101 10 1 -0.000003470 0.000006427 -0.000021107 11 6 -0.000005485 -0.000021698 0.000009746 12 1 0.000019235 0.000000045 -0.000000303 13 1 0.000001237 0.000000530 0.000012957 14 1 -0.000016724 -0.000004661 -0.000004403 15 1 -0.000003669 0.000000842 0.000001506 16 1 -0.000004328 0.000002164 0.000002770 17 8 0.000163487 -0.000288160 -0.000014946 18 8 -0.000233653 -0.000257236 -0.000012763 19 1 -0.000005995 0.000019807 0.000009891 20 1 0.000006358 0.000020147 -0.000010890 21 6 -0.000010353 0.000421641 -0.000041296 22 1 0.000019111 0.000064835 0.000019876 23 1 -0.000002876 -0.000043995 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421641 RMS 0.000080359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263076 RMS 0.000033362 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00042 0.00229 0.00365 0.00535 Eigenvalues --- 0.01346 0.01442 0.01494 0.01602 0.02297 Eigenvalues --- 0.02430 0.02547 0.02817 0.03215 0.03509 Eigenvalues --- 0.03629 0.04078 0.04362 0.04661 0.05169 Eigenvalues --- 0.05194 0.05461 0.07040 0.07201 0.07504 Eigenvalues --- 0.07517 0.07956 0.08525 0.09187 0.09514 Eigenvalues --- 0.09692 0.10181 0.10659 0.11016 0.11803 Eigenvalues --- 0.11868 0.12661 0.14571 0.18608 0.18954 Eigenvalues --- 0.23266 0.25511 0.25843 0.25892 0.28660 Eigenvalues --- 0.29227 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31978 0.32755 0.33979 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37358 0.38793 0.39106 Eigenvalues --- 0.41578 0.41613 0.43841 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56470 -0.55949 0.17584 -0.17178 -0.15768 D64 R12 D5 D31 D55 1 0.15418 0.12351 -0.11827 0.11647 0.11317 RFO step: Lambda0=7.555309156D-10 Lambda=-3.46618269D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00598921 RMS(Int)= 0.00002065 Iteration 2 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00002 0.00000 0.00020 0.00020 2.61317 R2 4.35306 -0.00001 0.00000 -0.00739 -0.00739 4.34567 R3 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R4 2.86222 0.00000 0.00000 0.00006 0.00006 2.86228 R5 2.66721 0.00000 0.00000 0.00000 0.00001 2.66722 R6 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R7 2.61322 0.00000 0.00000 -0.00024 -0.00023 2.61298 R8 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R9 4.34337 0.00001 0.00000 0.00746 0.00746 4.35083 R10 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R11 2.86229 0.00000 0.00000 -0.00010 -0.00010 2.86219 R12 2.61425 0.00001 0.00000 0.00001 0.00000 2.61426 R13 2.63255 -0.00002 0.00000 -0.00066 -0.00066 2.63189 R14 2.04363 0.00001 0.00000 -0.00012 -0.00012 2.04352 R15 2.63205 -0.00007 0.00000 0.00029 0.00029 2.63235 R16 2.04348 -0.00001 0.00000 0.00012 0.00012 2.04360 R17 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94349 0.00001 0.00000 0.00008 0.00008 2.94357 R19 2.07540 0.00000 0.00000 0.00014 0.00014 2.07554 R20 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R21 2.07563 0.00000 0.00000 -0.00013 -0.00013 2.07551 R22 2.68544 -0.00026 0.00000 -0.00057 -0.00056 2.68487 R23 2.68332 0.00025 0.00000 0.00060 0.00060 2.68392 R24 2.08725 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06652 0.00000 0.00000 0.00003 0.00003 2.06655 A1 1.69686 0.00000 0.00000 0.00221 0.00222 1.69907 A2 2.07702 0.00000 0.00000 -0.00012 -0.00012 2.07691 A3 2.10750 0.00000 0.00000 -0.00172 -0.00173 2.10576 A4 1.73755 0.00000 0.00000 -0.00163 -0.00163 1.73593 A5 1.64152 0.00001 0.00000 0.00309 0.00308 1.64460 A6 2.02335 0.00000 0.00000 0.00029 0.00030 2.02365 A7 2.06926 0.00000 0.00000 -0.00049 -0.00050 2.06877 A8 2.09632 0.00000 0.00000 0.00044 0.00044 2.09676 A9 2.09023 0.00000 0.00000 0.00003 0.00004 2.09026 A10 2.06863 0.00000 0.00000 0.00046 0.00045 2.06909 A11 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A12 2.09701 0.00000 0.00000 -0.00041 -0.00041 2.09659 A13 1.70002 0.00000 0.00000 -0.00209 -0.00209 1.69793 A14 2.07691 0.00000 0.00000 0.00008 0.00008 2.07699 A15 2.10455 0.00000 0.00000 0.00183 0.00182 2.10637 A16 1.73512 0.00000 0.00000 0.00144 0.00145 1.73657 A17 1.64636 0.00000 0.00000 -0.00306 -0.00307 1.64329 A18 2.02405 0.00000 0.00000 -0.00034 -0.00033 2.02372 A19 1.86941 0.00000 0.00000 -0.00161 -0.00162 1.86779 A20 1.78273 0.00002 0.00000 0.00224 0.00224 1.78498 A21 1.54842 -0.00001 0.00000 -0.00305 -0.00305 1.54537 A22 1.90186 -0.00003 0.00000 -0.00007 -0.00007 1.90179 A23 2.21990 0.00002 0.00000 0.00124 0.00123 2.22113 A24 2.03241 0.00001 0.00000 0.00040 0.00040 2.03281 A25 1.86737 0.00000 0.00000 0.00162 0.00160 1.86898 A26 1.78674 -0.00002 0.00000 -0.00211 -0.00210 1.78464 A27 1.54377 0.00001 0.00000 0.00304 0.00304 1.54681 A28 1.90117 0.00003 0.00000 0.00017 0.00017 1.90134 A29 2.22194 -0.00002 0.00000 -0.00131 -0.00132 2.22062 A30 2.03293 -0.00001 0.00000 -0.00048 -0.00048 2.03245 A31 1.88522 0.00000 0.00000 0.00088 0.00089 1.88611 A32 1.96919 -0.00001 0.00000 0.00000 -0.00003 1.96916 A33 1.92331 0.00000 0.00000 -0.00065 -0.00064 1.92267 A34 1.90555 0.00000 0.00000 0.00005 0.00006 1.90562 A35 1.83866 0.00000 0.00000 -0.00049 -0.00050 1.83817 A36 1.93648 0.00001 0.00000 0.00021 0.00022 1.93670 A37 1.96917 0.00000 0.00000 0.00005 0.00001 1.96918 A38 1.88669 0.00000 0.00000 -0.00086 -0.00085 1.88584 A39 1.92221 0.00000 0.00000 0.00059 0.00060 1.92281 A40 1.90563 0.00000 0.00000 -0.00002 0.00000 1.90562 A41 1.93685 0.00000 0.00000 -0.00022 -0.00021 1.93664 A42 1.83788 0.00000 0.00000 0.00046 0.00046 1.83834 A43 1.84661 0.00008 0.00000 0.00045 0.00044 1.84705 A44 1.84748 -0.00008 0.00000 -0.00003 -0.00003 1.84745 A45 1.87257 0.00000 0.00000 0.00006 0.00006 1.87263 A46 1.91796 -0.00004 0.00000 -0.00003 -0.00003 1.91793 A47 1.91178 0.00003 0.00000 0.00015 0.00015 1.91193 A48 1.91767 0.00007 0.00000 0.00026 0.00026 1.91794 A49 1.91273 -0.00004 0.00000 -0.00024 -0.00024 1.91249 A50 1.93024 -0.00001 0.00000 -0.00019 -0.00019 1.93005 D1 1.15082 0.00001 0.00000 0.00189 0.00188 1.15270 D2 -1.74104 0.00000 0.00000 0.00198 0.00198 -1.73907 D3 2.98626 0.00000 0.00000 0.00128 0.00129 2.98754 D4 0.09440 0.00000 0.00000 0.00138 0.00138 0.09578 D5 -0.57893 -0.00001 0.00000 -0.00276 -0.00276 -0.58169 D6 2.81240 -0.00001 0.00000 -0.00267 -0.00266 2.80973 D7 -1.00179 -0.00001 0.00000 0.00593 0.00593 -0.99586 D8 0.99619 0.00002 0.00000 0.00581 0.00581 1.00200 D9 3.03453 0.00001 0.00000 0.00586 0.00586 3.04039 D10 -3.11588 0.00000 0.00000 0.00585 0.00585 -3.11003 D11 -1.11791 0.00002 0.00000 0.00574 0.00574 -1.11217 D12 0.92043 0.00001 0.00000 0.00578 0.00578 0.92621 D13 1.12250 0.00000 0.00000 0.00512 0.00512 1.12763 D14 3.12048 0.00002 0.00000 0.00501 0.00501 3.12549 D15 -1.12437 0.00001 0.00000 0.00506 0.00505 -1.11932 D16 0.54037 0.00001 0.00000 0.01200 0.01200 0.55237 D17 -1.56869 0.00001 0.00000 0.01258 0.01258 -1.55611 D18 2.71514 0.00001 0.00000 0.01219 0.01219 2.72733 D19 -1.22038 0.00000 0.00000 0.00780 0.00780 -1.21257 D20 2.95375 0.00000 0.00000 0.00838 0.00838 2.96213 D21 0.95440 0.00000 0.00000 0.00799 0.00800 0.96239 D22 -3.01244 0.00000 0.00000 0.00799 0.00799 -3.00445 D23 1.16168 0.00000 0.00000 0.00857 0.00857 1.17026 D24 -0.83767 0.00000 0.00000 0.00819 0.00819 -0.82948 D25 0.00194 0.00000 0.00000 -0.00180 -0.00180 0.00014 D26 -2.89112 0.00000 0.00000 -0.00193 -0.00193 -2.89305 D27 2.89470 0.00000 0.00000 -0.00184 -0.00184 2.89286 D28 0.00164 0.00000 0.00000 -0.00196 -0.00196 -0.00033 D29 -1.15388 0.00000 0.00000 0.00190 0.00190 -1.15198 D30 -2.98835 0.00000 0.00000 0.00145 0.00145 -2.98690 D31 0.58291 0.00000 0.00000 -0.00261 -0.00262 0.58029 D32 1.73819 0.00000 0.00000 0.00208 0.00209 1.74028 D33 -0.09628 0.00000 0.00000 0.00163 0.00163 -0.09465 D34 -2.80821 0.00000 0.00000 -0.00242 -0.00243 -2.81064 D35 0.99122 0.00000 0.00000 0.00595 0.00594 0.99716 D36 -1.00655 0.00002 0.00000 0.00566 0.00566 -1.00089 D37 -3.04510 0.00001 0.00000 0.00576 0.00577 -3.03933 D38 3.10545 -0.00001 0.00000 0.00583 0.00582 3.11128 D39 1.10769 0.00002 0.00000 0.00554 0.00554 1.11323 D40 -0.93087 0.00001 0.00000 0.00564 0.00565 -0.92522 D41 -1.13153 -0.00001 0.00000 0.00504 0.00504 -1.12650 D42 -3.12930 0.00002 0.00000 0.00475 0.00475 -3.12455 D43 1.11533 0.00001 0.00000 0.00485 0.00486 1.12019 D44 1.54746 0.00001 0.00000 0.01254 0.01254 1.56000 D45 -0.56051 0.00001 0.00000 0.01187 0.01187 -0.54864 D46 -2.73567 0.00001 0.00000 0.01210 0.01210 -2.72356 D47 -2.96881 0.00000 0.00000 0.00854 0.00853 -2.96028 D48 1.20639 0.00001 0.00000 0.00787 0.00786 1.21426 D49 -0.96876 0.00000 0.00000 0.00810 0.00810 -0.96066 D50 -1.17686 0.00000 0.00000 0.00852 0.00852 -1.16835 D51 2.99834 0.00000 0.00000 0.00785 0.00785 3.00620 D52 0.82319 0.00000 0.00000 0.00808 0.00808 0.83127 D53 0.00612 0.00000 0.00000 -0.00693 -0.00693 -0.00081 D54 -1.91336 0.00001 0.00000 -0.00536 -0.00536 -1.91872 D55 1.77556 0.00000 0.00000 -0.00211 -0.00212 1.77344 D56 1.92227 0.00001 0.00000 -0.00516 -0.00516 1.91711 D57 0.00280 0.00002 0.00000 -0.00359 -0.00359 -0.00079 D58 -2.59148 0.00001 0.00000 -0.00034 -0.00035 -2.59182 D59 -1.77031 0.00000 0.00000 -0.00207 -0.00206 -1.77237 D60 2.59340 0.00002 0.00000 -0.00050 -0.00049 2.59291 D61 -0.00087 0.00000 0.00000 0.00275 0.00275 0.00188 D62 2.15939 0.00001 0.00000 0.00114 0.00113 2.16052 D63 0.18561 0.00001 0.00000 0.00194 0.00194 0.18755 D64 -2.47143 0.00001 0.00000 -0.00110 -0.00110 -2.47253 D65 -2.16331 0.00000 0.00000 0.00294 0.00295 -2.16037 D66 -0.19022 0.00000 0.00000 0.00384 0.00384 -0.18639 D67 2.47064 0.00000 0.00000 0.00066 0.00066 2.47130 D68 0.01308 -0.00001 0.00000 -0.01534 -0.01534 -0.00226 D69 2.11130 -0.00001 0.00000 -0.01641 -0.01641 2.09489 D70 -2.15367 -0.00001 0.00000 -0.01598 -0.01598 -2.16965 D71 -2.08326 -0.00001 0.00000 -0.01649 -0.01649 -2.09974 D72 0.01497 -0.00001 0.00000 -0.01755 -0.01755 -0.00259 D73 2.03318 -0.00001 0.00000 -0.01713 -0.01712 2.01606 D74 2.18102 -0.00001 0.00000 -0.01604 -0.01604 2.16497 D75 -2.00394 -0.00001 0.00000 -0.01711 -0.01711 -2.02106 D76 0.01427 -0.00001 0.00000 -0.01668 -0.01668 -0.00241 D77 -0.30177 -0.00001 0.00000 0.00044 0.00044 -0.30133 D78 1.78257 0.00005 0.00000 0.00077 0.00077 1.78335 D79 -2.37674 0.00003 0.00000 0.00061 0.00061 -2.37613 D80 0.30357 0.00001 0.00000 -0.00267 -0.00267 0.30090 D81 -1.78095 0.00002 0.00000 -0.00282 -0.00282 -1.78377 D82 2.37793 0.00002 0.00000 -0.00259 -0.00259 2.37534 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.027696 0.001800 NO RMS Displacement 0.005989 0.001200 NO Predicted change in Energy=-1.741672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106291 -1.366106 0.358676 2 6 0 -0.784292 -0.704580 1.529536 3 6 0 -0.785763 0.706850 1.528708 4 6 0 -1.109229 1.366667 0.357401 5 6 0 0.716738 0.691527 -0.871786 6 6 0 0.716286 -0.691878 -0.870926 7 1 0 -0.972626 2.445680 0.304235 8 1 0 -0.968060 -2.444977 0.306757 9 6 0 -2.115852 0.777621 -0.608911 10 1 0 -3.113584 1.138767 -0.323769 11 6 0 -2.115437 -0.780047 -0.606897 12 1 0 -1.943609 1.169330 -1.620457 13 1 0 -3.112224 -1.140988 -0.318242 14 1 0 -1.945422 -1.174213 -1.617844 15 1 0 -0.316714 -1.243254 2.349857 16 1 0 -0.319562 1.247427 2.348576 17 8 0 1.780338 1.144273 -0.094941 18 8 0 1.780555 -1.143844 -0.094107 19 1 0 0.388281 1.345863 -1.667619 20 1 0 0.388761 -1.346582 -1.666897 21 6 0 2.578605 0.000075 0.173726 22 1 0 3.467650 -0.000155 -0.481691 23 1 0 2.876634 0.000765 1.225905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382828 0.000000 3 C 2.401845 1.411431 0.000000 4 C 2.732774 2.401988 1.382732 0.000000 5 C 3.011864 3.157302 2.831981 2.302361 0.000000 6 C 2.299629 2.830921 3.157662 3.013121 1.383405 7 H 3.814517 3.385406 2.134897 1.088925 2.704446 8 H 1.088930 2.134934 3.385323 3.814594 3.750356 9 C 2.559492 2.922829 2.518643 1.514604 2.846064 10 H 3.281667 3.501181 3.006156 2.129172 3.895088 11 C 1.514651 2.518330 2.922277 2.559435 3.202641 12 H 3.323627 3.844218 3.386995 2.155703 2.804683 13 H 2.129005 3.003998 3.498307 3.279759 4.280826 14 H 2.155828 3.387445 3.844996 3.325190 3.335369 15 H 2.145537 1.087072 2.167302 3.377817 3.897485 16 H 3.377750 2.167287 1.087083 2.145359 3.428363 17 O 3.852324 3.554506 3.067972 2.933201 1.392736 18 O 2.930579 3.067183 3.555923 3.854527 2.259442 19 H 3.700593 3.975053 3.464566 2.518665 1.081383 20 H 2.517639 3.464881 3.975925 3.701821 2.212162 21 C 3.934351 3.693756 3.695196 3.937185 2.244493 22 H 4.846955 4.756076 4.757424 4.849752 2.863235 23 H 4.299315 3.740599 3.742111 4.301986 3.089111 6 7 8 9 10 6 C 0.000000 7 H 3.752026 0.000000 8 H 2.701355 4.890660 0.000000 9 C 3.201419 2.218834 3.541329 0.000000 10 H 4.280017 2.585752 4.224222 1.098727 0.000000 11 C 2.845372 3.541398 2.218835 1.557670 2.181354 12 H 3.331806 2.505258 4.210589 1.098330 1.746761 13 H 3.894182 4.222505 2.586204 2.181354 2.279761 14 H 2.806283 4.212404 2.504829 2.203780 2.896396 15 H 3.427033 4.268844 2.458180 4.009382 4.543653 16 H 3.898599 2.457973 4.268890 3.492006 3.867789 17 O 2.259604 3.071126 4.538478 3.947011 4.899272 18 O 1.392978 4.541296 3.067332 4.374818 5.405151 19 H 2.212395 2.636261 4.484227 2.777488 3.756578 20 H 1.081425 4.485531 2.634909 3.450312 4.499708 21 C 2.244621 4.313844 4.309851 4.822346 5.826245 22 H 2.863561 5.129897 5.125849 5.638848 6.680922 23 H 3.089264 4.652299 4.648458 5.375404 6.291204 11 12 13 14 15 11 C 0.000000 12 H 2.203838 0.000000 13 H 1.098720 2.898101 0.000000 14 H 1.098310 2.343545 1.746853 0.000000 15 H 3.491756 4.922474 3.865759 4.289535 0.000000 16 H 4.008820 4.289155 4.540419 4.923439 2.490683 17 O 4.375177 4.024377 5.404577 4.644987 4.009359 18 O 3.946397 4.642188 4.897911 4.025618 3.222016 19 H 3.451554 2.339038 4.500975 3.435030 4.831217 20 H 2.777691 3.431022 3.757397 2.341052 4.079545 21 C 4.822031 5.003665 5.824911 5.005546 3.829398 22 H 5.638685 5.652097 6.680042 5.654255 4.887164 23 H 5.374904 5.718571 6.289229 5.720114 3.606705 16 17 18 19 20 16 H 0.000000 17 O 3.223507 0.000000 18 O 4.011903 2.288118 0.000000 19 H 4.079283 2.109924 3.257761 0.000000 20 H 4.832662 3.257591 2.109943 2.692445 0.000000 21 C 3.832131 1.420774 1.420271 3.162153 3.161771 22 H 4.889770 2.075166 2.074737 3.563804 3.563304 23 H 3.609740 2.062549 2.062511 4.046438 4.046376 21 22 23 21 C 0.000000 22 H 1.104524 0.000000 23 H 1.093573 1.806982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101239 1.366198 0.287666 2 6 0 0.812743 0.704634 1.467206 3 6 0 0.814285 -0.706796 1.466313 4 6 0 1.104323 -1.366574 0.286263 5 6 0 -0.755938 -0.691541 -0.890439 6 6 0 -0.755555 0.691864 -0.889569 7 1 0 0.966335 -2.445596 0.236989 8 1 0 0.961513 2.445061 0.239721 9 6 0 2.082993 -0.777446 -0.708302 10 1 0 3.088461 -1.138528 -0.451682 11 6 0 2.082530 0.780223 -0.706251 12 1 0 1.882052 -1.169151 -1.714541 13 1 0 3.087106 1.141226 -0.446080 14 1 0 1.883781 1.174392 -1.711942 15 1 0 0.368669 1.243264 2.300514 16 1 0 0.371647 -1.247417 2.299110 17 8 0 -1.796964 -1.144371 -0.083641 18 8 0 -1.797311 1.143747 -0.082764 19 1 0 -0.450223 -1.345842 -1.695310 20 1 0 -0.450864 1.346602 -1.694530 21 6 0 -2.587336 -0.000231 0.207659 22 1 0 -3.494678 -0.000051 -0.422187 23 1 0 -2.855294 -0.000956 1.267894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534038 0.9991044 0.9274765 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1511397761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002117 0.000008 -0.000659 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586424 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006862 -0.000005190 0.000009110 2 6 0.000003359 0.000001769 -0.000008193 3 6 -0.000004487 0.000000105 0.000002894 4 6 0.000013145 -0.000007212 -0.000012288 5 6 -0.000040077 0.000020108 0.000006424 6 6 0.000037401 0.000016994 0.000005080 7 1 -0.000001546 0.000000547 -0.000000401 8 1 0.000000242 0.000000587 0.000000623 9 6 -0.000000445 -0.000002706 -0.000001554 10 1 -0.000000329 -0.000001196 0.000000560 11 6 -0.000001563 0.000005321 0.000000483 12 1 -0.000001819 0.000000945 -0.000000843 13 1 -0.000000439 -0.000000544 -0.000004467 14 1 0.000003219 0.000000862 -0.000001704 15 1 -0.000004208 -0.000000791 0.000001383 16 1 -0.000000617 -0.000000489 -0.000000448 17 8 0.000051761 -0.000092444 -0.000005559 18 8 -0.000056617 -0.000091219 0.000008094 19 1 0.000009227 0.000003409 -0.000001715 20 1 -0.000005276 0.000003813 0.000002572 21 6 0.000003839 0.000137837 -0.000004867 22 1 0.000002559 0.000024669 0.000003536 23 1 -0.000000469 -0.000015173 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137837 RMS 0.000026212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086059 RMS 0.000010971 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00061 0.00256 0.00355 0.00499 Eigenvalues --- 0.01345 0.01441 0.01492 0.01603 0.02296 Eigenvalues --- 0.02435 0.02547 0.02809 0.03213 0.03500 Eigenvalues --- 0.03628 0.04078 0.04362 0.04657 0.05161 Eigenvalues --- 0.05195 0.05452 0.06979 0.07197 0.07503 Eigenvalues --- 0.07510 0.07958 0.08525 0.09179 0.09517 Eigenvalues --- 0.09798 0.10184 0.10658 0.11045 0.11803 Eigenvalues --- 0.11868 0.12669 0.14572 0.18616 0.18942 Eigenvalues --- 0.23370 0.25505 0.25852 0.25893 0.28657 Eigenvalues --- 0.29262 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31967 0.32756 0.33981 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37380 0.38793 0.39111 Eigenvalues --- 0.41579 0.41612 0.43840 Eigenvectors required to have negative eigenvalues: R2 R9 D58 D60 D67 1 -0.56310 -0.56098 0.17519 -0.17261 -0.15613 D64 R12 D5 D31 D45 1 0.15375 0.12336 -0.11765 0.11721 -0.11179 RFO step: Lambda0=4.848432697D-10 Lambda=-2.75516090D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093904 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00001 0.00000 -0.00011 -0.00011 2.61305 R2 4.34567 0.00001 0.00000 0.00262 0.00262 4.34829 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86228 0.00000 0.00000 -0.00004 -0.00004 2.86224 R5 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R6 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R7 2.61298 0.00000 0.00000 0.00008 0.00008 2.61306 R8 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R9 4.35083 -0.00001 0.00000 -0.00247 -0.00247 4.34836 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86219 0.00000 0.00000 0.00005 0.00005 2.86224 R12 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61424 R13 2.63189 0.00000 0.00000 0.00023 0.00023 2.63212 R14 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R15 2.63235 0.00000 0.00000 -0.00024 -0.00024 2.63211 R16 2.04360 0.00000 0.00000 -0.00004 -0.00004 2.04355 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R19 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R20 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R21 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R22 2.68487 -0.00008 0.00000 -0.00063 -0.00063 2.68424 R23 2.68392 0.00009 0.00000 0.00063 0.00063 2.68455 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 1.69907 0.00000 0.00000 -0.00058 -0.00058 1.69849 A2 2.07691 0.00000 0.00000 0.00004 0.00004 2.07695 A3 2.10576 0.00000 0.00000 0.00035 0.00035 2.10611 A4 1.73593 0.00000 0.00000 0.00031 0.00031 1.73623 A5 1.64460 0.00000 0.00000 -0.00072 -0.00072 1.64388 A6 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A7 2.06877 0.00000 0.00000 0.00018 0.00017 2.06894 A8 2.09676 0.00000 0.00000 -0.00009 -0.00009 2.09667 A9 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A10 2.06909 0.00000 0.00000 -0.00016 -0.00016 2.06892 A11 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A12 2.09659 0.00000 0.00000 0.00010 0.00010 2.09669 A13 1.69793 0.00000 0.00000 0.00056 0.00056 1.69849 A14 2.07699 0.00000 0.00000 -0.00005 -0.00005 2.07695 A15 2.10637 0.00000 0.00000 -0.00034 -0.00034 2.10603 A16 1.73657 0.00000 0.00000 -0.00028 -0.00028 1.73629 A17 1.64329 0.00000 0.00000 0.00070 0.00070 1.64400 A18 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A19 1.86779 0.00000 0.00000 0.00060 0.00060 1.86839 A20 1.78498 0.00001 0.00000 -0.00017 -0.00017 1.78480 A21 1.54537 0.00000 0.00000 0.00077 0.00077 1.54614 A22 1.90179 -0.00001 0.00000 -0.00027 -0.00027 1.90152 A23 2.22113 0.00001 0.00000 -0.00023 -0.00023 2.22090 A24 2.03281 0.00000 0.00000 -0.00019 -0.00019 2.03262 A25 1.86898 0.00000 0.00000 -0.00061 -0.00061 1.86837 A26 1.78464 0.00000 0.00000 0.00020 0.00020 1.78484 A27 1.54681 0.00000 0.00000 -0.00083 -0.00083 1.54598 A28 1.90134 0.00001 0.00000 0.00026 0.00026 1.90160 A29 2.22062 0.00000 0.00000 0.00025 0.00025 2.22087 A30 2.03245 0.00000 0.00000 0.00021 0.00021 2.03266 A31 1.88611 0.00000 0.00000 -0.00017 -0.00017 1.88594 A32 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A33 1.92267 0.00000 0.00000 0.00009 0.00009 1.92276 A34 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A35 1.83817 0.00000 0.00000 0.00009 0.00009 1.83826 A36 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.88584 0.00000 0.00000 0.00017 0.00017 1.88600 A39 1.92281 0.00000 0.00000 -0.00009 -0.00009 1.92272 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A41 1.93664 0.00000 0.00000 0.00002 0.00003 1.93666 A42 1.83834 0.00000 0.00000 -0.00010 -0.00010 1.83824 A43 1.84705 0.00003 0.00000 0.00023 0.00023 1.84729 A44 1.84745 -0.00003 0.00000 -0.00029 -0.00029 1.84716 A45 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87261 A46 1.91793 -0.00002 0.00000 0.00001 0.00001 1.91793 A47 1.91193 0.00001 0.00000 0.00036 0.00036 1.91229 A48 1.91794 0.00002 0.00000 0.00005 0.00005 1.91798 A49 1.91249 -0.00001 0.00000 -0.00038 -0.00038 1.91211 A50 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93003 D1 1.15270 0.00000 0.00000 -0.00036 -0.00036 1.15234 D2 -1.73907 0.00000 0.00000 -0.00064 -0.00064 -1.73970 D3 2.98754 0.00000 0.00000 -0.00034 -0.00034 2.98720 D4 0.09578 0.00000 0.00000 -0.00062 -0.00062 0.09516 D5 -0.58169 0.00000 0.00000 0.00078 0.00078 -0.58090 D6 2.80973 0.00000 0.00000 0.00051 0.00051 2.81024 D7 -0.99586 0.00000 0.00000 -0.00075 -0.00075 -0.99660 D8 1.00200 0.00000 0.00000 -0.00060 -0.00060 1.00140 D9 3.04039 0.00000 0.00000 -0.00057 -0.00057 3.03982 D10 -3.11003 0.00000 0.00000 -0.00071 -0.00071 -3.11074 D11 -1.11217 0.00000 0.00000 -0.00057 -0.00057 -1.11274 D12 0.92621 0.00000 0.00000 -0.00053 -0.00053 0.92568 D13 1.12763 0.00000 0.00000 -0.00063 -0.00063 1.12700 D14 3.12549 0.00000 0.00000 -0.00048 -0.00048 3.12500 D15 -1.11932 0.00000 0.00000 -0.00045 -0.00045 -1.11976 D16 0.55237 0.00000 0.00000 -0.00218 -0.00218 0.55019 D17 -1.55611 0.00000 0.00000 -0.00229 -0.00229 -1.55840 D18 2.72733 0.00000 0.00000 -0.00222 -0.00222 2.72511 D19 -1.21257 0.00000 0.00000 -0.00111 -0.00111 -1.21368 D20 2.96213 0.00000 0.00000 -0.00122 -0.00122 2.96091 D21 0.96239 0.00000 0.00000 -0.00115 -0.00115 0.96125 D22 -3.00445 0.00000 0.00000 -0.00108 -0.00108 -3.00553 D23 1.17026 0.00000 0.00000 -0.00120 -0.00120 1.16906 D24 -0.82948 0.00000 0.00000 -0.00112 -0.00112 -0.83061 D25 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D26 -2.89305 0.00000 0.00000 0.00012 0.00012 -2.89293 D27 2.89286 0.00000 0.00000 0.00017 0.00017 2.89304 D28 -0.00033 0.00000 0.00000 0.00038 0.00038 0.00006 D29 -1.15198 0.00000 0.00000 -0.00037 -0.00037 -1.15235 D30 -2.98690 0.00000 0.00000 -0.00038 -0.00038 -2.98728 D31 0.58029 0.00000 0.00000 0.00073 0.00073 0.58102 D32 1.74028 0.00000 0.00000 -0.00059 -0.00059 1.73969 D33 -0.09465 0.00000 0.00000 -0.00060 -0.00060 -0.09525 D34 -2.81064 0.00000 0.00000 0.00051 0.00051 -2.81013 D35 0.99716 0.00000 0.00000 -0.00075 -0.00075 0.99642 D36 -1.00089 0.00000 0.00000 -0.00061 -0.00061 -1.00149 D37 -3.03933 0.00000 0.00000 -0.00057 -0.00057 -3.03991 D38 3.11128 0.00000 0.00000 -0.00071 -0.00071 3.11057 D39 1.11323 0.00000 0.00000 -0.00057 -0.00057 1.11266 D40 -0.92522 0.00000 0.00000 -0.00054 -0.00054 -0.92576 D41 -1.12650 0.00000 0.00000 -0.00062 -0.00063 -1.12712 D42 -3.12455 0.00000 0.00000 -0.00048 -0.00048 -3.12503 D43 1.12019 0.00000 0.00000 -0.00045 -0.00045 1.11974 D44 1.56000 0.00000 0.00000 -0.00224 -0.00224 1.55777 D45 -0.54864 0.00000 0.00000 -0.00213 -0.00213 -0.55077 D46 -2.72356 0.00000 0.00000 -0.00217 -0.00217 -2.72574 D47 -2.96028 0.00000 0.00000 -0.00120 -0.00120 -2.96149 D48 1.21426 0.00000 0.00000 -0.00109 -0.00109 1.21317 D49 -0.96066 0.00000 0.00000 -0.00114 -0.00114 -0.96181 D50 -1.16835 0.00000 0.00000 -0.00116 -0.00116 -1.16950 D51 3.00620 0.00000 0.00000 -0.00105 -0.00105 3.00515 D52 0.83127 0.00000 0.00000 -0.00110 -0.00110 0.83018 D53 -0.00081 0.00000 0.00000 0.00092 0.00092 0.00011 D54 -1.91872 0.00000 0.00000 0.00086 0.00086 -1.91786 D55 1.77344 0.00000 0.00000 -0.00059 -0.00059 1.77284 D56 1.91711 0.00001 0.00000 0.00089 0.00089 1.91800 D57 -0.00079 0.00001 0.00000 0.00083 0.00083 0.00004 D58 -2.59182 0.00000 0.00000 -0.00062 -0.00062 -2.59245 D59 -1.77237 0.00000 0.00000 -0.00052 -0.00051 -1.77288 D60 2.59291 0.00000 0.00000 -0.00057 -0.00057 2.59234 D61 0.00188 -0.00001 0.00000 -0.00203 -0.00203 -0.00015 D62 2.16052 0.00000 0.00000 0.00005 0.00005 2.16058 D63 0.18755 0.00000 0.00000 -0.00045 -0.00045 0.18710 D64 -2.47253 0.00001 0.00000 0.00080 0.00080 -2.47173 D65 -2.16037 0.00000 0.00000 -0.00026 -0.00026 -2.16062 D66 -0.18639 0.00000 0.00000 -0.00075 -0.00075 -0.18713 D67 2.47130 0.00000 0.00000 0.00054 0.00054 2.47184 D68 -0.00226 0.00000 0.00000 0.00264 0.00264 0.00037 D69 2.09489 0.00000 0.00000 0.00284 0.00284 2.09774 D70 -2.16965 0.00000 0.00000 0.00274 0.00274 -2.16691 D71 -2.09974 0.00000 0.00000 0.00284 0.00284 -2.09690 D72 -0.00259 0.00000 0.00000 0.00305 0.00305 0.00046 D73 2.01606 0.00000 0.00000 0.00294 0.00294 2.01900 D74 2.16497 0.00000 0.00000 0.00275 0.00275 2.16772 D75 -2.02106 0.00000 0.00000 0.00296 0.00296 -2.01810 D76 -0.00241 0.00000 0.00000 0.00285 0.00285 0.00044 D77 -0.30133 0.00000 0.00000 -0.00003 -0.00003 -0.30135 D78 1.78335 0.00001 0.00000 0.00002 0.00002 1.78337 D79 -2.37613 0.00001 0.00000 0.00024 0.00024 -2.37589 D80 0.30090 0.00000 0.00000 0.00046 0.00046 0.30136 D81 -1.78377 0.00001 0.00000 0.00044 0.00044 -1.78333 D82 2.37534 0.00001 0.00000 0.00067 0.00067 2.37601 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004459 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-1.375181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107397 -1.366442 0.359096 2 6 0 -0.784908 -0.704784 1.529676 3 6 0 -0.785295 0.706650 1.528610 4 6 0 -1.108209 1.366339 0.357031 5 6 0 0.716309 0.691213 -0.871863 6 6 0 0.716779 -0.692185 -0.870716 7 1 0 -0.971138 2.445287 0.303689 8 1 0 -0.969661 -2.445384 0.307386 9 6 0 -2.115976 0.777748 -0.608407 10 1 0 -3.113344 1.138534 -0.321547 11 6 0 -2.115310 -0.779912 -0.607446 12 1 0 -1.945196 1.170137 -1.619925 13 1 0 -3.112493 -1.141215 -0.320602 14 1 0 -1.943748 -1.173396 -1.618411 15 1 0 -0.317937 -1.243663 2.350216 16 1 0 -0.318571 1.247020 2.348309 17 8 0 1.780105 1.144519 -0.095394 18 8 0 1.780822 -1.143578 -0.093479 19 1 0 0.388156 1.344980 -1.668318 20 1 0 0.388947 -1.347471 -1.666050 21 6 0 2.578694 0.001048 0.173633 22 1 0 3.467620 0.000839 -0.481953 23 1 0 2.876931 0.001936 1.225750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401921 1.411434 0.000000 4 C 2.732782 2.401909 1.382773 0.000000 5 C 3.012493 3.157507 2.831488 2.301053 0.000000 6 C 2.301017 2.831449 3.157488 3.012552 1.383398 7 H 3.814566 3.385361 2.134907 1.088927 2.702994 8 H 1.088927 2.134905 3.385366 3.814564 3.751182 9 C 2.559462 2.922506 2.518454 1.514630 2.845828 10 H 3.280549 3.499494 3.004899 2.129067 3.894764 11 C 1.514632 2.518512 2.922592 2.559465 3.201905 12 H 3.324555 3.844682 3.387250 2.155782 2.805811 13 H 2.129114 3.005270 3.500006 3.280879 4.280351 14 H 2.155757 3.387176 3.844520 3.324267 3.333168 15 H 2.145432 1.087078 2.167298 3.377784 3.898103 16 H 3.377780 2.167295 1.087077 2.145450 3.427741 17 O 3.853460 3.555287 3.067637 2.931937 1.392858 18 O 2.931945 3.067596 3.555204 3.853459 2.259541 19 H 3.701202 3.975522 3.464794 2.518254 1.081404 20 H 2.518060 3.464628 3.975439 3.701229 2.212268 21 C 3.935949 3.694708 3.694625 3.935849 2.244520 22 H 4.848464 4.756947 4.756870 4.848371 2.863277 23 H 4.300979 3.741776 3.741690 4.300885 3.089235 6 7 8 9 10 6 C 0.000000 7 H 3.751269 0.000000 8 H 2.702908 4.890673 0.000000 9 C 3.202189 2.218842 3.541369 0.000000 10 H 4.280533 2.586034 4.223198 1.098725 0.000000 11 C 2.845652 3.541356 2.218834 1.557661 2.181340 12 H 3.334017 2.505012 4.211673 1.098319 1.746813 13 H 3.894557 4.223522 2.585915 2.181352 2.279749 14 H 2.805178 4.211331 2.505093 2.203800 2.897383 15 H 3.427706 4.268875 2.458055 4.009052 4.541748 16 H 3.898023 2.458080 4.268857 3.491855 3.866608 17 O 2.259484 3.069300 4.539918 3.946790 4.898676 18 O 1.392852 4.539931 3.069291 4.375120 5.404896 19 H 2.212285 2.635748 4.484856 2.777740 3.757248 20 H 1.081402 4.484943 2.635465 3.451059 4.500439 21 C 2.244541 4.311905 4.312046 4.822321 5.825665 22 H 2.863309 5.127877 5.128014 5.638805 6.680506 23 H 3.089212 4.650569 4.650703 5.375420 6.290419 11 12 13 14 15 11 C 0.000000 12 H 2.203803 0.000000 13 H 1.098723 2.897097 0.000000 14 H 1.098323 2.343535 1.746799 0.000000 15 H 3.491902 4.923050 3.866950 4.289312 0.000000 16 H 4.009141 4.289371 4.542329 4.922854 2.490684 17 O 4.374916 4.025260 5.404888 4.643210 4.010761 18 O 3.946676 4.643977 4.898583 4.024764 3.222802 19 H 3.450791 2.340393 4.500227 3.432563 4.832003 20 H 2.777421 3.433468 3.756708 2.339667 4.079320 21 C 4.822205 5.004917 5.825688 5.004321 3.831095 22 H 5.638654 5.653389 6.680434 5.652722 4.888804 23 H 5.375348 5.719744 6.290564 5.719232 3.608756 16 17 18 19 20 16 H 0.000000 17 O 3.222830 0.000000 18 O 4.010578 2.288098 0.000000 19 H 4.079504 2.109928 3.257692 0.000000 20 H 4.831878 3.257652 2.109944 2.692452 0.000000 21 C 3.830901 1.420439 1.420605 3.161866 3.161950 22 H 4.888619 2.074883 2.075064 3.563323 3.563460 23 H 3.608546 2.062510 2.062529 4.046406 4.046415 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806977 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102834 1.366382 0.286993 2 6 0 0.813619 0.705678 1.466769 3 6 0 0.813576 -0.705757 1.466737 4 6 0 1.102815 -1.366400 0.286926 5 6 0 -0.755763 -0.691619 -0.890020 6 6 0 -0.755809 0.691779 -0.889883 7 1 0 0.963975 -2.445345 0.238307 8 1 0 0.963986 2.445328 0.238426 9 6 0 2.082851 -0.778821 -0.707249 10 1 0 3.087880 -1.139700 -0.448636 11 6 0 2.082652 0.778839 -0.707422 12 1 0 1.883228 -1.171898 -1.713204 13 1 0 3.087700 1.140049 -0.449354 14 1 0 1.882487 1.171636 -1.713383 15 1 0 0.370352 1.245299 2.299873 16 1 0 0.370228 -1.245385 2.299791 17 8 0 -1.797148 -1.144034 -0.083241 18 8 0 -1.797162 1.144064 -0.083000 19 1 0 -0.450605 -1.346068 -1.695011 20 1 0 -0.450570 1.346384 -1.694713 21 6 0 -2.587429 -0.000124 0.207569 22 1 0 -3.494661 -0.000125 -0.422442 23 1 0 -2.855589 -0.000152 1.267751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990770 0.9274513 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485269215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 -0.000009 0.000161 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001434 -0.000001126 -0.000004823 2 6 -0.000002562 0.000000015 0.000003022 3 6 0.000001560 -0.000000040 -0.000002298 4 6 -0.000001116 0.000000887 0.000002002 5 6 0.000001553 -0.000006032 -0.000000119 6 6 -0.000003090 -0.000006861 -0.000000318 7 1 0.000000847 -0.000000290 -0.000001731 8 1 -0.000001361 -0.000000201 0.000000280 9 6 0.000000374 -0.000000364 -0.000000192 10 1 0.000000504 0.000000727 -0.000002654 11 6 0.000000617 -0.000000903 -0.000001980 12 1 0.000002023 -0.000000509 -0.000000787 13 1 0.000000257 0.000000427 -0.000000635 14 1 -0.000000297 -0.000000596 -0.000000634 15 1 -0.000001178 0.000000295 -0.000000171 16 1 -0.000001663 0.000000381 0.000000276 17 8 -0.000015651 0.000037488 0.000006038 18 8 0.000020173 0.000036543 -0.000003703 19 1 -0.000001707 -0.000000895 0.000001581 20 1 0.000003007 -0.000001159 -0.000000527 21 6 0.000000814 -0.000052700 0.000004281 22 1 -0.000001375 -0.000010855 0.000001116 23 1 -0.000000298 0.000005767 0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052700 RMS 0.000009777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033547 RMS 0.000004401 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00029 0.00168 0.00363 0.00513 Eigenvalues --- 0.01346 0.01440 0.01491 0.01603 0.02294 Eigenvalues --- 0.02440 0.02549 0.02798 0.03213 0.03473 Eigenvalues --- 0.03625 0.04077 0.04362 0.04658 0.05154 Eigenvalues --- 0.05197 0.05446 0.06926 0.07196 0.07499 Eigenvalues --- 0.07508 0.07961 0.08525 0.09174 0.09511 Eigenvalues --- 0.09899 0.10204 0.10659 0.11080 0.11803 Eigenvalues --- 0.11868 0.12674 0.14572 0.18620 0.18933 Eigenvalues --- 0.23452 0.25504 0.25866 0.25892 0.28653 Eigenvalues --- 0.29282 0.29886 0.30410 0.31511 0.31912 Eigenvalues --- 0.31970 0.32756 0.33984 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37410 0.38793 0.39117 Eigenvalues --- 0.41578 0.41613 0.43840 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 -0.56250 -0.56135 0.17407 -0.17394 0.15377 D67 R12 D31 D5 D34 1 -0.15346 0.12315 0.11812 -0.11694 0.11202 RFO step: Lambda0=2.995444170D-12 Lambda=-2.34338011D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023370 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R2 4.34829 0.00000 0.00000 0.00027 0.00027 4.34856 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R4 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 4.34836 0.00000 0.00000 -0.00033 -0.00033 4.34803 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86224 0.00000 0.00000 0.00001 0.00001 2.86224 R12 2.61424 0.00000 0.00000 0.00001 0.00001 2.61426 R13 2.63212 0.00001 0.00000 0.00005 0.00005 2.63217 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.63211 0.00000 0.00000 0.00000 0.00000 2.63211 R16 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.68424 0.00003 0.00000 0.00022 0.00022 2.68446 R23 2.68455 -0.00003 0.00000 -0.00024 -0.00024 2.68432 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 A1 1.69849 0.00000 0.00000 -0.00011 -0.00011 1.69838 A2 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A3 2.10611 0.00000 0.00000 0.00004 0.00004 2.10616 A4 1.73623 0.00000 0.00000 0.00008 0.00008 1.73632 A5 1.64388 0.00000 0.00000 -0.00006 -0.00006 1.64382 A6 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A7 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A8 2.09667 0.00000 0.00000 -0.00001 -0.00001 2.09666 A9 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 A13 1.69849 0.00000 0.00000 0.00007 0.00007 1.69857 A14 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A15 2.10603 0.00000 0.00000 -0.00004 -0.00004 2.10599 A16 1.73629 0.00000 0.00000 -0.00008 -0.00008 1.73621 A17 1.64400 0.00000 0.00000 0.00007 0.00007 1.64407 A18 2.02369 0.00000 0.00000 0.00000 0.00000 2.02370 A19 1.86839 0.00000 0.00000 0.00005 0.00005 1.86844 A20 1.78480 0.00000 0.00000 -0.00012 -0.00012 1.78469 A21 1.54614 0.00000 0.00000 0.00006 0.00006 1.54621 A22 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A23 2.22090 0.00000 0.00000 -0.00007 -0.00007 2.22083 A24 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A25 1.86837 0.00000 0.00000 -0.00004 -0.00004 1.86832 A26 1.78484 0.00000 0.00000 0.00004 0.00004 1.78489 A27 1.54598 0.00000 0.00000 -0.00005 -0.00005 1.54593 A28 1.90160 0.00000 0.00000 -0.00007 -0.00007 1.90152 A29 2.22087 0.00000 0.00000 0.00008 0.00008 2.22095 A30 2.03266 0.00000 0.00000 0.00003 0.00003 2.03269 A31 1.88594 0.00000 0.00000 -0.00001 -0.00001 1.88593 A32 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A33 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A34 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A35 1.83826 0.00000 0.00000 0.00001 0.00001 1.83827 A36 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88600 0.00000 0.00000 0.00001 0.00001 1.88601 A39 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A40 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A41 1.93666 0.00000 0.00000 0.00001 0.00001 1.93668 A42 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A43 1.84729 -0.00001 0.00000 -0.00016 -0.00016 1.84713 A44 1.84716 0.00001 0.00000 0.00003 0.00003 1.84719 A45 1.87261 0.00000 0.00000 -0.00003 -0.00003 1.87258 A46 1.91793 0.00001 0.00000 0.00003 0.00003 1.91796 A47 1.91229 0.00000 0.00000 -0.00011 -0.00011 1.91218 A48 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A49 1.91211 0.00001 0.00000 0.00013 0.00013 1.91224 A50 1.93003 0.00000 0.00000 0.00003 0.00003 1.93007 D1 1.15234 0.00000 0.00000 -0.00007 -0.00007 1.15228 D2 -1.73970 0.00000 0.00000 -0.00004 -0.00004 -1.73975 D3 2.98720 0.00000 0.00000 -0.00004 -0.00004 2.98717 D4 0.09516 0.00000 0.00000 -0.00001 -0.00001 0.09515 D5 -0.58090 0.00000 0.00000 0.00006 0.00006 -0.58084 D6 2.81024 0.00000 0.00000 0.00008 0.00008 2.81032 D7 -0.99660 0.00000 0.00000 -0.00024 -0.00024 -0.99684 D8 1.00140 0.00000 0.00000 -0.00032 -0.00032 1.00108 D9 3.03982 0.00000 0.00000 -0.00029 -0.00029 3.03953 D10 -3.11074 0.00000 0.00000 -0.00023 -0.00023 -3.11097 D11 -1.11274 0.00000 0.00000 -0.00031 -0.00031 -1.11304 D12 0.92568 0.00000 0.00000 -0.00028 -0.00028 0.92540 D13 1.12700 0.00000 0.00000 -0.00022 -0.00022 1.12678 D14 3.12500 0.00000 0.00000 -0.00030 -0.00030 3.12470 D15 -1.11976 0.00000 0.00000 -0.00028 -0.00028 -1.12004 D16 0.55019 0.00000 0.00000 -0.00028 -0.00028 0.54991 D17 -1.55840 0.00000 0.00000 -0.00028 -0.00028 -1.55868 D18 2.72511 0.00000 0.00000 -0.00026 -0.00026 2.72485 D19 -1.21368 0.00000 0.00000 -0.00012 -0.00012 -1.21380 D20 2.96091 0.00000 0.00000 -0.00012 -0.00012 2.96079 D21 0.96125 0.00000 0.00000 -0.00011 -0.00011 0.96114 D22 -3.00553 0.00000 0.00000 -0.00018 -0.00018 -3.00572 D23 1.16906 0.00000 0.00000 -0.00018 -0.00018 1.16888 D24 -0.83061 0.00000 0.00000 -0.00017 -0.00017 -0.83078 D25 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D26 -2.89293 0.00000 0.00000 0.00003 0.00003 -2.89289 D27 2.89304 0.00000 0.00000 0.00003 0.00003 2.89307 D28 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D29 -1.15235 0.00000 0.00000 -0.00008 -0.00008 -1.15243 D30 -2.98728 0.00000 0.00000 -0.00004 -0.00004 -2.98732 D31 0.58102 0.00000 0.00000 0.00004 0.00004 0.58106 D32 1.73969 0.00000 0.00000 -0.00006 -0.00006 1.73962 D33 -0.09525 0.00000 0.00000 -0.00002 -0.00002 -0.09527 D34 -2.81013 0.00000 0.00000 0.00006 0.00006 -2.81007 D35 0.99642 0.00000 0.00000 -0.00022 -0.00022 0.99619 D36 -1.00149 0.00000 0.00000 -0.00024 -0.00024 -1.00173 D37 -3.03991 0.00000 0.00000 -0.00026 -0.00026 -3.04017 D38 3.11057 0.00000 0.00000 -0.00022 -0.00022 3.11035 D39 1.11266 0.00000 0.00000 -0.00023 -0.00023 1.11243 D40 -0.92576 0.00000 0.00000 -0.00026 -0.00026 -0.92602 D41 -1.12712 0.00000 0.00000 -0.00021 -0.00021 -1.12733 D42 -3.12503 0.00000 0.00000 -0.00022 -0.00022 -3.12525 D43 1.11974 0.00000 0.00000 -0.00025 -0.00025 1.11949 D44 1.55777 0.00000 0.00000 -0.00025 -0.00025 1.55752 D45 -0.55077 0.00000 0.00000 -0.00026 -0.00026 -0.55102 D46 -2.72574 0.00000 0.00000 -0.00024 -0.00024 -2.72598 D47 -2.96149 0.00000 0.00000 -0.00012 -0.00012 -2.96161 D48 1.21317 0.00000 0.00000 -0.00013 -0.00013 1.21303 D49 -0.96181 0.00000 0.00000 -0.00011 -0.00011 -0.96192 D50 -1.16950 0.00000 0.00000 -0.00017 -0.00017 -1.16968 D51 3.00515 0.00000 0.00000 -0.00018 -0.00018 3.00497 D52 0.83018 0.00000 0.00000 -0.00016 -0.00016 0.83001 D53 0.00011 0.00000 0.00000 0.00027 0.00027 0.00037 D54 -1.91786 0.00000 0.00000 0.00027 0.00027 -1.91759 D55 1.77284 0.00000 0.00000 0.00019 0.00019 1.77304 D56 1.91800 0.00000 0.00000 0.00017 0.00017 1.91818 D57 0.00004 0.00000 0.00000 0.00018 0.00018 0.00021 D58 -2.59245 0.00000 0.00000 0.00010 0.00010 -2.59235 D59 -1.77288 0.00000 0.00000 0.00017 0.00017 -1.77271 D60 2.59234 0.00000 0.00000 0.00018 0.00018 2.59251 D61 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D62 2.16058 0.00000 0.00000 0.00016 0.00016 2.16074 D63 0.18710 0.00000 0.00000 0.00015 0.00015 0.18725 D64 -2.47173 0.00000 0.00000 0.00018 0.00018 -2.47155 D65 -2.16062 0.00000 0.00000 -0.00041 -0.00041 -2.16104 D66 -0.18713 0.00000 0.00000 -0.00047 -0.00047 -0.18760 D67 2.47184 0.00000 0.00000 -0.00038 -0.00038 2.47146 D68 0.00037 0.00000 0.00000 0.00035 0.00035 0.00072 D69 2.09774 0.00000 0.00000 0.00036 0.00036 2.09809 D70 -2.16691 0.00000 0.00000 0.00035 0.00035 -2.16656 D71 -2.09690 0.00000 0.00000 0.00035 0.00035 -2.09655 D72 0.00046 0.00000 0.00000 0.00036 0.00036 0.00082 D73 2.01900 0.00000 0.00000 0.00035 0.00035 2.01935 D74 2.16772 0.00000 0.00000 0.00034 0.00034 2.16806 D75 -2.01810 0.00000 0.00000 0.00035 0.00035 -2.01775 D76 0.00044 0.00000 0.00000 0.00034 0.00034 0.00078 D77 -0.30135 0.00000 0.00000 -0.00044 -0.00044 -0.30179 D78 1.78337 -0.00001 0.00000 -0.00051 -0.00051 1.78286 D79 -2.37589 0.00000 0.00000 -0.00052 -0.00052 -2.37640 D80 0.30136 0.00000 0.00000 0.00057 0.00057 0.30193 D81 -1.78333 0.00000 0.00000 0.00058 0.00058 -1.78275 D82 2.37601 0.00000 0.00000 0.00050 0.00050 2.37650 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.171632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 2.301 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 2.3011 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R13 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0814 -DE/DX = 0.0 ! ! R15 R(6,18) 1.3929 -DE/DX = 0.0 ! ! R16 R(6,20) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5577 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4204 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.3163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 120.6714 -DE/DX = 0.0 ! ! A4 A(6,1,8) 99.4788 -DE/DX = 0.0 ! ! A5 A(6,1,11) 94.1872 -DE/DX = 0.0 ! ! A6 A(8,1,11) 115.9483 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5418 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.1303 -DE/DX = 0.0 ! ! A9 A(3,2,15) 119.7622 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5405 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.1316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 97.3166 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.0002 -DE/DX = 0.0 ! ! A15 A(3,4,9) 120.6665 -DE/DX = 0.0 ! ! A16 A(5,4,7) 99.4821 -DE/DX = 0.0 ! ! A17 A(5,4,9) 94.1941 -DE/DX = 0.0 ! ! A18 A(7,4,9) 115.9491 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.0511 -DE/DX = 0.0 ! ! A20 A(4,5,17) 102.2617 -DE/DX = 0.0 ! ! A21 A(4,5,19) 88.5875 -DE/DX = 0.0 ! ! A22 A(6,5,17) 108.9491 -DE/DX = 0.0 ! ! A23 A(6,5,19) 127.2481 -DE/DX = 0.0 ! ! A24 A(17,5,19) 116.4606 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.0496 -DE/DX = 0.0 ! ! A26 A(1,6,18) 102.264 -DE/DX = 0.0 ! ! A27 A(1,6,20) 88.5782 -DE/DX = 0.0 ! ! A28 A(5,6,18) 108.9535 -DE/DX = 0.0 ! ! A29 A(5,6,20) 127.2465 -DE/DX = 0.0 ! ! A30 A(18,6,20) 116.4626 -DE/DX = 0.0 ! ! A31 A(4,9,10) 108.0564 -DE/DX = 0.0 ! ! A32 A(4,9,11) 112.8255 -DE/DX = 0.0 ! ! A33 A(4,9,12) 110.166 -DE/DX = 0.0 ! ! A34 A(10,9,11) 109.1835 -DE/DX = 0.0 ! ! A35 A(10,9,12) 105.3245 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.963 -DE/DX = 0.0 ! ! A37 A(1,11,9) 112.8252 -DE/DX = 0.0 ! ! A38 A(1,11,13) 108.06 -DE/DX = 0.0 ! ! A39 A(1,11,14) 110.1636 -DE/DX = 0.0 ! ! A40 A(9,11,13) 109.1845 -DE/DX = 0.0 ! ! A41 A(9,11,14) 110.9626 -DE/DX = 0.0 ! ! A42 A(13,11,14) 105.3232 -DE/DX = 0.0 ! ! A43 A(5,17,21) 105.8417 -DE/DX = 0.0 ! ! A44 A(6,18,21) 105.8344 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2925 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.8895 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.5659 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.8924 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.5558 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.0243 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -99.6776 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 171.1541 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) 5.4522 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -33.2833 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -57.1011 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 57.376 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) 174.1688 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -178.2323 -DE/DX = 0.0 ! ! D11 D(8,1,6,18) -63.7551 -DE/DX = 0.0 ! ! D12 D(8,1,6,20) 53.0377 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) 64.5723 -DE/DX = 0.0 ! ! D14 D(11,1,6,18) 179.0494 -DE/DX = 0.0 ! ! D15 D(11,1,6,20) -64.1578 -DE/DX = 0.0 ! ! D16 D(2,1,11,9) 31.5235 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -89.29 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 156.1376 -DE/DX = 0.0 ! ! D19 D(6,1,11,9) -69.5387 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 169.6478 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 55.0753 -DE/DX = 0.0 ! ! D22 D(8,1,11,9) -172.2043 -DE/DX = 0.0 ! ! D23 D(8,1,11,13) 66.9821 -DE/DX = 0.0 ! ! D24 D(8,1,11,14) -47.5903 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0029 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) -165.7525 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 165.7587 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0033 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -66.0246 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -171.1584 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 33.2902 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 99.6766 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) -5.4572 -DE/DX = 0.0 ! ! D34 D(16,3,4,9) -161.0086 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 57.0905 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -57.3813 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -174.174 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 178.2223 -DE/DX = 0.0 ! ! D39 D(7,4,5,17) 63.7505 -DE/DX = 0.0 ! ! D40 D(7,4,5,19) -53.0421 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -64.5793 -DE/DX = 0.0 ! ! D42 D(9,4,5,17) -179.0511 -DE/DX = 0.0 ! ! D43 D(9,4,5,19) 64.1562 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 89.2534 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -31.5566 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) -156.1733 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -169.6808 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 69.5092 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) -55.1074 -DE/DX = 0.0 ! ! D50 D(7,4,9,10) -67.0077 -DE/DX = 0.0 ! ! D51 D(7,4,9,11) 172.1823 -DE/DX = 0.0 ! ! D52 D(7,4,9,12) 47.5656 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0061 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -109.8853 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 101.5764 -DE/DX = 0.0 ! ! D56 D(17,5,6,1) 109.8935 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0021 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) -148.5362 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -101.5788 -DE/DX = 0.0 ! ! D60 D(19,5,6,18) 148.5299 -DE/DX = 0.0 ! ! D61 D(19,5,6,20) -0.0084 -DE/DX = 0.0 ! ! D62 D(4,5,17,21) 123.7919 -DE/DX = 0.0 ! ! D63 D(6,5,17,21) 10.7202 -DE/DX = 0.0 ! ! D64 D(19,5,17,21) -141.6199 -DE/DX = 0.0 ! ! D65 D(1,6,18,21) -123.7946 -DE/DX = 0.0 ! ! D66 D(5,6,18,21) -10.7219 -DE/DX = 0.0 ! ! D67 D(20,6,18,21) 141.6261 -DE/DX = 0.0 ! ! D68 D(4,9,11,1) 0.0214 -DE/DX = 0.0 ! ! D69 D(4,9,11,13) 120.1914 -DE/DX = 0.0 ! ! D70 D(4,9,11,14) -124.1549 -DE/DX = 0.0 ! ! D71 D(10,9,11,1) -120.1436 -DE/DX = 0.0 ! ! D72 D(10,9,11,13) 0.0264 -DE/DX = 0.0 ! ! D73 D(10,9,11,14) 115.6801 -DE/DX = 0.0 ! ! D74 D(12,9,11,1) 124.2014 -DE/DX = 0.0 ! ! D75 D(12,9,11,13) -115.6286 -DE/DX = 0.0 ! ! D76 D(12,9,11,14) 0.0251 -DE/DX = 0.0 ! ! D77 D(5,17,21,18) -17.2663 -DE/DX = 0.0 ! ! D78 D(5,17,21,22) 102.1795 -DE/DX = 0.0 ! ! D79 D(5,17,21,23) -136.1283 -DE/DX = 0.0 ! ! D80 D(6,18,21,17) 17.2667 -DE/DX = 0.0 ! ! D81 D(6,18,21,22) -102.1772 -DE/DX = 0.0 ! ! D82 D(6,18,21,23) 136.1351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107397 -1.366442 0.359096 2 6 0 -0.784908 -0.704784 1.529676 3 6 0 -0.785295 0.706650 1.528610 4 6 0 -1.108209 1.366339 0.357031 5 6 0 0.716309 0.691213 -0.871863 6 6 0 0.716779 -0.692185 -0.870716 7 1 0 -0.971138 2.445287 0.303689 8 1 0 -0.969661 -2.445384 0.307386 9 6 0 -2.115976 0.777748 -0.608407 10 1 0 -3.113344 1.138534 -0.321547 11 6 0 -2.115310 -0.779912 -0.607446 12 1 0 -1.945196 1.170137 -1.619925 13 1 0 -3.112493 -1.141215 -0.320602 14 1 0 -1.943748 -1.173396 -1.618411 15 1 0 -0.317937 -1.243663 2.350216 16 1 0 -0.318571 1.247020 2.348309 17 8 0 1.780105 1.144519 -0.095394 18 8 0 1.780822 -1.143578 -0.093479 19 1 0 0.388156 1.344980 -1.668318 20 1 0 0.388947 -1.347471 -1.666050 21 6 0 2.578694 0.001048 0.173633 22 1 0 3.467620 0.000839 -0.481953 23 1 0 2.876931 0.001936 1.225750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401921 1.411434 0.000000 4 C 2.732782 2.401909 1.382773 0.000000 5 C 3.012493 3.157507 2.831488 2.301053 0.000000 6 C 2.301017 2.831449 3.157488 3.012552 1.383398 7 H 3.814566 3.385361 2.134907 1.088927 2.702994 8 H 1.088927 2.134905 3.385366 3.814564 3.751182 9 C 2.559462 2.922506 2.518454 1.514630 2.845828 10 H 3.280549 3.499494 3.004899 2.129067 3.894764 11 C 1.514632 2.518512 2.922592 2.559465 3.201905 12 H 3.324555 3.844682 3.387250 2.155782 2.805811 13 H 2.129114 3.005270 3.500006 3.280879 4.280351 14 H 2.155757 3.387176 3.844520 3.324267 3.333168 15 H 2.145432 1.087078 2.167298 3.377784 3.898103 16 H 3.377780 2.167295 1.087077 2.145450 3.427741 17 O 3.853460 3.555287 3.067637 2.931937 1.392858 18 O 2.931945 3.067596 3.555204 3.853459 2.259541 19 H 3.701202 3.975522 3.464794 2.518254 1.081404 20 H 2.518060 3.464628 3.975439 3.701229 2.212268 21 C 3.935949 3.694708 3.694625 3.935849 2.244520 22 H 4.848464 4.756947 4.756870 4.848371 2.863277 23 H 4.300979 3.741776 3.741690 4.300885 3.089235 6 7 8 9 10 6 C 0.000000 7 H 3.751269 0.000000 8 H 2.702908 4.890673 0.000000 9 C 3.202189 2.218842 3.541369 0.000000 10 H 4.280533 2.586034 4.223198 1.098725 0.000000 11 C 2.845652 3.541356 2.218834 1.557661 2.181340 12 H 3.334017 2.505012 4.211673 1.098319 1.746813 13 H 3.894557 4.223522 2.585915 2.181352 2.279749 14 H 2.805178 4.211331 2.505093 2.203800 2.897383 15 H 3.427706 4.268875 2.458055 4.009052 4.541748 16 H 3.898023 2.458080 4.268857 3.491855 3.866608 17 O 2.259484 3.069300 4.539918 3.946790 4.898676 18 O 1.392852 4.539931 3.069291 4.375120 5.404896 19 H 2.212285 2.635748 4.484856 2.777740 3.757248 20 H 1.081402 4.484943 2.635465 3.451059 4.500439 21 C 2.244541 4.311905 4.312046 4.822321 5.825665 22 H 2.863309 5.127877 5.128014 5.638805 6.680506 23 H 3.089212 4.650569 4.650703 5.375420 6.290419 11 12 13 14 15 11 C 0.000000 12 H 2.203803 0.000000 13 H 1.098723 2.897097 0.000000 14 H 1.098323 2.343535 1.746799 0.000000 15 H 3.491902 4.923050 3.866950 4.289312 0.000000 16 H 4.009141 4.289371 4.542329 4.922854 2.490684 17 O 4.374916 4.025260 5.404888 4.643210 4.010761 18 O 3.946676 4.643977 4.898583 4.024764 3.222802 19 H 3.450791 2.340393 4.500227 3.432563 4.832003 20 H 2.777421 3.433468 3.756708 2.339667 4.079320 21 C 4.822205 5.004917 5.825688 5.004321 3.831095 22 H 5.638654 5.653389 6.680434 5.652722 4.888804 23 H 5.375348 5.719744 6.290564 5.719232 3.608756 16 17 18 19 20 16 H 0.000000 17 O 3.222830 0.000000 18 O 4.010578 2.288098 0.000000 19 H 4.079504 2.109928 3.257692 0.000000 20 H 4.831878 3.257652 2.109944 2.692452 0.000000 21 C 3.830901 1.420439 1.420605 3.161866 3.161950 22 H 4.888619 2.074883 2.075064 3.563323 3.563460 23 H 3.608546 2.062510 2.062529 4.046406 4.046415 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806977 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102834 1.366382 0.286993 2 6 0 0.813619 0.705678 1.466769 3 6 0 0.813576 -0.705757 1.466737 4 6 0 1.102815 -1.366400 0.286926 5 6 0 -0.755763 -0.691619 -0.890020 6 6 0 -0.755809 0.691779 -0.889883 7 1 0 0.963975 -2.445345 0.238307 8 1 0 0.963986 2.445328 0.238426 9 6 0 2.082851 -0.778821 -0.707249 10 1 0 3.087880 -1.139700 -0.448636 11 6 0 2.082652 0.778839 -0.707422 12 1 0 1.883228 -1.171898 -1.713204 13 1 0 3.087700 1.140049 -0.449354 14 1 0 1.882487 1.171636 -1.713383 15 1 0 0.370352 1.245299 2.299873 16 1 0 0.370228 -1.245385 2.299791 17 8 0 -1.797148 -1.144034 -0.083241 18 8 0 -1.797162 1.144064 -0.083000 19 1 0 -0.450605 -1.346068 -1.695011 20 1 0 -0.450570 1.346384 -1.694713 21 6 0 -2.587429 -0.000124 0.207569 22 1 0 -3.494661 -0.000125 -0.422442 23 1 0 -2.855589 -0.000152 1.267751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990770 0.9274513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 3 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00076 0.00071 -0.00054 0.00142 0.00418 7 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00117 8 3PY 0.00033 -0.00027 0.00038 -0.00027 -0.00133 9 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 10 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 18 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00093 -0.00027 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 23 3PY -0.00028 0.00008 0.00012 -0.00018 -0.00110 24 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 25 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 32 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 33 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 34 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 35 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 36 3S -0.00097 0.00008 0.00056 0.00021 -0.00042 37 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 38 3PY -0.00029 0.00002 -0.00012 0.00018 -0.00110 39 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 40 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 41 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 42 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 43 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 44 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 45 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 46 4 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 48 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00096 0.00039 -0.00054 0.00144 -0.00417 52 3PX 0.00006 0.00013 0.00018 -0.00077 0.00116 53 3PY 0.00040 0.00014 -0.00038 0.00028 -0.00133 54 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 C 1S 0.00001 0.00000 -0.00012 0.70328 -0.70113 62 2S 0.00020 0.00022 -0.00037 0.03466 -0.03556 63 2PX -0.00024 -0.00010 -0.00006 -0.00042 0.00032 64 2PY -0.00011 -0.00011 -0.00013 -0.00028 -0.00007 65 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 66 3S -0.00184 -0.00099 0.00100 -0.00730 0.01889 67 3PX 0.00112 0.00017 -0.00084 -0.00005 0.00001 68 3PY 0.00055 0.00040 0.00051 0.00055 0.00447 69 3PZ -0.00102 -0.00018 0.00071 -0.00060 0.00249 70 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 71 4YY 0.00014 -0.00004 -0.00003 -0.00644 0.00589 72 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 73 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 74 4XZ -0.00007 -0.00003 -0.00017 -0.00020 0.00020 75 4YZ -0.00004 -0.00006 -0.00001 0.00008 -0.00001 76 6 C 1S -0.00001 0.00000 -0.00012 0.70078 0.70362 77 2S -0.00011 0.00027 -0.00037 0.03454 0.03568 78 2PX 0.00019 -0.00018 -0.00006 -0.00042 -0.00032 79 2PY -0.00006 0.00014 0.00013 0.00028 -0.00007 80 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 81 3S 0.00136 -0.00159 0.00100 -0.00724 -0.01892 82 3PX -0.00098 0.00056 -0.00084 -0.00005 -0.00002 83 3PY 0.00037 -0.00057 -0.00051 -0.00056 0.00447 84 3PZ 0.00089 -0.00054 0.00071 -0.00059 -0.00249 85 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 86 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00591 87 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00608 88 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 89 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 90 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 92 2S 0.00006 0.00002 -0.00012 -0.00010 0.00006 93 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 94 2S -0.00005 0.00005 -0.00012 -0.00011 -0.00006 95 9 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 96 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 97 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 98 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 99 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 100 3S -0.00090 -0.00032 0.00003 0.00021 0.00052 101 3PX 0.00046 0.00012 -0.00022 -0.00031 0.00031 102 3PY -0.00014 0.00010 0.00017 -0.00004 0.00019 103 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 104 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 105 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 106 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 107 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 108 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 109 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 110 10 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 111 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 112 11 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 113 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 114 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 115 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 116 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 117 3S 0.00073 -0.00063 0.00003 0.00021 -0.00052 118 3PX -0.00038 0.00027 -0.00022 -0.00031 -0.00031 119 3PY -0.00016 -0.00004 -0.00017 0.00004 0.00019 120 3PZ 0.00010 -0.00014 0.00006 -0.00028 -0.00052 121 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 122 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 123 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 124 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 125 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 126 4YZ 0.00000 0.00000 -0.00001 0.00002 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orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69718 6 3S 0.58678 7 3PX 0.33972 8 3PY 0.24543 9 3PZ 0.24617 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70787 33 2PX 0.60698 34 2PY 0.74878 35 2PZ 0.72128 36 3S 0.49776 37 3PX 0.40281 38 3PY 0.20002 39 3PZ 0.21533 40 4XX -0.01974 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60227 49 2PY 0.72573 50 2PZ 0.69716 51 3S 0.58679 52 3PX 0.33968 53 3PY 0.24543 54 3PZ 0.24620 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99220 62 2S 0.70368 63 2PX 0.60644 64 2PY 0.75456 65 2PZ 0.64393 66 3S 0.48907 67 3PX 0.27374 68 3PY 0.17607 69 3PZ 0.24779 70 4XX -0.00674 71 4YY 0.00491 72 4ZZ -0.00147 73 4XY 0.01211 74 4XZ 0.01183 75 4YZ 0.01347 76 6 C 1S 1.99220 77 2S 0.70368 78 2PX 0.60644 79 2PY 0.75459 80 2PZ 0.64390 81 3S 0.48906 82 3PX 0.27372 83 3PY 0.17608 84 3PZ 0.24780 85 4XX -0.00674 86 4YY 0.00492 87 4ZZ -0.00147 88 4XY 0.01211 89 4XZ 0.01183 90 4YZ 0.01347 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.53316 94 2S 0.34211 95 9 C 1S 1.99218 96 2S 0.68146 97 2PX 0.70886 98 2PY 0.68425 99 2PZ 0.71025 100 3S 0.58576 101 3PX 0.31162 102 3PY 0.27242 103 3PZ 0.30475 104 4XX 0.00442 105 4YY -0.00230 106 4ZZ 0.00462 107 4XY 0.00713 108 4XZ 0.00536 109 4YZ 0.00752 110 10 H 1S 0.52925 111 2S 0.32172 112 11 C 1S 1.99218 113 2S 0.68146 114 2PX 0.70887 115 2PY 0.68425 116 2PZ 0.71023 117 3S 0.58576 118 3PX 0.31162 119 3PY 0.27243 120 3PZ 0.30475 121 4XX 0.00442 122 4YY -0.00230 123 4ZZ 0.00462 124 4XY 0.00714 125 4XZ 0.00535 126 4YZ 0.00752 127 12 H 1S 0.53342 128 2S 0.33923 129 13 H 1S 0.52925 130 2S 0.32172 131 14 H 1S 0.53342 132 2S 0.33924 133 15 H 1S 0.53326 134 2S 0.34344 135 16 H 1S 0.53326 136 2S 0.34345 137 17 O 1S 1.99235 138 2S 0.89848 139 2PX 0.90464 140 2PY 0.96626 141 2PZ 1.04403 142 3S 1.01127 143 3PX 0.48631 144 3PY 0.56109 145 3PZ 0.60065 146 4XX 0.00299 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 O 1S 1.99235 153 2S 0.89849 154 2PX 0.90462 155 2PY 0.96622 156 2PZ 1.04401 157 3S 1.01134 158 3PX 0.48635 159 3PY 0.56110 160 3PZ 0.60066 161 4XX 0.00298 162 4YY -0.00141 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00583 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.52886 170 2S 0.31107 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67633 174 2PY 0.53364 175 2PZ 0.77481 176 3S 0.44897 177 3PX 0.18881 178 3PY 0.10122 179 3PZ 0.28844 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996740 0.567572 -0.040450 -0.023076 -0.005101 0.108682 2 C 0.567572 4.863714 0.513839 -0.040455 -0.027136 -0.014277 3 C -0.040450 0.513839 4.863773 0.567550 -0.014278 -0.027141 4 C -0.023076 -0.040455 0.567550 4.996747 0.108682 -0.005097 5 C -0.005101 -0.027136 -0.014278 0.108682 4.925819 0.511385 6 C 0.108682 -0.014277 -0.027141 -0.005097 0.511385 4.925821 7 H 0.000197 0.007059 -0.038392 0.361728 -0.008924 0.000944 8 H 0.361727 -0.038390 0.007059 0.000197 0.000945 -0.008926 9 C -0.035094 -0.030114 -0.024797 0.371234 -0.016332 -0.008677 10 H 0.002203 0.001829 -0.005810 -0.034294 0.002106 0.000388 11 C 0.371244 -0.024795 -0.030121 -0.035088 -0.008676 -0.016329 12 H 0.001631 0.000899 0.003490 -0.037700 -0.005284 0.000464 13 H -0.034285 -0.005802 0.001826 0.002207 0.000388 0.002107 14 H -0.037716 0.003489 0.000900 0.001627 0.000464 -0.005293 15 H -0.049076 0.366954 -0.050072 0.005863 0.000247 0.000046 16 H 0.005862 -0.050070 0.366954 -0.049076 0.000046 0.000247 17 O -0.000063 0.002494 0.001624 -0.020445 0.232661 -0.040899 18 O -0.020448 0.001624 0.002496 -0.000063 -0.040895 0.232643 19 H 0.001566 0.001155 -0.000241 -0.025380 0.363414 -0.045548 20 H -0.025389 -0.000242 0.001156 0.001566 -0.045553 0.363410 21 C 0.001062 0.002093 0.002094 0.001062 -0.062523 -0.062506 22 H -0.000104 0.000173 0.000173 -0.000104 0.005054 0.005052 23 H 0.000223 -0.000027 -0.000027 0.000223 0.005086 0.005085 7 8 9 10 11 12 1 C 0.000197 0.361727 -0.035094 0.002203 0.371244 0.001631 2 C 0.007059 -0.038390 -0.030114 0.001829 -0.024795 0.000899 3 C -0.038392 0.007059 -0.024797 -0.005810 -0.030121 0.003490 4 C 0.361728 0.000197 0.371234 -0.034294 -0.035088 -0.037700 5 C -0.008924 0.000945 -0.016332 0.002106 -0.008676 -0.005284 6 C 0.000944 -0.008926 -0.008677 0.000388 -0.016329 0.000464 7 H 0.610157 -0.000003 -0.053190 -0.000541 0.005215 -0.001213 8 H -0.000003 0.610156 0.005215 -0.000109 -0.053192 -0.000165 9 C -0.053190 0.005215 5.075073 0.368644 0.329148 0.356916 10 H -0.000541 -0.000109 0.368644 0.601473 -0.035156 -0.043447 11 C 0.005215 -0.053192 0.329148 -0.035156 5.075090 -0.028745 12 H -0.001213 -0.000165 0.356916 -0.043447 -0.028745 0.625230 13 H -0.000109 -0.000544 -0.035153 -0.010679 0.368638 0.004710 14 H -0.000165 -0.001209 -0.028744 0.004713 0.356906 -0.011487 15 H -0.000146 -0.007911 -0.000116 -0.000002 0.005622 0.000016 16 H -0.007911 -0.000146 0.005622 -0.000064 -0.000116 -0.000185 17 O 0.000694 -0.000014 0.000367 -0.000024 0.000172 0.000142 18 O -0.000014 0.000695 0.000172 -0.000001 0.000367 -0.000004 19 H 0.000007 -0.000045 -0.002062 -0.000275 0.000177 0.007905 20 H -0.000045 0.000007 0.000178 0.000014 -0.002069 -0.000510 21 C -0.000074 -0.000074 0.000003 0.000000 0.000003 -0.000011 22 H 0.000000 0.000000 0.000003 0.000000 0.000003 0.000001 23 H 0.000003 0.000003 -0.000003 0.000000 -0.000003 -0.000001 13 14 15 16 17 18 1 C -0.034285 -0.037716 -0.049076 0.005862 -0.000063 -0.020448 2 C -0.005802 0.003489 0.366954 -0.050070 0.002494 0.001624 3 C 0.001826 0.000900 -0.050072 0.366954 0.001624 0.002496 4 C 0.002207 0.001627 0.005863 -0.049076 -0.020445 -0.000063 5 C 0.000388 0.000464 0.000247 0.000046 0.232661 -0.040895 6 C 0.002107 -0.005293 0.000046 0.000247 -0.040899 0.232643 7 H -0.000109 -0.000165 -0.000146 -0.007911 0.000694 -0.000014 8 H -0.000544 -0.001209 -0.007911 -0.000146 -0.000014 0.000695 9 C -0.035153 -0.028744 -0.000116 0.005622 0.000367 0.000172 10 H -0.010679 0.004713 -0.000002 -0.000064 -0.000024 -0.000001 11 C 0.368638 0.356906 0.005622 -0.000116 0.000172 0.000367 12 H 0.004710 -0.011487 0.000016 -0.000185 0.000142 -0.000004 13 H 0.601477 -0.043452 -0.000064 -0.000002 -0.000001 -0.000024 14 H -0.043452 0.625265 -0.000185 0.000016 -0.000004 0.000142 15 H -0.000064 -0.000185 0.612036 -0.007056 -0.000013 0.000455 16 H -0.000002 0.000016 -0.007056 0.612035 0.000455 -0.000013 17 O -0.000001 -0.000004 -0.000013 0.000455 8.198817 -0.046014 18 O -0.000024 0.000142 0.000455 -0.000013 -0.046014 8.198914 19 H 0.000014 -0.000511 0.000012 -0.000105 -0.034868 0.002095 20 H -0.000275 0.007918 -0.000105 0.000012 0.002095 -0.034864 21 C 0.000000 -0.000011 0.000109 0.000109 0.265701 0.265639 22 H 0.000000 0.000001 0.000002 0.000002 -0.050480 -0.050457 23 H 0.000000 -0.000001 0.000088 0.000088 -0.034086 -0.034081 19 20 21 22 23 1 C 0.001566 -0.025389 0.001062 -0.000104 0.000223 2 C 0.001155 -0.000242 0.002093 0.000173 -0.000027 3 C -0.000241 0.001156 0.002094 0.000173 -0.000027 4 C -0.025380 0.001566 0.001062 -0.000104 0.000223 5 C 0.363414 -0.045553 -0.062523 0.005054 0.005086 6 C -0.045548 0.363410 -0.062506 0.005052 0.005085 7 H 0.000007 -0.000045 -0.000074 0.000000 0.000003 8 H -0.000045 0.000007 -0.000074 0.000000 0.000003 9 C -0.002062 0.000178 0.000003 0.000003 -0.000003 10 H -0.000275 0.000014 0.000000 0.000000 0.000000 11 C 0.000177 -0.002069 0.000003 0.000003 -0.000003 12 H 0.007905 -0.000510 -0.000011 0.000001 -0.000001 13 H 0.000014 -0.000275 0.000000 0.000000 0.000000 14 H -0.000511 0.007918 -0.000011 0.000001 -0.000001 15 H 0.000012 -0.000105 0.000109 0.000002 0.000088 16 H -0.000105 0.000012 0.000109 0.000002 0.000088 17 O -0.034868 0.002095 0.265701 -0.050480 -0.034086 18 O 0.002095 -0.034864 0.265639 -0.050457 -0.034081 19 H 0.566946 -0.000242 0.005511 0.000721 -0.000316 20 H -0.000242 0.566951 0.005511 0.000721 -0.000316 21 C 0.005511 0.005511 4.653398 0.344924 0.370048 22 H 0.000721 0.000721 0.344924 0.685950 -0.067650 23 H -0.000316 -0.000316 0.370048 -0.067650 0.603084 Mulliken charges: 1 1 C -0.147907 2 C -0.101585 3 C -0.101605 4 C -0.147907 5 C 0.078405 6 C 0.078419 7 H 0.124722 8 H 0.124725 9 C -0.278293 10 H 0.149030 11 C -0.278294 12 H 0.127349 13 H 0.149022 14 H 0.127340 15 H 0.123298 16 H 0.123297 17 O -0.478311 18 O -0.478363 19 H 0.160069 20 H 0.160070 21 C 0.207927 22 H 0.126017 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023182 2 C 0.021713 3 C 0.021692 4 C -0.023185 5 C 0.238473 6 C 0.238489 9 C -0.001914 11 C -0.001933 17 O -0.478311 18 O -0.478363 21 C 0.486520 Electronic spatial extent (au): = 1485.1435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= 0.0010 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0010 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7684 YYY= 0.0006 ZZZ= -0.9047 XYY= 4.0790 XXY= -0.0026 XXZ= 0.4503 XZZ= -11.0206 YZZ= -0.0010 YYZ= -2.8064 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8216 XXXY= 0.0095 XXXZ= -18.8558 YYYX= 0.0014 YYYZ= 0.0004 ZZZX= -10.3960 ZZZY= 0.0054 XXYY= -281.2165 XXZZ= -255.2230 YYZZ= -134.5005 XXYZ= -0.0019 YYXZ= -1.1867 ZZXY= 0.0003 N-N= 6.491485269215D+02 E-N=-2.463404819534D+03 KE= 4.958693089520D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026207 2 O -19.168146 29.026411 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184997 15.891302 9 O -10.184982 15.885113 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290472 13 O -1.006408 2.783782 14 O -0.830583 1.393777 15 O -0.761101 1.732924 16 O -0.735993 1.473513 17 O -0.729958 1.511908 18 O -0.641462 1.871426 19 O -0.607852 1.696880 20 O -0.606735 1.505016 21 O -0.585295 1.405903 22 O -0.528811 1.344193 23 O -0.500668 1.235634 24 O -0.494693 0.988546 25 O -0.470843 1.372460 26 O -0.453095 1.129749 27 O -0.451443 1.558035 28 O -0.439882 1.455822 29 O -0.408474 1.373780 30 O -0.397517 1.222881 31 O -0.388483 1.335241 32 O -0.379532 1.738005 33 O -0.362681 1.577217 34 O -0.351210 2.030520 35 O -0.345828 1.372153 36 O -0.328505 2.080169 37 O -0.322521 1.474554 38 O -0.317248 1.376124 39 O -0.274649 1.485687 40 O -0.196482 1.364464 41 O -0.190515 1.731278 42 V -0.004620 1.485933 43 V 0.015432 1.609499 44 V 0.081002 0.915246 45 V 0.109309 1.687710 46 V 0.112677 1.183750 47 V 0.119648 0.934076 48 V 0.130579 1.027794 49 V 0.133835 1.168561 50 V 0.145663 1.769717 51 V 0.154506 1.476232 52 V 0.169648 1.340490 53 V 0.171652 1.165897 54 V 0.175191 1.480807 55 V 0.180017 1.673993 56 V 0.197235 1.280008 57 V 0.202998 1.210208 58 V 0.212507 2.247434 59 V 0.242898 1.377339 60 V 0.243186 1.426372 61 V 0.247893 1.298376 62 V 0.305768 1.659868 63 V 0.317430 1.461577 64 V 0.328673 1.784344 65 V 0.375846 2.420573 66 V 0.435524 1.974860 67 V 0.470780 1.836065 68 V 0.482678 1.849508 69 V 0.487317 1.723783 70 V 0.505735 1.943539 71 V 0.530408 2.089332 72 V 0.534095 2.108575 73 V 0.546822 2.682766 74 V 0.570172 2.010605 75 V 0.573648 2.105132 76 V 0.582501 1.893118 77 V 0.582922 2.332986 78 V 0.605968 2.037509 79 V 0.626448 1.941505 80 V 0.646685 2.544754 81 V 0.651716 2.585758 82 V 0.680284 2.396488 83 V 0.691771 2.207482 84 V 0.725479 2.419976 85 V 0.738150 2.502927 86 V 0.747113 2.102218 87 V 0.763059 2.595398 88 V 0.804861 2.689971 89 V 0.813033 2.493409 90 V 0.824738 2.636189 91 V 0.835676 2.550318 92 V 0.847813 2.543813 93 V 0.849114 2.717475 94 V 0.859110 2.467542 95 V 0.866605 2.758930 96 V 0.882295 2.477117 97 V 0.888055 2.763395 98 V 0.891083 2.716568 99 V 0.897250 2.421035 100 V 0.904016 2.640440 101 V 0.919501 2.645891 102 V 0.950549 2.581707 103 V 0.962276 2.723187 104 V 0.973369 2.502698 105 V 0.985603 2.701672 106 V 1.011359 2.626943 107 V 1.053440 2.444082 108 V 1.076114 2.863432 109 V 1.120442 2.670302 110 V 1.129669 2.448803 111 V 1.140317 2.491330 112 V 1.148105 2.912318 113 V 1.199619 2.731673 114 V 1.202988 2.410001 115 V 1.251517 2.443008 116 V 1.289976 2.614596 117 V 1.314332 3.088304 118 V 1.329327 2.513778 119 V 1.399918 2.550914 120 V 1.415034 2.593794 121 V 1.441402 2.613812 122 V 1.462980 2.614752 123 V 1.486730 2.665670 124 V 1.533141 2.751285 125 V 1.563859 2.815577 126 V 1.584148 2.784671 127 V 1.629005 2.826461 128 V 1.644022 2.794672 129 V 1.679862 2.875105 130 V 1.732421 2.883865 131 V 1.746842 2.873346 132 V 1.759803 3.108723 133 V 1.792157 3.008158 134 V 1.857996 3.081154 135 V 1.870898 3.167631 136 V 1.893812 3.375219 137 V 1.898640 3.266047 138 V 1.944176 3.272841 139 V 1.961285 3.454029 140 V 1.963133 3.439902 141 V 1.988868 3.731254 142 V 2.013157 3.677572 143 V 2.015461 3.676366 144 V 2.023246 3.500491 145 V 2.059249 3.569067 146 V 2.077817 3.498408 147 V 2.098823 3.469773 148 V 2.113567 3.535450 149 V 2.181242 3.674405 150 V 2.183736 3.631582 151 V 2.237843 3.551383 152 V 2.261895 3.625868 153 V 2.278217 3.580905 154 V 2.279628 3.533980 155 V 2.316286 3.724499 156 V 2.318616 3.591507 157 V 2.372399 3.754122 158 V 2.414593 3.847202 159 V 2.448603 3.809399 160 V 2.459895 3.794916 161 V 2.464065 3.874424 162 V 2.482333 3.840173 163 V 2.510896 4.035300 164 V 2.550416 3.953394 165 V 2.590779 4.382859 166 V 2.633657 4.414812 167 V 2.648748 4.252936 168 V 2.674130 4.230545 169 V 2.691908 4.389545 170 V 2.701509 4.314838 171 V 2.754755 4.306811 172 V 2.767600 4.287628 173 V 2.803463 4.638538 174 V 2.888684 4.501873 175 V 2.896743 4.660072 176 V 2.943395 4.756899 177 V 3.132758 4.935419 178 V 3.137586 4.878545 179 V 4.011891 10.923915 180 V 4.124320 10.774075 181 V 4.127735 10.127368 182 V 4.223124 10.317908 183 V 4.288356 10.231826 184 V 4.360765 10.435638 185 V 4.379915 10.329795 186 V 4.448626 10.394575 187 V 4.509003 10.502699 188 V 4.603261 10.567486 189 V 4.870966 11.529709 Total kinetic energy from orbitals= 4.958693089520D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C9H12O2|WM1415|13-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Endo TS B3LYP||0,1|C,-1 .1073970232,-1.3664420997,0.359096476|C,-0.7849080268,-0.704783544,1.5 296761021|C,-0.7852946204,0.7066500992,1.5286103954|C,-1.1082092706,1. 3663390923,0.3570312716|C,0.7163093375,0.6912129705,-0.8718633578|C,0. 7167794093,-0.6921848839,-0.8707155272|H,-0.9711376253,2.4452867978,0. 3036894931|H,-0.9696606033,-2.4453844948,0.3073855134|C,-2.1159760446, 0.7777480041,-0.6084066815|H,-3.1133436137,1.138533871,-0.3215469216|C ,-2.1153097577,-0.7799121449,-0.6074457423|H,-1.9451955061,1.170137314 ,-1.619924943|H,-3.1124925459,-1.1412152226,-0.3206018383|H,-1.9437483 472,-1.1733963303,-1.6184110778|H,-0.3179369343,-1.2436629139,2.350215 9632|H,-0.3185706851,1.2470198679,2.3483092642|O,1.7801051262,1.144519 4117,-0.0953937249|O,1.7808217144,-1.143578165,-0.0934794724|H,0.38815 58102,1.3449801122,-1.6683176015|H,0.3889472597,-1.3474707709,-1.66605 00142|C,2.5786941426,0.0010482592,0.1736333235|H,3.4676197626,0.000839 0706,-0.4819532983|H,2.8769310418,0.0019356994,1.2257503981||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.500e-009|RMSF=9.777e- 006|Dipole=-0.0623516,-0.0002599,-0.4248598|Quadrupole=0.450351,-1.711 1645,1.2608136,0.0029743,2.1263934,0.0029998|PG=C01 [X(C9H12O2)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 23 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:30:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" ------------- Endo TS B3LYP ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1073970232,-1.3664420997,0.359096476 C,0,-0.7849080268,-0.704783544,1.5296761021 C,0,-0.7852946204,0.7066500992,1.5286103954 C,0,-1.1082092706,1.3663390923,0.3570312716 C,0,0.7163093375,0.6912129705,-0.8718633578 C,0,0.7167794093,-0.6921848839,-0.8707155272 H,0,-0.9711376253,2.4452867978,0.3036894931 H,0,-0.9696606033,-2.4453844948,0.3073855134 C,0,-2.1159760446,0.7777480041,-0.6084066815 H,0,-3.1133436137,1.138533871,-0.3215469216 C,0,-2.1153097577,-0.7799121449,-0.6074457423 H,0,-1.9451955061,1.170137314,-1.619924943 H,0,-3.1124925459,-1.1412152226,-0.3206018383 H,0,-1.9437483472,-1.1733963303,-1.6184110778 H,0,-0.3179369343,-1.2436629139,2.3502159632 H,0,-0.3185706851,1.2470198679,2.3483092642 O,0,1.7801051262,1.1445194117,-0.0953937249 O,0,1.7808217144,-1.143578165,-0.0934794724 H,0,0.3881558102,1.3449801122,-1.6683176015 H,0,0.3889472597,-1.3474707709,-1.6660500142 C,0,2.5786941426,0.0010482592,0.1736333235 H,0,3.4676197626,0.0008390706,-0.4819532983 H,0,2.8769310418,0.0019356994,1.2257503981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.301 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.3011 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3834 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.3929 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5577 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4204 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 97.3163 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0005 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 120.6714 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 99.4788 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 94.1872 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 115.9483 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5418 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.1303 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 119.7622 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5405 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.762 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.1316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 97.3166 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 119.0002 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 120.6665 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 99.4821 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 94.1941 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 115.9491 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.0511 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 102.2617 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 88.5875 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 108.9491 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 127.2481 calculate D2E/DX2 analytically ! ! A24 A(17,5,19) 116.4606 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.0496 calculate D2E/DX2 analytically ! ! A26 A(1,6,18) 102.264 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 88.5782 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 108.9535 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 127.2465 calculate D2E/DX2 analytically ! ! A30 A(18,6,20) 116.4626 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 108.0564 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 112.8255 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 110.166 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 109.1835 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 105.3245 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 110.963 calculate D2E/DX2 analytically ! ! A37 A(1,11,9) 112.8252 calculate D2E/DX2 analytically ! ! A38 A(1,11,13) 108.06 calculate D2E/DX2 analytically ! ! A39 A(1,11,14) 110.1636 calculate D2E/DX2 analytically ! ! A40 A(9,11,13) 109.1845 calculate D2E/DX2 analytically ! ! A41 A(9,11,14) 110.9626 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 105.3232 calculate D2E/DX2 analytically ! ! A43 A(5,17,21) 105.8417 calculate D2E/DX2 analytically ! ! A44 A(6,18,21) 105.8344 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 107.2925 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 109.8895 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 109.5659 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.8924 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.5558 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.0243 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -99.6776 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 171.1541 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,15) 5.4522 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -33.2833 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 161.0148 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -57.1011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,18) 57.376 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) 174.1688 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -178.2323 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,18) -63.7551 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,20) 53.0377 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) 64.5723 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,18) 179.0494 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,20) -64.1578 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,9) 31.5235 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -89.29 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 156.1376 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,9) -69.5387 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,13) 169.6478 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,14) 55.0753 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,9) -172.2043 calculate D2E/DX2 analytically ! ! D23 D(8,1,11,13) 66.9821 calculate D2E/DX2 analytically ! ! D24 D(8,1,11,14) -47.5903 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0029 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) -165.7525 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 165.7587 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0033 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -66.0246 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) -171.1584 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) 33.2902 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 99.6766 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) -5.4572 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,9) -161.0086 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 57.0905 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -57.3813 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -174.174 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) 178.2223 calculate D2E/DX2 analytically ! ! D39 D(7,4,5,17) 63.7505 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,19) -53.0421 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,6) -64.5793 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,17) -179.0511 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,19) 64.1562 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) 89.2534 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,11) -31.5566 calculate D2E/DX2 analytically ! ! D46 D(3,4,9,12) -156.1733 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) -169.6808 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,11) 69.5092 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,12) -55.1074 calculate D2E/DX2 analytically ! ! D50 D(7,4,9,10) -67.0077 calculate D2E/DX2 analytically ! ! D51 D(7,4,9,11) 172.1823 calculate D2E/DX2 analytically ! ! D52 D(7,4,9,12) 47.5656 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0061 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -109.8853 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 101.5764 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,1) 109.8935 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) 0.0021 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,20) -148.5362 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -101.5788 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,18) 148.5299 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,20) -0.0084 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,21) 123.7919 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,21) 10.7202 calculate D2E/DX2 analytically ! ! D64 D(19,5,17,21) -141.6199 calculate D2E/DX2 analytically ! ! D65 D(1,6,18,21) -123.7946 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,21) -10.7219 calculate D2E/DX2 analytically ! ! D67 D(20,6,18,21) 141.6261 calculate D2E/DX2 analytically ! ! D68 D(4,9,11,1) 0.0214 calculate D2E/DX2 analytically ! ! D69 D(4,9,11,13) 120.1914 calculate D2E/DX2 analytically ! ! D70 D(4,9,11,14) -124.1549 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,1) -120.1436 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,13) 0.0264 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,14) 115.6801 calculate D2E/DX2 analytically ! ! D74 D(12,9,11,1) 124.2014 calculate D2E/DX2 analytically ! ! D75 D(12,9,11,13) -115.6286 calculate D2E/DX2 analytically ! ! D76 D(12,9,11,14) 0.0251 calculate D2E/DX2 analytically ! ! D77 D(5,17,21,18) -17.2663 calculate D2E/DX2 analytically ! ! D78 D(5,17,21,22) 102.1795 calculate D2E/DX2 analytically ! ! D79 D(5,17,21,23) -136.1283 calculate D2E/DX2 analytically ! ! D80 D(6,18,21,17) 17.2667 calculate D2E/DX2 analytically ! ! D81 D(6,18,21,22) -102.1772 calculate D2E/DX2 analytically ! ! D82 D(6,18,21,23) 136.1351 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 -1.107397 -1.366442 0.359096 2 6 0 -0.784908 -0.704784 1.529676 3 6 0 -0.785295 0.706650 1.528610 4 6 0 -1.108209 1.366339 0.357031 5 6 0 0.716309 0.691213 -0.871863 6 6 0 0.716779 -0.692185 -0.870716 7 1 0 -0.971138 2.445287 0.303689 8 1 0 -0.969661 -2.445384 0.307386 9 6 0 -2.115976 0.777748 -0.608407 10 1 0 -3.113344 1.138534 -0.321547 11 6 0 -2.115310 -0.779912 -0.607446 12 1 0 -1.945196 1.170137 -1.619925 13 1 0 -3.112493 -1.141215 -0.320602 14 1 0 -1.943748 -1.173396 -1.618411 15 1 0 -0.317937 -1.243663 2.350216 16 1 0 -0.318571 1.247020 2.348309 17 8 0 1.780105 1.144519 -0.095394 18 8 0 1.780822 -1.143578 -0.093479 19 1 0 0.388156 1.344980 -1.668318 20 1 0 0.388947 -1.347471 -1.666050 21 6 0 2.578694 0.001048 0.173633 22 1 0 3.467620 0.000839 -0.481953 23 1 0 2.876931 0.001936 1.225750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401921 1.411434 0.000000 4 C 2.732782 2.401909 1.382773 0.000000 5 C 3.012493 3.157507 2.831488 2.301053 0.000000 6 C 2.301017 2.831449 3.157488 3.012552 1.383398 7 H 3.814566 3.385361 2.134907 1.088927 2.702994 8 H 1.088927 2.134905 3.385366 3.814564 3.751182 9 C 2.559462 2.922506 2.518454 1.514630 2.845828 10 H 3.280549 3.499494 3.004899 2.129067 3.894764 11 C 1.514632 2.518512 2.922592 2.559465 3.201905 12 H 3.324555 3.844682 3.387250 2.155782 2.805811 13 H 2.129114 3.005270 3.500006 3.280879 4.280351 14 H 2.155757 3.387176 3.844520 3.324267 3.333168 15 H 2.145432 1.087078 2.167298 3.377784 3.898103 16 H 3.377780 2.167295 1.087077 2.145450 3.427741 17 O 3.853460 3.555287 3.067637 2.931937 1.392858 18 O 2.931945 3.067596 3.555204 3.853459 2.259541 19 H 3.701202 3.975522 3.464794 2.518254 1.081404 20 H 2.518060 3.464628 3.975439 3.701229 2.212268 21 C 3.935949 3.694708 3.694625 3.935849 2.244520 22 H 4.848464 4.756947 4.756870 4.848371 2.863277 23 H 4.300979 3.741776 3.741690 4.300885 3.089235 6 7 8 9 10 6 C 0.000000 7 H 3.751269 0.000000 8 H 2.702908 4.890673 0.000000 9 C 3.202189 2.218842 3.541369 0.000000 10 H 4.280533 2.586034 4.223198 1.098725 0.000000 11 C 2.845652 3.541356 2.218834 1.557661 2.181340 12 H 3.334017 2.505012 4.211673 1.098319 1.746813 13 H 3.894557 4.223522 2.585915 2.181352 2.279749 14 H 2.805178 4.211331 2.505093 2.203800 2.897383 15 H 3.427706 4.268875 2.458055 4.009052 4.541748 16 H 3.898023 2.458080 4.268857 3.491855 3.866608 17 O 2.259484 3.069300 4.539918 3.946790 4.898676 18 O 1.392852 4.539931 3.069291 4.375120 5.404896 19 H 2.212285 2.635748 4.484856 2.777740 3.757248 20 H 1.081402 4.484943 2.635465 3.451059 4.500439 21 C 2.244541 4.311905 4.312046 4.822321 5.825665 22 H 2.863309 5.127877 5.128014 5.638805 6.680506 23 H 3.089212 4.650569 4.650703 5.375420 6.290419 11 12 13 14 15 11 C 0.000000 12 H 2.203803 0.000000 13 H 1.098723 2.897097 0.000000 14 H 1.098323 2.343535 1.746799 0.000000 15 H 3.491902 4.923050 3.866950 4.289312 0.000000 16 H 4.009141 4.289371 4.542329 4.922854 2.490684 17 O 4.374916 4.025260 5.404888 4.643210 4.010761 18 O 3.946676 4.643977 4.898583 4.024764 3.222802 19 H 3.450791 2.340393 4.500227 3.432563 4.832003 20 H 2.777421 3.433468 3.756708 2.339667 4.079320 21 C 4.822205 5.004917 5.825688 5.004321 3.831095 22 H 5.638654 5.653389 6.680434 5.652722 4.888804 23 H 5.375348 5.719744 6.290564 5.719232 3.608756 16 17 18 19 20 16 H 0.000000 17 O 3.222830 0.000000 18 O 4.010578 2.288098 0.000000 19 H 4.079504 2.109928 3.257692 0.000000 20 H 4.831878 3.257652 2.109944 2.692452 0.000000 21 C 3.830901 1.420439 1.420605 3.161866 3.161950 22 H 4.888619 2.074883 2.075064 3.563323 3.563460 23 H 3.608546 2.062510 2.062529 4.046406 4.046415 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806977 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102834 1.366382 0.286993 2 6 0 0.813619 0.705678 1.466769 3 6 0 0.813576 -0.705757 1.466737 4 6 0 1.102815 -1.366400 0.286926 5 6 0 -0.755763 -0.691619 -0.890020 6 6 0 -0.755809 0.691779 -0.889883 7 1 0 0.963975 -2.445345 0.238307 8 1 0 0.963986 2.445328 0.238426 9 6 0 2.082851 -0.778821 -0.707249 10 1 0 3.087880 -1.139700 -0.448636 11 6 0 2.082652 0.778839 -0.707422 12 1 0 1.883228 -1.171898 -1.713204 13 1 0 3.087700 1.140049 -0.449354 14 1 0 1.882487 1.171636 -1.713383 15 1 0 0.370352 1.245299 2.299873 16 1 0 0.370228 -1.245385 2.299791 17 8 0 -1.797148 -1.144034 -0.083241 18 8 0 -1.797162 1.144064 -0.083000 19 1 0 -0.450605 -1.346068 -1.695011 20 1 0 -0.450570 1.346384 -1.694713 21 6 0 -2.587429 -0.000124 0.207569 22 1 0 -3.494661 -0.000125 -0.422442 23 1 0 -2.855589 -0.000152 1.267751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990770 0.9274513 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084054854316 2.582087584787 0.542337458005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084054854316 2.582087584787 0.542337458005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084054854316 2.582087584787 0.542337458005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084054854316 2.582087584787 0.542337458005 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537516644060 1.333537286905 2.771791438231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537516644060 1.333537286905 2.771791438231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537516644060 1.333537286905 2.771791438231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537516644060 1.333537286905 2.771791438231 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.537435523084 -1.333686611891 2.771730410634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.537435523084 -1.333686611891 2.771730410634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.537435523084 -1.333686611891 2.771730410634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.537435523084 -1.333686611891 2.771730410634 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084018085205 -2.582122150351 0.542212448265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.084018085205 -2.582122150351 0.542212448265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.084018085205 -2.582122150351 0.542212448265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084018085205 -2.582122150351 0.542212448265 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.428185467027 -1.306970447386 -1.681894299221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.428185467027 -1.306970447386 -1.681894299221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.428185467027 -1.306970447386 -1.681894299221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.428185467027 -1.306970447386 -1.681894299221 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.428272592051 1.307273666592 -1.681634463882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.428272592051 1.307273666592 -1.681634463882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.428272592051 1.307273666592 -1.681634463882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.428272592051 1.307273666592 -1.681634463882 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.821648729825 -4.621032249422 0.450335307208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.821648729825 -4.621032249422 0.450335307208 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.821670337627 4.621000157308 0.450560411224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.821670337627 4.621000157308 0.450560411224 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 3.936017327629 -1.471759034056 -1.336506782485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 3.936017327629 -1.471759034056 -1.336506782485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 3.936017327629 -1.471759034056 -1.336506782485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 3.936017327629 -1.471759034056 -1.336506782485 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 5.835246664031 -2.153721172907 -0.847799851709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 5.835246664031 -2.153721172907 -0.847799851709 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 3.935642601690 1.471792843212 -1.336832997432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 3.935642601690 1.471792843212 -1.336832997432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 3.935642601690 1.471792843212 -1.336832997432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 3.935642601690 1.471792843212 -1.336832997432 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.558784491155 -2.214567041076 -3.237486387539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 3.558784491155 -2.214567041076 -3.237486387539 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 5.834907807601 2.154380709544 -0.849155385135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 5.834907807601 2.154380709544 -0.849155385135 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 3.557384322285 2.214071263845 -3.237824597616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 3.557384322285 2.214071263845 -3.237824597616 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.699864725733 2.353273326035 4.346130348065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.699864725733 2.353273326035 4.346130348065 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.699628649958 -2.353436538431 4.345975956380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.699628649958 -2.353436538431 4.345975956380 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.396116602289 -2.161911711924 -0.157302995310 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.396116602289 -2.161911711924 -0.157302995310 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.396116602289 -2.161911711924 -0.157302995310 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.396116602289 -2.161911711924 -0.157302995310 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.396144825209 2.161967774422 -0.156846712190 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.396144825209 2.161967774422 -0.156846712190 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.396144825209 2.161967774422 -0.156846712190 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.396144825209 2.161967774422 -0.156846712190 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.851519792446 -2.543699901181 -3.203106724895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.851519792446 -2.543699901181 -3.203106724895 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.851454393483 2.544296887027 -3.202544168826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.851454393483 2.544296887027 -3.202544168826 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889533111820 -0.000235034129 0.392248343888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889533111820 -0.000235034129 0.392248343888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889533111820 -0.000235034129 0.392248343888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889533111820 -0.000235034129 0.392248343888 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603952257478 -0.000235654533 -0.798299452243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603952257478 -0.000235654533 -0.798299452243 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396281055342 -0.000286908290 2.395702869081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396281055342 -0.000286908290 2.395702869081 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485269215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 3 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00071 0.00076 -0.00054 0.00142 0.00418 7 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00117 8 3PY 0.00031 -0.00029 0.00038 -0.00027 -0.00133 9 3PZ 0.00007 -0.00031 -0.00029 -0.00005 0.00027 10 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 18 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00091 -0.00033 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 23 3PY -0.00027 0.00010 0.00012 -0.00018 -0.00110 24 3PZ -0.00029 0.00017 -0.00013 -0.00010 0.00054 25 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 26 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 32 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 33 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 34 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 35 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 36 3S -0.00096 0.00014 0.00056 0.00021 -0.00042 37 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 38 3PY -0.00029 0.00004 -0.00012 0.00018 -0.00110 39 3PZ 0.00033 0.00001 -0.00013 -0.00010 -0.00054 40 4XX 0.00008 0.00002 -0.00003 -0.00015 0.00015 41 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 42 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 43 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 44 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 45 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 46 4 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 48 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00098 0.00033 -0.00054 0.00143 -0.00417 52 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 53 3PY 0.00041 0.00011 -0.00038 0.00028 -0.00133 54 3PZ -0.00021 -0.00024 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 C 1S 0.00001 0.00000 -0.00012 0.70297 -0.70143 62 2S 0.00021 0.00020 -0.00037 0.03465 -0.03557 63 2PX -0.00024 -0.00009 -0.00006 -0.00042 0.00032 64 2PY -0.00012 -0.00010 -0.00013 -0.00028 -0.00007 65 2PZ 0.00021 0.00009 0.00003 0.00052 -0.00061 66 3S -0.00190 -0.00087 0.00100 -0.00730 0.01890 67 3PX 0.00113 0.00010 -0.00084 -0.00005 0.00001 68 3PY 0.00057 0.00036 0.00051 0.00055 0.00447 69 3PZ -0.00103 -0.00012 0.00071 -0.00060 0.00249 70 4XX 0.00010 0.00003 0.00012 -0.00639 0.00610 71 4YY 0.00014 -0.00005 -0.00003 -0.00643 0.00589 72 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00606 73 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 74 4XZ -0.00007 -0.00002 -0.00017 -0.00020 0.00020 75 4YZ -0.00004 -0.00006 -0.00001 0.00008 -0.00001 76 6 C 1S -0.00001 0.00000 -0.00012 0.70109 0.70332 77 2S -0.00009 0.00028 -0.00037 0.03455 0.03567 78 2PX 0.00017 -0.00019 -0.00006 -0.00042 -0.00032 79 2PY -0.00005 0.00014 0.00013 0.00028 -0.00007 80 2PZ -0.00014 0.00018 0.00003 0.00052 0.00061 81 3S 0.00126 -0.00167 0.00100 -0.00724 -0.01892 82 3PX -0.00094 0.00062 -0.00084 -0.00005 -0.00002 83 3PY 0.00033 -0.00059 -0.00051 -0.00056 0.00447 84 3PZ 0.00085 -0.00059 0.00071 -0.00059 -0.00249 85 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 86 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00591 87 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 88 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 89 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 90 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 92 2S 0.00006 0.00002 -0.00012 -0.00010 0.00006 93 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 94 2S -0.00005 0.00005 -0.00012 -0.00011 -0.00006 95 9 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 96 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 97 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 98 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 99 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 100 3S -0.00092 -0.00027 0.00003 0.00021 0.00052 101 3PX 0.00046 0.00009 -0.00022 -0.00031 0.00031 102 3PY -0.00013 0.00011 0.00017 -0.00004 0.00019 103 3PZ -0.00015 -0.00008 0.00006 -0.00029 0.00052 104 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 105 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 106 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 107 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 108 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 109 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 110 10 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 111 2S -0.00010 0.00001 0.00011 0.00031 -0.00036 112 11 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 113 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 114 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 115 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 116 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 117 3S 0.00069 -0.00067 0.00003 0.00021 -0.00052 118 3PX -0.00037 0.00030 -0.00022 -0.00031 -0.00031 119 3PY -0.00017 -0.00003 -0.00017 0.00004 0.00019 120 3PZ 0.00010 -0.00014 0.00006 -0.00028 -0.00052 121 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 122 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 123 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 124 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 125 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 126 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 127 12 H 1S 0.00007 0.00002 -0.00002 -0.00003 0.00004 128 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 129 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 130 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 131 14 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 132 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 133 15 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 134 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 135 16 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 136 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 137 17 O 1S 0.85222 0.50910 -0.00006 -0.00003 0.00013 138 2S 0.02207 0.01327 0.00005 0.00011 0.00031 139 2PX 0.00011 0.00005 0.00010 -0.00010 0.00007 140 2PY 0.00076 0.00043 0.00000 0.00004 0.00003 141 2PZ -0.00027 -0.00016 -0.00005 0.00003 -0.00003 142 3S 0.01143 0.00652 0.00094 -0.00008 -0.00324 143 3PX 0.00029 0.00010 -0.00058 0.00043 -0.00052 144 3PY 0.00028 0.00027 -0.00045 -0.00072 -0.00023 145 3PZ -0.00022 -0.00003 0.00039 0.00015 0.00001 146 4XX -0.00706 -0.00421 -0.00014 -0.00015 0.00034 147 4YY -0.00710 -0.00428 -0.00049 -0.00001 0.00036 148 4ZZ -0.00707 -0.00416 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 150 4XZ 0.00002 0.00002 0.00017 0.00031 -0.00037 151 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 152 18 O 1S -0.50908 0.85223 -0.00006 -0.00003 -0.00013 153 2S -0.01314 0.02215 0.00005 0.00011 -0.00031 154 2PX -0.00007 0.00010 0.00010 -0.00010 -0.00007 155 2PY 0.00047 -0.00074 0.00000 -0.00004 0.00003 156 2PZ 0.00016 -0.00027 -0.00005 0.00003 0.00003 157 3S -0.00697 0.01116 0.00094 -0.00009 0.00324 158 3PX -0.00021 0.00023 -0.00058 0.00043 0.00052 159 3PY 0.00012 -0.00037 0.00045 0.00072 -0.00023 160 3PZ 0.00018 -0.00013 0.00039 0.00015 -0.00001 161 4XX 0.00422 -0.00705 -0.00014 -0.00015 -0.00034 162 4YY 0.00422 -0.00713 -0.00049 -0.00001 -0.00036 163 4ZZ 0.00425 -0.00701 0.00005 -0.00005 -0.00033 164 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 165 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 166 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 167 19 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 168 2S -0.00005 0.00009 0.00031 0.00163 -0.00088 169 20 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 170 2S 0.00008 0.00005 0.00031 0.00163 0.00089 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00009 0.00035 0.04865 -0.00053 0.00000 173 2PX 0.00007 0.00026 0.00093 0.00014 0.00000 174 2PY -0.00042 0.00011 0.00000 0.00000 -0.00006 175 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00068 -0.00268 -0.01346 0.00269 0.00000 177 3PX -0.00020 -0.00079 -0.00021 0.00125 0.00000 178 3PY 0.00115 -0.00029 0.00000 0.00000 -0.00003 179 3PZ 0.00003 0.00011 0.00041 -0.00115 0.00000 180 4XX 0.00004 0.00014 -0.00874 0.00018 0.00000 181 4YY 0.00009 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00018 0.00005 0.00000 0.00000 0.00004 184 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 185 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 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orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69718 6 3S 0.58678 7 3PX 0.33972 8 3PY 0.24543 9 3PZ 0.24617 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70787 33 2PX 0.60698 34 2PY 0.74878 35 2PZ 0.72128 36 3S 0.49776 37 3PX 0.40281 38 3PY 0.20002 39 3PZ 0.21533 40 4XX -0.01974 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60227 49 2PY 0.72573 50 2PZ 0.69716 51 3S 0.58679 52 3PX 0.33968 53 3PY 0.24543 54 3PZ 0.24620 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99220 62 2S 0.70368 63 2PX 0.60644 64 2PY 0.75456 65 2PZ 0.64393 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H 1S 0.52925 130 2S 0.32172 131 14 H 1S 0.53342 132 2S 0.33924 133 15 H 1S 0.53326 134 2S 0.34344 135 16 H 1S 0.53326 136 2S 0.34345 137 17 O 1S 1.99235 138 2S 0.89848 139 2PX 0.90464 140 2PY 0.96626 141 2PZ 1.04403 142 3S 1.01127 143 3PX 0.48631 144 3PY 0.56109 145 3PZ 0.60065 146 4XX 0.00299 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 O 1S 1.99235 153 2S 0.89849 154 2PX 0.90462 155 2PY 0.96622 156 2PZ 1.04401 157 3S 1.01134 158 3PX 0.48635 159 3PY 0.56110 160 3PZ 0.60066 161 4XX 0.00298 162 4YY -0.00141 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00583 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.52886 170 2S 0.31107 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67633 174 2PY 0.53364 175 2PZ 0.77481 176 3S 0.44897 177 3PX 0.18881 178 3PY 0.10122 179 3PZ 0.28844 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996742 0.567572 -0.040450 -0.023076 -0.005101 0.108681 2 C 0.567572 4.863713 0.513839 -0.040455 -0.027136 -0.014277 3 C -0.040450 0.513839 4.863773 0.567550 -0.014278 -0.027141 4 C -0.023076 -0.040455 0.567550 4.996747 0.108682 -0.005097 5 C -0.005101 -0.027136 -0.014278 0.108682 4.925818 0.511385 6 C 0.108681 -0.014277 -0.027141 -0.005097 0.511385 4.925823 7 H 0.000197 0.007059 -0.038392 0.361728 -0.008924 0.000944 8 H 0.361727 -0.038390 0.007059 0.000197 0.000945 -0.008926 9 C -0.035094 -0.030114 -0.024797 0.371234 -0.016332 -0.008677 10 H 0.002203 0.001829 -0.005810 -0.034294 0.002106 0.000388 11 C 0.371244 -0.024795 -0.030121 -0.035088 -0.008676 -0.016329 12 H 0.001631 0.000899 0.003490 -0.037700 -0.005284 0.000464 13 H -0.034285 -0.005802 0.001826 0.002207 0.000388 0.002107 14 H -0.037716 0.003489 0.000900 0.001627 0.000464 -0.005293 15 H -0.049076 0.366954 -0.050072 0.005863 0.000247 0.000046 16 H 0.005862 -0.050070 0.366954 -0.049076 0.000046 0.000247 17 O -0.000063 0.002494 0.001624 -0.020445 0.232661 -0.040899 18 O -0.020448 0.001624 0.002496 -0.000063 -0.040895 0.232643 19 H 0.001566 0.001155 -0.000241 -0.025380 0.363414 -0.045548 20 H -0.025389 -0.000242 0.001156 0.001566 -0.045553 0.363410 21 C 0.001062 0.002093 0.002094 0.001062 -0.062523 -0.062506 22 H -0.000104 0.000173 0.000173 -0.000104 0.005054 0.005052 23 H 0.000223 -0.000027 -0.000027 0.000223 0.005086 0.005085 7 8 9 10 11 12 1 C 0.000197 0.361727 -0.035094 0.002203 0.371244 0.001631 2 C 0.007059 -0.038390 -0.030114 0.001829 -0.024795 0.000899 3 C -0.038392 0.007059 -0.024797 -0.005810 -0.030121 0.003490 4 C 0.361728 0.000197 0.371234 -0.034294 -0.035088 -0.037700 5 C -0.008924 0.000945 -0.016332 0.002106 -0.008676 -0.005284 6 C 0.000944 -0.008926 -0.008677 0.000388 -0.016329 0.000464 7 H 0.610157 -0.000003 -0.053190 -0.000541 0.005215 -0.001213 8 H -0.000003 0.610156 0.005215 -0.000109 -0.053192 -0.000165 9 C -0.053190 0.005215 5.075072 0.368644 0.329148 0.356916 10 H -0.000541 -0.000109 0.368644 0.601473 -0.035156 -0.043447 11 C 0.005215 -0.053192 0.329148 -0.035156 5.075090 -0.028745 12 H -0.001213 -0.000165 0.356916 -0.043447 -0.028745 0.625230 13 H -0.000109 -0.000544 -0.035153 -0.010679 0.368638 0.004710 14 H -0.000165 -0.001209 -0.028744 0.004713 0.356906 -0.011487 15 H -0.000146 -0.007911 -0.000116 -0.000002 0.005622 0.000016 16 H -0.007911 -0.000146 0.005622 -0.000064 -0.000116 -0.000185 17 O 0.000694 -0.000014 0.000367 -0.000024 0.000172 0.000142 18 O -0.000014 0.000695 0.000172 -0.000001 0.000367 -0.000004 19 H 0.000007 -0.000045 -0.002062 -0.000275 0.000177 0.007905 20 H -0.000045 0.000007 0.000178 0.000014 -0.002069 -0.000510 21 C -0.000074 -0.000074 0.000003 0.000000 0.000003 -0.000011 22 H 0.000000 0.000000 0.000003 0.000000 0.000003 0.000001 23 H 0.000003 0.000003 -0.000003 0.000000 -0.000003 -0.000001 13 14 15 16 17 18 1 C -0.034285 -0.037716 -0.049076 0.005862 -0.000063 -0.020448 2 C -0.005802 0.003489 0.366954 -0.050070 0.002494 0.001624 3 C 0.001826 0.000900 -0.050072 0.366954 0.001624 0.002496 4 C 0.002207 0.001627 0.005863 -0.049076 -0.020445 -0.000063 5 C 0.000388 0.000464 0.000247 0.000046 0.232661 -0.040895 6 C 0.002107 -0.005293 0.000046 0.000247 -0.040899 0.232643 7 H -0.000109 -0.000165 -0.000146 -0.007911 0.000694 -0.000014 8 H -0.000544 -0.001209 -0.007911 -0.000146 -0.000014 0.000695 9 C -0.035153 -0.028744 -0.000116 0.005622 0.000367 0.000172 10 H -0.010679 0.004713 -0.000002 -0.000064 -0.000024 -0.000001 11 C 0.368638 0.356906 0.005622 -0.000116 0.000172 0.000367 12 H 0.004710 -0.011487 0.000016 -0.000185 0.000142 -0.000004 13 H 0.601477 -0.043452 -0.000064 -0.000002 -0.000001 -0.000024 14 H -0.043452 0.625265 -0.000185 0.000016 -0.000004 0.000142 15 H -0.000064 -0.000185 0.612036 -0.007056 -0.000013 0.000455 16 H -0.000002 0.000016 -0.007056 0.612035 0.000455 -0.000013 17 O -0.000001 -0.000004 -0.000013 0.000455 8.198818 -0.046014 18 O -0.000024 0.000142 0.000455 -0.000013 -0.046014 8.198913 19 H 0.000014 -0.000511 0.000012 -0.000105 -0.034868 0.002095 20 H -0.000275 0.007918 -0.000105 0.000012 0.002095 -0.034864 21 C 0.000000 -0.000011 0.000109 0.000109 0.265701 0.265639 22 H 0.000000 0.000001 0.000002 0.000002 -0.050480 -0.050457 23 H 0.000000 -0.000001 0.000088 0.000088 -0.034085 -0.034081 19 20 21 22 23 1 C 0.001566 -0.025389 0.001062 -0.000104 0.000223 2 C 0.001155 -0.000242 0.002093 0.000173 -0.000027 3 C -0.000241 0.001156 0.002094 0.000173 -0.000027 4 C -0.025380 0.001566 0.001062 -0.000104 0.000223 5 C 0.363414 -0.045553 -0.062523 0.005054 0.005086 6 C -0.045548 0.363410 -0.062506 0.005052 0.005085 7 H 0.000007 -0.000045 -0.000074 0.000000 0.000003 8 H -0.000045 0.000007 -0.000074 0.000000 0.000003 9 C -0.002062 0.000178 0.000003 0.000003 -0.000003 10 H -0.000275 0.000014 0.000000 0.000000 0.000000 11 C 0.000177 -0.002069 0.000003 0.000003 -0.000003 12 H 0.007905 -0.000510 -0.000011 0.000001 -0.000001 13 H 0.000014 -0.000275 0.000000 0.000000 0.000000 14 H -0.000511 0.007918 -0.000011 0.000001 -0.000001 15 H 0.000012 -0.000105 0.000109 0.000002 0.000088 16 H -0.000105 0.000012 0.000109 0.000002 0.000088 17 O -0.034868 0.002095 0.265701 -0.050480 -0.034085 18 O 0.002095 -0.034864 0.265639 -0.050457 -0.034081 19 H 0.566946 -0.000242 0.005511 0.000721 -0.000316 20 H -0.000242 0.566951 0.005511 0.000721 -0.000316 21 C 0.005511 0.005511 4.653398 0.344924 0.370048 22 H 0.000721 0.000721 0.344924 0.685950 -0.067650 23 H -0.000316 -0.000316 0.370048 -0.067650 0.603084 Mulliken charges: 1 1 C -0.147908 2 C -0.101584 3 C -0.101605 4 C -0.147906 5 C 0.078405 6 C 0.078417 7 H 0.124722 8 H 0.124725 9 C -0.278293 10 H 0.149030 11 C -0.278294 12 H 0.127349 13 H 0.149022 14 H 0.127340 15 H 0.123298 16 H 0.123297 17 O -0.478311 18 O -0.478362 19 H 0.160069 20 H 0.160070 21 C 0.207927 22 H 0.126017 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C 0.021713 3 C 0.021692 4 C -0.023184 5 C 0.238474 6 C 0.238488 9 C -0.001913 11 C -0.001933 17 O -0.478311 18 O -0.478362 21 C 0.486520 APT charges: 1 1 C 0.096322 2 C -0.068008 3 C -0.068094 4 C 0.096401 5 C 0.311542 6 C 0.311556 7 H -0.023350 8 H -0.023345 9 C 0.094281 10 H -0.051921 11 C 0.094296 12 H -0.045908 13 H -0.051916 14 H -0.045919 15 H 0.007985 16 H 0.007985 17 O -0.647165 18 O -0.647096 19 H 0.010286 20 H 0.010275 21 C 0.812937 22 H -0.128395 23 H -0.052749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072976 2 C -0.060023 3 C -0.060109 4 C 0.073051 5 C 0.321828 6 C 0.321831 9 C -0.003548 11 C -0.003539 17 O -0.647165 18 O -0.647096 21 C 0.631794 Electronic spatial extent (au): = 1485.1435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= 0.0010 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0010 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7684 YYY= 0.0006 ZZZ= -0.9047 XYY= 4.0790 XXY= -0.0026 XXZ= 0.4503 XZZ= -11.0206 YZZ= -0.0010 YYZ= -2.8064 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8216 XXXY= 0.0095 XXXZ= -18.8558 YYYX= 0.0014 YYYZ= 0.0004 ZZZX= -10.3960 ZZZY= 0.0054 XXYY= -281.2165 XXZZ= -255.2230 YYZZ= -134.5005 XXYZ= -0.0019 YYXZ= -1.1867 ZZXY= 0.0003 N-N= 6.491485269215D+02 E-N=-2.463404821750D+03 KE= 4.958693094691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026213 2 O -19.168146 29.026406 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184997 15.891301 9 O -10.184982 15.885114 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290472 13 O -1.006408 2.783782 14 O -0.830583 1.393777 15 O -0.761101 1.732925 16 O -0.735993 1.473514 17 O -0.729958 1.511908 18 O -0.641462 1.871426 19 O -0.607852 1.696887 20 O -0.606735 1.505009 21 O -0.585295 1.405903 22 O -0.528811 1.344193 23 O -0.500668 1.235634 24 O -0.494693 0.988546 25 O -0.470843 1.372460 26 O -0.453095 1.129749 27 O -0.451443 1.558035 28 O -0.439882 1.455822 29 O -0.408474 1.373780 30 O -0.397517 1.222881 31 O -0.388483 1.335243 32 O -0.379532 1.738004 33 O -0.362681 1.577217 34 O -0.351210 2.030520 35 O -0.345828 1.372152 36 O -0.328505 2.080170 37 O -0.322521 1.474553 38 O -0.317248 1.376124 39 O -0.274649 1.485687 40 O -0.196482 1.364464 41 O -0.190515 1.731278 42 V -0.004620 1.485933 43 V 0.015432 1.609499 44 V 0.081002 0.915246 45 V 0.109309 1.687710 46 V 0.112677 1.183751 47 V 0.119648 0.934076 48 V 0.130579 1.027794 49 V 0.133835 1.168562 50 V 0.145663 1.769717 51 V 0.154506 1.476232 52 V 0.169648 1.340490 53 V 0.171652 1.165897 54 V 0.175191 1.480808 55 V 0.180017 1.673992 56 V 0.197235 1.280009 57 V 0.202998 1.210208 58 V 0.212507 2.247434 59 V 0.242898 1.377339 60 V 0.243186 1.426372 61 V 0.247893 1.298376 62 V 0.305768 1.659868 63 V 0.317430 1.461577 64 V 0.328673 1.784344 65 V 0.375846 2.420573 66 V 0.435524 1.974860 67 V 0.470779 1.836064 68 V 0.482678 1.849508 69 V 0.487317 1.723783 70 V 0.505735 1.943539 71 V 0.530408 2.089335 72 V 0.534095 2.108572 73 V 0.546822 2.682766 74 V 0.570172 2.010605 75 V 0.573648 2.105132 76 V 0.582501 1.893118 77 V 0.582922 2.332986 78 V 0.605968 2.037509 79 V 0.626448 1.941505 80 V 0.646685 2.544754 81 V 0.651716 2.585758 82 V 0.680284 2.396488 83 V 0.691771 2.207482 84 V 0.725479 2.419976 85 V 0.738150 2.502927 86 V 0.747113 2.102218 87 V 0.763059 2.595398 88 V 0.804861 2.689971 89 V 0.813033 2.493409 90 V 0.824738 2.636189 91 V 0.835676 2.550318 92 V 0.847813 2.543813 93 V 0.849114 2.717475 94 V 0.859110 2.467542 95 V 0.866605 2.758930 96 V 0.882295 2.477116 97 V 0.888055 2.763395 98 V 0.891083 2.716568 99 V 0.897250 2.421035 100 V 0.904016 2.640441 101 V 0.919501 2.645891 102 V 0.950549 2.581707 103 V 0.962276 2.723187 104 V 0.973369 2.502698 105 V 0.985603 2.701671 106 V 1.011359 2.626943 107 V 1.053440 2.444082 108 V 1.076114 2.863432 109 V 1.120442 2.670302 110 V 1.129669 2.448803 111 V 1.140317 2.491330 112 V 1.148105 2.912317 113 V 1.199619 2.731673 114 V 1.202988 2.410001 115 V 1.251517 2.443008 116 V 1.289976 2.614596 117 V 1.314332 3.088303 118 V 1.329326 2.513778 119 V 1.399918 2.550914 120 V 1.415034 2.593794 121 V 1.441402 2.613812 122 V 1.462980 2.614752 123 V 1.486730 2.665670 124 V 1.533141 2.751285 125 V 1.563859 2.815577 126 V 1.584148 2.784671 127 V 1.629005 2.826461 128 V 1.644022 2.794672 129 V 1.679862 2.875105 130 V 1.732421 2.883865 131 V 1.746842 2.873346 132 V 1.759803 3.108723 133 V 1.792157 3.008158 134 V 1.857996 3.081154 135 V 1.870898 3.167632 136 V 1.893812 3.375219 137 V 1.898640 3.266047 138 V 1.944176 3.272841 139 V 1.961285 3.454029 140 V 1.963133 3.439902 141 V 1.988868 3.731254 142 V 2.013156 3.677572 143 V 2.015461 3.676366 144 V 2.023246 3.500491 145 V 2.059249 3.569067 146 V 2.077817 3.498408 147 V 2.098823 3.469773 148 V 2.113567 3.535450 149 V 2.181242 3.674405 150 V 2.183736 3.631582 151 V 2.237843 3.551383 152 V 2.261895 3.625868 153 V 2.278217 3.580905 154 V 2.279628 3.533980 155 V 2.316286 3.724499 156 V 2.318616 3.591507 157 V 2.372399 3.754122 158 V 2.414593 3.847202 159 V 2.448603 3.809399 160 V 2.459895 3.794917 161 V 2.464065 3.874424 162 V 2.482333 3.840173 163 V 2.510896 4.035300 164 V 2.550415 3.953394 165 V 2.590779 4.382859 166 V 2.633657 4.414812 167 V 2.648748 4.252936 168 V 2.674130 4.230545 169 V 2.691908 4.389545 170 V 2.701509 4.314838 171 V 2.754755 4.306811 172 V 2.767600 4.287628 173 V 2.803463 4.638538 174 V 2.888684 4.501873 175 V 2.896743 4.660072 176 V 2.943395 4.756899 177 V 3.132758 4.935420 178 V 3.137586 4.878544 179 V 4.011891 10.923915 180 V 4.124320 10.774075 181 V 4.127735 10.127368 182 V 4.223124 10.317908 183 V 4.288356 10.231826 184 V 4.360765 10.435638 185 V 4.379915 10.329795 186 V 4.448626 10.394574 187 V 4.509003 10.502699 188 V 4.603261 10.567486 189 V 4.870966 11.529709 Total kinetic energy from orbitals= 4.958693094691D+02 Exact polarizability: 113.354 0.000 96.187 1.769 -0.001 95.221 Approx polarizability: 162.473 -0.001 176.000 16.889 -0.001 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9310 -6.4169 -4.7842 -4.5668 0.0003 0.0005 Low frequencies --- 0.0006 65.8780 111.0992 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842012 6.7623818 5.4558463 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9310 65.8676 111.0984 Red. masses -- 7.0576 3.4205 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 0.12 0.04 -0.03 0.03 0.00 0.01 2 6 0.01 0.06 -0.03 0.08 0.09 -0.01 0.07 0.00 0.02 3 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 0.07 0.00 0.02 4 6 0.28 -0.09 0.21 -0.12 0.04 0.03 0.03 0.00 0.01 5 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 0.06 6 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 0.06 7 1 0.13 -0.06 0.10 -0.21 0.05 0.05 0.03 0.00 0.02 8 1 0.13 0.06 0.10 0.21 0.05 -0.05 0.03 0.00 0.02 9 6 0.00 0.00 0.01 0.02 -0.07 0.11 -0.02 0.00 -0.04 10 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 -0.01 0.00 -0.08 11 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 -0.02 0.00 -0.04 12 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 -0.06 0.00 -0.03 13 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 -0.01 0.00 -0.08 14 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 -0.06 0.00 -0.03 15 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 0.11 0.00 0.04 16 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 0.11 0.00 0.04 17 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 0.01 0.08 18 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 -0.01 0.08 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 0.06 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 0.06 21 6 -0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 -0.24 22 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 -0.62 23 1 -0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 -0.35 4 5 6 A A A Frequencies -- 131.8475 162.6234 167.6249 Red. masses -- 4.4018 2.6033 4.6586 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 4 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 5 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 6 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 7 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 10 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.01 -0.14 11 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.04 12 1 -0.22 0.16 -0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 13 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 14 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.19 0.00 -0.01 15 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 16 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 17 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.19 18 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.15 0.02 -0.20 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5602 264.5671 391.1433 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 3 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 4 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 5 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 6 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 9 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 10 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 11 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 12 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 13 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 16 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 17 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 18 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5260 549.2873 582.5718 Red. masses -- 3.2829 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0082 1.1342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 2 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 3 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 4 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 5 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 6 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 7 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 9 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 10 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 11 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 12 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 13 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 14 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 16 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 17 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 18 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 19 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3793 700.9937 744.6246 Red. masses -- 5.4916 1.1696 6.5799 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4054 19.8453 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 3 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 4 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 5 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 6 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 7 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 11 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 12 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 13 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 14 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 16 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 17 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 18 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1985 817.5861 818.3780 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4370 0.9494 26.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 2 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 3 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 4 6 -0.01 0.04 -0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 5 6 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 6 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 7 1 0.12 0.02 0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 8 1 0.12 -0.02 0.03 0.49 0.14 0.29 0.02 0.00 0.02 9 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 10 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 11 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 12 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 13 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 14 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 15 1 0.27 0.08 0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 16 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 17 8 0.00 0.01 0.00 -0.03 -0.03 0.02 0.01 -0.03 -0.01 18 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 -0.01 -0.03 0.01 19 1 0.38 -0.18 0.33 0.01 0.02 0.04 0.40 -0.20 0.48 20 1 0.38 0.18 0.33 -0.01 0.02 -0.04 -0.40 -0.20 -0.48 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.6003 849.3894 866.8393 Red. masses -- 1.9910 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6361 1.7942 11.9651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 2 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 3 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 4 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 6 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 7 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 8 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 9 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 10 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 11 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 12 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 13 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 14 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 15 1 0.09 0.02 -0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 16 1 0.09 -0.02 -0.05 -0.26 -0.01 -0.19 0.14 -0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 19 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8615 961.4585 961.7355 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1788 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 2 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 3 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 4 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 5 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 6 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 9 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 11 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 12 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 13 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.53 0.12 0.32 16 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.01 0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1221 1008.1362 1016.8934 Red. masses -- 3.5434 1.7772 5.8217 Frc consts -- 1.9729 1.0642 3.5469 IR Inten -- 62.0233 6.3566 2.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 2 6 0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 3 6 -0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 4 6 0.00 0.04 -0.01 0.06 -0.08 0.02 0.03 0.02 0.02 5 6 -0.05 0.00 0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 6 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 7 1 0.07 0.03 0.00 -0.51 0.01 -0.25 -0.11 0.05 0.04 8 1 -0.07 0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 9 6 0.03 -0.02 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 10 1 0.02 -0.03 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 11 6 -0.03 -0.02 0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 12 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 13 1 -0.02 -0.03 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 14 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 15 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 16 1 -0.01 -0.02 0.02 0.33 -0.04 0.01 0.08 0.05 0.02 17 8 -0.06 0.17 -0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 18 8 0.06 0.17 0.02 0.01 0.02 0.00 0.00 0.18 0.07 19 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 0.23 -0.12 -0.13 20 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9501 1051.8562 1072.3457 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6110 5.3944 82.5785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 2 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 3 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 4 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 5 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 6 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 7 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 8 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 9 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 10 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 11 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 12 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 13 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 14 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 15 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 16 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 17 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 18 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 19 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.28 0.52 -0.16 20 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 21 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 0.01 22 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2223 1111.3752 1163.9629 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4142 4.7887 9.4417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 5 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 6 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 7 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 8 1 -0.01 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 10 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 11 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 12 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 13 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 16 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 17 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 18 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 19 1 -0.60 0.08 -0.08 -0.05 -0.08 0.02 -0.07 -0.13 0.07 20 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6622 1191.3289 1198.8631 Red. masses -- 1.1788 1.1627 1.9787 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.1835 0.0073 235.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 2 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 3 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 4 6 0.00 0.00 0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 5 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 6 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 7 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 8 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 9 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 11 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 13 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 14 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 15 1 0.06 0.37 -0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 16 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 0.03 -0.21 -0.12 17 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 18 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 19 1 0.03 0.06 -0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 20 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5670 1233.9271 1290.5960 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3216 4.8114 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 5 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 6 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 11 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 12 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 13 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 14 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 15 1 0.00 -0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 16 1 0.00 -0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 17 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.03 0.08 -0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 20 1 -0.03 0.08 0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 21 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0133 1324.0198 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8591 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 5 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 8 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 9 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 10 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 11 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 12 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 13 1 -0.02 0.07 0.03 -0.13 0.27 0.13 0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 15 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 16 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 17 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 20 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1414 1459.6465 1461.2605 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7883 5.4403 58.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 2 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 4 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 5 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 6 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 7 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 9 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 10 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 11 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 13 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 16 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 17 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 19 1 0.00 0.00 0.00 0.11 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.18 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5672 1518.1601 1539.0067 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7044 0.8048 9.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 2 6 -0.02 0.12 0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 3 6 -0.02 -0.12 0.04 -0.01 0.01 0.02 0.00 0.04 0.02 4 6 0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 7 1 -0.22 0.01 0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 8 1 -0.22 -0.01 0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 9 6 -0.01 0.03 0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 10 1 -0.06 -0.07 0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 11 6 -0.01 -0.03 0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 12 1 -0.11 -0.10 0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 13 1 -0.06 0.07 0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 14 1 -0.11 0.10 0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 -0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 16 1 -0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.04 -0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 20 1 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9793 1573.4763 1613.1486 Red. masses -- 2.6965 1.2341 3.8025 Frc consts -- 3.9110 1.8002 5.8300 IR Inten -- 18.6360 1.2048 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 2 6 0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 3 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 4 6 -0.03 0.08 0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 5 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 6 6 0.00 0.13 0.01 -0.01 0.05 0.01 0.01 0.00 0.00 7 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 9 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 10 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 11 6 -0.02 0.02 0.01 0.00 0.01 0.00 0.02 0.01 -0.03 12 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 13 1 0.06 0.04 -0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 14 1 0.31 0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 16 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 17 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.08 0.05 -0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 20 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7153 3016.4981 3032.3254 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.7009 36.2155 76.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 10 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.15 11 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 12 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 13 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4165 3058.2820 3111.4606 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2503 IR Inten -- 3.7654 54.7746 40.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 10 1 0.35 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 11 6 0.04 -0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 12 1 0.11 0.21 0.55 -0.10 -0.19 -0.49 0.00 0.00 0.00 13 1 -0.37 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 14 1 -0.11 0.20 -0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3517 3163.3293 3182.8038 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0057 2.4063 29.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 2 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 3 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 4 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 8 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 15 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 16 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6363 3240.2320 3259.6143 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2852 0.3586 8.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 6 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 7 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.21 0.43 0.52 0.20 -0.44 -0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.51 0.20 0.44 -0.51 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.888131806.408441945.91474 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00002 Z 0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38772 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.85 189.70 233.98 241.17 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.20 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.43 2134.52 2184.29 2214.28 2257.41 2263.88 2320.96 4268.44 4340.06 4362.83 4364.40 4400.18 4476.69 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133102D-72 -72.875814 -167.802764 Total V=0 0.126444D+17 16.101898 37.075991 Vib (Bot) 0.279885D-86 -86.553020 -199.295693 Vib (Bot) 1 0.313288D+01 0.495944 1.141952 Vib (Bot) 2 0.184308D+01 0.265545 0.611440 Vib (Bot) 3 0.154550D+01 0.189069 0.435348 Vib (Bot) 4 0.124214D+01 0.094171 0.216837 Vib (Bot) 5 0.120317D+01 0.080327 0.184960 Vib (Bot) 6 0.845961D+00 -0.072650 -0.167282 Vib (Bot) 7 0.732489D+00 -0.135199 -0.311307 Vib (Bot) 8 0.458615D+00 -0.338552 -0.779545 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191168 Vib (Bot) 10 0.285898D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343641 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265884D+03 2.424693 5.583062 Vib (V=0) 1 0.367253D+01 0.564965 1.300880 Vib (V=0) 2 0.240970D+01 0.381963 0.879503 Vib (V=0) 3 0.212437D+01 0.327230 0.753474 Vib (V=0) 4 0.183900D+01 0.264581 0.609221 Vib (V=0) 5 0.180293D+01 0.255978 0.589411 Vib (V=0) 6 0.148267D+01 0.171046 0.393848 Vib (V=0) 7 0.138687D+01 0.142036 0.327050 Vib (V=0) 8 0.117847D+01 0.071320 0.164221 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645098D+06 5.809626 13.377158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001437 -0.000001116 -0.000004772 2 6 -0.000002546 0.000000110 0.000003090 3 6 0.000001566 -0.000000068 -0.000002379 4 6 -0.000001098 0.000000874 0.000002082 5 6 0.000001492 -0.000005880 -0.000000143 6 6 -0.000003034 -0.000006821 -0.000000283 7 1 0.000000844 -0.000000337 -0.000001737 8 1 -0.000001359 -0.000000256 0.000000268 9 6 0.000000398 -0.000000327 -0.000000170 10 1 0.000000519 0.000000713 -0.000002663 11 6 0.000000560 -0.000000852 -0.000001990 12 1 0.000002019 -0.000000522 -0.000000787 13 1 0.000000254 0.000000414 -0.000000635 14 1 -0.000000284 -0.000000619 -0.000000665 15 1 -0.000001194 0.000000294 -0.000000199 16 1 -0.000001678 0.000000358 0.000000243 17 8 -0.000015713 0.000037535 0.000006006 18 8 0.000020295 0.000036574 -0.000003622 19 1 -0.000001692 -0.000000913 0.000001594 20 1 0.000002966 -0.000001214 -0.000000597 21 6 0.000000796 -0.000052906 0.000004306 22 1 -0.000001372 -0.000010827 0.000001101 23 1 -0.000000302 0.000005786 0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052906 RMS 0.000009800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033642 RMS 0.000004409 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40585 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D67 1 -0.56948 -0.56941 0.17308 -0.17306 -0.15254 D64 D31 D5 D16 D45 1 0.15253 0.12040 -0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 79.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014405 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 4.34829 0.00000 0.00000 0.00003 0.00003 4.34833 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R13 2.63212 0.00001 0.00000 0.00000 0.00000 2.63212 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R16 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.68424 0.00003 0.00000 0.00016 0.00016 2.68440 R23 2.68455 -0.00003 0.00000 -0.00016 -0.00016 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A2 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A3 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A4 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A5 1.64388 0.00000 0.00000 0.00006 0.00006 1.64393 A6 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A7 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A8 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A13 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A14 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A15 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A16 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A17 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A18 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A19 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A20 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A21 1.54614 0.00000 0.00000 -0.00009 -0.00009 1.54605 A22 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A23 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A24 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A25 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A26 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A27 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A28 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A29 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A30 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A31 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A32 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A33 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A34 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A35 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A39 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A40 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A41 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84729 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A44 1.84716 0.00001 0.00000 0.00005 0.00005 1.84721 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A47 1.91229 0.00000 0.00000 -0.00008 -0.00008 1.91220 A48 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A49 1.91211 0.00001 0.00000 0.00009 0.00009 1.91220 A50 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 D1 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D2 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D3 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D4 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D5 -0.58090 0.00000 0.00000 -0.00006 -0.00006 -0.58096 D6 2.81024 0.00000 0.00000 -0.00005 -0.00005 2.81018 D7 -0.99660 0.00000 0.00000 0.00009 0.00009 -0.99651 D8 1.00140 0.00000 0.00000 0.00005 0.00005 1.00145 D9 3.03982 0.00000 0.00000 0.00005 0.00005 3.03987 D10 -3.11074 0.00000 0.00000 0.00008 0.00008 -3.11066 D11 -1.11274 0.00000 0.00000 0.00004 0.00004 -1.11270 D12 0.92568 0.00000 0.00000 0.00004 0.00004 0.92572 D13 1.12700 0.00000 0.00000 0.00006 0.00006 1.12706 D14 3.12500 0.00000 0.00000 0.00001 0.00001 3.12502 D15 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D16 0.55019 0.00000 0.00000 0.00029 0.00029 0.55048 D17 -1.55840 0.00000 0.00000 0.00032 0.00032 -1.55809 D18 2.72511 0.00000 0.00000 0.00031 0.00031 2.72542 D19 -1.21368 0.00000 0.00000 0.00026 0.00026 -1.21342 D20 2.96091 0.00000 0.00000 0.00029 0.00029 2.96120 D21 0.96125 0.00000 0.00000 0.00028 0.00028 0.96153 D22 -3.00553 0.00000 0.00000 0.00019 0.00019 -3.00534 D23 1.16906 0.00000 0.00000 0.00022 0.00022 1.16928 D24 -0.83061 0.00000 0.00000 0.00022 0.00022 -0.83039 D25 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D26 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89298 D27 2.89304 0.00000 0.00000 -0.00005 -0.00005 2.89298 D28 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D29 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15235 D30 -2.98728 0.00000 0.00000 0.00004 0.00004 -2.98724 D31 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D32 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D33 -0.09525 0.00000 0.00000 0.00005 0.00005 -0.09520 D34 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D35 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D36 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D37 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D38 3.11057 0.00000 0.00000 0.00009 0.00009 3.11066 D39 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D40 -0.92576 0.00000 0.00000 0.00004 0.00004 -0.92572 D41 -1.12712 0.00000 0.00000 0.00006 0.00006 -1.12706 D42 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D43 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D44 1.55777 0.00000 0.00000 0.00032 0.00032 1.55809 D45 -0.55077 0.00000 0.00000 0.00029 0.00029 -0.55048 D46 -2.72574 0.00000 0.00000 0.00031 0.00031 -2.72543 D47 -2.96149 0.00000 0.00000 0.00029 0.00029 -2.96120 D48 1.21317 0.00000 0.00000 0.00026 0.00026 1.21342 D49 -0.96181 0.00000 0.00000 0.00028 0.00028 -0.96153 D50 -1.16950 0.00000 0.00000 0.00022 0.00022 -1.16928 D51 3.00515 0.00000 0.00000 0.00019 0.00019 3.00534 D52 0.83018 0.00000 0.00000 0.00021 0.00021 0.83039 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 -1.91786 0.00000 0.00000 -0.00008 -0.00008 -1.91794 D55 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D56 1.91800 0.00000 0.00000 -0.00006 -0.00006 1.91794 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.59245 0.00000 0.00000 0.00005 0.00005 -2.59240 D59 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D60 2.59234 0.00000 0.00000 0.00006 0.00006 2.59239 D61 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D62 2.16058 0.00000 0.00000 0.00008 0.00008 2.16065 D63 0.18710 0.00000 0.00000 0.00006 0.00006 0.18717 D64 -2.47173 0.00000 0.00000 -0.00001 -0.00001 -2.47174 D65 -2.16062 0.00000 0.00000 -0.00003 -0.00003 -2.16065 D66 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D67 2.47184 0.00000 0.00000 -0.00010 -0.00010 2.47174 D68 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D69 2.09774 0.00000 0.00000 -0.00042 -0.00042 2.09732 D70 -2.16691 0.00000 0.00000 -0.00041 -0.00041 -2.16732 D71 -2.09690 0.00000 0.00000 -0.00042 -0.00042 -2.09732 D72 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D73 2.01900 0.00000 0.00000 -0.00045 -0.00045 2.01855 D74 2.16772 0.00000 0.00000 -0.00041 -0.00041 2.16732 D75 -2.01810 0.00000 0.00000 -0.00045 -0.00045 -2.01855 D76 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D77 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D78 1.78337 -0.00001 0.00000 -0.00012 -0.00012 1.78325 D79 -2.37589 0.00000 0.00000 -0.00015 -0.00015 -2.37604 D80 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D81 -1.78333 0.00000 0.00000 0.00008 0.00008 -1.78325 D82 2.37601 0.00000 0.00000 0.00003 0.00003 2.37604 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-9.423404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 2.301 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 2.3011 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R13 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0814 -DE/DX = 0.0 ! ! R15 R(6,18) 1.3929 -DE/DX = 0.0 ! ! R16 R(6,20) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5577 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4204 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.3163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 120.6714 -DE/DX = 0.0 ! ! A4 A(6,1,8) 99.4788 -DE/DX = 0.0 ! ! A5 A(6,1,11) 94.1872 -DE/DX = 0.0 ! ! A6 A(8,1,11) 115.9483 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5418 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.1303 -DE/DX = 0.0 ! ! A9 A(3,2,15) 119.7622 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5405 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.1316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 97.3166 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.0002 -DE/DX = 0.0 ! ! A15 A(3,4,9) 120.6665 -DE/DX = 0.0 ! ! A16 A(5,4,7) 99.4821 -DE/DX = 0.0 ! ! A17 A(5,4,9) 94.1941 -DE/DX = 0.0 ! ! A18 A(7,4,9) 115.9491 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.0511 -DE/DX = 0.0 ! ! A20 A(4,5,17) 102.2617 -DE/DX = 0.0 ! ! A21 A(4,5,19) 88.5875 -DE/DX = 0.0 ! ! A22 A(6,5,17) 108.9491 -DE/DX = 0.0 ! ! A23 A(6,5,19) 127.2481 -DE/DX = 0.0 ! ! A24 A(17,5,19) 116.4606 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.0496 -DE/DX = 0.0 ! ! A26 A(1,6,18) 102.264 -DE/DX = 0.0 ! ! A27 A(1,6,20) 88.5782 -DE/DX = 0.0 ! ! A28 A(5,6,18) 108.9535 -DE/DX = 0.0 ! ! A29 A(5,6,20) 127.2465 -DE/DX = 0.0 ! ! A30 A(18,6,20) 116.4626 -DE/DX = 0.0 ! ! A31 A(4,9,10) 108.0564 -DE/DX = 0.0 ! ! A32 A(4,9,11) 112.8255 -DE/DX = 0.0 ! ! A33 A(4,9,12) 110.166 -DE/DX = 0.0 ! ! A34 A(10,9,11) 109.1835 -DE/DX = 0.0 ! ! A35 A(10,9,12) 105.3245 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.963 -DE/DX = 0.0 ! ! A37 A(1,11,9) 112.8252 -DE/DX = 0.0 ! ! A38 A(1,11,13) 108.06 -DE/DX = 0.0 ! ! A39 A(1,11,14) 110.1636 -DE/DX = 0.0 ! ! A40 A(9,11,13) 109.1845 -DE/DX = 0.0 ! ! A41 A(9,11,14) 110.9626 -DE/DX = 0.0 ! ! A42 A(13,11,14) 105.3232 -DE/DX = 0.0 ! ! A43 A(5,17,21) 105.8417 -DE/DX = 0.0 ! ! A44 A(6,18,21) 105.8344 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2925 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.8895 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.5659 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.8924 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.5558 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.0243 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -99.6776 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 171.1541 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) 5.4522 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -33.2833 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -57.1011 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 57.376 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) 174.1688 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -178.2323 -DE/DX = 0.0 ! ! D11 D(8,1,6,18) -63.7551 -DE/DX = 0.0 ! ! D12 D(8,1,6,20) 53.0377 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) 64.5723 -DE/DX = 0.0 ! ! D14 D(11,1,6,18) 179.0494 -DE/DX = 0.0 ! ! D15 D(11,1,6,20) -64.1578 -DE/DX = 0.0 ! ! D16 D(2,1,11,9) 31.5235 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -89.29 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 156.1376 -DE/DX = 0.0 ! ! D19 D(6,1,11,9) -69.5387 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 169.6478 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 55.0753 -DE/DX = 0.0 ! ! D22 D(8,1,11,9) -172.2043 -DE/DX = 0.0 ! ! D23 D(8,1,11,13) 66.9821 -DE/DX = 0.0 ! ! D24 D(8,1,11,14) -47.5903 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0029 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) -165.7525 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 165.7587 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0033 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -66.0246 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -171.1584 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 33.2902 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 99.6766 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) -5.4572 -DE/DX = 0.0 ! ! D34 D(16,3,4,9) -161.0086 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 57.0905 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -57.3813 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -174.174 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 178.2223 -DE/DX = 0.0 ! ! D39 D(7,4,5,17) 63.7505 -DE/DX = 0.0 ! ! D40 D(7,4,5,19) -53.0421 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -64.5793 -DE/DX = 0.0 ! ! D42 D(9,4,5,17) -179.0511 -DE/DX = 0.0 ! ! D43 D(9,4,5,19) 64.1562 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 89.2534 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -31.5566 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) -156.1733 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -169.6808 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 69.5092 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) -55.1074 -DE/DX = 0.0 ! ! D50 D(7,4,9,10) -67.0077 -DE/DX = 0.0 ! ! D51 D(7,4,9,11) 172.1823 -DE/DX = 0.0 ! ! D52 D(7,4,9,12) 47.5656 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0061 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -109.8853 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 101.5764 -DE/DX = 0.0 ! ! D56 D(17,5,6,1) 109.8935 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0021 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) -148.5362 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -101.5788 -DE/DX = 0.0 ! ! D60 D(19,5,6,18) 148.5299 -DE/DX = 0.0 ! ! D61 D(19,5,6,20) -0.0084 -DE/DX = 0.0 ! ! D62 D(4,5,17,21) 123.7919 -DE/DX = 0.0 ! ! D63 D(6,5,17,21) 10.7202 -DE/DX = 0.0 ! ! D64 D(19,5,17,21) -141.6199 -DE/DX = 0.0 ! ! D65 D(1,6,18,21) -123.7946 -DE/DX = 0.0 ! ! D66 D(5,6,18,21) -10.7219 -DE/DX = 0.0 ! ! D67 D(20,6,18,21) 141.6261 -DE/DX = 0.0 ! ! D68 D(4,9,11,1) 0.0214 -DE/DX = 0.0 ! ! D69 D(4,9,11,13) 120.1914 -DE/DX = 0.0 ! ! D70 D(4,9,11,14) -124.1549 -DE/DX = 0.0 ! ! D71 D(10,9,11,1) -120.1436 -DE/DX = 0.0 ! ! D72 D(10,9,11,13) 0.0264 -DE/DX = 0.0 ! ! D73 D(10,9,11,14) 115.6801 -DE/DX = 0.0 ! ! D74 D(12,9,11,1) 124.2014 -DE/DX = 0.0 ! ! D75 D(12,9,11,13) -115.6286 -DE/DX = 0.0 ! ! D76 D(12,9,11,14) 0.0251 -DE/DX = 0.0 ! ! D77 D(5,17,21,18) -17.2663 -DE/DX = 0.0 ! ! D78 D(5,17,21,22) 102.1795 -DE/DX = 0.0 ! ! D79 D(5,17,21,23) -136.1283 -DE/DX = 0.0 ! ! D80 D(6,18,21,17) 17.2667 -DE/DX = 0.0 ! ! D81 D(6,18,21,22) -102.1772 -DE/DX = 0.0 ! ! 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.00000195|||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 8 minutes 59.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:39:25 2017.