Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5128. 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 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,8=2,9=2,10=2,28=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- 4-2 exo TS ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78014 0.79619 0.17134 C -0.78001 -0.54784 0.17148 H -1.57072 1.44033 -0.2224 H -1.57026 -1.19219 -0.22253 C 0.43974 1.41386 0.79872 H 0.41178 2.53154 0.78418 C 2.17401 1.12156 -0.3363 H 2.14319 1.52832 -1.38052 C 2.17394 -0.42782 -0.3364 H 2.14216 -0.83444 -1.38053 C 0.43988 -1.16495 0.79923 H 0.41266 -2.28266 0.78529 C 0.53415 0.88747 2.23761 H 1.46937 1.27882 2.71499 H -0.33453 1.27619 2.82654 C 0.53465 -0.63777 2.23784 H 1.47044 -1.02834 2.71496 H -0.3335 -1.02669 2.82748 C 3.49734 -0.79627 0.29261 C 3.49765 1.48978 0.29257 O 4.23256 0.34661 0.62259 O 4.03568 -1.86199 0.54261 O 4.03654 2.55531 0.54235 Add virtual bond connecting atoms C7 and C5 Dist= 3.96D+00. Add virtual bond connecting atoms C9 and C11 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0931 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5043 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.0932 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1211 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5494 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.2 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.5109 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.5351 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1206 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5252 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3984 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3985 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1116 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.2332 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6511 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.111 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 114.2264 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 119.6587 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.6258 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.8534 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 107.457 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 98.8156 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 110.885 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 114.169 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 115.5708 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 98.0269 calculate D2E/DX2 analytically ! ! A15 A(5,7,20) 117.7808 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.2704 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 108.8649 calculate D2E/DX2 analytically ! ! A18 A(9,7,20) 104.1085 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.2727 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.5764 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 104.1106 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.6895 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 108.9147 calculate D2E/DX2 analytically ! ! A24 A(11,9,19) 113.1902 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 106.6373 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 112.6515 calculate D2E/DX2 analytically ! ! A27 A(2,11,16) 107.4729 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 110.346 calculate D2E/DX2 analytically ! ! A29 A(9,11,16) 108.6646 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 110.884 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 109.3241 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 109.0513 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 110.0642 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.5968 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4199 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.334 calculate D2E/DX2 analytically ! ! A37 A(11,16,13) 110.0753 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 109.3205 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 109.0564 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4173 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3235 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.5971 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 111.0659 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 133.2286 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.6973 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 111.0606 calculate D2E/DX2 analytically ! ! A47 A(7,20,23) 133.2397 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 115.6914 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6383 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0292 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -179.2437 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.2843 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,11) 0.0114 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.9953 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 69.1506 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -57.5974 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.6971 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -111.5419 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 121.7102 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) -58.808 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 179.9996 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,16) 57.5661 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,9) 121.868 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) 0.6755 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,16) -121.7579 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) 58.8971 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,9) -59.3722 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,20) -170.0145 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,8) -60.3014 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,9) -178.5707 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,20) 70.787 calculate D2E/DX2 analytically ! ! D23 D(13,5,7,8) -178.0125 calculate D2E/DX2 analytically ! ! D24 D(13,5,7,9) 63.7181 calculate D2E/DX2 analytically ! ! D25 D(13,5,7,20) -46.9242 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 176.5076 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -66.1036 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) 55.0617 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -60.0129 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 57.3758 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) 178.5412 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,14) 50.5372 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,15) 167.9259 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,16) -70.9088 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 121.4599 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -0.0198 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,19) -121.3751 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -0.051 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -121.5306 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,19) 117.1141 calculate D2E/DX2 analytically ! ! D41 D(20,7,9,10) -117.1552 calculate D2E/DX2 analytically ! ! D42 D(20,7,9,11) 121.3652 calculate D2E/DX2 analytically ! ! D43 D(20,7,9,19) 0.0099 calculate D2E/DX2 analytically ! ! D44 D(5,7,20,21) 107.9234 calculate D2E/DX2 analytically ! ! D45 D(5,7,20,23) -73.2004 calculate D2E/DX2 analytically ! ! D46 D(8,7,20,21) -118.0047 calculate D2E/DX2 analytically ! ! D47 D(8,7,20,23) 60.8715 calculate D2E/DX2 analytically ! ! D48 D(9,7,20,21) 0.757 calculate D2E/DX2 analytically ! ! D49 D(9,7,20,23) 179.6332 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,2) 55.902 calculate D2E/DX2 analytically ! ! D51 D(7,9,11,12) 178.5523 calculate D2E/DX2 analytically ! ! D52 D(7,9,11,16) -59.6741 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,2) -66.5257 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,12) 56.1246 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,16) 177.8982 calculate D2E/DX2 analytically ! ! D56 D(19,9,11,2) 171.6138 calculate D2E/DX2 analytically ! ! D57 D(19,9,11,12) -65.736 calculate D2E/DX2 analytically ! ! D58 D(19,9,11,16) 56.0377 calculate D2E/DX2 analytically ! ! D59 D(7,9,19,21) -0.7743 calculate D2E/DX2 analytically ! ! D60 D(7,9,19,22) -179.66 calculate D2E/DX2 analytically ! ! D61 D(10,9,19,21) 118.0148 calculate D2E/DX2 analytically ! ! D62 D(10,9,19,22) -60.8709 calculate D2E/DX2 analytically ! ! D63 D(11,9,19,21) -119.6917 calculate D2E/DX2 analytically ! ! D64 D(11,9,19,22) 61.4226 calculate D2E/DX2 analytically ! ! D65 D(2,11,16,13) -55.0199 calculate D2E/DX2 analytically ! ! D66 D(2,11,16,17) -176.4673 calculate D2E/DX2 analytically ! ! D67 D(2,11,16,18) 66.1427 calculate D2E/DX2 analytically ! ! D68 D(9,11,16,13) 60.0141 calculate D2E/DX2 analytically ! ! D69 D(9,11,16,17) -61.4334 calculate D2E/DX2 analytically ! ! D70 D(9,11,16,18) -178.8234 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,13) -178.5412 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) 60.0114 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) -57.3786 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,11) -0.028 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) 120.7629 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) -120.4293 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,11) -120.8178 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0269 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.7809 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,11) 120.3666 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8425 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0347 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 1.2924 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -179.6086 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -1.2853 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 179.6231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.780143 0.796193 0.171338 2 6 0 -0.780013 -0.547838 0.171475 3 1 0 -1.570718 1.440325 -0.222395 4 1 0 -1.570264 -1.192191 -0.222531 5 6 0 0.439736 1.413857 0.798715 6 1 0 0.411776 2.531539 0.784182 7 6 0 2.174013 1.121562 -0.336302 8 1 0 2.143189 1.528322 -1.380522 9 6 0 2.173943 -0.427818 -0.336402 10 1 0 2.142157 -0.834442 -1.380526 11 6 0 0.439883 -1.164953 0.799234 12 1 0 0.412664 -2.282657 0.785294 13 6 0 0.534154 0.887475 2.237606 14 1 0 1.469371 1.278820 2.714994 15 1 0 -0.334532 1.276186 2.826538 16 6 0 0.534654 -0.637774 2.237842 17 1 0 1.470441 -1.028343 2.714958 18 1 0 -0.333500 -1.026690 2.827476 19 6 0 3.497344 -0.796267 0.292613 20 6 0 3.497647 1.489778 0.292574 21 8 0 4.232560 0.346610 0.622594 22 8 0 4.035680 -1.861986 0.542607 23 8 0 4.036538 2.555307 0.542349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344031 0.000000 3 H 1.093134 2.175579 0.000000 4 H 2.175568 1.093128 2.632517 0.000000 5 C 1.504398 2.393630 2.255059 3.445944 0.000000 6 H 2.192641 3.358323 2.476737 4.336833 1.118127 7 C 3.015062 3.430890 3.759999 4.402955 2.093184 8 H 3.389713 3.906948 3.891286 4.746775 2.768381 9 C 3.237688 2.999700 4.186340 3.823129 2.772676 10 H 3.688779 3.321133 4.505694 3.905254 3.564012 11 C 2.393494 1.504347 3.445827 2.255091 2.578810 12 H 3.358430 2.192909 4.337032 2.477263 3.696638 13 C 2.450545 2.838319 3.284469 3.847838 1.535056 14 H 3.429786 3.855632 4.230424 4.896359 2.179566 15 H 2.734785 3.251903 3.294100 4.112997 2.174973 16 C 2.838202 2.450777 3.847578 3.285041 2.507844 17 H 3.855394 3.429976 4.896020 4.231025 3.270883 18 H 3.252301 2.735510 4.113221 3.295378 3.266501 19 C 4.565910 4.286277 5.563527 5.109088 3.806541 20 C 4.335348 4.739717 5.094699 5.756910 3.100446 21 O 5.053013 5.111696 5.965589 6.062583 3.944052 22 O 5.513248 5.005559 6.551503 5.697427 4.871094 23 O 5.141260 5.741622 5.767958 6.787122 3.782277 6 7 8 9 10 6 H 0.000000 7 C 2.519722 0.000000 8 H 2.947911 1.121070 0.000000 9 C 3.621980 1.549380 2.217570 0.000000 10 H 4.360047 2.217515 2.362764 1.120959 0.000000 11 C 3.696630 3.086228 3.860870 2.200000 2.785378 12 H 4.814197 3.993625 4.712647 2.792979 3.127180 13 C 2.197809 3.060872 4.011300 3.323314 4.317586 14 H 2.532953 3.135547 4.158068 3.566518 4.657446 15 H 2.510798 4.039834 4.888970 4.381810 5.318658 16 C 3.488951 3.522638 4.513526 3.059098 3.964257 17 H 4.185860 3.798327 4.874636 3.188469 4.154730 18 H 4.170309 4.572975 5.510836 4.081181 4.886012 19 C 4.564720 2.413464 3.168095 1.510896 2.153458 20 C 3.293865 1.510985 2.152972 2.413499 3.168377 21 O 4.404363 2.399510 3.126401 2.399441 3.126845 22 O 5.700360 3.624892 4.332912 2.509095 2.887856 23 O 3.632899 2.509313 2.887369 3.624983 4.333189 11 12 13 14 15 11 C 0.000000 12 H 1.118122 0.000000 13 C 2.508039 3.489084 0.000000 14 H 3.271393 4.186227 1.120573 0.000000 15 H 3.266319 4.170173 1.119175 1.807350 0.000000 16 C 1.535087 2.197821 1.525249 2.185110 2.182954 17 H 2.179612 2.532943 2.185144 2.307163 2.929373 18 H 2.175087 2.510920 2.182841 2.928886 2.302876 19 C 3.121004 3.459385 3.924090 3.779761 5.039753 20 C 4.080959 4.898077 3.595582 3.166469 4.599151 21 O 4.086615 4.640164 4.071732 3.589201 5.155560 22 O 3.671712 3.655422 4.763742 4.601073 5.844930 23 O 5.180952 6.049578 4.233469 3.597242 5.095088 16 17 18 19 20 16 C 0.000000 17 H 1.120661 0.000000 18 H 1.119202 1.807448 0.000000 19 C 3.547756 3.167009 4.599347 0.000000 20 C 4.133990 4.039608 5.237941 2.286045 0.000000 21 O 4.153619 3.727973 5.253224 1.398427 1.398514 22 O 4.077953 3.463311 5.000808 1.219860 3.403868 23 O 5.033256 4.914024 6.095059 3.403843 1.219895 21 22 23 21 O 0.000000 22 O 2.218796 0.000000 23 O 2.218830 4.417293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.458898 -0.841101 -0.807886 2 6 0 2.600517 0.494890 -0.846490 3 1 0 3.116307 -1.572697 -1.284880 4 1 0 3.393440 1.044089 -1.360866 5 6 0 1.277253 -1.313864 -0.005749 6 1 0 1.184963 -2.428086 0.008351 7 6 0 -0.554513 -0.851631 -0.907077 8 1 0 -0.708849 -1.274259 -1.933900 9 6 0 -0.391076 0.688454 -0.951864 10 1 0 -0.458680 1.074232 -2.002175 11 6 0 1.549113 1.249513 -0.079579 12 1 0 1.691895 2.357369 -0.129252 13 6 0 1.435151 -0.759782 1.417086 14 1 0 0.537424 -1.040583 2.026117 15 1 0 2.329889 -1.231869 1.895761 16 6 0 1.595528 0.756383 1.373404 17 1 0 0.779655 1.252867 1.959693 18 1 0 2.571838 1.057329 1.830421 19 6 0 -1.570495 1.207137 -0.162723 20 6 0 -1.811862 -1.065174 -0.096800 21 8 0 -2.370466 0.155520 0.295258 22 8 0 -1.954485 2.328395 0.126053 23 8 0 -2.421168 -2.062334 0.253290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573257 0.6938649 0.5593457 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5067845439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.229896828193E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.48D-04 Max=7.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.61D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.59D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.80D-07 Max=9.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.53D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.07D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52971 -1.44250 -1.43899 -1.36364 -1.20321 Alpha occ. eigenvalues -- -1.17991 -1.13411 -0.96989 -0.87678 -0.85394 Alpha occ. eigenvalues -- -0.83185 -0.78245 -0.66706 -0.66330 -0.65586 Alpha occ. eigenvalues -- -0.64080 -0.62721 -0.59710 -0.57653 -0.55045 Alpha occ. eigenvalues -- -0.54861 -0.53557 -0.52673 -0.51975 -0.50581 Alpha occ. eigenvalues -- -0.47457 -0.47411 -0.45044 -0.44481 -0.43376 Alpha occ. eigenvalues -- -0.42313 -0.41981 -0.37946 -0.36515 Alpha virt. eigenvalues -- -0.02955 -0.01663 0.02489 0.04959 0.05796 Alpha virt. eigenvalues -- 0.07031 0.10433 0.11079 0.11536 0.11690 Alpha virt. eigenvalues -- 0.11786 0.12102 0.12496 0.12798 0.13749 Alpha virt. eigenvalues -- 0.14141 0.14279 0.15211 0.15232 0.15454 Alpha virt. eigenvalues -- 0.15634 0.15895 0.16099 0.17311 0.18771 Alpha virt. eigenvalues -- 0.20084 0.23115 0.23574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153066 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158693 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851553 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.012585 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890784 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.186228 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855005 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.195559 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864103 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.009464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878069 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.158913 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.896802 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165639 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898539 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.700319 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694887 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257117 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266192 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262394 Mulliken charges: 1 1 C -0.153066 2 C -0.158693 3 H 0.148447 4 H 0.147489 5 C -0.012585 6 H 0.109216 7 C -0.186228 8 H 0.144995 9 C -0.195559 10 H 0.135897 11 C -0.009464 12 H 0.121931 13 C -0.158913 14 H 0.103493 15 H 0.103198 16 C -0.165639 17 H 0.104929 18 H 0.101461 19 C 0.299681 20 C 0.305113 21 O -0.257117 22 O -0.266192 23 O -0.262394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004619 2 C -0.011204 5 C 0.096631 7 C -0.041232 9 C -0.059662 11 C 0.112468 13 C 0.047778 16 C 0.040751 19 C 0.299681 20 C 0.305113 21 O -0.257117 22 O -0.266192 23 O -0.262394 APT charges: 1 1 C -0.153066 2 C -0.158693 3 H 0.148447 4 H 0.147489 5 C -0.012585 6 H 0.109216 7 C -0.186228 8 H 0.144995 9 C -0.195559 10 H 0.135897 11 C -0.009464 12 H 0.121931 13 C -0.158913 14 H 0.103493 15 H 0.103198 16 C -0.165639 17 H 0.104929 18 H 0.101461 19 C 0.299681 20 C 0.305113 21 O -0.257117 22 O -0.266192 23 O -0.262394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004619 2 C -0.011204 5 C 0.096631 7 C -0.041232 9 C -0.059662 11 C 0.112468 13 C 0.047778 16 C 0.040751 19 C 0.299681 20 C 0.305113 21 O -0.257117 22 O -0.266192 23 O -0.262394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4633 Y= -0.4715 Z= -1.6949 Tot= 6.6985 N-N= 4.545067845439D+02 E-N=-8.121873611437D+02 KE=-4.660623938159D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.253 6.664 98.498 2.834 0.900 48.830 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 0.037438666 0.008442442 -0.000235463 2 6 0.036806372 -0.010120228 0.002239723 3 1 0.000953342 0.000933255 -0.001321457 4 1 0.000685156 -0.000756787 -0.001574991 5 6 0.004998035 0.019607412 -0.011283565 6 1 0.006830980 -0.007532615 -0.004686018 7 6 -0.037611949 -0.053338737 0.028292007 8 1 -0.016711673 0.005031211 0.016361841 9 6 -0.021707452 0.019943517 0.018659966 10 1 -0.014676933 -0.004686162 0.015282905 11 6 -0.002018203 0.013843498 -0.007355912 12 1 0.015217678 0.010102377 -0.009995959 13 6 0.020028361 -0.004202370 -0.024364996 14 1 -0.000402505 -0.000426813 0.000132879 15 1 -0.000845472 0.001564186 -0.002188226 16 6 0.018199142 0.002727358 -0.023960433 17 1 -0.000370753 0.000328531 -0.000062566 18 1 -0.000825312 -0.001507616 -0.001605325 19 6 -0.025133863 -0.000640402 0.001208294 20 6 -0.024498057 0.000103033 0.005492299 21 8 0.000287374 0.001280250 0.000216982 22 8 0.002093334 -0.002411583 0.000918406 23 8 0.001263732 0.001716245 -0.000170392 ------------------------------------------------------------------- Cartesian Forces: Max 0.053338737 RMS 0.014659796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081082329 RMS 0.011964466 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 --- -0.02374 -0.00573 0.00138 0.00221 0.00682 Eigenvalues --- 0.00901 0.01062 0.01401 0.01569 0.01864 Eigenvalues --- 0.02163 0.02273 0.02819 0.02869 0.02928 Eigenvalues --- 0.03077 0.03370 0.03601 0.03665 0.03744 Eigenvalues --- 0.03958 0.04037 0.04096 0.04273 0.04889 Eigenvalues --- 0.05152 0.06099 0.06689 0.07091 0.07237 Eigenvalues --- 0.08551 0.09608 0.10128 0.10312 0.11050 Eigenvalues --- 0.13612 0.15126 0.16118 0.17260 0.19806 Eigenvalues --- 0.27809 0.28470 0.29114 0.29679 0.30052 Eigenvalues --- 0.32214 0.32233 0.32329 0.32882 0.33224 Eigenvalues --- 0.33544 0.33937 0.36267 0.36772 0.37416 Eigenvalues --- 0.38183 0.38723 0.41298 0.44691 0.56856 Eigenvalues --- 0.70055 1.18798 1.19590 Eigenvectors required to have negative eigenvalues: R7 R13 R10 A10 D10 1 -0.69011 -0.60726 0.09349 0.08338 -0.08067 D16 D41 D46 D40 D29 1 0.07836 0.06724 0.06710 -0.06640 -0.06540 RFO step: Lambda0=7.163527688D-02 Lambda=-8.58594139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03480026 RMS(Int)= 0.00263945 Iteration 2 RMS(Cart)= 0.00408753 RMS(Int)= 0.00064746 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00064745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53985 0.00735 0.00000 0.01221 0.01255 2.55240 R2 2.06572 0.00034 0.00000 0.00229 0.00229 2.06801 R3 2.84290 -0.03235 0.00000 -0.04830 -0.04762 2.79528 R4 2.06571 0.00052 0.00000 0.00234 0.00234 2.06806 R5 2.84280 -0.03109 0.00000 -0.03418 -0.03457 2.80823 R6 2.11295 -0.00764 0.00000 -0.01218 -0.01218 2.10077 R7 3.95554 -0.08089 0.00000 0.23128 0.23112 4.18666 R8 2.90084 -0.02360 0.00000 -0.03072 -0.03006 2.87077 R9 2.11852 -0.01296 0.00000 -0.01321 -0.01321 2.10530 R10 2.92790 -0.03150 0.00000 -0.05839 -0.05892 2.86898 R11 2.85535 -0.01617 0.00000 -0.01745 -0.01729 2.83806 R12 2.11831 -0.01212 0.00000 -0.00893 -0.00893 2.10937 R13 4.15740 -0.08108 0.00000 -0.02970 -0.02983 4.12757 R14 2.85518 -0.01824 0.00000 -0.00821 -0.00834 2.84684 R15 2.11294 -0.01034 0.00000 -0.00627 -0.00627 2.10668 R16 2.90089 -0.02157 0.00000 -0.01718 -0.01765 2.88324 R17 2.11758 -0.00043 0.00000 0.00085 0.00085 2.11843 R18 2.11493 0.00005 0.00000 0.00264 0.00264 2.11757 R19 2.88230 -0.00024 0.00000 0.00091 0.00116 2.88346 R20 2.11774 -0.00045 0.00000 0.00059 0.00059 2.11833 R21 2.11499 0.00032 0.00000 0.00161 0.00161 2.11660 R22 2.64264 -0.00218 0.00000 0.00156 0.00143 2.64407 R23 2.30520 0.00322 0.00000 0.00095 0.00095 2.30615 R24 2.64281 -0.00263 0.00000 0.00691 0.00696 2.64977 R25 2.30527 0.00202 0.00000 0.00088 0.00088 2.30614 A1 2.20106 0.00095 0.00000 -0.01065 -0.01103 2.19003 A2 1.99374 -0.00005 0.00000 0.00505 0.00566 1.99940 A3 2.08831 -0.00091 0.00000 0.00582 0.00543 2.09373 A4 2.20105 -0.00028 0.00000 -0.01310 -0.01295 2.18810 A5 1.99363 0.00164 0.00000 0.01122 0.01086 2.00449 A6 2.08844 -0.00135 0.00000 0.00200 0.00215 2.09059 A7 1.96569 0.00160 0.00000 0.04164 0.03835 2.00404 A8 1.96966 -0.01340 0.00000 -0.05320 -0.05255 1.91711 A9 1.87548 0.01613 0.00000 0.04953 0.04682 1.92230 A10 1.72466 0.00532 0.00000 -0.02953 -0.02812 1.69654 A11 1.93531 0.00310 0.00000 0.03821 0.03509 1.97040 A12 1.99262 -0.01417 0.00000 -0.05046 -0.04998 1.94264 A13 2.01709 -0.00866 0.00000 -0.03119 -0.03050 1.98660 A14 1.71089 0.01187 0.00000 -0.02113 -0.02172 1.68917 A15 2.05566 -0.01254 0.00000 -0.02413 -0.02381 2.03186 A16 1.94204 -0.00043 0.00000 0.02911 0.02831 1.97035 A17 1.90005 0.00965 0.00000 0.03832 0.03713 1.93718 A18 1.81704 0.00173 0.00000 0.01184 0.01149 1.82852 A19 1.94208 0.00192 0.00000 0.02040 0.02052 1.96259 A20 1.91247 0.00227 0.00000 0.03558 0.03555 1.94802 A21 1.81707 0.00762 0.00000 0.00950 0.01004 1.82711 A22 1.91444 -0.00537 0.00000 -0.04305 -0.04327 1.87117 A23 1.90092 0.00679 0.00000 0.02488 0.02326 1.92418 A24 1.97554 -0.01252 0.00000 -0.04355 -0.04378 1.93176 A25 1.86117 -0.00948 0.00000 -0.01410 -0.01352 1.84766 A26 1.96614 0.00335 0.00000 0.01293 0.01262 1.97876 A27 1.87576 0.01307 0.00000 0.03003 0.02857 1.90432 A28 1.92590 -0.00236 0.00000 -0.02811 -0.02848 1.89742 A29 1.89655 -0.01090 0.00000 -0.01084 -0.01023 1.88633 A30 1.93529 0.00554 0.00000 0.00975 0.00945 1.94474 A31 1.90807 0.00170 0.00000 0.00632 0.00602 1.91408 A32 1.90330 -0.00266 0.00000 -0.00671 -0.00679 1.89651 A33 1.92098 -0.00073 0.00000 0.00314 0.00379 1.92477 A34 1.87792 0.00016 0.00000 -0.00173 -0.00162 1.87630 A35 1.92719 0.00053 0.00000 -0.00249 -0.00260 1.92459 A36 1.92569 0.00100 0.00000 0.00135 0.00105 1.92675 A37 1.92118 0.00116 0.00000 0.01010 0.00956 1.93074 A38 1.90800 -0.00034 0.00000 -0.00210 -0.00185 1.90615 A39 1.90339 -0.00162 0.00000 -0.00343 -0.00336 1.90003 A40 1.92715 0.00065 0.00000 -0.00062 -0.00031 1.92684 A41 1.92551 -0.00030 0.00000 -0.00433 -0.00433 1.92117 A42 1.87792 0.00039 0.00000 0.00008 -0.00002 1.87791 A43 1.93847 -0.00297 0.00000 -0.00717 -0.00741 1.93105 A44 2.32528 0.00242 0.00000 0.00449 0.00460 2.32988 A45 2.01930 0.00056 0.00000 0.00276 0.00288 2.02218 A46 1.93837 0.00022 0.00000 -0.00606 -0.00589 1.93248 A47 2.32547 0.00000 0.00000 0.00806 0.00796 2.33343 A48 2.01920 -0.00024 0.00000 -0.00188 -0.00198 2.01722 A49 1.91355 -0.00661 0.00000 -0.00820 -0.00834 1.90521 D1 0.00051 -0.00048 0.00000 -0.01442 -0.01436 -0.01385 D2 -3.12839 -0.00069 0.00000 -0.02627 -0.02587 3.12892 D3 3.12910 -0.00128 0.00000 0.00525 0.00528 3.13438 D4 0.00020 -0.00148 0.00000 -0.00660 -0.00623 -0.00603 D5 3.14151 -0.00427 0.00000 -0.06369 -0.06478 3.07673 D6 1.20691 -0.00374 0.00000 -0.02010 -0.02017 1.18673 D7 -1.00526 0.01182 0.00000 0.04520 0.04628 -0.95898 D8 -0.01217 -0.00500 0.00000 -0.04555 -0.04645 -0.05862 D9 -1.94677 -0.00446 0.00000 -0.00196 -0.00185 -1.94862 D10 2.12424 0.01110 0.00000 0.06334 0.06461 2.18886 D11 -1.02639 -0.00023 0.00000 -0.03588 -0.03613 -1.06252 D12 3.14159 0.00701 0.00000 0.00061 0.00056 -3.14104 D13 1.00472 -0.01118 0.00000 -0.04076 -0.04099 0.96373 D14 2.12700 -0.00042 0.00000 -0.04677 -0.04682 2.08018 D15 0.01179 0.00681 0.00000 -0.01029 -0.01013 0.00166 D16 -2.12508 -0.01138 0.00000 -0.05165 -0.05167 -2.17675 D17 1.02795 0.00355 0.00000 0.01657 0.01565 1.04360 D18 -1.03624 0.00033 0.00000 0.00819 0.00754 -1.02870 D19 -2.96731 -0.00465 0.00000 0.01563 0.01485 -2.95247 D20 -1.05246 0.00420 0.00000 0.00701 0.00688 -1.04558 D21 -3.11665 0.00098 0.00000 -0.00137 -0.00123 -3.11788 D22 1.23547 -0.00400 0.00000 0.00608 0.00607 1.24154 D23 -3.10690 0.00326 0.00000 0.00040 0.00100 -3.10591 D24 1.11209 0.00004 0.00000 -0.00798 -0.00711 1.10498 D25 -0.81898 -0.00494 0.00000 -0.00054 0.00019 -0.81879 D26 3.08064 -0.00997 0.00000 -0.04512 -0.04608 3.03456 D27 -1.15373 -0.01034 0.00000 -0.04744 -0.04852 -1.20224 D28 0.96101 -0.01126 0.00000 -0.04809 -0.04918 0.91183 D29 -1.04742 0.00470 0.00000 0.06359 0.06446 -0.98297 D30 1.00140 0.00433 0.00000 0.06127 0.06202 1.06342 D31 3.11613 0.00341 0.00000 0.06063 0.06136 -3.10570 D32 0.88204 0.00506 0.00000 0.02175 0.02185 0.90389 D33 2.93086 0.00469 0.00000 0.01943 0.01941 2.95027 D34 -1.23759 0.00377 0.00000 0.01879 0.01875 -1.21884 D35 2.11987 -0.00367 0.00000 -0.01721 -0.01706 2.10281 D36 -0.00035 0.00030 0.00000 -0.00043 -0.00054 -0.00089 D37 -2.11839 0.00955 0.00000 0.02728 0.02709 -2.09131 D38 -0.00089 -0.00001 0.00000 0.01826 0.01879 0.01790 D39 -2.12111 0.00395 0.00000 0.03505 0.03531 -2.08580 D40 2.04403 0.01321 0.00000 0.06276 0.06294 2.10697 D41 -2.04474 -0.01214 0.00000 -0.04752 -0.04736 -2.09210 D42 2.11822 -0.00817 0.00000 -0.03074 -0.03084 2.08738 D43 0.00017 0.00108 0.00000 -0.00303 -0.00321 -0.00304 D44 1.88362 0.00941 0.00000 -0.02337 -0.02369 1.85993 D45 -1.27759 0.00827 0.00000 -0.01520 -0.01544 -1.29303 D46 -2.05957 -0.00566 0.00000 -0.05315 -0.05369 -2.11326 D47 1.06241 -0.00681 0.00000 -0.04499 -0.04544 1.01696 D48 0.01321 -0.00067 0.00000 0.00498 0.00532 0.01853 D49 3.13519 -0.00182 0.00000 0.01315 0.01357 -3.13443 D50 0.97567 0.00170 0.00000 0.01206 0.01144 0.98711 D51 3.11633 -0.00159 0.00000 0.00228 0.00223 3.11855 D52 -1.04151 -0.00325 0.00000 -0.01028 -0.00981 -1.05131 D53 -1.16109 0.00132 0.00000 -0.00851 -0.00819 -1.16928 D54 0.97956 -0.00197 0.00000 -0.01830 -0.01740 0.96216 D55 3.10491 -0.00362 0.00000 -0.03086 -0.02944 3.07547 D56 2.99523 0.00511 0.00000 0.02070 0.01944 3.01467 D57 -1.14731 0.00181 0.00000 0.01092 0.01023 -1.13708 D58 0.97804 0.00016 0.00000 -0.00164 -0.00180 0.97624 D59 -0.01351 -0.00119 0.00000 0.00027 0.00022 -0.01330 D60 -3.13566 -0.00236 0.00000 -0.00535 -0.00564 -3.14130 D61 2.05975 0.00828 0.00000 0.04075 0.04158 2.10133 D62 -1.06240 0.00711 0.00000 0.03514 0.03572 -1.02667 D63 -2.08901 -0.00216 0.00000 -0.02584 -0.02556 -2.11458 D64 1.07203 -0.00332 0.00000 -0.03146 -0.03142 1.04061 D65 -0.96028 0.01043 0.00000 0.03355 0.03389 -0.92638 D66 -3.07994 0.00910 0.00000 0.02927 0.02938 -3.05056 D67 1.15441 0.00976 0.00000 0.03234 0.03236 1.18677 D68 1.04744 0.00063 0.00000 0.02719 0.02755 1.07500 D69 -1.07221 -0.00070 0.00000 0.02290 0.02303 -1.04918 D70 -3.12106 -0.00005 0.00000 0.02598 0.02602 -3.09503 D71 -3.11613 -0.00594 0.00000 -0.00866 -0.00841 -3.12454 D72 1.04740 -0.00727 0.00000 -0.01295 -0.01293 1.03447 D73 -1.00145 -0.00661 0.00000 -0.00987 -0.00994 -1.01139 D74 -0.00049 0.00142 0.00000 0.01521 0.01492 0.01443 D75 2.10771 0.00217 0.00000 0.01876 0.01867 2.12638 D76 -2.10189 0.00288 0.00000 0.01575 0.01575 -2.08614 D77 -2.10867 -0.00057 0.00000 0.00689 0.00662 -2.10205 D78 -0.00047 0.00019 0.00000 0.01044 0.01036 0.00989 D79 2.07312 0.00090 0.00000 0.00743 0.00744 2.08056 D80 2.10079 -0.00172 0.00000 0.00975 0.00958 2.11038 D81 -2.07419 -0.00097 0.00000 0.01330 0.01333 -2.06086 D82 -0.00061 -0.00026 0.00000 0.01029 0.01041 0.00980 D83 0.02256 0.00066 0.00000 0.00270 0.00294 0.02549 D84 -3.13476 0.00164 0.00000 0.00729 0.00771 -3.12706 D85 -0.02243 0.00005 0.00000 -0.00486 -0.00518 -0.02762 D86 3.13502 0.00098 0.00000 -0.01159 -0.01193 3.12308 Item Value Threshold Converged? Maximum Force 0.081082 0.000450 NO RMS Force 0.011964 0.000300 NO Maximum Displacement 0.157374 0.001800 NO RMS Displacement 0.035453 0.001200 NO Predicted change in Energy=-4.535169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789362 0.803292 0.178306 2 6 0 -0.751619 -0.546686 0.157156 3 1 0 -1.583627 1.423270 -0.248730 4 1 0 -1.517496 -1.195045 -0.279540 5 6 0 0.370139 1.440423 0.839854 6 1 0 0.376061 2.551473 0.802955 7 6 0 2.198528 1.112580 -0.367576 8 1 0 2.137469 1.529444 -1.398919 9 6 0 2.161374 -0.404929 -0.340786 10 1 0 2.097336 -0.847841 -1.363381 11 6 0 0.449115 -1.147884 0.793669 12 1 0 0.455361 -2.262221 0.761978 13 6 0 0.533585 0.894960 2.248245 14 1 0 1.476332 1.297701 2.701808 15 1 0 -0.322711 1.256207 2.874296 16 6 0 0.568224 -0.630316 2.223995 17 1 0 1.523360 -1.006669 2.674167 18 1 0 -0.277877 -1.043781 2.830364 19 6 0 3.453344 -0.806959 0.321533 20 6 0 3.502730 1.475100 0.282921 21 8 0 4.211558 0.322228 0.649802 22 8 0 3.952401 -1.884007 0.604714 23 8 0 4.052353 2.534673 0.536879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350671 0.000000 3 H 1.094344 2.176627 0.000000 4 H 2.175582 1.094368 2.619332 0.000000 5 C 1.479197 2.381810 2.236629 3.429563 0.000000 6 H 2.191925 3.359659 2.493844 4.335177 1.111679 7 C 3.053053 3.425182 3.796755 4.375125 2.215486 8 H 3.403127 3.883106 3.896249 4.694105 2.853679 9 C 3.230494 2.958643 4.168430 3.763259 2.829798 10 H 3.665523 3.243342 4.466528 3.789759 3.615744 11 C 2.391566 1.486053 3.439400 2.240884 2.589924 12 H 3.359670 2.183043 4.331495 2.473013 3.704443 13 C 2.458300 2.846532 3.316109 3.868430 1.519147 14 H 3.427225 3.852373 4.252621 4.905632 2.170461 15 H 2.773312 3.288957 3.372108 4.169272 2.157065 16 C 2.843082 2.453733 3.868080 3.307089 2.498608 17 H 3.854084 3.423808 4.909307 4.243427 3.268467 18 H 3.272112 2.759997 4.155977 3.351275 3.248588 19 C 4.540262 4.216217 5.538068 5.022067 3.850394 20 C 4.345609 4.711997 5.114329 5.713905 3.181902 21 O 5.046081 5.062691 5.966893 5.998988 4.005368 22 O 5.466966 4.910860 6.504925 5.583579 4.892824 23 O 5.154460 5.719887 5.797988 6.752818 3.853294 6 7 8 9 10 6 H 0.000000 7 C 2.600374 0.000000 8 H 2.999224 1.114079 0.000000 9 C 3.638103 1.518199 2.204998 0.000000 10 H 4.383050 2.201162 2.377890 1.116231 0.000000 11 C 3.700091 3.085228 3.850463 2.184216 2.731212 12 H 4.814522 3.962802 4.677145 2.752472 3.035408 13 C 2.204023 3.108362 4.034454 3.323024 4.304243 14 H 2.527486 3.158632 4.160140 3.553252 4.638399 15 H 2.540956 4.109381 4.938371 4.389396 5.314277 16 C 3.489995 3.523041 4.500289 3.027710 3.905735 17 H 4.180682 3.768191 4.837254 3.139919 4.081233 18 H 4.178981 4.583590 5.508377 4.051453 4.823642 19 C 4.580448 2.394591 3.185948 1.506480 2.163184 20 C 3.347397 1.501836 2.166905 2.392228 3.175138 21 O 4.438921 2.389980 3.155388 2.390246 3.145139 22 O 5.701139 3.605683 4.354328 2.507872 2.896257 23 O 3.685946 2.505405 2.902513 3.603797 4.344477 11 12 13 14 15 11 C 0.000000 12 H 1.114805 0.000000 13 C 2.509211 3.490401 0.000000 14 H 3.267576 4.180713 1.121022 0.000000 15 H 3.271755 4.176915 1.120572 1.807769 0.000000 16 C 1.525745 2.193934 1.525861 2.184081 2.185320 17 H 2.170303 2.524579 2.185693 2.305015 2.927223 18 H 2.165060 2.510071 2.180837 2.928534 2.300844 19 C 3.060153 3.361500 3.890211 3.742175 5.003183 20 C 4.057767 4.845980 3.607614 3.160501 4.625703 21 O 4.042017 4.560808 4.050991 3.555803 5.136174 22 O 3.584772 3.520947 4.702356 4.544445 5.769621 23 O 5.158536 5.999934 4.242542 3.585094 5.122419 16 17 18 19 20 16 C 0.000000 17 H 1.120973 0.000000 18 H 1.120055 1.808378 0.000000 19 C 3.460417 3.049526 4.502480 0.000000 20 C 4.100228 3.974309 5.208379 2.282920 0.000000 21 O 4.081581 3.618069 5.174539 1.399182 1.402196 22 O 3.955562 3.309471 4.853324 1.220361 3.404314 23 O 5.000267 4.848185 6.067643 3.401718 1.220358 21 22 23 21 O 0.000000 22 O 2.221861 0.000000 23 O 2.221038 4.420330 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.465652 -0.850978 -0.785273 2 6 0 2.564086 0.494360 -0.853752 3 1 0 3.129653 -1.562703 -1.285410 4 1 0 3.328874 1.046115 -1.409006 5 6 0 1.343171 -1.343918 0.042417 6 1 0 1.218603 -2.448572 0.049650 7 6 0 -0.583740 -0.853420 -0.934724 8 1 0 -0.700772 -1.300263 -1.948532 9 6 0 -0.388017 0.651657 -0.971695 10 1 0 -0.412819 1.059313 -2.010528 11 6 0 1.524642 1.236056 -0.093623 12 1 0 1.628601 2.343547 -0.167420 13 6 0 1.421594 -0.748833 1.437957 14 1 0 0.509770 -1.037156 2.022882 15 1 0 2.310634 -1.183479 1.963668 16 6 0 1.540657 0.770337 1.359218 17 1 0 0.696053 1.257650 1.912166 18 1 0 2.496507 1.106327 1.836696 19 6 0 -1.534488 1.205767 -0.166680 20 6 0 -1.822202 -1.058248 -0.110245 21 8 0 -2.355158 0.172533 0.298767 22 8 0 -1.879270 2.336694 0.135661 23 8 0 -2.439726 -2.046409 0.252351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533503 0.7012416 0.5652662 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.2418902832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003666 0.001566 0.001584 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.184077281301E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0004 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 0.030136097 0.006054646 -0.000076364 2 6 0.029459467 -0.006950746 0.001429657 3 1 0.001028239 0.000614861 -0.001847104 4 1 0.000926678 -0.000341564 -0.002271226 5 6 0.006890466 0.017481680 -0.011713139 6 1 0.006554120 -0.005456940 -0.004346541 7 6 -0.035354131 -0.043778138 0.025936542 8 1 -0.015469502 0.006501557 0.014119575 9 6 -0.021277995 0.010830967 0.016080512 10 1 -0.013578891 -0.004796533 0.012913743 11 6 0.002407661 0.011000152 -0.009237550 12 1 0.013481035 0.008162308 -0.008733470 13 6 0.017698999 -0.004577259 -0.020168990 14 1 -0.000305327 -0.000230200 0.000214163 15 1 -0.000707613 0.001104175 -0.001406933 16 6 0.015832532 0.003533241 -0.019090738 17 1 -0.000228090 0.000432337 0.000194142 18 1 -0.000565877 -0.001343663 -0.001156541 19 6 -0.019755257 -0.000700077 0.002260976 20 6 -0.020043934 0.001988112 0.005834075 21 8 0.000135013 0.000945345 0.000746752 22 8 0.001581731 -0.001700699 0.000653509 23 8 0.001154579 0.001226438 -0.000335053 ------------------------------------------------------------------- Cartesian Forces: Max 0.043778138 RMS 0.012474733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073753654 RMS 0.010382667 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 --- -0.02656 -0.00330 0.00138 0.00221 0.00683 Eigenvalues --- 0.00901 0.01061 0.01396 0.01568 0.01862 Eigenvalues --- 0.02159 0.02273 0.02815 0.02870 0.02927 Eigenvalues --- 0.03081 0.03365 0.03599 0.03661 0.03742 Eigenvalues --- 0.03955 0.04034 0.04089 0.04270 0.04868 Eigenvalues --- 0.05148 0.06052 0.06687 0.07091 0.07236 Eigenvalues --- 0.08490 0.09586 0.10126 0.10309 0.11044 Eigenvalues --- 0.13606 0.15119 0.16117 0.17251 0.19803 Eigenvalues --- 0.27806 0.28461 0.29117 0.29678 0.30043 Eigenvalues --- 0.32213 0.32233 0.32329 0.32889 0.33224 Eigenvalues --- 0.33538 0.33935 0.36269 0.36771 0.37414 Eigenvalues --- 0.38182 0.38722 0.41297 0.44690 0.56856 Eigenvalues --- 0.70033 1.18798 1.19589 Eigenvectors required to have negative eigenvalues: R7 R13 R10 D10 D16 1 -0.67454 -0.61119 0.09275 -0.09026 0.08645 A10 D40 D46 D41 D29 1 0.08201 -0.07392 0.07257 0.07182 -0.06985 RFO step: Lambda0=6.130955618D-02 Lambda=-7.49877881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.03664495 RMS(Int)= 0.00276209 Iteration 2 RMS(Cart)= 0.00428167 RMS(Int)= 0.00068279 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00068278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55240 0.00668 0.00000 0.01401 0.01438 2.56678 R2 2.06801 0.00032 0.00000 0.00227 0.00227 2.07028 R3 2.79528 -0.02430 0.00000 -0.04563 -0.04493 2.75035 R4 2.06806 0.00046 0.00000 0.00227 0.00227 2.07033 R5 2.80823 -0.02370 0.00000 -0.03292 -0.03330 2.77494 R6 2.10077 -0.00527 0.00000 -0.01018 -0.01018 2.09059 R7 4.18666 -0.07260 0.00000 0.23265 0.23246 4.41912 R8 2.87077 -0.01724 0.00000 -0.02580 -0.02511 2.84566 R9 2.10530 -0.00979 0.00000 -0.01178 -0.01178 2.09353 R10 2.86898 -0.02364 0.00000 -0.05363 -0.05417 2.81482 R11 2.83806 -0.01201 0.00000 -0.01604 -0.01588 2.82218 R12 2.10937 -0.00915 0.00000 -0.00773 -0.00773 2.10164 R13 4.12757 -0.07375 0.00000 -0.03860 -0.03874 4.08883 R14 2.84684 -0.01350 0.00000 -0.00547 -0.00558 2.84125 R15 2.10668 -0.00784 0.00000 -0.00490 -0.00490 2.10177 R16 2.88324 -0.01611 0.00000 -0.01468 -0.01517 2.86807 R17 2.11843 -0.00025 0.00000 0.00091 0.00091 2.11933 R18 2.11757 0.00011 0.00000 0.00269 0.00269 2.12026 R19 2.88346 0.00009 0.00000 0.00055 0.00081 2.88427 R20 2.11833 -0.00026 0.00000 0.00070 0.00070 2.11903 R21 2.11660 0.00030 0.00000 0.00149 0.00149 2.11809 R22 2.64407 -0.00134 0.00000 0.00068 0.00051 2.64458 R23 2.30615 0.00230 0.00000 0.00069 0.00069 2.30684 R24 2.64977 -0.00154 0.00000 0.00755 0.00756 2.65732 R25 2.30614 0.00152 0.00000 0.00072 0.00072 2.30686 A1 2.19003 0.00034 0.00000 -0.01280 -0.01321 2.17682 A2 1.99940 0.00029 0.00000 0.00679 0.00741 2.00681 A3 2.09373 -0.00062 0.00000 0.00588 0.00545 2.09919 A4 2.18810 -0.00047 0.00000 -0.01425 -0.01411 2.17399 A5 2.00449 0.00128 0.00000 0.01133 0.01097 2.01545 A6 2.09059 -0.00081 0.00000 0.00294 0.00308 2.09367 A7 2.00404 0.00099 0.00000 0.03841 0.03495 2.03898 A8 1.91711 -0.01175 0.00000 -0.05570 -0.05491 1.86219 A9 1.92230 0.01275 0.00000 0.04632 0.04316 1.96546 A10 1.69654 0.00507 0.00000 -0.02797 -0.02667 1.66986 A11 1.97040 0.00215 0.00000 0.03362 0.03029 2.00069 A12 1.94264 -0.01224 0.00000 -0.05259 -0.05199 1.89066 A13 1.98660 -0.00820 0.00000 -0.03431 -0.03353 1.95307 A14 1.68917 0.01046 0.00000 -0.02068 -0.02128 1.66789 A15 2.03186 -0.01086 0.00000 -0.02503 -0.02472 2.00714 A16 1.97035 0.00022 0.00000 0.02990 0.02895 1.99929 A17 1.93718 0.00821 0.00000 0.03849 0.03710 1.97428 A18 1.82852 0.00126 0.00000 0.01110 0.01072 1.83924 A19 1.96259 0.00230 0.00000 0.02296 0.02303 1.98563 A20 1.94802 0.00179 0.00000 0.03446 0.03432 1.98234 A21 1.82711 0.00612 0.00000 0.00879 0.00930 1.83641 A22 1.87117 -0.00510 0.00000 -0.04500 -0.04512 1.82605 A23 1.92418 0.00561 0.00000 0.02431 0.02255 1.94673 A24 1.93176 -0.01068 0.00000 -0.04456 -0.04466 1.88710 A25 1.84766 -0.00795 0.00000 -0.01345 -0.01282 1.83484 A26 1.97876 0.00295 0.00000 0.01288 0.01265 1.99141 A27 1.90432 0.01056 0.00000 0.02855 0.02698 1.93130 A28 1.89742 -0.00250 0.00000 -0.02880 -0.02923 1.86819 A29 1.88633 -0.00902 0.00000 -0.00988 -0.00920 1.87713 A30 1.94474 0.00452 0.00000 0.00789 0.00763 1.95238 A31 1.91408 0.00129 0.00000 0.00501 0.00465 1.91873 A32 1.89651 -0.00210 0.00000 -0.00673 -0.00677 1.88974 A33 1.92477 -0.00022 0.00000 0.00521 0.00588 1.93065 A34 1.87630 0.00012 0.00000 -0.00176 -0.00165 1.87465 A35 1.92459 0.00031 0.00000 -0.00194 -0.00201 1.92258 A36 1.92675 0.00058 0.00000 -0.00001 -0.00035 1.92640 A37 1.93074 0.00102 0.00000 0.00985 0.00929 1.94003 A38 1.90615 -0.00022 0.00000 -0.00185 -0.00156 1.90459 A39 1.90003 -0.00123 0.00000 -0.00352 -0.00348 1.89655 A40 1.92684 0.00046 0.00000 -0.00042 -0.00010 1.92674 A41 1.92117 -0.00033 0.00000 -0.00449 -0.00449 1.91668 A42 1.87791 0.00026 0.00000 0.00010 0.00001 1.87792 A43 1.93105 -0.00258 0.00000 -0.00707 -0.00727 1.92378 A44 2.32988 0.00210 0.00000 0.00369 0.00378 2.33367 A45 2.02218 0.00049 0.00000 0.00344 0.00354 2.02572 A46 1.93248 0.00005 0.00000 -0.00573 -0.00552 1.92697 A47 2.33343 0.00014 0.00000 0.00817 0.00806 2.34149 A48 2.01722 -0.00020 0.00000 -0.00238 -0.00249 2.01473 A49 1.90521 -0.00487 0.00000 -0.00725 -0.00742 1.89779 D1 -0.01385 -0.00049 0.00000 -0.01492 -0.01482 -0.02867 D2 3.12892 -0.00085 0.00000 -0.02880 -0.02830 3.10062 D3 3.13438 -0.00077 0.00000 0.00762 0.00768 -3.14112 D4 -0.00603 -0.00113 0.00000 -0.00626 -0.00580 -0.01183 D5 3.07673 -0.00411 0.00000 -0.06921 -0.07025 3.00648 D6 1.18673 -0.00372 0.00000 -0.02167 -0.02172 1.16501 D7 -0.95898 0.01103 0.00000 0.05087 0.05192 -0.90706 D8 -0.05862 -0.00438 0.00000 -0.04794 -0.04876 -0.10738 D9 -1.94862 -0.00399 0.00000 -0.00040 -0.00023 -1.94885 D10 2.18886 0.01076 0.00000 0.07214 0.07341 2.26227 D11 -1.06252 -0.00057 0.00000 -0.03911 -0.03940 -1.10193 D12 -3.14104 0.00602 0.00000 -0.00227 -0.00233 3.13981 D13 0.96373 -0.01012 0.00000 -0.04380 -0.04397 0.91976 D14 2.08018 -0.00091 0.00000 -0.05214 -0.05220 2.02798 D15 0.00166 0.00568 0.00000 -0.01529 -0.01513 -0.01347 D16 -2.17675 -0.01046 0.00000 -0.05683 -0.05677 -2.23352 D17 1.04360 0.00329 0.00000 0.01685 0.01585 1.05945 D18 -1.02870 0.00018 0.00000 0.00699 0.00629 -1.02241 D19 -2.95247 -0.00391 0.00000 0.01374 0.01292 -2.93954 D20 -1.04558 0.00384 0.00000 0.00705 0.00686 -1.03871 D21 -3.11788 0.00073 0.00000 -0.00281 -0.00270 -3.12057 D22 1.24154 -0.00336 0.00000 0.00394 0.00394 1.24548 D23 -3.10591 0.00312 0.00000 0.00178 0.00242 -3.10349 D24 1.10498 0.00001 0.00000 -0.00808 -0.00714 1.09784 D25 -0.81879 -0.00408 0.00000 -0.00133 -0.00050 -0.81930 D26 3.03456 -0.00943 0.00000 -0.04952 -0.05043 2.98413 D27 -1.20224 -0.00977 0.00000 -0.05269 -0.05370 -1.25595 D28 0.91183 -0.01053 0.00000 -0.05376 -0.05483 0.85700 D29 -0.98297 0.00461 0.00000 0.07046 0.07121 -0.91176 D30 1.06342 0.00427 0.00000 0.06730 0.06793 1.13135 D31 -3.10570 0.00352 0.00000 0.06623 0.06681 -3.03889 D32 0.90389 0.00496 0.00000 0.02481 0.02490 0.92879 D33 2.95027 0.00462 0.00000 0.02165 0.02162 2.97189 D34 -1.21884 0.00387 0.00000 0.02058 0.02050 -1.19834 D35 2.10281 -0.00347 0.00000 -0.01740 -0.01728 2.08554 D36 -0.00089 0.00021 0.00000 -0.00006 -0.00019 -0.00108 D37 -2.09131 0.00836 0.00000 0.02980 0.02962 -2.06169 D38 0.01790 0.00008 0.00000 0.02220 0.02274 0.04064 D39 -2.08580 0.00377 0.00000 0.03954 0.03983 -2.04597 D40 2.10697 0.01192 0.00000 0.06940 0.06963 2.17660 D41 -2.09210 -0.01089 0.00000 -0.04876 -0.04863 -2.14074 D42 2.08738 -0.00720 0.00000 -0.03142 -0.03154 2.05584 D43 -0.00304 0.00095 0.00000 -0.00156 -0.00174 -0.00478 D44 1.85993 0.00823 0.00000 -0.02382 -0.02414 1.83579 D45 -1.29303 0.00739 0.00000 -0.01536 -0.01559 -1.30862 D46 -2.11326 -0.00608 0.00000 -0.05960 -0.06021 -2.17347 D47 1.01696 -0.00692 0.00000 -0.05115 -0.05165 0.96531 D48 0.01853 -0.00050 0.00000 0.00456 0.00491 0.02344 D49 -3.13443 -0.00134 0.00000 0.01302 0.01346 -3.12097 D50 0.98711 0.00139 0.00000 0.01095 0.01027 0.99739 D51 3.11855 -0.00108 0.00000 0.00270 0.00264 3.12120 D52 -1.05131 -0.00243 0.00000 -0.01048 -0.00999 -1.06130 D53 -1.16928 0.00085 0.00000 -0.00896 -0.00865 -1.17794 D54 0.96216 -0.00161 0.00000 -0.01720 -0.01628 0.94587 D55 3.07547 -0.00296 0.00000 -0.03039 -0.02891 3.04656 D56 3.01467 0.00338 0.00000 0.01510 0.01382 3.02848 D57 -1.13708 0.00091 0.00000 0.00686 0.00619 -1.13089 D58 0.97624 -0.00044 0.00000 -0.00633 -0.00644 0.96980 D59 -0.01330 -0.00114 0.00000 -0.00193 -0.00199 -0.01528 D60 -3.14130 -0.00247 0.00000 -0.00848 -0.00877 3.13312 D61 2.10133 0.00818 0.00000 0.04344 0.04425 2.14558 D62 -1.02667 0.00684 0.00000 0.03689 0.03747 -0.98921 D63 -2.11458 -0.00127 0.00000 -0.02476 -0.02450 -2.13908 D64 1.04061 -0.00261 0.00000 -0.03132 -0.03129 1.00932 D65 -0.92638 0.00937 0.00000 0.03635 0.03665 -0.88973 D66 -3.05056 0.00828 0.00000 0.03177 0.03180 -3.01876 D67 1.18677 0.00880 0.00000 0.03468 0.03463 1.22140 D68 1.07500 0.00068 0.00000 0.03005 0.03046 1.10546 D69 -1.04918 -0.00041 0.00000 0.02546 0.02561 -1.02357 D70 -3.09503 0.00011 0.00000 0.02838 0.02844 -3.06659 D71 -3.12454 -0.00542 0.00000 -0.00689 -0.00658 -3.13112 D72 1.03447 -0.00650 0.00000 -0.01148 -0.01143 1.02304 D73 -1.01139 -0.00599 0.00000 -0.00856 -0.00860 -1.01998 D74 0.01443 0.00120 0.00000 0.01566 0.01528 0.02972 D75 2.12638 0.00190 0.00000 0.01956 0.01943 2.14581 D76 -2.08614 0.00230 0.00000 0.01663 0.01659 -2.06955 D77 -2.10205 -0.00048 0.00000 0.00724 0.00690 -2.09515 D78 0.00989 0.00022 0.00000 0.01114 0.01105 0.02095 D79 2.08056 0.00062 0.00000 0.00821 0.00821 2.08877 D80 2.11038 -0.00118 0.00000 0.01064 0.01041 2.12079 D81 -2.06086 -0.00048 0.00000 0.01453 0.01456 -2.04630 D82 0.00980 -0.00008 0.00000 0.01160 0.01172 0.02152 D83 0.02549 0.00073 0.00000 0.00467 0.00490 0.03039 D84 -3.12706 0.00183 0.00000 0.00998 0.01038 -3.11668 D85 -0.02762 -0.00011 0.00000 -0.00574 -0.00608 -0.03370 D86 3.12308 0.00056 0.00000 -0.01260 -0.01296 3.11012 Item Value Threshold Converged? Maximum Force 0.073754 0.000450 NO RMS Force 0.010383 0.000300 NO Maximum Displacement 0.165323 0.001800 NO RMS Displacement 0.037254 0.001200 NO Predicted change in Energy=-4.396893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798277 0.811901 0.187367 2 6 0 -0.721015 -0.543428 0.142160 3 1 0 -1.593293 1.407380 -0.274772 4 1 0 -1.460188 -1.192318 -0.340374 5 6 0 0.299599 1.467304 0.882617 6 1 0 0.338719 2.571409 0.825109 7 6 0 2.220820 1.100716 -0.399219 8 1 0 2.127234 1.530052 -1.416194 9 6 0 2.148363 -0.386106 -0.346034 10 1 0 2.050542 -0.866102 -1.344477 11 6 0 0.461140 -1.130525 0.785684 12 1 0 0.500363 -2.240969 0.736833 13 6 0 0.533391 0.901840 2.258553 14 1 0 1.482105 1.318900 2.687240 15 1 0 -0.308645 1.232173 2.922425 16 6 0 0.604186 -0.621987 2.208497 17 1 0 1.578454 -0.982003 2.631115 18 1 0 -0.218068 -1.061242 2.830788 19 6 0 3.407523 -0.817860 0.353034 20 6 0 3.505631 1.458961 0.272544 21 8 0 4.187453 0.297808 0.677788 22 8 0 3.864916 -1.903528 0.672861 23 8 0 4.065626 2.512641 0.530165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358282 0.000000 3 H 1.095545 2.177236 0.000000 4 H 2.175668 1.095570 2.603931 0.000000 5 C 1.455424 2.373389 2.219500 3.415575 0.000000 6 H 2.189827 3.360308 2.509457 4.331288 1.106293 7 C 3.089084 3.413311 3.828445 4.337198 2.338500 8 H 3.412588 3.852312 3.893612 4.630149 2.937468 9 C 3.225279 2.914861 4.149900 3.697519 2.891824 10 H 3.643900 3.161603 4.426119 3.666042 3.670223 11 C 2.391053 1.468434 3.433108 2.227852 2.604652 12 H 3.362796 2.174177 4.326338 2.470588 3.716565 13 C 2.463989 2.853324 3.346057 3.887709 1.505858 14 H 3.421484 3.847004 4.270763 4.912204 2.162639 15 H 2.810145 3.324558 3.450085 4.224934 2.141510 16 C 2.847439 2.456030 3.887657 3.329213 2.493165 17 H 3.852122 3.416841 4.920703 4.255270 3.269835 18 H 3.291350 2.783848 4.198791 3.408271 3.233713 19 C 4.513570 4.143019 5.509446 4.931089 3.893793 20 C 4.353109 4.678792 5.128474 5.662536 3.263572 21 O 5.036100 5.008755 5.962847 5.928994 4.065106 22 O 5.417991 4.812720 6.453850 5.467101 4.911008 23 O 5.164065 5.692278 5.821760 6.709633 3.924272 6 7 8 9 10 6 H 0.000000 7 C 2.684068 0.000000 8 H 3.050680 1.107847 0.000000 9 C 3.659684 1.489536 2.194846 0.000000 10 H 4.410660 2.188808 2.398453 1.112139 0.000000 11 C 3.704168 3.078783 3.834424 2.163717 2.670900 12 H 4.815901 3.926505 4.637115 2.707217 2.936863 13 C 2.209099 3.154476 4.054473 3.324277 4.290594 14 H 2.518659 3.181121 4.159200 3.542838 4.620833 15 H 2.571258 4.177175 4.984561 4.397561 5.308011 16 C 3.490274 3.518720 4.482112 2.994287 3.843847 17 H 4.174367 3.732731 4.795028 3.089225 4.005201 18 H 4.186755 4.588593 5.500191 4.018458 4.755787 19 C 4.596472 2.378042 3.206555 1.503526 2.173768 20 C 3.401793 1.493434 2.181025 2.372571 3.184017 21 O 4.472551 2.381649 3.185543 2.381982 3.163958 22 O 5.699325 3.588578 4.378716 2.507443 2.904799 23 O 3.739021 2.502118 2.917389 3.584181 4.357838 11 12 13 14 15 11 C 0.000000 12 H 1.112210 0.000000 13 C 2.510991 3.491987 0.000000 14 H 3.264654 4.176191 1.121503 0.000000 15 H 3.277282 4.182586 1.121994 1.808209 0.000000 16 C 1.517718 2.190360 1.526292 2.183342 2.186519 17 H 2.162421 2.517058 2.186281 2.303604 2.923796 18 H 2.156055 2.508495 2.178494 2.928527 2.297032 19 C 2.994348 3.259466 3.853441 3.704253 4.961281 20 C 4.029600 4.789226 3.617848 3.153574 4.649946 21 O 3.992140 4.476997 4.026890 3.521283 5.111392 22 O 3.492271 3.382037 4.635037 4.485482 5.684345 23 O 5.131303 5.945638 4.249551 3.571074 5.147500 16 17 18 19 20 16 C 0.000000 17 H 1.121345 0.000000 18 H 1.120845 1.809320 0.000000 19 C 3.367462 2.926105 4.398114 0.000000 20 C 4.061606 3.903226 5.173197 2.280355 0.000000 21 O 4.003610 3.501468 5.088324 1.399454 1.406194 22 O 3.825295 3.148313 4.694343 1.220726 3.405242 23 O 4.962283 4.776249 6.034529 3.399516 1.220738 21 22 23 21 O 0.000000 22 O 2.224844 0.000000 23 O 2.223088 4.423030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.472267 -0.860386 -0.759565 2 6 0 2.524088 0.493005 -0.862413 3 1 0 3.140648 -1.552110 -1.283973 4 1 0 3.257585 1.043085 -1.462136 5 6 0 1.410574 -1.371713 0.094607 6 1 0 1.255815 -2.467125 0.097158 7 6 0 -0.610106 -0.855106 -0.963008 8 1 0 -0.687129 -1.329340 -1.961254 9 6 0 -0.385209 0.617052 -0.992878 10 1 0 -0.366002 1.046831 -2.018438 11 6 0 1.495339 1.223419 -0.111101 12 1 0 1.560092 2.329330 -0.209980 13 6 0 1.407456 -0.734258 1.458883 14 1 0 0.483241 -1.034126 2.018950 15 1 0 2.289092 -1.125510 2.032042 16 6 0 1.481683 0.785747 1.342077 17 1 0 0.608164 1.260631 1.860598 18 1 0 2.414537 1.159884 1.838158 19 6 0 -1.498371 1.203149 -0.169500 20 6 0 -1.829961 -1.052518 -0.124362 21 8 0 -2.337878 0.187527 0.301892 22 8 0 -1.802841 2.341644 0.148774 23 8 0 -2.454608 -2.031908 0.250888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497282 0.7094675 0.5719210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1059561584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003890 0.001559 0.001180 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.136468044008E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0003 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 0.024784726 0.006760862 0.000464439 2 6 0.024078089 -0.006763127 0.001665637 3 1 0.001385668 0.000393160 -0.002582930 4 1 0.001357529 0.000087713 -0.003095697 5 6 0.003667436 0.014600547 -0.010541058 6 1 0.006134665 -0.003483926 -0.003931728 7 6 -0.029491578 -0.037055988 0.021315908 8 1 -0.014605274 0.007909680 0.012434481 9 6 -0.017636068 0.005318912 0.011393195 10 1 -0.012956578 -0.004882843 0.011015178 11 6 0.001626201 0.007739682 -0.009234111 12 1 0.011901393 0.006520131 -0.007590880 13 6 0.016317443 -0.004808216 -0.016426593 14 1 -0.000234567 -0.000082215 0.000334895 15 1 -0.000511964 0.000770907 -0.000848685 16 6 0.014047364 0.004339277 -0.014882314 17 1 -0.000068621 0.000512033 0.000374977 18 1 -0.000319852 -0.001204537 -0.000803263 19 6 -0.015266423 -0.000683080 0.003710962 20 6 -0.016407087 0.003682431 0.006407417 21 8 -0.000111265 0.000630519 0.001155588 22 8 0.001203367 -0.001133492 0.000259313 23 8 0.001105395 0.000831569 -0.000594731 ------------------------------------------------------------------- Cartesian Forces: Max 0.037055988 RMS 0.010488286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063371893 RMS 0.008798143 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 --- -0.03925 0.00026 0.00138 0.00220 0.00692 Eigenvalues --- 0.00901 0.01061 0.01396 0.01568 0.01874 Eigenvalues --- 0.02154 0.02272 0.02805 0.02869 0.02923 Eigenvalues --- 0.03086 0.03358 0.03609 0.03663 0.03747 Eigenvalues --- 0.03975 0.04024 0.04087 0.04260 0.04853 Eigenvalues --- 0.05136 0.06046 0.06683 0.07090 0.07236 Eigenvalues --- 0.08409 0.09552 0.10119 0.10298 0.11021 Eigenvalues --- 0.13585 0.15097 0.16103 0.17225 0.19778 Eigenvalues --- 0.27797 0.28417 0.29114 0.29678 0.30011 Eigenvalues --- 0.32210 0.32233 0.32328 0.32888 0.33223 Eigenvalues --- 0.33503 0.33929 0.36265 0.36769 0.37405 Eigenvalues --- 0.38181 0.38710 0.41292 0.44649 0.56846 Eigenvalues --- 0.69877 1.18797 1.19587 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 R10 1 0.67943 0.57839 0.10482 -0.09559 -0.09505 D40 D46 D29 D41 D7 1 0.08730 -0.08221 0.07881 -0.07802 0.07704 RFO step: Lambda0=4.137171554D-02 Lambda=-6.59562012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04209751 RMS(Int)= 0.00168191 Iteration 2 RMS(Cart)= 0.00174838 RMS(Int)= 0.00101383 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00101382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56678 0.00785 0.00000 0.02545 0.02603 2.59281 R2 2.07028 0.00030 0.00000 0.00315 0.00315 2.07343 R3 2.75035 -0.01899 0.00000 -0.05844 -0.05788 2.69247 R4 2.07033 0.00040 0.00000 0.00349 0.00349 2.07382 R5 2.77494 -0.01877 0.00000 -0.05775 -0.05780 2.71714 R6 2.09059 -0.00306 0.00000 -0.00525 -0.00525 2.08534 R7 4.41912 -0.06172 0.00000 0.14980 0.14959 4.56871 R8 2.84566 -0.01173 0.00000 -0.02239 -0.02185 2.82381 R9 2.09353 -0.00712 0.00000 -0.01290 -0.01290 2.08063 R10 2.81482 -0.01764 0.00000 -0.07409 -0.07476 2.74006 R11 2.82218 -0.00852 0.00000 -0.01365 -0.01354 2.80864 R12 2.10164 -0.00664 0.00000 -0.01228 -0.01228 2.08936 R13 4.08883 -0.06337 0.00000 0.07617 0.07579 4.16462 R14 2.84125 -0.00939 0.00000 -0.01023 -0.01007 2.83118 R15 2.10177 -0.00576 0.00000 -0.00754 -0.00754 2.09424 R16 2.86807 -0.01139 0.00000 -0.02336 -0.02348 2.84459 R17 2.11933 -0.00010 0.00000 0.00110 0.00110 2.12043 R18 2.12026 0.00011 0.00000 0.00310 0.00310 2.12336 R19 2.88427 0.00032 0.00000 -0.00003 0.00054 2.88482 R20 2.11903 -0.00008 0.00000 0.00144 0.00144 2.12047 R21 2.11809 0.00026 0.00000 0.00286 0.00286 2.12095 R22 2.64458 -0.00077 0.00000 0.00390 0.00353 2.64811 R23 2.30684 0.00153 0.00000 0.00052 0.00052 2.30736 R24 2.65732 -0.00071 0.00000 0.00692 0.00651 2.66383 R25 2.30686 0.00110 0.00000 0.00055 0.00055 2.30741 A1 2.17682 -0.00008 0.00000 -0.02314 -0.02323 2.15359 A2 2.00681 0.00044 0.00000 0.01440 0.01426 2.02107 A3 2.09919 -0.00036 0.00000 0.00797 0.00782 2.10701 A4 2.17399 -0.00060 0.00000 -0.02355 -0.02336 2.15064 A5 2.01545 0.00096 0.00000 0.01629 0.01558 2.03103 A6 2.09367 -0.00037 0.00000 0.00696 0.00715 2.10082 A7 2.03898 0.00041 0.00000 0.03212 0.02862 2.06761 A8 1.86219 -0.01018 0.00000 -0.06301 -0.06129 1.80091 A9 1.96546 0.01002 0.00000 0.05462 0.04981 2.01527 A10 1.66986 0.00470 0.00000 -0.02384 -0.02333 1.64653 A11 2.00069 0.00133 0.00000 0.02172 0.01832 2.01901 A12 1.89066 -0.01062 0.00000 -0.05837 -0.05700 1.83366 A13 1.95307 -0.00781 0.00000 -0.06212 -0.06140 1.89167 A14 1.66789 0.00915 0.00000 0.00908 0.00872 1.67661 A15 2.00714 -0.00949 0.00000 -0.05199 -0.05197 1.95517 A16 1.99929 0.00083 0.00000 0.04187 0.04070 2.03999 A17 1.97428 0.00689 0.00000 0.04967 0.04550 2.01978 A18 1.83924 0.00100 0.00000 0.01321 0.01318 1.85242 A19 1.98563 0.00266 0.00000 0.04659 0.04545 2.03108 A20 1.98234 0.00124 0.00000 0.00813 0.00732 1.98966 A21 1.83641 0.00477 0.00000 0.01423 0.01413 1.85054 A22 1.82605 -0.00484 0.00000 -0.06134 -0.06012 1.76594 A23 1.94673 0.00470 0.00000 0.04271 0.03897 1.98571 A24 1.88710 -0.00904 0.00000 -0.05292 -0.05261 1.83449 A25 1.83484 -0.00670 0.00000 -0.04380 -0.04217 1.79267 A26 1.99141 0.00259 0.00000 0.03226 0.03006 2.02147 A27 1.93130 0.00859 0.00000 0.05023 0.04674 1.97804 A28 1.86819 -0.00255 0.00000 -0.03448 -0.03457 1.83362 A29 1.87713 -0.00756 0.00000 -0.03838 -0.03709 1.84004 A30 1.95238 0.00369 0.00000 0.02118 0.01901 1.97139 A31 1.91873 0.00095 0.00000 0.00253 0.00239 1.92112 A32 1.88974 -0.00165 0.00000 -0.00870 -0.00842 1.88132 A33 1.93065 0.00021 0.00000 0.01286 0.01257 1.94322 A34 1.87465 0.00007 0.00000 -0.00206 -0.00211 1.87254 A35 1.92258 0.00021 0.00000 -0.00019 0.00024 1.92282 A36 1.92640 0.00018 0.00000 -0.00503 -0.00535 1.92105 A37 1.94003 0.00097 0.00000 0.01292 0.01200 1.95203 A38 1.90459 -0.00012 0.00000 0.00085 0.00123 1.90582 A39 1.89655 -0.00097 0.00000 -0.00710 -0.00695 1.88960 A40 1.92674 0.00032 0.00000 -0.00021 0.00032 1.92706 A41 1.91668 -0.00042 0.00000 -0.00590 -0.00593 1.91074 A42 1.87792 0.00017 0.00000 -0.00110 -0.00125 1.87667 A43 1.92378 -0.00218 0.00000 -0.00996 -0.00969 1.91409 A44 2.33367 0.00172 0.00000 0.00742 0.00725 2.34091 A45 2.02572 0.00047 0.00000 0.00261 0.00244 2.02816 A46 1.92697 -0.00012 0.00000 -0.00858 -0.00836 1.91861 A47 2.34149 0.00025 0.00000 0.00861 0.00849 2.34998 A48 2.01473 -0.00013 0.00000 -0.00002 -0.00015 2.01458 A49 1.89779 -0.00349 0.00000 -0.00923 -0.00967 1.88812 D1 -0.02867 -0.00041 0.00000 -0.00525 -0.00516 -0.03384 D2 3.10062 -0.00101 0.00000 -0.03347 -0.03274 3.06789 D3 -3.14112 -0.00025 0.00000 0.02484 0.02452 -3.11660 D4 -0.01183 -0.00086 0.00000 -0.00339 -0.00305 -0.01488 D5 3.00648 -0.00371 0.00000 -0.05026 -0.05126 2.95522 D6 1.16501 -0.00338 0.00000 0.00236 0.00231 1.16732 D7 -0.90706 0.01041 0.00000 0.08294 0.08423 -0.82283 D8 -0.10738 -0.00356 0.00000 -0.02105 -0.02186 -0.12923 D9 -1.94885 -0.00324 0.00000 0.03156 0.03172 -1.91714 D10 2.26227 0.01056 0.00000 0.11215 0.11364 2.37590 D11 -1.10193 -0.00086 0.00000 -0.02970 -0.02988 -1.13181 D12 3.13981 0.00515 0.00000 0.02315 0.02374 -3.11963 D13 0.91976 -0.00927 0.00000 -0.07454 -0.07549 0.84427 D14 2.02798 -0.00144 0.00000 -0.05677 -0.05685 1.97113 D15 -0.01347 0.00457 0.00000 -0.00392 -0.00323 -0.01669 D16 -2.23352 -0.00984 0.00000 -0.10161 -0.10246 -2.33598 D17 1.05945 0.00292 0.00000 0.03274 0.03074 1.09019 D18 -1.02241 -0.00010 0.00000 0.00173 0.00142 -1.02099 D19 -2.93954 -0.00352 0.00000 -0.00397 -0.00389 -2.94343 D20 -1.03871 0.00352 0.00000 0.02585 0.02442 -1.01429 D21 -3.12057 0.00050 0.00000 -0.00517 -0.00490 -3.12547 D22 1.24548 -0.00292 0.00000 -0.01086 -0.01020 1.23528 D23 -3.10349 0.00314 0.00000 0.02936 0.02857 -3.07492 D24 1.09784 0.00012 0.00000 -0.00166 -0.00075 1.09709 D25 -0.81930 -0.00330 0.00000 -0.00736 -0.00606 -0.82535 D26 2.98413 -0.00881 0.00000 -0.07034 -0.07137 2.91276 D27 -1.25595 -0.00915 0.00000 -0.07642 -0.07741 -1.33336 D28 0.85700 -0.00985 0.00000 -0.08029 -0.08175 0.77525 D29 -0.91176 0.00444 0.00000 0.06414 0.06449 -0.84727 D30 1.13135 0.00410 0.00000 0.05806 0.05845 1.18980 D31 -3.03889 0.00341 0.00000 0.05419 0.05411 -2.98478 D32 0.92879 0.00467 0.00000 0.01272 0.01280 0.94158 D33 2.97189 0.00433 0.00000 0.00664 0.00676 2.97865 D34 -1.19834 0.00363 0.00000 0.00277 0.00242 -1.19592 D35 2.08554 -0.00338 0.00000 -0.04130 -0.04162 2.04392 D36 -0.00108 0.00010 0.00000 -0.00109 -0.00114 -0.00222 D37 -2.06169 0.00739 0.00000 0.04986 0.04999 -2.01170 D38 0.04064 0.00017 0.00000 0.01075 0.01064 0.05128 D39 -2.04597 0.00365 0.00000 0.05096 0.05112 -1.99486 D40 2.17660 0.01094 0.00000 0.10191 0.10225 2.27885 D41 -2.14074 -0.00994 0.00000 -0.09016 -0.09067 -2.23140 D42 2.05584 -0.00646 0.00000 -0.04995 -0.05020 2.00564 D43 -0.00478 0.00083 0.00000 0.00100 0.00094 -0.00384 D44 1.83579 0.00718 0.00000 0.00187 0.00147 1.83726 D45 -1.30862 0.00657 0.00000 0.01005 0.01004 -1.29857 D46 -2.17347 -0.00656 0.00000 -0.09009 -0.09206 -2.26554 D47 0.96531 -0.00717 0.00000 -0.08192 -0.08349 0.88182 D48 0.02344 -0.00032 0.00000 0.00468 0.00516 0.02860 D49 -3.12097 -0.00093 0.00000 0.01286 0.01374 -3.10723 D50 0.99739 0.00121 0.00000 0.00961 0.00888 1.00627 D51 3.12120 -0.00061 0.00000 0.00654 0.00634 3.12754 D52 -1.06130 -0.00174 0.00000 -0.00804 -0.00783 -1.06913 D53 -1.17794 0.00054 0.00000 -0.01026 -0.00979 -1.18773 D54 0.94587 -0.00127 0.00000 -0.01333 -0.01233 0.93354 D55 3.04656 -0.00240 0.00000 -0.02791 -0.02650 3.02006 D56 3.02848 0.00195 0.00000 -0.00244 -0.00332 3.02516 D57 -1.13089 0.00014 0.00000 -0.00551 -0.00587 -1.13675 D58 0.96980 -0.00099 0.00000 -0.02009 -0.02003 0.94976 D59 -0.01528 -0.00111 0.00000 -0.00650 -0.00687 -0.02215 D60 3.13312 -0.00252 0.00000 -0.02074 -0.02137 3.11175 D61 2.14558 0.00807 0.00000 0.08530 0.08662 2.23220 D62 -0.98921 0.00667 0.00000 0.07106 0.07212 -0.91709 D63 -2.13908 -0.00049 0.00000 0.00370 0.00410 -2.13498 D64 1.00932 -0.00189 0.00000 -0.01054 -0.01041 0.99891 D65 -0.88973 0.00852 0.00000 0.07028 0.07132 -0.81841 D66 -3.01876 0.00757 0.00000 0.06157 0.06216 -2.95659 D67 1.22140 0.00797 0.00000 0.06640 0.06686 1.28826 D68 1.10546 0.00080 0.00000 0.02289 0.02341 1.12886 D69 -1.02357 -0.00015 0.00000 0.01418 0.01425 -1.00932 D70 -3.06659 0.00026 0.00000 0.01901 0.01894 -3.04765 D71 -3.13112 -0.00487 0.00000 -0.03068 -0.03045 3.12161 D72 1.02304 -0.00582 0.00000 -0.03939 -0.03961 0.98343 D73 -1.01998 -0.00542 0.00000 -0.03456 -0.03491 -1.05490 D74 0.02972 0.00096 0.00000 0.00582 0.00547 0.03519 D75 2.14581 0.00168 0.00000 0.01540 0.01539 2.16120 D76 -2.06955 0.00183 0.00000 0.01027 0.01041 -2.05914 D77 -2.09515 -0.00051 0.00000 -0.00578 -0.00619 -2.10134 D78 0.02095 0.00021 0.00000 0.00380 0.00373 0.02468 D79 2.08877 0.00036 0.00000 -0.00133 -0.00125 2.08752 D80 2.12079 -0.00084 0.00000 -0.00001 -0.00045 2.12033 D81 -2.04630 -0.00012 0.00000 0.00957 0.00947 -2.03684 D82 0.02152 0.00003 0.00000 0.00444 0.00448 0.02600 D83 0.03039 0.00082 0.00000 0.00929 0.00984 0.04023 D84 -3.11668 0.00196 0.00000 0.02078 0.02148 -3.09520 D85 -0.03370 -0.00029 0.00000 -0.00858 -0.00920 -0.04291 D86 3.11012 0.00019 0.00000 -0.01509 -0.01598 3.09415 Item Value Threshold Converged? Maximum Force 0.063372 0.000450 NO RMS Force 0.008798 0.000300 NO Maximum Displacement 0.147590 0.001800 NO RMS Displacement 0.041915 0.001200 NO Predicted change in Energy=-1.067509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780942 0.823703 0.184596 2 6 0 -0.690643 -0.544342 0.131393 3 1 0 -1.555289 1.398571 -0.338648 4 1 0 -1.405264 -1.173307 -0.414539 5 6 0 0.249911 1.485347 0.912342 6 1 0 0.325440 2.583661 0.836540 7 6 0 2.220964 1.073661 -0.425765 8 1 0 2.075578 1.542155 -1.411475 9 6 0 2.144556 -0.373220 -0.369848 10 1 0 1.995717 -0.894771 -1.333317 11 6 0 0.437942 -1.136251 0.797236 12 1 0 0.513693 -2.239845 0.730174 13 6 0 0.563119 0.905747 2.253569 14 1 0 1.526779 1.330341 2.641069 15 1 0 -0.249727 1.221304 2.962274 16 6 0 0.644892 -0.617519 2.195091 17 1 0 1.639291 -0.970992 2.576339 18 1 0 -0.147141 -1.060444 2.855538 19 6 0 3.361877 -0.823121 0.378695 20 6 0 3.468528 1.449359 0.289376 21 8 0 4.140183 0.289340 0.725633 22 8 0 3.786815 -1.910819 0.735326 23 8 0 4.010300 2.506458 0.572113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372054 0.000000 3 H 1.097211 2.177950 0.000000 4 H 2.176417 1.097416 2.577368 0.000000 5 C 1.424796 2.369422 2.198011 3.401273 0.000000 6 H 2.178661 3.363638 2.514488 4.321498 1.103515 7 C 3.073509 3.377249 3.791206 4.265972 2.417657 8 H 3.350123 3.792873 3.788769 4.525912 2.955742 9 C 3.209139 2.884246 4.102325 3.639142 2.947535 10 H 3.600979 3.079724 4.342629 3.533893 3.708879 11 C 2.387976 1.437848 3.418849 2.206168 2.630852 12 H 3.370321 2.164185 4.319855 2.475937 3.738960 13 C 2.468578 2.859774 3.383803 3.913540 1.494298 14 H 3.408301 3.837951 4.287483 4.919539 2.154743 15 H 2.855831 3.365383 3.554153 4.297940 2.126401 16 C 2.855208 2.459239 3.914748 3.364848 2.494695 17 H 3.846933 3.404172 4.931260 4.272657 3.276105 18 H 3.329512 2.825372 4.269949 3.505569 3.227184 19 C 4.462360 4.069618 5.443255 4.845356 3.911284 20 C 4.296559 4.615030 5.063174 5.579222 3.278548 21 O 4.979532 4.938120 5.899280 5.847334 4.074250 22 O 5.352132 4.720129 6.375230 5.368779 4.906625 23 O 5.092919 5.621430 5.747406 6.621365 3.911387 6 7 8 9 10 6 H 0.000000 7 C 2.732495 0.000000 8 H 3.033363 1.101021 0.000000 9 C 3.675283 1.449976 2.181377 0.000000 10 H 4.426917 2.179245 2.439486 1.105641 0.000000 11 C 3.721821 3.091700 3.838504 2.203822 2.650327 12 H 4.828351 3.902601 4.618406 2.711836 2.874650 13 C 2.209040 3.155229 4.015606 3.319490 4.261449 14 H 2.504067 3.154877 4.095016 3.514170 4.578948 15 H 2.589513 4.195822 4.963836 4.402060 5.288846 16 C 3.492172 3.494707 4.440537 2.981205 3.788306 17 H 4.169972 3.678529 4.733805 3.048383 3.926609 18 H 4.192754 4.574852 5.470046 4.015877 4.708056 19 C 4.586473 2.355126 3.233234 1.498198 2.191464 20 C 3.386005 1.486267 2.200412 2.347184 3.208933 21 O 4.452918 2.371556 3.224805 2.370990 3.200020 22 O 5.673774 3.564707 4.411361 2.506518 2.918848 23 O 3.695142 2.500078 2.933879 3.558207 4.388344 11 12 13 14 15 11 C 0.000000 12 H 1.108222 0.000000 13 C 2.511241 3.495415 0.000000 14 H 3.266399 4.174217 1.122086 0.000000 15 H 3.273888 4.188631 1.123636 1.808600 0.000000 16 C 1.505294 2.189780 1.526580 2.184212 2.184075 17 H 2.153081 2.507047 2.187344 2.304991 2.919503 18 H 2.141186 2.518901 2.175487 2.926406 2.286545 19 C 2.970290 3.200437 3.786447 3.622612 4.888582 20 C 4.015937 4.747165 3.548939 3.052051 4.584955 21 O 3.967875 4.421338 3.938265 3.403302 5.014223 22 O 3.437839 3.289622 4.542061 4.386882 5.573433 23 O 5.107030 5.897341 4.156035 3.439725 5.050972 16 17 18 19 20 16 C 0.000000 17 H 1.122107 0.000000 18 H 1.122358 1.810330 0.000000 19 C 3.274687 2.796213 4.301660 0.000000 20 C 3.984552 3.799263 5.094836 2.276734 0.000000 21 O 3.898559 3.356786 4.973888 1.401320 1.409640 22 O 3.698002 2.980681 4.549115 1.221001 3.404551 23 O 4.870242 4.661680 5.934739 3.397640 1.221030 21 22 23 21 O 0.000000 22 O 2.228376 0.000000 23 O 2.226219 4.425937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.447366 -0.870927 -0.733822 2 6 0 2.486507 0.495765 -0.848513 3 1 0 3.098007 -1.543833 -1.306302 4 1 0 3.193807 1.024454 -1.500076 5 6 0 1.444511 -1.391908 0.133879 6 1 0 1.253442 -2.478712 0.124163 7 6 0 -0.613951 -0.834099 -1.004826 8 1 0 -0.626591 -1.355309 -1.974583 9 6 0 -0.389998 0.598197 -1.033177 10 1 0 -0.299475 1.061440 -2.033004 11 6 0 1.503223 1.228105 -0.097355 12 1 0 1.529219 2.329913 -0.213534 13 6 0 1.341926 -0.728289 1.468799 14 1 0 0.390701 -1.034653 1.979081 15 1 0 2.194066 -1.096739 2.101777 16 6 0 1.404157 0.791561 1.339838 17 1 0 0.498268 1.261350 1.806515 18 1 0 2.304821 1.177044 1.887465 19 6 0 -1.465719 1.201990 -0.182968 20 6 0 -1.804420 -1.049024 -0.141356 21 8 0 -2.305774 0.191198 0.303141 22 8 0 -1.739129 2.341553 0.159797 23 8 0 -2.412331 -2.031898 0.252749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420044 0.7283013 0.5853479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8333222810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001063 0.003976 0.000438 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.127840568808E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0000 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 0.019688640 0.013303308 0.002470159 2 6 0.020048771 -0.013078059 0.003093363 3 1 0.002379695 0.000017000 -0.003733654 4 1 0.002385591 0.000678658 -0.004273021 5 6 -0.007651214 0.012711629 -0.006621638 6 1 0.005092112 -0.002170364 -0.002985821 7 6 -0.015195898 -0.032554084 0.009045279 8 1 -0.014530027 0.009394676 0.010921422 9 6 -0.004241770 0.007354168 -0.000150524 10 1 -0.013662954 -0.005815417 0.009623300 11 6 -0.011626223 0.001712837 -0.004110416 12 1 0.010413570 0.004416690 -0.006487201 13 6 0.014899387 -0.005253663 -0.011863944 14 1 -0.000138704 -0.000213489 0.000457084 15 1 -0.000129125 0.000559284 -0.000489359 16 6 0.013302459 0.005412388 -0.010264474 17 1 0.000055265 0.000611964 0.000599514 18 1 -0.000013319 -0.001091133 -0.000546541 19 6 -0.011039405 -0.002523296 0.007263491 20 6 -0.011228925 0.006087703 0.009112227 21 8 -0.000460979 0.000697390 0.001102227 22 8 0.000917965 -0.000141546 -0.000830688 23 8 0.000735087 -0.000116642 -0.001330785 ------------------------------------------------------------------- Cartesian Forces: Max 0.032554084 RMS 0.008631092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041272672 RMS 0.006461019 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06759 -0.00011 0.00138 0.00221 0.00709 Eigenvalues --- 0.00902 0.01063 0.01422 0.01579 0.01931 Eigenvalues --- 0.02151 0.02272 0.02814 0.02878 0.02910 Eigenvalues --- 0.03091 0.03338 0.03618 0.03673 0.03745 Eigenvalues --- 0.03986 0.04022 0.04189 0.04243 0.04905 Eigenvalues --- 0.05118 0.06178 0.06674 0.07089 0.07233 Eigenvalues --- 0.08339 0.09514 0.10101 0.10268 0.10978 Eigenvalues --- 0.13539 0.15049 0.16055 0.17169 0.19689 Eigenvalues --- 0.27778 0.28299 0.29109 0.29676 0.29939 Eigenvalues --- 0.32207 0.32233 0.32326 0.32884 0.33221 Eigenvalues --- 0.33413 0.33920 0.36258 0.36766 0.37375 Eigenvalues --- 0.38178 0.38681 0.41283 0.44451 0.56828 Eigenvalues --- 0.69476 1.18797 1.19581 Eigenvectors required to have negative eigenvalues: R7 R13 D10 R10 D16 1 0.62056 0.60319 0.11402 -0.11110 -0.10975 D40 D41 D7 D46 R5 1 0.10309 -0.09821 0.09210 -0.09172 -0.09128 RFO step: Lambda0=9.698747302D-03 Lambda=-5.03432591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05219248 RMS(Int)= 0.00138282 Iteration 2 RMS(Cart)= 0.00148067 RMS(Int)= 0.00074519 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00074519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59281 0.01359 0.00000 0.02131 0.02158 2.61439 R2 2.07343 0.00011 0.00000 0.00128 0.00128 2.07470 R3 2.69247 -0.01571 0.00000 -0.02799 -0.02822 2.66425 R4 2.07382 0.00018 0.00000 0.00190 0.00190 2.07571 R5 2.71714 -0.01602 0.00000 -0.04658 -0.04611 2.67103 R6 2.08534 -0.00161 0.00000 0.00278 0.00278 2.08812 R7 4.56871 -0.04126 0.00000 -0.17338 -0.17339 4.39532 R8 2.82381 -0.00555 0.00000 -0.00103 -0.00155 2.82227 R9 2.08063 -0.00386 0.00000 -0.00443 -0.00443 2.07620 R10 2.74006 -0.01246 0.00000 -0.04553 -0.04572 2.69434 R11 2.80864 -0.00333 0.00000 0.00521 0.00490 2.81354 R12 2.08936 -0.00380 0.00000 -0.01009 -0.01009 2.07927 R13 4.16462 -0.04127 0.00000 0.15449 0.15432 4.31894 R14 2.83118 -0.00431 0.00000 -0.01002 -0.00963 2.82155 R15 2.09424 -0.00329 0.00000 -0.00603 -0.00603 2.08821 R16 2.84459 -0.00564 0.00000 -0.01567 -0.01510 2.82949 R17 2.12043 -0.00004 0.00000 0.00034 0.00034 2.12078 R18 2.12336 -0.00006 0.00000 0.00043 0.00043 2.12380 R19 2.88482 0.00063 0.00000 -0.00054 -0.00046 2.88436 R20 2.12047 0.00006 0.00000 0.00112 0.00112 2.12159 R21 2.12095 0.00012 0.00000 0.00228 0.00228 2.12323 R22 2.64811 0.00023 0.00000 0.00764 0.00774 2.65585 R23 2.30736 0.00020 0.00000 -0.00072 -0.00072 2.30664 R24 2.66383 -0.00012 0.00000 -0.00277 -0.00312 2.66072 R25 2.30741 -0.00008 0.00000 -0.00087 -0.00087 2.30655 A1 2.15359 -0.00036 0.00000 -0.01690 -0.01675 2.13684 A2 2.02107 0.00029 0.00000 0.01129 0.01085 2.03192 A3 2.10701 0.00003 0.00000 0.00465 0.00481 2.11182 A4 2.15064 -0.00059 0.00000 -0.01646 -0.01669 2.13395 A5 2.03103 0.00042 0.00000 0.00897 0.00913 2.04016 A6 2.10082 0.00013 0.00000 0.00651 0.00623 2.10705 A7 2.06761 0.00004 0.00000 0.00283 0.00315 2.07076 A8 1.80091 -0.00796 0.00000 -0.01730 -0.01689 1.78402 A9 2.01527 0.00708 0.00000 0.01882 0.01766 2.03292 A10 1.64653 0.00372 0.00000 0.00499 0.00471 1.65124 A11 2.01901 0.00070 0.00000 -0.00696 -0.00665 2.01235 A12 1.83366 -0.00861 0.00000 -0.01232 -0.01182 1.82184 A13 1.89167 -0.00752 0.00000 -0.05740 -0.05879 1.83288 A14 1.67661 0.00739 0.00000 0.05736 0.05780 1.73440 A15 1.95517 -0.00828 0.00000 -0.05595 -0.05675 1.89842 A16 2.03999 0.00181 0.00000 0.03034 0.03085 2.07084 A17 2.01978 0.00520 0.00000 0.02130 0.01773 2.03751 A18 1.85242 0.00101 0.00000 0.00563 0.00674 1.85916 A19 2.03108 0.00318 0.00000 0.04481 0.04296 2.07403 A20 1.98966 0.00061 0.00000 -0.04199 -0.04246 1.94720 A21 1.85054 0.00331 0.00000 0.01078 0.00960 1.86014 A22 1.76594 -0.00490 0.00000 -0.03478 -0.03335 1.73259 A23 1.98571 0.00382 0.00000 0.03423 0.03221 2.01792 A24 1.83449 -0.00739 0.00000 -0.02228 -0.02217 1.81232 A25 1.79267 -0.00543 0.00000 -0.05462 -0.05385 1.73882 A26 2.02147 0.00185 0.00000 0.03188 0.02958 2.05105 A27 1.97804 0.00664 0.00000 0.03908 0.03638 2.01442 A28 1.83362 -0.00227 0.00000 -0.01098 -0.01018 1.82344 A29 1.84004 -0.00646 0.00000 -0.05137 -0.05080 1.78924 A30 1.97139 0.00270 0.00000 0.02142 0.01894 1.99033 A31 1.92112 0.00055 0.00000 -0.00262 -0.00224 1.91888 A32 1.88132 -0.00120 0.00000 -0.00197 -0.00187 1.87945 A33 1.94322 0.00078 0.00000 0.01015 0.00934 1.95256 A34 1.87254 0.00006 0.00000 -0.00099 -0.00112 1.87143 A35 1.92282 0.00008 0.00000 0.00179 0.00207 1.92490 A36 1.92105 -0.00031 0.00000 -0.00692 -0.00674 1.91431 A37 1.95203 0.00106 0.00000 0.00700 0.00735 1.95938 A38 1.90582 0.00017 0.00000 0.00466 0.00437 1.91019 A39 1.88960 -0.00099 0.00000 -0.00671 -0.00665 1.88295 A40 1.92706 0.00004 0.00000 -0.00108 -0.00114 1.92592 A41 1.91074 -0.00042 0.00000 -0.00161 -0.00178 1.90896 A42 1.87667 0.00009 0.00000 -0.00274 -0.00268 1.87399 A43 1.91409 -0.00180 0.00000 -0.00588 -0.00528 1.90881 A44 2.34091 0.00128 0.00000 0.00803 0.00771 2.34862 A45 2.02816 0.00051 0.00000 -0.00221 -0.00254 2.02562 A46 1.91861 -0.00066 0.00000 -0.00652 -0.00694 1.91167 A47 2.34998 0.00034 0.00000 0.00029 0.00050 2.35048 A48 2.01458 0.00032 0.00000 0.00622 0.00643 2.02102 A49 1.88812 -0.00191 0.00000 -0.00410 -0.00424 1.88388 D1 -0.03384 -0.00012 0.00000 0.01723 0.01707 -0.01677 D2 3.06789 -0.00116 0.00000 -0.01097 -0.01106 3.05683 D3 -3.11660 0.00057 0.00000 0.03563 0.03515 -3.08145 D4 -0.01488 -0.00047 0.00000 0.00742 0.00702 -0.00786 D5 2.95522 -0.00277 0.00000 0.02980 0.02981 2.98504 D6 1.16732 -0.00239 0.00000 0.03333 0.03334 1.20066 D7 -0.82283 0.00964 0.00000 0.05015 0.05011 -0.77272 D8 -0.12923 -0.00208 0.00000 0.04846 0.04840 -0.08083 D9 -1.91714 -0.00170 0.00000 0.05199 0.05193 -1.86521 D10 2.37590 0.01033 0.00000 0.06881 0.06869 2.44460 D11 -1.13181 -0.00093 0.00000 0.01533 0.01562 -1.11619 D12 -3.11963 0.00436 0.00000 0.04821 0.04906 -3.07057 D13 0.84427 -0.00870 0.00000 -0.05892 -0.05975 0.78452 D14 1.97113 -0.00195 0.00000 -0.01258 -0.01261 1.95852 D15 -0.01669 0.00334 0.00000 0.02030 0.02083 0.00414 D16 -2.33598 -0.00972 0.00000 -0.08683 -0.08797 -2.42395 D17 1.09019 0.00239 0.00000 0.03728 0.03584 1.12603 D18 -1.02099 -0.00052 0.00000 -0.00350 -0.00306 -1.02405 D19 -2.94343 -0.00294 0.00000 -0.02207 -0.02025 -2.96368 D20 -1.01429 0.00297 0.00000 0.03664 0.03487 -0.97942 D21 -3.12547 0.00007 0.00000 -0.00414 -0.00403 -3.12950 D22 1.23528 -0.00235 0.00000 -0.02271 -0.02122 1.21405 D23 -3.07492 0.00293 0.00000 0.04512 0.04301 -3.03191 D24 1.09709 0.00002 0.00000 0.00434 0.00411 1.10119 D25 -0.82535 -0.00240 0.00000 -0.01423 -0.01309 -0.83844 D26 2.91276 -0.00782 0.00000 -0.03481 -0.03479 2.87797 D27 -1.33336 -0.00814 0.00000 -0.03854 -0.03839 -1.37175 D28 0.77525 -0.00883 0.00000 -0.04218 -0.04227 0.73299 D29 -0.84727 0.00390 0.00000 -0.01175 -0.01192 -0.85918 D30 1.18980 0.00358 0.00000 -0.01547 -0.01552 1.17428 D31 -2.98478 0.00289 0.00000 -0.01912 -0.01940 -3.00417 D32 0.94158 0.00377 0.00000 -0.01535 -0.01535 0.92623 D33 2.97865 0.00345 0.00000 -0.01908 -0.01896 2.95969 D34 -1.19592 0.00276 0.00000 -0.02272 -0.02283 -1.21875 D35 2.04392 -0.00370 0.00000 -0.04651 -0.04730 1.99662 D36 -0.00222 0.00002 0.00000 -0.00045 -0.00025 -0.00247 D37 -2.01170 0.00660 0.00000 0.04194 0.04213 -1.96957 D38 0.05128 0.00003 0.00000 -0.02423 -0.02548 0.02580 D39 -1.99486 0.00376 0.00000 0.02182 0.02156 -1.97329 D40 2.27885 0.01033 0.00000 0.06422 0.06395 2.34280 D41 -2.23140 -0.00959 0.00000 -0.08386 -0.08464 -2.31604 D42 2.00564 -0.00587 0.00000 -0.03780 -0.03759 1.96805 D43 -0.00384 0.00071 0.00000 0.00460 0.00479 0.00095 D44 1.83726 0.00578 0.00000 0.04399 0.04372 1.88097 D45 -1.29857 0.00537 0.00000 0.04326 0.04336 -1.25522 D46 -2.26554 -0.00754 0.00000 -0.06658 -0.06788 -2.33342 D47 0.88182 -0.00794 0.00000 -0.06731 -0.06824 0.81358 D48 0.02860 0.00008 0.00000 -0.00252 -0.00248 0.02612 D49 -3.10723 -0.00033 0.00000 -0.00325 -0.00284 -3.11007 D50 1.00627 0.00130 0.00000 0.00017 0.00084 1.00711 D51 3.12754 -0.00006 0.00000 0.00638 0.00633 3.13387 D52 -1.06913 -0.00107 0.00000 0.00166 0.00068 -1.06845 D53 -1.18773 0.00042 0.00000 -0.00733 -0.00694 -1.19468 D54 0.93354 -0.00094 0.00000 -0.00111 -0.00146 0.93208 D55 3.02006 -0.00195 0.00000 -0.00584 -0.00711 3.01295 D56 3.02516 0.00101 0.00000 -0.02226 -0.02114 3.00402 D57 -1.13675 -0.00035 0.00000 -0.01605 -0.01565 -1.15241 D58 0.94976 -0.00136 0.00000 -0.02077 -0.02131 0.92846 D59 -0.02215 -0.00128 0.00000 -0.00527 -0.00561 -0.02776 D60 3.11175 -0.00243 0.00000 -0.01636 -0.01664 3.09510 D61 2.23220 0.00834 0.00000 0.08721 0.08734 2.31954 D62 -0.91709 0.00719 0.00000 0.07612 0.07630 -0.84079 D63 -2.13498 0.00008 0.00000 0.04882 0.04904 -2.08594 D64 0.99891 -0.00107 0.00000 0.03773 0.03800 1.03692 D65 -0.81841 0.00781 0.00000 0.06251 0.06325 -0.75516 D66 -2.95659 0.00693 0.00000 0.05595 0.05665 -2.89995 D67 1.28826 0.00729 0.00000 0.06041 0.06117 1.34943 D68 1.12886 0.00079 0.00000 -0.01339 -0.01361 1.11526 D69 -1.00932 -0.00010 0.00000 -0.01994 -0.02021 -1.02953 D70 -3.04765 0.00026 0.00000 -0.01548 -0.01569 -3.06334 D71 3.12161 -0.00439 0.00000 -0.04614 -0.04645 3.07517 D72 0.98343 -0.00527 0.00000 -0.05270 -0.05305 0.93038 D73 -1.05490 -0.00491 0.00000 -0.04824 -0.04853 -1.10342 D74 0.03519 0.00045 0.00000 -0.01821 -0.01781 0.01738 D75 2.16120 0.00142 0.00000 -0.00821 -0.00793 2.15327 D76 -2.05914 0.00130 0.00000 -0.01320 -0.01298 -2.07212 D77 -2.10134 -0.00083 0.00000 -0.02305 -0.02285 -2.12419 D78 0.02468 0.00014 0.00000 -0.01305 -0.01297 0.01171 D79 2.08752 0.00001 0.00000 -0.01804 -0.01802 2.06950 D80 2.12033 -0.00076 0.00000 -0.01870 -0.01863 2.10171 D81 -2.03684 0.00022 0.00000 -0.00870 -0.00875 -2.04558 D82 0.02600 0.00009 0.00000 -0.01369 -0.01379 0.01221 D83 0.04023 0.00126 0.00000 0.00360 0.00393 0.04416 D84 -3.09520 0.00217 0.00000 0.01241 0.01262 -3.08258 D85 -0.04291 -0.00082 0.00000 -0.00051 -0.00075 -0.04366 D86 3.09415 -0.00050 0.00000 0.00005 -0.00048 3.09367 Item Value Threshold Converged? Maximum Force 0.041273 0.000450 NO RMS Force 0.006461 0.000300 NO Maximum Displacement 0.254972 0.001800 NO RMS Displacement 0.052633 0.001200 NO Predicted change in Energy=-1.626622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728243 0.829659 0.159664 2 6 0 -0.681745 -0.552793 0.133779 3 1 0 -1.469341 1.404643 -0.410881 4 1 0 -1.394677 -1.152711 -0.447902 5 6 0 0.291396 1.478141 0.885968 6 1 0 0.379818 2.576894 0.809076 7 6 0 2.171527 1.047905 -0.413964 8 1 0 1.985137 1.566413 -1.364492 9 6 0 2.144950 -0.377519 -0.396147 10 1 0 1.963310 -0.916676 -1.337946 11 6 0 0.384370 -1.169718 0.827053 12 1 0 0.471193 -2.269051 0.756147 13 6 0 0.625374 0.902988 2.223181 14 1 0 1.607868 1.310833 2.580746 15 1 0 -0.161321 1.246333 2.948645 16 6 0 0.665368 -0.622507 2.192160 17 1 0 1.664136 -0.994093 2.545481 18 1 0 -0.111634 -1.030108 2.893966 19 6 0 3.343881 -0.816316 0.378047 20 6 0 3.383941 1.458321 0.346510 21 8 0 4.080472 0.312526 0.775970 22 8 0 3.785423 -1.897337 0.733499 23 8 0 3.875375 2.529188 0.665152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383475 0.000000 3 H 1.097886 2.179109 0.000000 4 H 2.177857 1.098420 2.558711 0.000000 5 C 1.409862 2.374338 2.188017 3.397563 0.000000 6 H 2.168495 3.373112 2.506364 4.317266 1.104984 7 C 2.964009 3.317140 3.658305 4.190665 2.325901 8 H 3.198170 3.721304 3.587333 4.433611 2.817999 9 C 3.165667 2.881275 4.029817 3.623888 2.919410 10 H 3.540759 3.048720 4.246300 3.481948 3.670999 11 C 2.383448 1.413446 3.405299 2.188792 2.650146 12 H 3.375862 2.159201 4.315513 2.485442 3.753748 13 C 2.468959 2.862422 3.402613 3.929528 1.493479 14 H 3.398615 3.834459 4.292768 4.925143 2.152525 15 H 2.876357 3.381000 3.608655 4.337408 2.124458 16 C 2.860416 2.460997 3.929649 3.390402 2.501742 17 H 3.839488 3.393259 4.930790 4.282737 3.278770 18 H 3.363830 2.858582 4.323586 3.581804 3.238179 19 C 4.397627 4.041630 5.359307 4.821751 3.852295 20 C 4.164156 4.540885 4.912319 5.503069 3.139306 21 O 4.875552 4.882611 5.779426 5.798451 3.965836 22 O 5.304619 4.703515 6.310723 5.365037 4.860589 23 O 4.933276 5.527051 5.566726 6.524470 3.741438 6 7 8 9 10 6 H 0.000000 7 C 2.654026 0.000000 8 H 2.884877 1.098679 0.000000 9 C 3.646480 1.425784 2.177637 0.000000 10 H 4.395700 2.180980 2.483326 1.100303 0.000000 11 C 3.746658 3.106752 3.853795 2.285485 2.691524 12 H 4.847095 3.906724 4.636800 2.776173 2.905264 13 C 2.204983 3.060412 3.893646 3.287809 4.216974 14 H 2.499967 3.058616 3.971468 3.464229 4.521535 15 H 2.577010 4.097400 4.828341 4.375319 5.250478 16 C 3.497232 3.442481 4.379833 2.991407 3.772643 17 H 4.173310 3.631186 4.684775 3.043767 3.895703 18 H 4.195087 4.524750 5.410437 4.042634 4.714587 19 C 4.526072 2.340302 3.249619 1.493102 2.204695 20 C 3.238816 1.488862 2.212660 2.336011 3.239783 21 O 4.338582 2.366600 3.247189 2.365643 3.234494 22 O 5.623398 3.549054 4.431722 2.505414 2.927913 23 O 3.498843 2.502356 2.935880 3.545373 4.420675 11 12 13 14 15 11 C 0.000000 12 H 1.105033 0.000000 13 C 2.510651 3.498256 0.000000 14 H 3.274984 4.175734 1.122267 0.000000 15 H 3.261324 4.191067 1.123865 1.808187 0.000000 16 C 1.497303 2.193386 1.526335 2.185660 2.179047 17 H 2.149799 2.500069 2.186737 2.305882 2.917934 18 H 2.130174 2.538688 2.174855 2.921437 2.277640 19 C 3.014167 3.241255 3.708207 3.519997 4.811333 20 C 4.016832 4.748179 3.382304 2.857972 4.402832 21 O 3.982565 4.437548 3.792198 3.219876 4.856472 22 O 3.479273 3.335087 4.477375 4.294930 5.510564 23 O 5.088735 5.883861 3.954046 3.208656 4.811960 16 17 18 19 20 16 C 0.000000 17 H 1.122697 0.000000 18 H 1.123566 1.809999 0.000000 19 C 3.240833 2.747893 4.279735 0.000000 20 C 3.889333 3.715849 4.990076 2.275208 0.000000 21 O 3.813505 3.267583 4.884908 1.405415 1.407990 22 O 3.672551 2.932403 4.539467 1.220620 3.401674 23 O 4.750692 4.564944 5.790719 3.399604 1.220572 21 22 23 21 O 0.000000 22 O 2.229877 0.000000 23 O 2.228886 4.427966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.385542 -0.873374 -0.724756 2 6 0 2.481613 0.504831 -0.797724 3 1 0 3.006662 -1.540135 -1.337123 4 1 0 3.196625 1.008442 -1.462299 5 6 0 1.375084 -1.388313 0.112815 6 1 0 1.165581 -2.472896 0.084932 7 6 0 -0.561643 -0.794408 -1.030068 8 1 0 -0.518966 -1.355872 -1.973483 9 6 0 -0.384686 0.619853 -1.067623 10 1 0 -0.235352 1.110276 -2.041200 11 6 0 1.554357 1.251578 -0.035888 12 1 0 1.576751 2.351507 -0.139574 13 6 0 1.227857 -0.744064 1.452124 14 1 0 0.245316 -1.033977 1.910434 15 1 0 2.037910 -1.149894 2.117096 16 6 0 1.344848 0.775462 1.368155 17 1 0 0.427272 1.261801 1.794744 18 1 0 2.221614 1.116335 1.982556 19 6 0 -1.454615 1.206067 -0.206833 20 6 0 -1.734956 -1.051093 -0.150205 21 8 0 -2.265295 0.174289 0.296579 22 8 0 -1.746055 2.337638 0.146044 23 8 0 -2.304127 -2.053780 0.250369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354207 0.7566769 0.6028235 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2192047381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.004764 0.006802 -0.000885 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.150775078875E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9997 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 0.014840799 0.011826639 0.001490848 2 6 0.014297945 -0.011759258 0.000705687 3 1 0.002540099 -0.000322609 -0.003706333 4 1 0.002636992 0.000790087 -0.004164492 5 6 -0.009913678 0.013926596 -0.002760352 6 1 0.004342222 -0.002432279 -0.002395601 7 6 -0.007324009 -0.022480247 0.001831181 8 1 -0.013991712 0.008416815 0.009924553 9 6 0.002693982 0.005437809 -0.004419465 10 1 -0.013580908 -0.006531683 0.008818401 11 6 -0.014925330 -0.001439715 0.000974829 12 1 0.009263716 0.002818005 -0.005750475 13 6 0.012749781 -0.005304433 -0.009395458 14 1 0.000106739 -0.000457801 0.000343297 15 1 -0.000012623 0.000661270 -0.000373041 16 6 0.013097483 0.005235939 -0.007833294 17 1 0.000094284 0.000597831 0.000551375 18 1 0.000117172 -0.000963334 -0.000412263 19 6 -0.009333202 -0.003786854 0.008706796 20 6 -0.008855642 0.005404021 0.009765424 21 8 -0.000464577 0.000554092 0.000926565 22 8 0.001060522 0.000043667 -0.001372598 23 8 0.000559946 -0.000234558 -0.001455583 ------------------------------------------------------------------- Cartesian Forces: Max 0.022480247 RMS 0.007274674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029844032 RMS 0.005018609 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07096 0.00134 0.00202 0.00274 0.00709 Eigenvalues --- 0.00901 0.01065 0.01433 0.01580 0.01967 Eigenvalues --- 0.02152 0.02269 0.02820 0.02878 0.02912 Eigenvalues --- 0.03087 0.03307 0.03610 0.03663 0.03742 Eigenvalues --- 0.03952 0.04018 0.04197 0.04228 0.04917 Eigenvalues --- 0.05098 0.06066 0.06668 0.07087 0.07230 Eigenvalues --- 0.08232 0.09491 0.10082 0.10234 0.10939 Eigenvalues --- 0.13498 0.15014 0.16052 0.17120 0.19693 Eigenvalues --- 0.27766 0.28291 0.29115 0.29675 0.29878 Eigenvalues --- 0.32209 0.32233 0.32326 0.32890 0.33220 Eigenvalues --- 0.33415 0.33917 0.36259 0.36765 0.37355 Eigenvalues --- 0.38177 0.38674 0.41275 0.44444 0.56831 Eigenvalues --- 0.69486 1.18797 1.19577 Eigenvectors required to have negative eigenvalues: R13 R7 D16 D10 D41 1 0.61604 0.58455 -0.12066 0.11886 -0.11173 D40 R10 D46 D61 D13 1 0.11106 -0.10835 -0.09985 0.09893 -0.09743 RFO step: Lambda0=2.815642266D-03 Lambda=-3.88355169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.07695579 RMS(Int)= 0.00212981 Iteration 2 RMS(Cart)= 0.00230693 RMS(Int)= 0.00136272 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00136272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.01330 0.00000 0.04334 0.04354 2.65793 R2 2.07470 0.00004 0.00000 0.00109 0.00109 2.07579 R3 2.66425 -0.01076 0.00000 -0.04968 -0.04941 2.61485 R4 2.07571 0.00006 0.00000 0.00098 0.00098 2.07670 R5 2.67103 -0.00988 0.00000 -0.05528 -0.05537 2.61566 R6 2.08812 -0.00190 0.00000 -0.00414 -0.00414 2.08397 R7 4.39532 -0.02984 0.00000 -0.12879 -0.12847 4.26685 R8 2.82227 -0.00322 0.00000 -0.00516 -0.00516 2.81710 R9 2.07620 -0.00224 0.00000 -0.00864 -0.00864 2.06756 R10 2.69434 -0.00590 0.00000 -0.04628 -0.04595 2.64840 R11 2.81354 -0.00125 0.00000 0.00282 0.00269 2.81623 R12 2.07927 -0.00211 0.00000 -0.01067 -0.01067 2.06861 R13 4.31894 -0.02951 0.00000 -0.04002 -0.04059 4.27835 R14 2.82155 -0.00206 0.00000 -0.00442 -0.00382 2.81773 R15 2.08821 -0.00171 0.00000 -0.00408 -0.00408 2.08413 R16 2.82949 -0.00252 0.00000 -0.00986 -0.00968 2.81982 R17 2.12078 0.00004 0.00000 0.00106 0.00106 2.12183 R18 2.12380 -0.00003 0.00000 0.00121 0.00121 2.12501 R19 2.88436 0.00078 0.00000 -0.00270 -0.00245 2.88190 R20 2.12159 0.00006 0.00000 0.00110 0.00110 2.12269 R21 2.12323 0.00001 0.00000 0.00173 0.00173 2.12497 R22 2.65585 0.00103 0.00000 0.00684 0.00644 2.66229 R23 2.30664 -0.00005 0.00000 -0.00196 -0.00196 2.30468 R24 2.66072 0.00066 0.00000 0.00117 0.00029 2.66101 R25 2.30655 -0.00036 0.00000 -0.00201 -0.00201 2.30454 A1 2.13684 -0.00041 0.00000 -0.02613 -0.02606 2.11078 A2 2.03192 0.00020 0.00000 0.01613 0.01567 2.04759 A3 2.11182 0.00017 0.00000 0.00801 0.00803 2.11985 A4 2.13395 -0.00050 0.00000 -0.02398 -0.02375 2.11020 A5 2.04016 0.00002 0.00000 0.01233 0.01152 2.05168 A6 2.10705 0.00043 0.00000 0.00997 0.01020 2.11724 A7 2.07076 0.00020 0.00000 0.02013 0.01917 2.08993 A8 1.78402 -0.00636 0.00000 -0.06002 -0.05871 1.72531 A9 2.03292 0.00558 0.00000 0.03834 0.03401 2.06693 A10 1.65124 0.00273 0.00000 0.01396 0.01394 1.66518 A11 2.01235 0.00063 0.00000 0.00254 0.00162 2.01398 A12 1.82184 -0.00722 0.00000 -0.05596 -0.05500 1.76684 A13 1.83288 -0.00707 0.00000 -0.09665 -0.09718 1.73570 A14 1.73440 0.00603 0.00000 0.05473 0.05543 1.78984 A15 1.89842 -0.00713 0.00000 -0.08009 -0.08072 1.81770 A16 2.07084 0.00245 0.00000 0.05323 0.05275 2.12360 A17 2.03751 0.00403 0.00000 0.04326 0.03448 2.07199 A18 1.85916 0.00051 0.00000 0.00754 0.00836 1.86752 A19 2.07403 0.00314 0.00000 0.05961 0.05623 2.13027 A20 1.94720 0.00011 0.00000 -0.02014 -0.02069 1.92651 A21 1.86014 0.00228 0.00000 0.01147 0.00981 1.86995 A22 1.73259 -0.00464 0.00000 -0.07063 -0.06803 1.66456 A23 2.01792 0.00307 0.00000 0.04686 0.04112 2.05904 A24 1.81232 -0.00598 0.00000 -0.05276 -0.05257 1.75975 A25 1.73882 -0.00448 0.00000 -0.05523 -0.05361 1.68521 A26 2.05105 0.00131 0.00000 0.03296 0.02974 2.08079 A27 2.01442 0.00511 0.00000 0.04806 0.04385 2.05828 A28 1.82344 -0.00195 0.00000 -0.02978 -0.02924 1.79420 A29 1.78924 -0.00562 0.00000 -0.05356 -0.05251 1.73673 A30 1.99033 0.00190 0.00000 0.01469 0.01112 2.00145 A31 1.91888 0.00035 0.00000 -0.00166 -0.00144 1.91743 A32 1.87945 -0.00118 0.00000 -0.00665 -0.00634 1.87311 A33 1.95256 0.00120 0.00000 0.01574 0.01484 1.96740 A34 1.87143 0.00016 0.00000 -0.00011 -0.00026 1.87116 A35 1.92490 -0.00018 0.00000 -0.00006 0.00045 1.92535 A36 1.91431 -0.00042 0.00000 -0.00815 -0.00816 1.90615 A37 1.95938 0.00106 0.00000 0.01195 0.01125 1.97063 A38 1.91019 0.00016 0.00000 0.00310 0.00325 1.91344 A39 1.88295 -0.00088 0.00000 -0.00992 -0.00969 1.87326 A40 1.92592 0.00005 0.00000 0.00093 0.00126 1.92718 A41 1.90896 -0.00052 0.00000 -0.00521 -0.00519 1.90378 A42 1.87399 0.00006 0.00000 -0.00171 -0.00181 1.87218 A43 1.90881 -0.00163 0.00000 -0.00984 -0.00877 1.90004 A44 2.34862 0.00110 0.00000 0.00833 0.00780 2.35642 A45 2.02562 0.00052 0.00000 0.00140 0.00084 2.02647 A46 1.91167 -0.00078 0.00000 -0.00900 -0.00900 1.90268 A47 2.35048 0.00023 0.00000 0.00288 0.00288 2.35337 A48 2.02102 0.00055 0.00000 0.00611 0.00611 2.02712 A49 1.88388 -0.00044 0.00000 -0.00121 -0.00173 1.88215 D1 -0.01677 -0.00009 0.00000 0.00490 0.00498 -0.01178 D2 3.05683 -0.00091 0.00000 -0.02279 -0.02253 3.03430 D3 -3.08145 0.00064 0.00000 0.03371 0.03354 -3.04791 D4 -0.00786 -0.00018 0.00000 0.00602 0.00603 -0.00183 D5 2.98504 -0.00219 0.00000 -0.01195 -0.01274 2.97230 D6 1.20066 -0.00165 0.00000 0.00098 0.00065 1.20132 D7 -0.77272 0.00858 0.00000 0.08919 0.08965 -0.68307 D8 -0.08083 -0.00145 0.00000 0.01804 0.01759 -0.06324 D9 -1.86521 -0.00090 0.00000 0.03097 0.03098 -1.83423 D10 2.44460 0.00932 0.00000 0.11918 0.11998 2.56457 D11 -1.11619 -0.00103 0.00000 -0.01816 -0.01749 -1.13368 D12 -3.07057 0.00360 0.00000 0.03924 0.04056 -3.03001 D13 0.78452 -0.00831 0.00000 -0.09474 -0.09566 0.68886 D14 1.95852 -0.00188 0.00000 -0.04681 -0.04653 1.91199 D15 0.00414 0.00275 0.00000 0.01060 0.01153 0.01567 D16 -2.42395 -0.00916 0.00000 -0.12339 -0.12470 -2.54865 D17 1.12603 0.00184 0.00000 0.04672 0.04254 1.16857 D18 -1.02405 -0.00080 0.00000 0.00071 0.00018 -1.02387 D19 -2.96368 -0.00174 0.00000 -0.00632 -0.00463 -2.96831 D20 -0.97942 0.00223 0.00000 0.03478 0.03140 -0.94802 D21 -3.12950 -0.00041 0.00000 -0.01123 -0.01096 -3.14046 D22 1.21405 -0.00135 0.00000 -0.01826 -0.01577 1.19828 D23 -3.03191 0.00228 0.00000 0.04007 0.03742 -2.99450 D24 1.10119 -0.00036 0.00000 -0.00594 -0.00494 1.09625 D25 -0.83844 -0.00129 0.00000 -0.01297 -0.00975 -0.84820 D26 2.87797 -0.00685 0.00000 -0.07543 -0.07586 2.80211 D27 -1.37175 -0.00713 0.00000 -0.08020 -0.08050 -1.45225 D28 0.73299 -0.00770 0.00000 -0.08507 -0.08579 0.64719 D29 -0.85918 0.00333 0.00000 0.02799 0.02775 -0.83144 D30 1.17428 0.00304 0.00000 0.02322 0.02312 1.19739 D31 -3.00417 0.00247 0.00000 0.01835 0.01782 -2.98635 D32 0.92623 0.00284 0.00000 0.01498 0.01512 0.94136 D33 2.95969 0.00255 0.00000 0.01020 0.01049 2.97018 D34 -1.21875 0.00199 0.00000 0.00534 0.00519 -1.21356 D35 1.99662 -0.00383 0.00000 -0.06716 -0.06816 1.92846 D36 -0.00247 0.00010 0.00000 0.00184 0.00204 -0.00043 D37 -1.96957 0.00585 0.00000 0.06764 0.06811 -1.90146 D38 0.02580 -0.00027 0.00000 -0.00823 -0.00969 0.01611 D39 -1.97329 0.00367 0.00000 0.06077 0.06051 -1.91279 D40 2.34280 0.00942 0.00000 0.12656 0.12657 2.46937 D41 -2.31604 -0.00907 0.00000 -0.13045 -0.13170 -2.44774 D42 1.96805 -0.00514 0.00000 -0.06145 -0.06150 1.90655 D43 0.00095 0.00062 0.00000 0.00435 0.00456 0.00552 D44 1.88097 0.00445 0.00000 0.04144 0.04162 1.92259 D45 -1.25522 0.00426 0.00000 0.04220 0.04289 -1.21233 D46 -2.33342 -0.00750 0.00000 -0.11637 -0.11889 -2.45231 D47 0.81358 -0.00768 0.00000 -0.11560 -0.11762 0.69596 D48 0.02612 0.00031 0.00000 0.00884 0.00902 0.03514 D49 -3.11007 0.00013 0.00000 0.00960 0.01030 -3.09978 D50 1.00711 0.00126 0.00000 0.00632 0.00624 1.01335 D51 3.13387 0.00016 0.00000 0.00904 0.00890 -3.14041 D52 -1.06845 -0.00088 0.00000 -0.00907 -0.00948 -1.07793 D53 -1.19468 0.00032 0.00000 -0.01126 -0.01080 -1.20548 D54 0.93208 -0.00079 0.00000 -0.00854 -0.00814 0.92394 D55 3.01295 -0.00182 0.00000 -0.02665 -0.02652 2.98643 D56 3.00402 0.00070 0.00000 -0.01818 -0.01801 2.98601 D57 -1.15241 -0.00041 0.00000 -0.01546 -0.01535 -1.16776 D58 0.92846 -0.00144 0.00000 -0.03357 -0.03372 0.89473 D59 -0.02776 -0.00135 0.00000 -0.01617 -0.01666 -0.04442 D60 3.09510 -0.00218 0.00000 -0.02398 -0.02444 3.07066 D61 2.31954 0.00803 0.00000 0.12122 0.12205 2.44158 D62 -0.84079 0.00720 0.00000 0.11341 0.11426 -0.72652 D63 -2.08594 0.00033 0.00000 0.02627 0.02621 -2.05974 D64 1.03692 -0.00050 0.00000 0.01845 0.01842 1.05534 D65 -0.75516 0.00732 0.00000 0.08939 0.09045 -0.66471 D66 -2.89995 0.00641 0.00000 0.07779 0.07862 -2.82133 D67 1.34943 0.00674 0.00000 0.08367 0.08440 1.43384 D68 1.11526 0.00083 0.00000 0.01266 0.01244 1.12770 D69 -1.02953 -0.00008 0.00000 0.00106 0.00061 -1.02892 D70 -3.06334 0.00025 0.00000 0.00694 0.00639 -3.05694 D71 3.07517 -0.00387 0.00000 -0.04677 -0.04656 3.02861 D72 0.93038 -0.00478 0.00000 -0.05837 -0.05840 0.87199 D73 -1.10342 -0.00445 0.00000 -0.05249 -0.05261 -1.15603 D74 0.01738 0.00030 0.00000 -0.00492 -0.00488 0.01250 D75 2.15327 0.00129 0.00000 0.00809 0.00823 2.16150 D76 -2.07212 0.00107 0.00000 0.00340 0.00364 -2.06848 D77 -2.12419 -0.00086 0.00000 -0.01373 -0.01383 -2.13802 D78 0.01171 0.00012 0.00000 -0.00072 -0.00072 0.01099 D79 2.06950 -0.00009 0.00000 -0.00541 -0.00531 2.06419 D80 2.10171 -0.00069 0.00000 -0.00862 -0.00886 2.09285 D81 -2.04558 0.00030 0.00000 0.00439 0.00425 -2.04133 D82 0.01221 0.00008 0.00000 -0.00029 -0.00034 0.01188 D83 0.04416 0.00151 0.00000 0.02158 0.02210 0.06626 D84 -3.08258 0.00215 0.00000 0.02767 0.02812 -3.05446 D85 -0.04366 -0.00114 0.00000 -0.01888 -0.01928 -0.06293 D86 3.09367 -0.00100 0.00000 -0.01948 -0.02028 3.07339 Item Value Threshold Converged? Maximum Force 0.029844 0.000450 NO RMS Force 0.005019 0.000300 NO Maximum Displacement 0.319592 0.001800 NO RMS Displacement 0.077736 0.001200 NO Predicted change in Energy=-2.289708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667326 0.850708 0.133313 2 6 0 -0.630347 -0.555129 0.110112 3 1 0 -1.376705 1.407414 -0.493966 4 1 0 -1.318037 -1.127398 -0.528060 5 6 0 0.304585 1.499378 0.874452 6 1 0 0.414329 2.593756 0.794192 7 6 0 2.100307 1.011090 -0.404280 8 1 0 1.844726 1.585532 -1.299690 9 6 0 2.101865 -0.390379 -0.404659 10 1 0 1.862900 -0.971382 -1.301102 11 6 0 0.374635 -1.181091 0.827082 12 1 0 0.495054 -2.274172 0.743362 13 6 0 0.710656 0.910410 2.182331 14 1 0 1.712134 1.315382 2.488561 15 1 0 -0.035856 1.253404 2.950179 16 6 0 0.741030 -0.614128 2.157840 17 1 0 1.754445 -0.990861 2.462497 18 1 0 -0.000390 -1.008584 2.905613 19 6 0 3.260987 -0.828750 0.424547 20 6 0 3.263264 1.447896 0.418934 21 8 0 3.967297 0.310363 0.858517 22 8 0 3.690773 -1.904400 0.806178 23 8 0 3.706254 2.525955 0.777757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406514 0.000000 3 H 1.098463 2.184842 0.000000 4 H 2.184890 1.098941 2.535721 0.000000 5 C 1.383717 2.383131 2.169738 3.391149 0.000000 6 H 2.155216 3.387446 2.504907 4.312358 1.102792 7 C 2.823920 3.189689 3.500676 4.034047 2.257919 8 H 2.983935 3.563138 3.325437 4.237743 2.665774 9 C 3.081904 2.785159 3.916693 3.500593 2.904741 10 H 3.432142 2.895008 4.099412 3.277239 3.642257 11 C 2.386463 1.384147 3.393040 2.168970 2.681802 12 H 3.389419 2.150033 4.311443 2.493772 3.780627 13 C 2.469994 2.870572 3.430256 3.951515 1.490746 14 H 3.380080 3.826624 4.294748 4.924338 2.149510 15 H 2.914730 3.419092 3.699152 4.405717 2.117792 16 C 2.868435 2.465228 3.950128 3.423048 2.510871 17 H 3.831638 3.377990 4.929149 4.289781 3.290178 18 H 3.404030 2.901258 4.391860 3.679731 3.241681 19 C 4.282177 3.913595 5.229942 4.686589 3.789842 20 C 3.985944 4.389497 4.729095 5.340155 2.993982 21 O 4.722036 4.737881 5.620595 5.650178 3.850905 22 O 5.199653 4.580078 6.191755 5.241383 4.801732 23 O 4.727575 5.361430 5.357694 6.347885 3.554513 6 7 8 9 10 6 H 0.000000 7 C 2.604552 0.000000 8 H 2.728899 1.094104 0.000000 9 C 3.631815 1.401470 2.184359 0.000000 10 H 4.381646 2.188801 2.556978 1.094660 0.000000 11 C 3.775199 3.049566 3.786624 2.264008 2.605394 12 H 4.868863 3.832345 4.570885 2.729188 2.783541 13 C 2.201907 2.937997 3.723758 3.212480 4.123483 14 H 2.487855 2.934587 3.800185 3.381158 4.428721 15 H 2.578273 3.984257 4.659215 4.304278 5.160265 16 C 3.500970 3.324669 4.243956 2.910040 3.653834 17 H 4.174762 3.513665 4.560702 2.949892 3.765212 18 H 4.196063 4.409921 5.274321 3.969830 4.601053 19 C 4.466951 2.327905 3.287483 1.491079 2.225502 20 C 3.093581 1.490285 2.232681 2.325168 3.282141 21 O 4.223932 2.360365 3.284695 2.359341 3.276479 22 O 5.564948 3.534809 4.474617 2.506594 2.941475 23 O 3.292665 2.504215 2.943717 3.532305 4.466651 11 12 13 14 15 11 C 0.000000 12 H 1.102876 0.000000 13 C 2.514753 3.501239 0.000000 14 H 3.283564 4.172757 1.122826 0.000000 15 H 3.256195 4.194722 1.124507 1.808978 0.000000 16 C 1.492183 2.194766 1.525037 2.185275 2.172333 17 H 2.148173 2.487645 2.186966 2.306779 2.911999 18 H 2.119126 2.553920 2.170543 2.916760 2.262705 19 C 2.935508 3.137081 3.552277 3.355056 4.645790 20 C 3.927127 4.649949 3.148693 2.589772 4.162838 21 O 3.890070 4.330076 3.566266 2.958525 4.614067 22 O 3.394169 3.217654 4.324125 4.136717 5.334439 23 O 4.984406 5.775310 3.681905 2.892896 4.510232 16 17 18 19 20 16 C 0.000000 17 H 1.123278 0.000000 18 H 1.124484 1.810003 0.000000 19 C 3.066032 2.539526 4.101782 0.000000 20 C 3.692884 3.521395 4.782185 2.276653 0.000000 21 O 3.598850 3.026987 4.655401 1.408823 1.408146 22 O 3.491815 2.706901 4.339908 1.219583 3.401560 23 O 4.534016 4.360723 5.546164 3.402508 1.219511 21 22 23 21 O 0.000000 22 O 2.232573 0.000000 23 O 2.232378 4.430473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.325898 -0.867031 -0.666423 2 6 0 2.427400 0.534670 -0.723118 3 1 0 2.945437 -1.504669 -1.311565 4 1 0 3.136784 1.022041 -1.406430 5 6 0 1.331428 -1.399824 0.134722 6 1 0 1.109976 -2.479100 0.087052 7 6 0 -0.466735 -0.760145 -1.071769 8 1 0 -0.312942 -1.375401 -1.963325 9 6 0 -0.329357 0.634126 -1.107195 10 1 0 -0.077577 1.169901 -2.027973 11 6 0 1.525262 1.272649 0.023473 12 1 0 1.509901 2.370365 -0.081977 13 6 0 1.049441 -0.746647 1.444747 14 1 0 0.028725 -1.042904 1.806836 15 1 0 1.794507 -1.147038 2.185746 16 6 0 1.169213 0.772444 1.383485 17 1 0 0.214057 1.254961 1.724964 18 1 0 1.981359 1.105740 2.086192 19 6 0 -1.397868 1.203228 -0.236722 20 6 0 -1.626112 -1.061369 -0.185171 21 8 0 -2.191826 0.149697 0.257732 22 8 0 -1.699944 2.324073 0.137226 23 8 0 -2.155937 -2.082083 0.220580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310531 0.8171384 0.6386138 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4628744758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.003624 0.015788 -0.004284 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.375953937145E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 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 0.000806155 -0.005627358 -0.005367105 2 6 -0.000414124 0.006051610 -0.005333887 3 1 0.002004169 -0.000545577 -0.003076192 4 1 0.002243893 0.000977263 -0.003455957 5 6 -0.003542966 0.013875347 0.006155227 6 1 0.002690676 -0.000213222 -0.001282188 7 6 0.001244231 -0.006181867 -0.003587859 8 1 -0.010535851 0.006492298 0.007086723 9 6 0.007908998 -0.003938824 -0.007381356 10 1 -0.010260130 -0.005541366 0.006031091 11 6 -0.006918163 -0.007557407 0.009307221 12 1 0.006478097 0.000980933 -0.003997906 13 6 0.008262807 -0.004001383 -0.004744061 14 1 0.000321521 -0.000468274 0.000405221 15 1 0.000307967 0.000763192 0.000182048 16 6 0.008684080 0.004118666 -0.004113397 17 1 0.000056424 0.000621224 0.000761259 18 1 0.000383618 -0.000901110 0.000201179 19 6 -0.005758378 -0.001111656 0.006170461 20 6 -0.006170026 0.002459473 0.006188231 21 8 -0.000536175 -0.000083970 0.002111465 22 8 0.001666860 -0.000962379 -0.001367566 23 8 0.001076317 0.000794387 -0.000892650 ------------------------------------------------------------------- Cartesian Forces: Max 0.013875347 RMS 0.004828127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013110400 RMS 0.002764490 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 --- -0.06945 0.00135 0.00212 0.00408 0.00692 Eigenvalues --- 0.00894 0.01067 0.01422 0.01598 0.01992 Eigenvalues --- 0.02113 0.02261 0.02723 0.02846 0.02881 Eigenvalues --- 0.03006 0.03331 0.03564 0.03647 0.03692 Eigenvalues --- 0.03850 0.03991 0.04090 0.04189 0.04728 Eigenvalues --- 0.05020 0.05852 0.06653 0.07079 0.07225 Eigenvalues --- 0.08016 0.09463 0.10074 0.10170 0.10839 Eigenvalues --- 0.13385 0.14941 0.16058 0.17002 0.19756 Eigenvalues --- 0.27733 0.28394 0.29097 0.29670 0.29746 Eigenvalues --- 0.32214 0.32232 0.32324 0.32875 0.33216 Eigenvalues --- 0.33517 0.33900 0.36260 0.36760 0.37311 Eigenvalues --- 0.38172 0.38701 0.41257 0.44788 0.56810 Eigenvalues --- 0.69360 1.18796 1.19573 Eigenvectors required to have negative eigenvalues: R13 R7 D16 D10 D40 1 0.60820 0.60149 -0.11921 0.11835 0.11144 D41 R10 D7 D46 D13 1 -0.11100 -0.10117 0.10037 -0.10004 -0.09913 RFO step: Lambda0=4.222941388D-04 Lambda=-1.92382754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.07250201 RMS(Int)= 0.00213463 Iteration 2 RMS(Cart)= 0.00195001 RMS(Int)= 0.00132803 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00132803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65793 0.00067 0.00000 0.00791 0.00764 2.66557 R2 2.07579 0.00019 0.00000 0.00002 0.00002 2.07581 R3 2.61485 0.00568 0.00000 0.02057 0.02075 2.63559 R4 2.07670 0.00009 0.00000 -0.00067 -0.00067 2.07603 R5 2.61566 0.00679 0.00000 0.01746 0.01703 2.63269 R6 2.08397 0.00015 0.00000 -0.00095 -0.00095 2.08302 R7 4.26685 -0.01308 0.00000 -0.15848 -0.15831 4.10854 R8 2.81710 0.00060 0.00000 -0.00239 -0.00256 2.81454 R9 2.06756 0.00007 0.00000 -0.00530 -0.00530 2.06226 R10 2.64840 0.00430 0.00000 0.02275 0.02382 2.67222 R11 2.81623 -0.00004 0.00000 -0.00153 -0.00169 2.81454 R12 2.06861 0.00024 0.00000 -0.00666 -0.00666 2.06194 R13 4.27835 -0.01311 0.00000 -0.07261 -0.07258 4.20577 R14 2.81773 -0.00008 0.00000 -0.00427 -0.00369 2.81404 R15 2.08413 0.00004 0.00000 -0.00279 -0.00279 2.08134 R16 2.81982 0.00120 0.00000 -0.00539 -0.00528 2.81454 R17 2.12183 0.00023 0.00000 0.00274 0.00274 2.12457 R18 2.12501 0.00015 0.00000 0.00154 0.00154 2.12655 R19 2.88190 0.00085 0.00000 -0.00397 -0.00404 2.87786 R20 2.12269 0.00005 0.00000 0.00169 0.00169 2.12438 R21 2.12497 0.00020 0.00000 0.00223 0.00223 2.12720 R22 2.66229 0.00126 0.00000 0.00275 0.00240 2.66469 R23 2.30468 0.00101 0.00000 0.00079 0.00079 2.30547 R24 2.66101 0.00156 0.00000 -0.00051 -0.00133 2.65968 R25 2.30454 0.00083 0.00000 0.00054 0.00054 2.30509 A1 2.11078 -0.00059 0.00000 -0.01068 -0.01080 2.09998 A2 2.04759 0.00008 0.00000 0.01107 0.01075 2.05834 A3 2.11985 0.00046 0.00000 -0.00351 -0.00359 2.11626 A4 2.11020 -0.00078 0.00000 -0.00856 -0.00836 2.10183 A5 2.05168 0.00010 0.00000 0.00748 0.00655 2.05823 A6 2.11724 0.00063 0.00000 -0.00176 -0.00155 2.11570 A7 2.08993 0.00034 0.00000 0.01013 0.00953 2.09946 A8 1.72531 -0.00413 0.00000 -0.06792 -0.06759 1.65772 A9 2.06693 0.00268 0.00000 0.02245 0.01992 2.08685 A10 1.66518 0.00134 0.00000 0.02468 0.02504 1.69022 A11 2.01398 0.00015 0.00000 0.00516 0.00486 2.01884 A12 1.76684 -0.00358 0.00000 -0.03140 -0.03110 1.73574 A13 1.73570 -0.00537 0.00000 -0.11863 -0.11937 1.61633 A14 1.78984 0.00358 0.00000 0.06878 0.06919 1.85903 A15 1.81770 -0.00377 0.00000 -0.07578 -0.07580 1.74190 A16 2.12360 0.00263 0.00000 0.06081 0.06101 2.18460 A17 2.07199 0.00188 0.00000 0.03049 0.02018 2.09217 A18 1.86752 -0.00051 0.00000 -0.00092 -0.00015 1.86737 A19 2.13027 0.00273 0.00000 0.05545 0.05114 2.18141 A20 1.92651 -0.00119 0.00000 -0.04349 -0.04327 1.88324 A21 1.86995 0.00027 0.00000 -0.00457 -0.00628 1.86366 A22 1.66456 -0.00308 0.00000 -0.06382 -0.06123 1.60333 A23 2.05904 0.00155 0.00000 0.04324 0.03923 2.09826 A24 1.75975 -0.00232 0.00000 -0.02555 -0.02647 1.73328 A25 1.68521 -0.00283 0.00000 -0.05433 -0.05382 1.63139 A26 2.08079 0.00105 0.00000 0.01999 0.01642 2.09721 A27 2.05828 0.00218 0.00000 0.02959 0.02718 2.08546 A28 1.79420 -0.00208 0.00000 -0.04548 -0.04487 1.74934 A29 1.73673 -0.00242 0.00000 -0.02021 -0.01955 1.71717 A30 2.00145 0.00088 0.00000 0.01770 0.01532 2.01678 A31 1.91743 0.00030 0.00000 -0.00021 -0.00001 1.91742 A32 1.87311 -0.00077 0.00000 -0.00388 -0.00370 1.86941 A33 1.96740 0.00109 0.00000 0.01582 0.01517 1.98257 A34 1.87116 -0.00001 0.00000 -0.00455 -0.00467 1.86650 A35 1.92535 -0.00034 0.00000 -0.00558 -0.00536 1.91999 A36 1.90615 -0.00033 0.00000 -0.00256 -0.00245 1.90370 A37 1.97063 0.00094 0.00000 0.01323 0.01287 1.98349 A38 1.91344 0.00023 0.00000 0.00669 0.00679 1.92023 A39 1.87326 -0.00044 0.00000 -0.00645 -0.00635 1.86691 A40 1.92718 -0.00020 0.00000 -0.00633 -0.00630 1.92089 A41 1.90378 -0.00045 0.00000 0.00012 0.00020 1.90398 A42 1.87218 -0.00015 0.00000 -0.00840 -0.00846 1.86373 A43 1.90004 -0.00054 0.00000 0.00274 0.00389 1.90392 A44 2.35642 0.00046 0.00000 0.00041 -0.00017 2.35625 A45 2.02647 0.00007 0.00000 -0.00322 -0.00380 2.02267 A46 1.90268 -0.00015 0.00000 0.00011 0.00016 1.90284 A47 2.35337 0.00007 0.00000 -0.00078 -0.00081 2.35256 A48 2.02712 0.00008 0.00000 0.00065 0.00063 2.02775 A49 1.88215 0.00086 0.00000 0.00284 0.00258 1.88474 D1 -0.01178 -0.00001 0.00000 0.00750 0.00748 -0.00430 D2 3.03430 -0.00056 0.00000 -0.02589 -0.02608 3.00822 D3 -3.04791 0.00046 0.00000 0.04068 0.04083 -3.00708 D4 -0.00183 -0.00008 0.00000 0.00728 0.00727 0.00544 D5 2.97230 -0.00112 0.00000 -0.00631 -0.00682 2.96549 D6 1.20132 -0.00026 0.00000 0.00344 0.00282 1.20414 D7 -0.68307 0.00564 0.00000 0.07517 0.07513 -0.60793 D8 -0.06324 -0.00057 0.00000 0.02751 0.02732 -0.03593 D9 -1.83423 0.00028 0.00000 0.03726 0.03695 -1.79728 D10 2.56457 0.00618 0.00000 0.10898 0.10927 2.67384 D11 -1.13368 -0.00169 0.00000 -0.03573 -0.03513 -1.16881 D12 -3.03001 0.00224 0.00000 0.04623 0.04697 -2.98304 D13 0.68886 -0.00557 0.00000 -0.08299 -0.08330 0.60556 D14 1.91199 -0.00232 0.00000 -0.06966 -0.06936 1.84263 D15 0.01567 0.00161 0.00000 0.01230 0.01274 0.02840 D16 -2.54865 -0.00620 0.00000 -0.11691 -0.11753 -2.66618 D17 1.16857 0.00105 0.00000 0.03665 0.03202 1.20059 D18 -1.02387 -0.00100 0.00000 -0.00789 -0.00860 -1.03247 D19 -2.96831 -0.00046 0.00000 -0.00591 -0.00382 -2.97213 D20 -0.94802 0.00123 0.00000 0.03422 0.03051 -0.91751 D21 -3.14046 -0.00082 0.00000 -0.01031 -0.01010 3.13262 D22 1.19828 -0.00028 0.00000 -0.00833 -0.00532 1.19296 D23 -2.99450 0.00146 0.00000 0.02869 0.02562 -2.96888 D24 1.09625 -0.00060 0.00000 -0.01585 -0.01500 1.08125 D25 -0.84820 -0.00005 0.00000 -0.01386 -0.01022 -0.85842 D26 2.80211 -0.00450 0.00000 -0.06891 -0.06923 2.73288 D27 -1.45225 -0.00479 0.00000 -0.07657 -0.07681 -1.52906 D28 0.64719 -0.00505 0.00000 -0.07275 -0.07312 0.57407 D29 -0.83144 0.00198 0.00000 0.01025 0.01015 -0.82128 D30 1.19739 0.00169 0.00000 0.00258 0.00257 1.19996 D31 -2.98635 0.00143 0.00000 0.00640 0.00626 -2.98009 D32 0.94136 0.00168 0.00000 0.02361 0.02384 0.96520 D33 2.97018 0.00139 0.00000 0.01594 0.01626 2.98644 D34 -1.21356 0.00113 0.00000 0.01976 0.01995 -1.19361 D35 1.92846 -0.00325 0.00000 -0.08357 -0.08494 1.84352 D36 -0.00043 0.00010 0.00000 0.00197 0.00207 0.00163 D37 -1.90146 0.00319 0.00000 0.05358 0.05375 -1.84771 D38 0.01611 -0.00031 0.00000 -0.01225 -0.01365 0.00246 D39 -1.91279 0.00305 0.00000 0.07329 0.07336 -1.83942 D40 2.46937 0.00614 0.00000 0.12490 0.12505 2.59442 D41 -2.44774 -0.00614 0.00000 -0.13965 -0.14118 -2.58892 D42 1.90655 -0.00279 0.00000 -0.05411 -0.05417 1.85237 D43 0.00552 0.00031 0.00000 -0.00250 -0.00249 0.00303 D44 1.92259 0.00247 0.00000 0.04571 0.04620 1.96879 D45 -1.21233 0.00255 0.00000 0.04881 0.04951 -1.16281 D46 -2.45231 -0.00579 0.00000 -0.13682 -0.13817 -2.59048 D47 0.69596 -0.00572 0.00000 -0.13372 -0.13486 0.56110 D48 0.03514 0.00022 0.00000 0.00050 0.00054 0.03568 D49 -3.09978 0.00030 0.00000 0.00360 0.00385 -3.09593 D50 1.01335 0.00093 0.00000 0.01534 0.01502 1.02837 D51 -3.14041 0.00051 0.00000 0.00550 0.00610 -3.13431 D52 -1.07793 -0.00004 0.00000 0.00328 0.00331 -1.07461 D53 -1.20548 -0.00005 0.00000 0.00383 0.00272 -1.20275 D54 0.92394 -0.00048 0.00000 -0.00601 -0.00619 0.91775 D55 2.98643 -0.00103 0.00000 -0.00823 -0.00898 2.97745 D56 2.98601 -0.00032 0.00000 -0.01810 -0.01816 2.96785 D57 -1.16776 -0.00075 0.00000 -0.02795 -0.02708 -1.19483 D58 0.89473 -0.00130 0.00000 -0.03017 -0.02987 0.86486 D59 -0.04442 -0.00073 0.00000 0.00375 0.00367 -0.04075 D60 3.07066 -0.00144 0.00000 -0.00010 -0.00001 3.07065 D61 2.44158 0.00598 0.00000 0.14102 0.14108 2.58266 D62 -0.72652 0.00527 0.00000 0.13717 0.13740 -0.58912 D63 -2.05974 0.00149 0.00000 0.06456 0.06404 -1.99569 D64 1.05534 0.00078 0.00000 0.06070 0.06037 1.11571 D65 -0.66471 0.00490 0.00000 0.07394 0.07442 -0.59029 D66 -2.82133 0.00432 0.00000 0.06780 0.06822 -2.75311 D67 1.43384 0.00462 0.00000 0.07780 0.07820 1.51204 D68 1.12770 0.00082 0.00000 0.00731 0.00712 1.13481 D69 -1.02892 0.00024 0.00000 0.00117 0.00092 -1.02801 D70 -3.05694 0.00054 0.00000 0.01117 0.01090 -3.04605 D71 3.02861 -0.00259 0.00000 -0.05005 -0.05016 2.97845 D72 0.87199 -0.00317 0.00000 -0.05619 -0.05636 0.81563 D73 -1.15603 -0.00287 0.00000 -0.04619 -0.04638 -1.20242 D74 0.01250 0.00026 0.00000 -0.00100 -0.00097 0.01153 D75 2.16150 0.00110 0.00000 0.01251 0.01249 2.17399 D76 -2.06848 0.00053 0.00000 -0.00135 -0.00130 -2.06977 D77 -2.13802 -0.00065 0.00000 -0.00792 -0.00786 -2.14588 D78 0.01099 0.00018 0.00000 0.00559 0.00560 0.01658 D79 2.06419 -0.00039 0.00000 -0.00827 -0.00819 2.05600 D80 2.09285 -0.00023 0.00000 0.00242 0.00237 2.09521 D81 -2.04133 0.00060 0.00000 0.01593 0.01582 -2.02551 D82 0.01188 0.00003 0.00000 0.00207 0.00204 0.01391 D83 0.06626 0.00090 0.00000 -0.00315 -0.00305 0.06322 D84 -3.05446 0.00145 0.00000 -0.00016 -0.00019 -3.05465 D85 -0.06293 -0.00073 0.00000 0.00175 0.00169 -0.06124 D86 3.07339 -0.00079 0.00000 -0.00070 -0.00093 3.07245 Item Value Threshold Converged? Maximum Force 0.013110 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.310929 0.001800 NO RMS Displacement 0.072993 0.001200 NO Predicted change in Energy=-1.251703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615942 0.866145 0.092251 2 6 0 -0.588696 -0.544018 0.072885 3 1 0 -1.278929 1.417380 -0.588358 4 1 0 -1.232538 -1.103460 -0.619491 5 6 0 0.334612 1.527374 0.869685 6 1 0 0.458356 2.619558 0.786859 7 6 0 2.021310 0.979470 -0.388000 8 1 0 1.680189 1.613950 -1.207760 9 6 0 2.060917 -0.433812 -0.414062 10 1 0 1.756302 -1.052736 -1.259471 11 6 0 0.381885 -1.188437 0.836812 12 1 0 0.535068 -2.274398 0.735309 13 6 0 0.781773 0.923036 2.155417 14 1 0 1.798528 1.316919 2.429383 15 1 0 0.068561 1.274043 2.951954 16 6 0 0.799813 -0.599672 2.139490 17 1 0 1.820652 -0.976154 2.422178 18 1 0 0.084208 -0.984493 2.918554 19 6 0 3.205465 -0.847708 0.443959 20 6 0 3.143168 1.430378 0.481715 21 8 0 3.862440 0.304156 0.923488 22 8 0 3.657204 -1.915530 0.823550 23 8 0 3.542231 2.513024 0.877361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410558 0.000000 3 H 1.098472 2.181913 0.000000 4 H 2.183142 1.098587 2.521459 0.000000 5 C 1.394697 2.403757 2.177499 3.405127 0.000000 6 H 2.170496 3.407974 2.520836 4.324096 1.102288 7 C 2.683016 3.057050 3.335189 3.870363 2.174147 8 H 2.742528 3.383004 3.029634 4.026706 2.476661 9 C 3.018578 2.696240 3.822547 3.367117 2.911079 10 H 3.337184 2.744628 3.970453 3.057011 3.634759 11 C 2.402360 1.393157 3.402895 2.175868 2.716421 12 H 3.406076 2.166995 4.321100 2.516150 3.809424 13 C 2.492689 2.892641 3.466868 3.982995 1.489391 14 H 3.390435 3.836015 4.311334 4.933684 2.149419 15 H 2.968641 3.467906 3.790790 4.483369 2.114428 16 C 2.888627 2.490364 3.978797 3.463557 2.520544 17 H 3.841825 3.392769 4.939609 4.311604 3.299425 18 H 3.450081 2.957136 4.463806 3.777001 3.251160 19 C 4.202872 3.824340 5.128946 4.570799 3.750207 20 C 3.821119 4.241720 4.549744 5.174920 2.836885 21 O 4.589411 4.610373 5.473447 5.506448 3.734264 22 O 5.150950 4.524623 6.121045 5.162500 4.784907 23 O 4.540816 5.201658 5.156778 6.173973 3.355650 6 7 8 9 10 6 H 0.000000 7 C 2.552059 0.000000 8 H 2.546100 1.091300 0.000000 9 C 3.651504 1.414077 2.228955 0.000000 10 H 4.399758 2.227005 2.668273 1.091134 0.000000 11 C 3.809090 2.981223 3.703949 2.225599 2.510346 12 H 4.894829 3.749452 4.495117 2.652739 2.638754 13 C 2.203574 2.829948 3.549010 3.174818 4.063846 14 H 2.488135 2.846252 3.651170 3.349491 4.384597 15 H 2.578758 3.880115 4.473936 4.268057 5.098870 16 C 3.508511 3.220861 4.108439 2.852809 3.559926 17 H 4.178429 3.429552 4.461482 2.897606 3.683008 18 H 4.203962 4.306136 5.130841 3.913689 4.500717 19 C 4.436904 2.330870 3.333827 1.489126 2.245836 20 C 2.952199 1.489392 2.242394 2.334285 3.334813 21 O 4.119168 2.359197 3.319638 2.362016 3.322993 22 O 5.549865 3.539072 4.526814 2.505056 2.949037 23 O 3.087042 2.503223 2.936539 3.542020 4.524404 11 12 13 14 15 11 C 0.000000 12 H 1.101399 0.000000 13 C 2.521299 3.507301 0.000000 14 H 3.289372 4.166987 1.124274 0.000000 15 H 3.261258 4.209819 1.125321 1.807679 0.000000 16 C 1.489389 2.201482 1.522899 2.180549 2.169248 17 H 2.151395 2.486703 2.181136 2.293192 2.900668 18 H 2.112784 2.575595 2.169710 2.911131 2.258837 19 C 2.871068 3.041603 3.455272 3.256838 4.542249 20 C 3.822168 4.537825 2.938513 2.369460 3.947117 21 O 3.788088 4.213758 3.375081 2.748298 4.410087 22 O 3.355079 3.143932 4.254343 4.059816 5.251841 23 O 4.867262 5.655318 3.432436 2.622964 4.231477 16 17 18 19 20 16 C 0.000000 17 H 1.124173 0.000000 18 H 1.125664 1.806017 0.000000 19 C 2.953559 2.418172 3.985546 0.000000 20 C 3.515769 3.362416 4.596414 2.279250 0.000000 21 O 3.416907 2.837986 4.462728 1.410091 1.407441 22 O 3.409965 2.609782 4.245253 1.220001 3.402379 23 O 4.336208 4.186246 5.325131 3.405256 1.219799 21 22 23 21 O 0.000000 22 O 2.231393 0.000000 23 O 2.232433 4.430373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.303924 -0.784204 -0.638820 2 6 0 2.368042 0.624811 -0.654358 3 1 0 2.926017 -1.375224 -1.324630 4 1 0 3.042964 1.143403 -1.348933 5 6 0 1.316812 -1.384743 0.142295 6 1 0 1.122072 -2.466361 0.057331 7 6 0 -0.337737 -0.724947 -1.104323 8 1 0 -0.042994 -1.377765 -1.927664 9 6 0 -0.285789 0.688002 -1.126478 10 1 0 0.053635 1.288389 -1.971995 11 6 0 1.445508 1.328507 0.116765 12 1 0 1.362487 2.422410 0.018966 13 6 0 0.916870 -0.756515 1.432125 14 1 0 -0.121752 -1.084487 1.710856 15 1 0 1.610214 -1.155369 2.223667 16 6 0 0.997490 0.764202 1.420267 17 1 0 0.004779 1.205211 1.709749 18 1 0 1.740825 1.099521 2.196239 19 6 0 -1.396345 1.172655 -0.260872 20 6 0 -1.481648 -1.104780 -0.229404 21 8 0 -2.123951 0.064372 0.219394 22 8 0 -1.775811 2.266378 0.124069 23 8 0 -1.947864 -2.160457 0.165689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229799 0.8723498 0.6698027 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7262577965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.010439 0.016590 -0.018945 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.486442695698E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 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 0.004023218 -0.010630379 0.001939717 2 6 0.003937095 0.011055126 0.002588236 3 1 0.001034592 -0.000093783 -0.000912255 4 1 0.001242858 0.000412918 -0.001220959 5 6 -0.004751233 -0.000090366 -0.002503458 6 1 0.000305902 0.000098125 -0.000273296 7 6 0.000565490 -0.009521372 -0.000967400 8 1 -0.003532316 0.001376599 0.001396022 9 6 0.003370408 0.007308573 -0.000362088 10 1 -0.003872860 -0.002005581 0.002424113 11 6 -0.005123276 0.002714094 -0.001640908 12 1 0.002571074 0.000257641 -0.001857829 13 6 0.001147571 -0.001513360 -0.001050184 14 1 -0.000812040 -0.000115506 0.001558823 15 1 0.000436590 0.000334120 0.000627179 16 6 0.001719328 0.001222660 -0.001476594 17 1 -0.000424692 0.000064994 0.000699736 18 1 0.000356423 -0.000272868 0.000581089 19 6 -0.003020461 0.000279227 0.000544248 20 6 -0.001371294 -0.000801477 -0.000825757 21 8 -0.000699934 -0.000511632 0.002414434 22 8 0.001581190 -0.001286108 -0.001242196 23 8 0.001316367 0.001718355 -0.000440671 ------------------------------------------------------------------- Cartesian Forces: Max 0.011055126 RMS 0.002954239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011280968 RMS 0.001513764 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06919 0.00137 0.00225 0.00505 0.00669 Eigenvalues --- 0.00892 0.01077 0.01304 0.01604 0.02000 Eigenvalues --- 0.02167 0.02229 0.02582 0.02786 0.02902 Eigenvalues --- 0.02991 0.03292 0.03607 0.03664 0.03753 Eigenvalues --- 0.03845 0.03948 0.04075 0.04245 0.04720 Eigenvalues --- 0.04928 0.06184 0.06636 0.07076 0.07219 Eigenvalues --- 0.07914 0.09445 0.10026 0.10078 0.10725 Eigenvalues --- 0.13248 0.14857 0.15982 0.16883 0.19706 Eigenvalues --- 0.27694 0.28564 0.29091 0.29605 0.29670 Eigenvalues --- 0.32211 0.32232 0.32324 0.32856 0.33214 Eigenvalues --- 0.33556 0.33878 0.36268 0.36755 0.37271 Eigenvalues --- 0.38167 0.38675 0.41245 0.44740 0.56759 Eigenvalues --- 0.69895 1.18797 1.19572 Eigenvectors required to have negative eigenvalues: R7 R13 D16 D10 D40 1 -0.60807 -0.60018 0.11960 -0.11869 -0.11347 D41 R10 D7 D13 D46 1 0.11228 0.10787 -0.10144 0.10013 0.09982 RFO step: Lambda0=7.232371406D-06 Lambda=-5.59041259D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.07639958 RMS(Int)= 0.00227133 Iteration 2 RMS(Cart)= 0.00316498 RMS(Int)= 0.00054569 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00054568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66557 -0.01128 0.00000 -0.01300 -0.01300 2.65257 R2 2.07581 -0.00011 0.00000 0.00136 0.00136 2.07717 R3 2.63559 -0.00449 0.00000 -0.00791 -0.00710 2.62849 R4 2.07603 -0.00017 0.00000 0.00106 0.00106 2.07709 R5 2.63269 -0.00406 0.00000 -0.00777 -0.00859 2.62410 R6 2.08302 0.00015 0.00000 -0.00067 -0.00067 2.08235 R7 4.10854 -0.00175 0.00000 0.05924 0.05911 4.16766 R8 2.81454 0.00106 0.00000 0.00350 0.00327 2.81781 R9 2.06226 0.00086 0.00000 0.00354 0.00354 2.06579 R10 2.67222 -0.00658 0.00000 -0.03157 -0.03151 2.64070 R11 2.81454 0.00008 0.00000 -0.00087 -0.00069 2.81385 R12 2.06194 0.00034 0.00000 0.00355 0.00355 2.06549 R13 4.20577 -0.00494 0.00000 -0.20771 -0.20780 3.99798 R14 2.81404 -0.00089 0.00000 0.00020 0.00026 2.81430 R15 2.08134 0.00027 0.00000 0.00202 0.00202 2.08336 R16 2.81454 0.00019 0.00000 0.00106 0.00158 2.81612 R17 2.12457 -0.00039 0.00000 -0.00165 -0.00165 2.12293 R18 2.12655 0.00027 0.00000 0.00257 0.00257 2.12912 R19 2.87786 -0.00149 0.00000 -0.00246 -0.00209 2.87577 R20 2.12438 -0.00023 0.00000 -0.00113 -0.00113 2.12325 R21 2.12720 0.00027 0.00000 0.00131 0.00131 2.12850 R22 2.66469 -0.00016 0.00000 -0.00226 -0.00262 2.66206 R23 2.30547 0.00132 0.00000 0.00096 0.00096 2.30643 R24 2.65968 0.00044 0.00000 0.00741 0.00712 2.66680 R25 2.30509 0.00181 0.00000 0.00138 0.00138 2.30646 A1 2.09998 -0.00059 0.00000 -0.00563 -0.00633 2.09365 A2 2.05834 0.00125 0.00000 0.00572 0.00639 2.06473 A3 2.11626 -0.00072 0.00000 -0.00504 -0.00570 2.11056 A4 2.10183 -0.00101 0.00000 -0.00316 -0.00295 2.09888 A5 2.05823 0.00166 0.00000 0.00179 0.00087 2.05910 A6 2.11570 -0.00072 0.00000 -0.00268 -0.00253 2.11317 A7 2.09946 0.00023 0.00000 -0.00037 -0.00085 2.09862 A8 1.65772 -0.00321 0.00000 -0.10155 -0.10057 1.55715 A9 2.08685 0.00059 0.00000 0.00495 0.00486 2.09171 A10 1.69022 0.00042 0.00000 0.03229 0.03165 1.72187 A11 2.01884 -0.00037 0.00000 0.01354 0.01300 2.03184 A12 1.73574 0.00183 0.00000 0.02880 0.02735 1.76310 A13 1.61633 -0.00161 0.00000 -0.07502 -0.07484 1.54149 A14 1.85903 0.00044 0.00000 0.00579 0.00507 1.86410 A15 1.74190 0.00040 0.00000 0.02766 0.02851 1.77041 A16 2.18460 0.00010 0.00000 0.02587 0.02558 2.21018 A17 2.09217 0.00002 0.00000 0.00103 0.00073 2.09291 A18 1.86737 0.00040 0.00000 0.00055 -0.00019 1.86717 A19 2.18141 0.00012 0.00000 0.02033 0.01937 2.20078 A20 1.88324 -0.00040 0.00000 0.01403 0.01348 1.89673 A21 1.86366 0.00139 0.00000 0.01137 0.01122 1.87488 A22 1.60333 -0.00153 0.00000 -0.08335 -0.08232 1.52100 A23 2.09826 -0.00047 0.00000 -0.00484 -0.00515 2.09311 A24 1.73328 0.00010 0.00000 0.02896 0.02807 1.76135 A25 1.63139 -0.00246 0.00000 -0.04958 -0.05070 1.58069 A26 2.09721 0.00059 0.00000 -0.00789 -0.00995 2.08726 A27 2.08546 0.00032 0.00000 0.00786 0.00840 2.09385 A28 1.74934 -0.00166 0.00000 -0.05178 -0.05271 1.69663 A29 1.71717 0.00256 0.00000 0.07410 0.07480 1.79197 A30 2.01678 -0.00018 0.00000 0.01249 0.01348 2.03025 A31 1.91742 0.00135 0.00000 0.01752 0.01754 1.93496 A32 1.86941 0.00053 0.00000 -0.00341 -0.00303 1.86638 A33 1.98257 -0.00170 0.00000 0.00111 0.00047 1.98304 A34 1.86650 -0.00088 0.00000 -0.01808 -0.01815 1.84835 A35 1.91999 0.00017 0.00000 -0.00261 -0.00238 1.91761 A36 1.90370 0.00058 0.00000 0.00403 0.00408 1.90778 A37 1.98349 -0.00122 0.00000 -0.00200 -0.00180 1.98169 A38 1.92023 0.00080 0.00000 0.01049 0.01060 1.93083 A39 1.86691 0.00043 0.00000 0.00071 0.00047 1.86739 A40 1.92089 0.00035 0.00000 0.00027 0.00012 1.92101 A41 1.90398 0.00022 0.00000 0.00137 0.00138 1.90535 A42 1.86373 -0.00055 0.00000 -0.01163 -0.01160 1.85213 A43 1.90392 -0.00019 0.00000 -0.00439 -0.00498 1.89894 A44 2.35625 -0.00004 0.00000 -0.00232 -0.00230 2.35395 A45 2.02267 0.00024 0.00000 0.00757 0.00759 2.03026 A46 1.90284 -0.00015 0.00000 -0.00003 -0.00026 1.90258 A47 2.35256 0.00004 0.00000 0.00170 0.00179 2.35435 A48 2.02775 0.00012 0.00000 -0.00159 -0.00150 2.02625 A49 1.88474 -0.00142 0.00000 -0.00247 -0.00357 1.88116 D1 -0.00430 -0.00002 0.00000 -0.00490 -0.00497 -0.00928 D2 3.00822 -0.00059 0.00000 -0.04013 -0.04021 2.96801 D3 -3.00708 0.00054 0.00000 0.03523 0.03506 -2.97202 D4 0.00544 -0.00003 0.00000 0.00000 -0.00017 0.00527 D5 2.96549 -0.00079 0.00000 -0.03195 -0.03162 2.93386 D6 1.20414 0.00063 0.00000 -0.00771 -0.00811 1.19603 D7 -0.60793 0.00029 0.00000 0.01890 0.01900 -0.58893 D8 -0.03593 -0.00024 0.00000 0.00862 0.00885 -0.02707 D9 -1.79728 0.00118 0.00000 0.03286 0.03237 -1.76491 D10 2.67384 0.00084 0.00000 0.05947 0.05947 2.73331 D11 -1.16881 -0.00189 0.00000 -0.07315 -0.07325 -1.24207 D12 -2.98304 0.00146 0.00000 0.01974 0.01966 -2.96338 D13 0.60556 -0.00031 0.00000 -0.01484 -0.01490 0.59066 D14 1.84263 -0.00248 0.00000 -0.10871 -0.10882 1.73381 D15 0.02840 0.00086 0.00000 -0.01582 -0.01591 0.01250 D16 -2.66618 -0.00091 0.00000 -0.05040 -0.05047 -2.71664 D17 1.20059 -0.00020 0.00000 -0.02160 -0.02170 1.17889 D18 -1.03247 0.00024 0.00000 -0.02040 -0.02150 -1.05397 D19 -2.97213 -0.00048 0.00000 -0.03337 -0.03419 -3.00632 D20 -0.91751 0.00011 0.00000 -0.00722 -0.00660 -0.92410 D21 3.13262 0.00055 0.00000 -0.00602 -0.00639 3.12623 D22 1.19296 -0.00017 0.00000 -0.01898 -0.01908 1.17387 D23 -2.96888 -0.00001 0.00000 -0.03574 -0.03593 -3.00481 D24 1.08125 0.00042 0.00000 -0.03454 -0.03573 1.04552 D25 -0.85842 -0.00030 0.00000 -0.04751 -0.04842 -0.90683 D26 2.73288 -0.00111 0.00000 -0.01040 -0.01049 2.72239 D27 -1.52906 -0.00117 0.00000 -0.02459 -0.02464 -1.55369 D28 0.57407 -0.00113 0.00000 -0.02120 -0.02133 0.55274 D29 -0.82128 0.00006 0.00000 0.03496 0.03502 -0.78627 D30 1.19996 0.00000 0.00000 0.02076 0.02087 1.22083 D31 -2.98009 0.00004 0.00000 0.02415 0.02417 -2.95592 D32 0.96520 0.00140 0.00000 0.09082 0.09057 1.05576 D33 2.98644 0.00135 0.00000 0.07663 0.07642 3.06286 D34 -1.19361 0.00139 0.00000 0.08002 0.07972 -1.11389 D35 1.84352 -0.00214 0.00000 -0.08580 -0.08701 1.75651 D36 0.00163 0.00016 0.00000 0.00289 0.00168 0.00331 D37 -1.84771 -0.00038 0.00000 -0.04023 -0.04087 -1.88858 D38 0.00246 -0.00041 0.00000 -0.00430 -0.00428 -0.00181 D39 -1.83942 0.00189 0.00000 0.08439 0.08441 -1.75502 D40 2.59442 0.00135 0.00000 0.04127 0.04186 2.63628 D41 -2.58892 -0.00136 0.00000 -0.05232 -0.05302 -2.64194 D42 1.85237 0.00094 0.00000 0.03637 0.03567 1.88804 D43 0.00303 0.00040 0.00000 -0.00675 -0.00688 -0.00385 D44 1.96879 0.00015 0.00000 -0.01949 -0.01987 1.94892 D45 -1.16281 0.00026 0.00000 -0.02990 -0.03023 -1.19304 D46 -2.59048 -0.00151 0.00000 -0.09114 -0.09099 -2.68147 D47 0.56110 -0.00140 0.00000 -0.10155 -0.10135 0.45975 D48 0.03568 -0.00060 0.00000 -0.03680 -0.03678 -0.00111 D49 -3.09593 -0.00049 0.00000 -0.04721 -0.04714 3.14012 D50 1.02837 -0.00064 0.00000 0.02625 0.02471 1.05308 D51 -3.13431 -0.00095 0.00000 -0.00364 -0.00253 -3.13684 D52 -1.07461 -0.00086 0.00000 0.01681 0.01677 -1.05785 D53 -1.20275 0.00001 0.00000 0.03617 0.03427 -1.16848 D54 0.91775 -0.00030 0.00000 0.00629 0.00703 0.92478 D55 2.97745 -0.00021 0.00000 0.02674 0.02632 3.00377 D56 2.96785 0.00079 0.00000 0.05475 0.05350 3.02134 D57 -1.19483 0.00048 0.00000 0.02486 0.02625 -1.16858 D58 0.86486 0.00058 0.00000 0.04532 0.04555 0.91041 D59 -0.04075 -0.00009 0.00000 0.04809 0.04836 0.00761 D60 3.07065 0.00029 0.00000 0.08702 0.08721 -3.12532 D61 2.58266 0.00175 0.00000 0.10022 0.09994 2.68260 D62 -0.58912 0.00213 0.00000 0.13915 0.13879 -0.45034 D63 -1.99569 -0.00011 0.00000 0.01812 0.01847 -1.97722 D64 1.11571 0.00027 0.00000 0.05705 0.05733 1.17303 D65 -0.59029 0.00130 0.00000 0.01369 0.01366 -0.57663 D66 -2.75311 0.00111 0.00000 0.00669 0.00659 -2.74652 D67 1.51204 0.00112 0.00000 0.01467 0.01461 1.52664 D68 1.13481 0.00000 0.00000 0.00150 0.00119 1.13600 D69 -1.02801 -0.00018 0.00000 -0.00549 -0.00588 -1.03389 D70 -3.04605 -0.00018 0.00000 0.00248 0.00214 -3.04391 D71 2.97845 -0.00057 0.00000 -0.01435 -0.01404 2.96441 D72 0.81563 -0.00076 0.00000 -0.02134 -0.02111 0.79452 D73 -1.20242 -0.00075 0.00000 -0.01337 -0.01309 -1.21551 D74 0.01153 0.00000 0.00000 0.00341 0.00306 0.01459 D75 2.17399 0.00043 0.00000 0.01596 0.01579 2.18978 D76 -2.06977 0.00009 0.00000 0.00285 0.00265 -2.06712 D77 -2.14588 -0.00066 0.00000 -0.01838 -0.01853 -2.16441 D78 0.01658 -0.00023 0.00000 -0.00583 -0.00580 0.01078 D79 2.05600 -0.00057 0.00000 -0.01894 -0.01893 2.03707 D80 2.09521 -0.00002 0.00000 0.00262 0.00236 2.09757 D81 -2.02551 0.00041 0.00000 0.01516 0.01509 -2.01042 D82 0.01391 0.00006 0.00000 0.00205 0.00195 0.01587 D83 0.06322 -0.00037 0.00000 -0.07170 -0.07145 -0.00823 D84 -3.05465 -0.00067 0.00000 -0.10215 -0.10203 3.12651 D85 -0.06124 0.00061 0.00000 0.06712 0.06711 0.00587 D86 3.07245 0.00053 0.00000 0.07537 0.07530 -3.13543 Item Value Threshold Converged? Maximum Force 0.011281 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.330828 0.001800 NO RMS Displacement 0.076729 0.001200 NO Predicted change in Energy=-3.553461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563687 0.877614 0.083452 2 6 0 -0.496560 -0.523801 0.040503 3 1 0 -1.172190 1.420821 -0.653347 4 1 0 -1.057472 -1.082022 -0.722314 5 6 0 0.313691 1.554368 0.924238 6 1 0 0.428049 2.647359 0.843288 7 6 0 1.984628 0.948224 -0.381318 8 1 0 1.569655 1.595163 -1.158679 9 6 0 2.008674 -0.448966 -0.384341 10 1 0 1.611837 -1.098120 -1.169067 11 6 0 0.440392 -1.156126 0.847058 12 1 0 0.634916 -2.233110 0.714027 13 6 0 0.725194 0.938354 2.218313 14 1 0 1.712114 1.350703 2.561815 15 1 0 -0.029614 1.260951 2.990072 16 6 0 0.785496 -0.581712 2.178120 17 1 0 1.798103 -0.936294 2.511771 18 1 0 0.047685 -1.000827 2.918833 19 6 0 3.199157 -0.876165 0.401889 20 6 0 3.159550 1.401672 0.413130 21 8 0 3.866932 0.270856 0.873972 22 8 0 3.693933 -1.951456 0.699528 23 8 0 3.616096 2.487528 0.732770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403678 0.000000 3 H 1.099191 2.172431 0.000000 4 H 2.175604 1.099146 2.506419 0.000000 5 C 1.390939 2.399225 2.171279 3.397319 0.000000 6 H 2.166308 3.399356 2.510992 4.308847 1.101935 7 C 2.591314 2.915662 3.203568 3.673220 2.205429 8 H 2.570781 3.193319 2.793468 3.776178 2.432622 9 C 2.931840 2.542103 3.699508 3.149005 2.932353 10 H 3.194563 2.497648 3.789701 2.706484 3.619779 11 C 2.393192 1.388613 3.390028 2.170718 2.714551 12 H 3.392768 2.157687 4.299599 2.500452 3.806884 13 C 2.494501 2.893689 3.475524 3.988371 1.491120 14 H 3.397847 3.840445 4.319883 4.937029 2.163036 15 H 2.980037 3.478985 3.821720 4.508639 2.114622 16 C 2.887483 2.493277 3.982446 3.472659 2.521440 17 H 3.842531 3.397469 4.939291 4.316810 3.305622 18 H 3.455677 2.967919 4.484745 3.806037 3.252413 19 C 4.163669 3.730025 5.049588 4.407391 3.808708 20 C 3.774364 4.148908 4.461133 5.024066 2.895420 21 O 4.541306 4.512894 5.389607 5.350528 3.778286 22 O 5.148836 4.475796 6.073028 5.035216 4.875175 23 O 4.525928 5.144053 5.097732 6.058151 3.437052 6 7 8 9 10 6 H 0.000000 7 C 2.609533 0.000000 8 H 2.533427 1.093171 0.000000 9 C 3.686825 1.397400 2.229529 0.000000 10 H 4.413563 2.224195 2.693633 1.093012 0.000000 11 C 3.803507 2.884763 3.587172 2.115638 2.332469 12 H 4.886561 3.625243 4.363076 2.505352 2.405956 13 C 2.213523 2.888659 3.542398 3.216487 4.050643 14 H 2.506686 2.982999 3.731237 3.465053 4.463885 15 H 2.596202 3.939701 4.458867 4.297103 5.055494 16 C 3.512327 3.213929 4.060531 2.842532 3.486141 17 H 4.183713 3.457768 4.464601 2.944367 3.689099 18 H 4.214478 4.294362 5.067707 3.880848 4.378010 19 C 4.504342 2.327420 3.346358 1.489264 2.244271 20 C 3.032799 1.489028 2.244056 2.320633 3.338821 21 O 4.180266 2.361704 3.341098 2.356824 3.336698 22 O 5.642319 3.535264 4.532549 2.504466 2.924885 23 O 3.193964 2.504463 2.926058 3.529128 4.526688 11 12 13 14 15 11 C 0.000000 12 H 1.102466 0.000000 13 C 2.519583 3.511297 0.000000 14 H 3.292697 4.173533 1.123404 0.000000 15 H 3.264303 4.222610 1.126683 1.795849 0.000000 16 C 1.490226 2.212093 1.521793 2.177170 2.172344 17 H 2.159392 2.503321 2.179807 2.289159 2.897793 18 H 2.114377 2.593170 2.170292 2.903011 2.264219 19 C 2.808440 2.917886 3.565442 3.440279 4.657351 20 C 3.758250 4.435758 3.065850 2.591238 4.102584 21 O 3.711896 4.091619 3.481857 2.942469 4.543263 22 O 3.352587 3.071989 4.412610 4.277847 5.425030 23 O 4.834705 5.583207 3.600568 2.874530 4.459944 16 17 18 19 20 16 C 0.000000 17 H 1.123577 0.000000 18 H 1.126356 1.798284 0.000000 19 C 3.011222 2.533411 4.035136 0.000000 20 C 3.561619 3.424020 4.662000 2.278209 0.000000 21 O 3.452958 2.901663 4.515006 1.408702 1.411209 22 O 3.538564 2.812286 4.373115 1.220510 3.407501 23 O 4.418321 4.265266 5.448031 3.405547 1.220527 21 22 23 21 O 0.000000 22 O 2.235851 0.000000 23 O 2.235283 4.439791 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.268079 -0.685633 -0.726937 2 6 0 2.224666 0.717173 -0.750669 3 1 0 2.831410 -1.230466 -1.497675 4 1 0 2.759399 1.274675 -1.532574 5 6 0 1.418757 -1.356984 0.146361 6 1 0 1.280761 -2.446699 0.058392 7 6 0 -0.300053 -0.705319 -1.072222 8 1 0 0.066199 -1.349930 -1.875565 9 6 0 -0.298648 0.692009 -1.058147 10 1 0 0.072855 1.343602 -1.853186 11 6 0 1.338193 1.356074 0.106196 12 1 0 1.157394 2.437890 -0.005233 13 6 0 1.079578 -0.749694 1.465298 14 1 0 0.102428 -1.148655 1.850063 15 1 0 1.863632 -1.095075 2.196999 16 6 0 1.045280 0.771582 1.445353 17 1 0 0.056045 1.139949 1.830249 18 1 0 1.824475 1.168422 2.155318 19 6 0 -1.443036 1.130578 -0.212014 20 6 0 -1.444624 -1.147570 -0.228673 21 8 0 -2.108869 -0.010124 0.277790 22 8 0 -1.903592 2.210743 0.120813 23 8 0 -1.905508 -2.228997 0.099640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125555 0.8707268 0.6716087 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6347001621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.006161 -0.012435 -0.020080 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.482938434824E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 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 -0.002138614 -0.005131703 -0.000566424 2 6 -0.009947201 0.009507960 0.000216228 3 1 -0.000173278 0.000258192 0.000089526 4 1 -0.000037282 0.000066117 -0.000155590 5 6 -0.000671339 -0.001891840 0.001130305 6 1 0.000974934 -0.000315074 0.000468758 7 6 0.004681028 0.013397070 0.000347649 8 1 -0.000051716 -0.000231288 0.000425118 9 6 0.003765274 -0.012321534 -0.004023442 10 1 0.002915054 -0.000326853 -0.003651102 11 6 -0.000124316 -0.004655071 0.005362586 12 1 0.000528477 -0.001068468 0.001912265 13 6 0.000571768 0.001341945 -0.001659344 14 1 0.000794406 0.000482098 -0.002194486 15 1 -0.000170534 -0.000361603 -0.000044065 16 6 -0.000003699 -0.000248957 -0.000226733 17 1 0.000585474 0.000046057 -0.001579511 18 1 -0.000046311 0.000129481 0.000190297 19 6 0.001249670 0.000348965 0.001803125 20 6 -0.001482229 0.000917684 0.002057094 21 8 -0.000537897 0.000133321 0.000266193 22 8 -0.000523776 0.000659185 -0.000022677 23 8 -0.000157893 -0.000735683 -0.000145771 ------------------------------------------------------------------- Cartesian Forces: Max 0.013397070 RMS 0.003222066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009524068 RMS 0.001896446 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06910 0.00114 0.00159 0.00282 0.00647 Eigenvalues --- 0.00893 0.01076 0.01467 0.01761 0.02096 Eigenvalues --- 0.02167 0.02244 0.02745 0.02822 0.02978 Eigenvalues --- 0.03224 0.03512 0.03632 0.03685 0.03781 Eigenvalues --- 0.03802 0.03992 0.04053 0.04464 0.04680 Eigenvalues --- 0.06034 0.06435 0.06647 0.07135 0.07227 Eigenvalues --- 0.07944 0.09488 0.09955 0.10032 0.10701 Eigenvalues --- 0.13196 0.14838 0.15994 0.16848 0.19865 Eigenvalues --- 0.27682 0.28986 0.29326 0.29631 0.29675 Eigenvalues --- 0.32208 0.32232 0.32323 0.32857 0.33224 Eigenvalues --- 0.33780 0.34060 0.36277 0.36760 0.37327 Eigenvalues --- 0.38187 0.38714 0.41252 0.44799 0.56865 Eigenvalues --- 0.69715 1.18798 1.19576 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D40 1 -0.61312 -0.57988 -0.12418 0.12345 -0.11838 D41 R10 D61 D46 D7 1 0.11807 0.11218 -0.10627 0.10625 -0.10374 RFO step: Lambda0=6.317158993D-05 Lambda=-4.99386213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05915355 RMS(Int)= 0.00164806 Iteration 2 RMS(Cart)= 0.00203532 RMS(Int)= 0.00033861 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00033860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65257 -0.00254 0.00000 -0.01183 -0.01199 2.64058 R2 2.07717 0.00016 0.00000 0.00027 0.00027 2.07744 R3 2.62849 0.00327 0.00000 0.00423 0.00428 2.63278 R4 2.07709 0.00009 0.00000 -0.00067 -0.00067 2.07642 R5 2.62410 0.00952 0.00000 0.02239 0.02219 2.64629 R6 2.08235 -0.00025 0.00000 0.00041 0.00041 2.08277 R7 4.16766 0.00066 0.00000 -0.05619 -0.05614 4.11152 R8 2.81781 -0.00361 0.00000 -0.00216 -0.00218 2.81563 R9 2.06579 -0.00042 0.00000 -0.00233 -0.00233 2.06347 R10 2.64070 0.00911 0.00000 0.03889 0.03917 2.67987 R11 2.81385 -0.00085 0.00000 -0.00598 -0.00609 2.80777 R12 2.06549 0.00176 0.00000 0.00217 0.00217 2.06766 R13 3.99798 0.00755 0.00000 0.04425 0.04432 4.04229 R14 2.81430 0.00044 0.00000 -0.00022 -0.00006 2.81424 R15 2.08336 0.00091 0.00000 0.00128 0.00128 2.08464 R16 2.81612 -0.00205 0.00000 -0.00020 -0.00021 2.81591 R17 2.12293 0.00020 0.00000 0.00064 0.00064 2.12356 R18 2.12912 -0.00002 0.00000 -0.00027 -0.00027 2.12885 R19 2.87577 -0.00081 0.00000 -0.00085 -0.00088 2.87489 R20 2.12325 0.00004 0.00000 0.00048 0.00048 2.12373 R21 2.12850 0.00011 0.00000 -0.00025 -0.00025 2.12825 R22 2.66206 0.00148 0.00000 0.00000 0.00001 2.66207 R23 2.30643 -0.00080 0.00000 0.00007 0.00007 2.30650 R24 2.66680 0.00143 0.00000 -0.00268 -0.00283 2.66397 R25 2.30646 -0.00075 0.00000 0.00021 0.00021 2.30667 A1 2.09365 0.00002 0.00000 0.00900 0.00918 2.10283 A2 2.06473 0.00042 0.00000 -0.00252 -0.00290 2.06183 A3 2.11056 -0.00036 0.00000 -0.00470 -0.00456 2.10600 A4 2.09888 0.00009 0.00000 0.00541 0.00562 2.10450 A5 2.05910 -0.00054 0.00000 0.00045 -0.00024 2.05885 A6 2.11317 0.00036 0.00000 -0.00887 -0.00859 2.10458 A7 2.09862 0.00064 0.00000 0.01147 0.01113 2.10975 A8 1.55715 0.00560 0.00000 0.06843 0.06840 1.62555 A9 2.09171 -0.00043 0.00000 -0.00280 -0.00205 2.08966 A10 1.72187 -0.00132 0.00000 -0.01120 -0.01193 1.70994 A11 2.03184 -0.00035 0.00000 -0.01445 -0.01499 2.01685 A12 1.76310 -0.00393 0.00000 -0.04100 -0.04154 1.72156 A13 1.54149 0.00055 0.00000 0.01240 0.01261 1.55410 A14 1.86410 0.00026 0.00000 0.01671 0.01651 1.88061 A15 1.77041 -0.00140 0.00000 -0.03463 -0.03433 1.73608 A16 2.21018 -0.00059 0.00000 -0.01381 -0.01380 2.19639 A17 2.09291 0.00102 0.00000 0.01507 0.01526 2.10816 A18 1.86717 -0.00017 0.00000 0.00010 -0.00007 1.86711 A19 2.20078 -0.00042 0.00000 -0.00852 -0.00816 2.19262 A20 1.89673 -0.00242 0.00000 -0.02687 -0.02730 1.86943 A21 1.87488 -0.00091 0.00000 -0.01272 -0.01332 1.86156 A22 1.52100 0.00324 0.00000 0.05685 0.05700 1.57801 A23 2.09311 0.00109 0.00000 0.01241 0.01243 2.10554 A24 1.76135 -0.00042 0.00000 -0.01538 -0.01586 1.74549 A25 1.58069 0.00461 0.00000 0.06876 0.06834 1.64903 A26 2.08726 0.00223 0.00000 0.02518 0.02438 2.11164 A27 2.09385 -0.00198 0.00000 -0.00917 -0.00811 2.08574 A28 1.69663 0.00031 0.00000 0.00435 0.00280 1.69942 A29 1.79197 -0.00432 0.00000 -0.05993 -0.06010 1.73187 A30 2.03025 -0.00045 0.00000 -0.02045 -0.02082 2.00944 A31 1.93496 -0.00210 0.00000 -0.01330 -0.01310 1.92186 A32 1.86638 0.00001 0.00000 0.00906 0.00922 1.87560 A33 1.98304 0.00177 0.00000 -0.00014 -0.00068 1.98236 A34 1.84835 0.00086 0.00000 0.00462 0.00458 1.85293 A35 1.91761 0.00081 0.00000 0.00754 0.00758 1.92519 A36 1.90778 -0.00144 0.00000 -0.00746 -0.00719 1.90058 A37 1.98169 0.00066 0.00000 -0.00065 -0.00117 1.98052 A38 1.93083 -0.00140 0.00000 -0.00849 -0.00833 1.92250 A39 1.86739 0.00045 0.00000 0.00563 0.00579 1.87318 A40 1.92101 0.00078 0.00000 0.00195 0.00203 1.92304 A41 1.90535 -0.00101 0.00000 -0.00181 -0.00160 1.90375 A42 1.85213 0.00049 0.00000 0.00386 0.00380 1.85592 A43 1.89894 -0.00073 0.00000 0.00654 0.00611 1.90505 A44 2.35395 0.00027 0.00000 -0.00371 -0.00354 2.35041 A45 2.03026 0.00046 0.00000 -0.00294 -0.00278 2.02748 A46 1.90258 -0.00058 0.00000 0.00212 0.00133 1.90391 A47 2.35435 0.00046 0.00000 -0.00075 -0.00036 2.35399 A48 2.02625 0.00012 0.00000 -0.00137 -0.00098 2.02527 A49 1.88116 0.00239 0.00000 0.00338 0.00232 1.88348 D1 -0.00928 0.00032 0.00000 0.01243 0.01259 0.00332 D2 2.96801 -0.00032 0.00000 -0.00883 -0.00877 2.95924 D3 -2.97202 -0.00012 0.00000 0.00187 0.00204 -2.96998 D4 0.00527 -0.00075 0.00000 -0.01939 -0.01932 -0.01406 D5 2.93386 0.00113 0.00000 0.01451 0.01475 2.94862 D6 1.19603 -0.00069 0.00000 -0.01376 -0.01408 1.18195 D7 -0.58893 0.00064 0.00000 -0.00594 -0.00588 -0.59481 D8 -0.02707 0.00065 0.00000 0.00238 0.00271 -0.02436 D9 -1.76491 -0.00118 0.00000 -0.02589 -0.02612 -1.79103 D10 2.73331 0.00015 0.00000 -0.01807 -0.01792 2.71539 D11 -1.24207 0.00262 0.00000 0.05213 0.05264 -1.18943 D12 -2.96338 -0.00061 0.00000 0.00509 0.00469 -2.95869 D13 0.59066 0.00002 0.00000 0.02197 0.02196 0.61262 D14 1.73381 0.00195 0.00000 0.03211 0.03268 1.76649 D15 0.01250 -0.00128 0.00000 -0.01493 -0.01527 -0.00277 D16 -2.71664 -0.00065 0.00000 0.00195 0.00200 -2.71464 D17 1.17889 0.00092 0.00000 0.01028 0.01067 1.18955 D18 -1.05397 0.00130 0.00000 0.01718 0.01718 -1.03679 D19 -3.00632 0.00196 0.00000 0.02549 0.02594 -2.98039 D20 -0.92410 -0.00058 0.00000 -0.01207 -0.01185 -0.93596 D21 3.12623 -0.00020 0.00000 -0.00516 -0.00534 3.12088 D22 1.17387 0.00046 0.00000 0.00314 0.00341 1.17729 D23 -3.00481 0.00131 0.00000 0.01828 0.01793 -2.98688 D24 1.04552 0.00169 0.00000 0.02518 0.02444 1.06996 D25 -0.90683 0.00236 0.00000 0.03349 0.03319 -0.87364 D26 2.72239 0.00112 0.00000 0.02685 0.02670 2.74910 D27 -1.55369 0.00107 0.00000 0.03060 0.03051 -1.52318 D28 0.55274 0.00035 0.00000 0.02742 0.02744 0.58018 D29 -0.78627 0.00085 0.00000 0.01256 0.01253 -0.77374 D30 1.22083 0.00080 0.00000 0.01632 0.01633 1.23716 D31 -2.95592 0.00009 0.00000 0.01313 0.01326 -2.94266 D32 1.05576 -0.00305 0.00000 -0.02879 -0.02853 1.02723 D33 3.06286 -0.00310 0.00000 -0.02503 -0.02473 3.03813 D34 -1.11389 -0.00382 0.00000 -0.02821 -0.02780 -1.14169 D35 1.75651 0.00167 0.00000 0.05213 0.05194 1.80845 D36 0.00331 -0.00049 0.00000 0.00239 0.00237 0.00568 D37 -1.88858 0.00148 0.00000 0.03777 0.03765 -1.85093 D38 -0.00181 0.00099 0.00000 0.02830 0.02827 0.02646 D39 -1.75502 -0.00116 0.00000 -0.02145 -0.02130 -1.77631 D40 2.63628 0.00080 0.00000 0.01393 0.01398 2.65026 D41 -2.64194 0.00013 0.00000 0.02020 0.02009 -2.62185 D42 1.88804 -0.00203 0.00000 -0.02955 -0.02948 1.85856 D43 -0.00385 -0.00006 0.00000 0.00583 0.00580 0.00195 D44 1.94892 -0.00019 0.00000 -0.04526 -0.04512 1.90380 D45 -1.19304 -0.00020 0.00000 -0.05096 -0.05093 -1.24397 D46 -2.68147 -0.00012 0.00000 -0.04741 -0.04734 -2.72882 D47 0.45975 -0.00013 0.00000 -0.05311 -0.05315 0.40660 D48 -0.00111 0.00015 0.00000 -0.04948 -0.04932 -0.05043 D49 3.14012 0.00015 0.00000 -0.05518 -0.05513 3.08499 D50 1.05308 -0.00192 0.00000 -0.02897 -0.02983 1.02325 D51 -3.13684 0.00107 0.00000 0.00730 0.00734 -3.12950 D52 -1.05785 -0.00047 0.00000 -0.02914 -0.02862 -1.08647 D53 -1.16848 -0.00225 0.00000 -0.03658 -0.03731 -1.20579 D54 0.92478 0.00074 0.00000 -0.00031 -0.00014 0.92465 D55 3.00377 -0.00080 0.00000 -0.03675 -0.03610 2.96768 D56 3.02134 -0.00396 0.00000 -0.05944 -0.06017 2.96117 D57 -1.16858 -0.00098 0.00000 -0.02317 -0.02300 -1.19158 D58 0.91041 -0.00252 0.00000 -0.05960 -0.05896 0.85145 D59 0.00761 -0.00005 0.00000 0.03967 0.03957 0.04718 D60 -3.12532 -0.00079 0.00000 0.05639 0.05634 -3.06898 D61 2.68260 -0.00070 0.00000 0.01980 0.01962 2.70221 D62 -0.45034 -0.00143 0.00000 0.03653 0.03638 -0.41395 D63 -1.97722 0.00311 0.00000 0.08036 0.08033 -1.89689 D64 1.17303 0.00238 0.00000 0.09709 0.09710 1.27013 D65 -0.57663 0.00023 0.00000 0.00054 0.00053 -0.57610 D66 -2.74652 -0.00021 0.00000 0.00510 0.00520 -2.74132 D67 1.52664 -0.00032 0.00000 0.00174 0.00178 1.52843 D68 1.13600 0.00248 0.00000 0.04305 0.04265 1.17865 D69 -1.03389 0.00204 0.00000 0.04761 0.04732 -0.98657 D70 -3.04391 0.00193 0.00000 0.04425 0.04390 -3.00001 D71 2.96441 0.00021 0.00000 0.00652 0.00661 2.97102 D72 0.79452 -0.00023 0.00000 0.01108 0.01129 0.80580 D73 -1.21551 -0.00034 0.00000 0.00772 0.00787 -1.20764 D74 0.01459 0.00011 0.00000 -0.01992 -0.01994 -0.00535 D75 2.18978 -0.00063 0.00000 -0.03010 -0.03020 2.15958 D76 -2.06712 -0.00018 0.00000 -0.02538 -0.02540 -2.09252 D77 -2.16441 0.00093 0.00000 -0.00817 -0.00806 -2.17247 D78 0.01078 0.00018 0.00000 -0.01834 -0.01832 -0.00754 D79 2.03707 0.00064 0.00000 -0.01362 -0.01352 2.02355 D80 2.09757 0.00025 0.00000 -0.01372 -0.01370 2.08387 D81 -2.01042 -0.00049 0.00000 -0.02390 -0.02397 -2.03439 D82 0.01587 -0.00004 0.00000 -0.01918 -0.01917 -0.00330 D83 -0.00823 0.00013 0.00000 -0.07044 -0.07062 -0.07886 D84 3.12651 0.00071 0.00000 -0.08368 -0.08392 3.04259 D85 0.00587 -0.00017 0.00000 0.07419 0.07417 0.08004 D86 -3.13543 -0.00017 0.00000 0.07869 0.07875 -3.05668 Item Value Threshold Converged? Maximum Force 0.009524 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.285953 0.001800 NO RMS Displacement 0.059186 0.001200 NO Predicted change in Energy=-2.802144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611008 0.880630 0.087958 2 6 0 -0.572316 -0.515891 0.060126 3 1 0 -1.247303 1.435041 -0.616520 4 1 0 -1.174402 -1.077381 -0.667586 5 6 0 0.319908 1.547943 0.881124 6 1 0 0.452120 2.639230 0.801422 7 6 0 1.994914 0.948763 -0.371516 8 1 0 1.605428 1.588054 -1.166464 9 6 0 2.035286 -0.468663 -0.390507 10 1 0 1.701861 -1.104785 -1.215953 11 6 0 0.412290 -1.160757 0.818870 12 1 0 0.600907 -2.241543 0.703777 13 6 0 0.770184 0.937878 2.163727 14 1 0 1.768886 1.357993 2.461876 15 1 0 0.044037 1.257596 2.963468 16 6 0 0.826132 -0.582004 2.128153 17 1 0 1.856463 -0.938548 2.400716 18 1 0 0.130530 -0.994395 2.912022 19 6 0 3.185848 -0.874489 0.463498 20 6 0 3.118117 1.403295 0.488390 21 8 0 3.772927 0.276243 1.025292 22 8 0 3.712252 -1.939193 0.744633 23 8 0 3.573519 2.489997 0.807205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397335 0.000000 3 H 1.099332 2.172463 0.000000 4 H 2.173032 1.098792 2.513998 0.000000 5 C 1.393206 2.393640 2.170676 3.394671 0.000000 6 H 2.175304 3.399085 2.519657 4.314714 1.102152 7 C 2.646996 2.987004 3.287623 3.773258 2.175722 8 H 2.643220 3.267059 2.909283 3.883410 2.418013 9 C 3.008720 2.646674 3.801390 3.278628 2.937051 10 H 3.315332 2.673397 3.937970 2.928199 3.653012 11 C 2.397631 1.400354 3.398935 2.175797 2.710990 12 H 3.405281 2.183716 4.321613 2.527377 3.804026 13 C 2.493950 2.888060 3.470908 3.982338 1.489966 14 H 3.395182 3.842015 4.310436 4.938373 2.152765 15 H 2.973171 3.457534 3.809903 4.485673 2.120510 16 C 2.892589 2.497352 3.987586 3.473283 2.519528 17 H 3.840140 3.399407 4.936700 4.315078 3.294359 18 H 3.470005 2.975948 4.500132 3.810948 3.259431 19 C 4.199713 3.796722 5.114020 4.509135 3.775739 20 C 3.786806 4.181624 4.503191 5.090752 2.829335 21 O 4.523579 4.521079 5.407501 5.401314 3.682573 22 O 5.203191 4.566383 6.151047 5.159115 4.866903 23 O 4.540666 5.175078 5.136171 6.119146 3.388055 6 7 8 9 10 6 H 0.000000 7 C 2.571706 0.000000 8 H 2.511506 1.091940 0.000000 9 C 3.685934 1.418128 2.239860 0.000000 10 H 4.432754 2.239646 2.695020 1.094158 0.000000 11 C 3.800236 2.893405 3.594591 2.139089 2.409695 12 H 4.884016 3.643839 4.378661 2.529427 2.487907 13 C 2.202643 2.815588 3.494357 3.178514 4.057429 14 H 2.476398 2.871702 3.639299 3.397607 4.426759 15 H 2.598054 3.876005 4.427581 4.265465 5.079053 16 C 3.503777 3.155574 4.021313 2.796167 3.496176 17 H 4.162981 3.356543 4.378528 2.836141 3.623787 18 H 4.214414 4.246576 5.047614 3.848530 4.418307 19 C 4.464715 2.332343 3.349421 1.489232 2.252955 20 C 2.955175 1.485808 2.249646 2.334355 3.346795 21 O 4.081860 2.358958 3.350028 2.361942 3.349586 22 O 5.620822 3.540526 4.531276 2.502641 2.929471 23 O 3.124970 2.501356 2.929548 3.543212 4.529760 11 12 13 14 15 11 C 0.000000 12 H 1.103142 0.000000 13 C 2.518134 3.502688 0.000000 14 H 3.299080 4.172739 1.123742 0.000000 15 H 3.253204 4.202413 1.126541 1.799105 0.000000 16 C 1.490115 2.198555 1.521328 2.182601 2.166460 17 H 2.153428 2.480689 2.181087 2.299024 2.902520 18 H 2.118572 2.579336 2.168590 2.901823 2.254238 19 C 2.810848 2.934023 3.465672 3.314404 4.546054 20 C 3.742336 4.434815 2.921670 2.391050 3.949329 21 O 3.660801 4.062552 3.278759 2.692608 4.315576 22 O 3.391345 3.126268 4.352830 4.194881 5.347755 23 O 4.829235 5.588791 3.479643 2.697419 4.315730 16 17 18 19 20 16 C 0.000000 17 H 1.123831 0.000000 18 H 1.126223 1.800943 0.000000 19 C 2.902565 2.350358 3.917220 0.000000 20 C 3.447235 3.276124 4.533055 2.278927 0.000000 21 O 3.261363 2.653365 4.294337 1.408708 1.409711 22 O 3.476460 2.681018 4.291730 1.220545 3.404538 23 O 4.327844 4.152407 5.331549 3.404143 1.220637 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233390 4.431803 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.337816 -0.669718 -0.640993 2 6 0 2.314928 0.727428 -0.643450 3 1 0 2.967158 -1.218416 -1.356108 4 1 0 2.922688 1.295182 -1.361520 5 6 0 1.400106 -1.340738 0.140963 6 1 0 1.255464 -2.428833 0.041628 7 6 0 -0.269120 -0.700011 -1.098764 8 1 0 0.112386 -1.329136 -1.905603 9 6 0 -0.293443 0.717893 -1.092001 10 1 0 0.046432 1.365076 -1.906140 11 6 0 1.338372 1.369517 0.127946 12 1 0 1.161912 2.454279 0.032681 13 6 0 0.957918 -0.748994 1.434913 14 1 0 -0.045215 -1.163124 1.726491 15 1 0 1.681108 -1.091368 2.227925 16 6 0 0.919166 0.771819 1.426971 17 1 0 -0.106814 1.134993 1.707087 18 1 0 1.620097 1.162020 2.217425 19 6 0 -1.438569 1.121146 -0.229513 20 6 0 -1.396634 -1.157336 -0.246009 21 8 0 -2.038149 -0.032876 0.311963 22 8 0 -1.952622 2.186460 0.071463 23 8 0 -1.864037 -2.244422 0.053544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257616 0.8824996 0.6752134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9570429218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.002145 0.015419 -0.004594 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499909208855E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 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 -0.001589342 -0.005275079 -0.001928788 2 6 0.003506015 0.002003078 0.000324621 3 1 -0.000442237 -0.000145686 0.000049655 4 1 -0.000703439 -0.000065733 0.000326085 5 6 0.005743771 -0.000316158 0.001125431 6 1 -0.000409494 0.000014115 -0.000611601 7 6 -0.002717661 -0.003100265 0.000608638 8 1 0.000903443 -0.000117545 -0.000735728 9 6 -0.003620428 0.004206962 0.001372318 10 1 0.001050357 0.000684171 0.000353752 11 6 0.001299830 0.001353080 -0.001770125 12 1 -0.001350158 0.000326614 -0.000902784 13 6 -0.001289870 0.000561285 0.001255754 14 1 0.000185946 -0.000367627 0.000342364 15 1 -0.000029636 0.000305275 -0.000174335 16 6 -0.001472906 0.000043441 0.000964408 17 1 -0.000324093 0.000144757 0.001012942 18 1 0.000129895 0.000001160 0.000165934 19 6 0.000511962 -0.000362502 -0.002054417 20 6 -0.000684896 0.000314432 0.000191534 21 8 0.002150576 -0.000208864 -0.001441126 22 8 -0.000612978 -0.000194806 0.001022894 23 8 -0.000234654 0.000195896 0.000502575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743771 RMS 0.001573168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004542500 RMS 0.000828099 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06959 0.00135 0.00227 0.00416 0.00802 Eigenvalues --- 0.00895 0.01083 0.01462 0.01752 0.02089 Eigenvalues --- 0.02166 0.02262 0.02764 0.02832 0.02993 Eigenvalues --- 0.03239 0.03545 0.03627 0.03690 0.03775 Eigenvalues --- 0.03874 0.04014 0.04081 0.04476 0.04700 Eigenvalues --- 0.06000 0.06613 0.06958 0.07218 0.07582 Eigenvalues --- 0.07996 0.09650 0.09977 0.10094 0.10726 Eigenvalues --- 0.13214 0.14849 0.16018 0.16869 0.19948 Eigenvalues --- 0.27709 0.28976 0.29318 0.29653 0.30094 Eigenvalues --- 0.32212 0.32232 0.32325 0.32877 0.33225 Eigenvalues --- 0.33789 0.34265 0.36301 0.36760 0.37334 Eigenvalues --- 0.38238 0.38729 0.41213 0.44817 0.56864 Eigenvalues --- 0.70185 1.18794 1.19576 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D41 1 -0.61802 -0.57371 -0.12634 0.12368 0.11949 D40 R10 D13 D7 D28 1 -0.11370 0.11238 0.10384 -0.10348 0.10168 RFO step: Lambda0=5.861957458D-05 Lambda=-1.17351556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03385877 RMS(Int)= 0.00047433 Iteration 2 RMS(Cart)= 0.00053635 RMS(Int)= 0.00015838 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 -0.00454 0.00000 -0.00294 -0.00275 2.63783 R2 2.07744 0.00015 0.00000 -0.00007 -0.00007 2.07737 R3 2.63278 0.00241 0.00000 0.00759 0.00746 2.64023 R4 2.07642 0.00020 0.00000 0.00123 0.00123 2.07764 R5 2.64629 -0.00308 0.00000 -0.01137 -0.01106 2.63523 R6 2.08277 0.00001 0.00000 0.00129 0.00129 2.08406 R7 4.11152 -0.00176 0.00000 -0.07582 -0.07580 4.03572 R8 2.81563 0.00033 0.00000 -0.00190 -0.00164 2.81398 R9 2.06347 0.00014 0.00000 0.00197 0.00197 2.06544 R10 2.67987 -0.00320 0.00000 -0.01398 -0.01425 2.66562 R11 2.80777 0.00028 0.00000 0.00624 0.00621 2.81398 R12 2.06766 -0.00098 0.00000 -0.00279 -0.00279 2.06487 R13 4.04229 -0.00050 0.00000 0.13131 0.13112 4.17342 R14 2.81424 -0.00003 0.00000 -0.00372 -0.00369 2.81055 R15 2.08464 -0.00046 0.00000 -0.00239 -0.00239 2.08224 R16 2.81591 0.00173 0.00000 -0.00015 -0.00034 2.81557 R17 2.12356 0.00012 0.00000 -0.00030 -0.00030 2.12327 R18 2.12885 -0.00002 0.00000 -0.00029 -0.00029 2.12856 R19 2.87489 -0.00015 0.00000 0.00125 0.00134 2.87623 R20 2.12373 -0.00010 0.00000 -0.00027 -0.00027 2.12346 R21 2.12825 0.00003 0.00000 0.00056 0.00056 2.12881 R22 2.66207 -0.00005 0.00000 0.00457 0.00459 2.66666 R23 2.30650 0.00014 0.00000 -0.00001 -0.00001 2.30649 R24 2.66397 0.00017 0.00000 -0.00159 -0.00161 2.66236 R25 2.30667 0.00022 0.00000 -0.00009 -0.00009 2.30658 A1 2.10283 -0.00021 0.00000 0.00154 0.00161 2.10444 A2 2.06183 -0.00018 0.00000 -0.00314 -0.00328 2.05855 A3 2.10600 0.00039 0.00000 0.00292 0.00295 2.10896 A4 2.10450 -0.00059 0.00000 -0.00271 -0.00291 2.10159 A5 2.05885 0.00085 0.00000 0.00158 0.00185 2.06070 A6 2.10458 -0.00019 0.00000 0.00378 0.00361 2.10819 A7 2.10975 -0.00002 0.00000 -0.01616 -0.01613 2.09362 A8 1.62555 -0.00182 0.00000 -0.00886 -0.00924 1.61632 A9 2.08966 -0.00025 0.00000 0.00112 0.00088 2.09054 A10 1.70994 -0.00036 0.00000 -0.01397 -0.01443 1.69551 A11 2.01685 0.00008 0.00000 0.00610 0.00598 2.02284 A12 1.72156 0.00277 0.00000 0.04643 0.04679 1.76835 A13 1.55410 0.00019 0.00000 -0.00482 -0.00463 1.54947 A14 1.88061 -0.00017 0.00000 0.00851 0.00841 1.88903 A15 1.73608 0.00019 0.00000 0.00558 0.00544 1.74151 A16 2.19639 -0.00011 0.00000 0.00360 0.00349 2.19987 A17 2.10816 -0.00040 0.00000 -0.00826 -0.00822 2.09994 A18 1.86711 0.00037 0.00000 0.00006 0.00009 1.86720 A19 2.19262 0.00006 0.00000 0.00668 0.00679 2.19941 A20 1.86943 0.00031 0.00000 -0.01065 -0.01100 1.85843 A21 1.86156 0.00032 0.00000 0.00572 0.00559 1.86715 A22 1.57801 -0.00035 0.00000 -0.00752 -0.00754 1.57047 A23 2.10554 -0.00069 0.00000 -0.00843 -0.00841 2.09713 A24 1.74549 0.00064 0.00000 0.01103 0.01144 1.75693 A25 1.64903 -0.00168 0.00000 -0.04683 -0.04659 1.60244 A26 2.11164 -0.00104 0.00000 -0.01434 -0.01455 2.09709 A27 2.08574 0.00040 0.00000 0.00565 0.00548 2.09123 A28 1.69942 0.00032 0.00000 0.01249 0.01197 1.71140 A29 1.73187 0.00203 0.00000 0.01087 0.01060 1.74247 A30 2.00944 0.00039 0.00000 0.01884 0.01881 2.02825 A31 1.92186 0.00073 0.00000 0.00837 0.00828 1.93014 A32 1.87560 -0.00004 0.00000 -0.00466 -0.00477 1.87083 A33 1.98236 -0.00091 0.00000 -0.00468 -0.00434 1.97802 A34 1.85293 -0.00016 0.00000 0.00032 0.00038 1.85331 A35 1.92519 -0.00023 0.00000 -0.00389 -0.00395 1.92124 A36 1.90058 0.00067 0.00000 0.00484 0.00469 1.90527 A37 1.98052 -0.00063 0.00000 0.00120 0.00105 1.98158 A38 1.92250 0.00094 0.00000 0.00651 0.00654 1.92903 A39 1.87318 0.00004 0.00000 -0.00201 -0.00195 1.87123 A40 1.92304 -0.00055 0.00000 -0.00496 -0.00489 1.91815 A41 1.90375 0.00060 0.00000 0.00300 0.00300 1.90675 A42 1.85592 -0.00037 0.00000 -0.00401 -0.00402 1.85190 A43 1.90505 0.00022 0.00000 -0.00141 -0.00161 1.90344 A44 2.35041 -0.00001 0.00000 0.00436 0.00443 2.35484 A45 2.02748 -0.00021 0.00000 -0.00270 -0.00263 2.02485 A46 1.90391 0.00001 0.00000 -0.00059 -0.00087 1.90304 A47 2.35399 0.00002 0.00000 -0.00212 -0.00199 2.35200 A48 2.02527 -0.00004 0.00000 0.00268 0.00281 2.02809 A49 1.88348 -0.00087 0.00000 -0.00006 -0.00041 1.88307 D1 0.00332 -0.00013 0.00000 0.00413 0.00419 0.00750 D2 2.95924 0.00026 0.00000 0.02051 0.02064 2.97988 D3 -2.96998 -0.00012 0.00000 -0.00492 -0.00489 -2.97487 D4 -0.01406 0.00027 0.00000 0.01147 0.01156 -0.00250 D5 2.94862 -0.00057 0.00000 0.01462 0.01461 2.96322 D6 1.18195 0.00099 0.00000 0.03941 0.03967 1.22163 D7 -0.59481 -0.00111 0.00000 -0.00961 -0.00955 -0.60436 D8 -0.02436 -0.00050 0.00000 0.00570 0.00564 -0.01872 D9 -1.79103 0.00106 0.00000 0.03048 0.03071 -1.76032 D10 2.71539 -0.00104 0.00000 -0.01853 -0.01851 2.69688 D11 -1.18943 -0.00075 0.00000 0.00300 0.00319 -1.18624 D12 -2.95869 0.00014 0.00000 0.02052 0.02012 -2.93857 D13 0.61262 0.00071 0.00000 -0.01118 -0.01123 0.60139 D14 1.76649 -0.00040 0.00000 0.01867 0.01898 1.78547 D15 -0.00277 0.00048 0.00000 0.03619 0.03591 0.03314 D16 -2.71464 0.00106 0.00000 0.00449 0.00456 -2.71009 D17 1.18955 -0.00006 0.00000 -0.00786 -0.00768 1.18187 D18 -1.03679 0.00002 0.00000 -0.01176 -0.01151 -1.04829 D19 -2.98039 -0.00041 0.00000 -0.01670 -0.01648 -2.99686 D20 -0.93596 0.00038 0.00000 0.01251 0.01247 -0.92349 D21 3.12088 0.00046 0.00000 0.00862 0.00865 3.12953 D22 1.17729 0.00003 0.00000 0.00368 0.00368 1.18096 D23 -2.98688 -0.00027 0.00000 -0.00142 -0.00128 -2.98817 D24 1.06996 -0.00019 0.00000 -0.00532 -0.00511 1.06485 D25 -0.87364 -0.00062 0.00000 -0.01026 -0.01008 -0.88371 D26 2.74910 -0.00014 0.00000 0.00282 0.00289 2.75199 D27 -1.52318 0.00003 0.00000 0.00498 0.00499 -1.51819 D28 0.58018 0.00028 0.00000 0.00491 0.00491 0.58509 D29 -0.77374 -0.00067 0.00000 -0.02508 -0.02520 -0.79894 D30 1.23716 -0.00050 0.00000 -0.02293 -0.02310 1.21406 D31 -2.94266 -0.00025 0.00000 -0.02299 -0.02318 -2.96584 D32 1.02723 0.00041 0.00000 -0.01492 -0.01484 1.01239 D33 3.03813 0.00057 0.00000 -0.01277 -0.01274 3.02539 D34 -1.14169 0.00082 0.00000 -0.01283 -0.01283 -1.15451 D35 1.80845 0.00011 0.00000 -0.01509 -0.01500 1.79346 D36 0.00568 0.00030 0.00000 0.00023 0.00064 0.00632 D37 -1.85093 -0.00068 0.00000 -0.01019 -0.00998 -1.86091 D38 0.02646 0.00004 0.00000 -0.01732 -0.01738 0.00908 D39 -1.77631 0.00023 0.00000 -0.00200 -0.00174 -1.77805 D40 2.65026 -0.00075 0.00000 -0.01241 -0.01236 2.63790 D41 -2.62185 0.00042 0.00000 -0.00528 -0.00533 -2.62718 D42 1.85856 0.00060 0.00000 0.01004 0.01031 1.86887 D43 0.00195 -0.00038 0.00000 -0.00037 -0.00031 0.00164 D44 1.90380 0.00067 0.00000 0.03651 0.03642 1.94021 D45 -1.24397 0.00013 0.00000 0.03052 0.03044 -1.21353 D46 -2.72882 0.00093 0.00000 0.03244 0.03246 -2.69636 D47 0.40660 0.00039 0.00000 0.02645 0.02648 0.43308 D48 -0.05043 0.00066 0.00000 0.02501 0.02504 -0.02539 D49 3.08499 0.00012 0.00000 0.01902 0.01907 3.10405 D50 1.02325 0.00068 0.00000 0.01262 0.01283 1.03609 D51 -3.12950 -0.00067 0.00000 -0.00933 -0.00921 -3.13870 D52 -1.08647 0.00028 0.00000 0.01581 0.01609 -1.07037 D53 -1.20579 0.00068 0.00000 0.01105 0.01108 -1.19471 D54 0.92465 -0.00067 0.00000 -0.01091 -0.01096 0.91368 D55 2.96768 0.00028 0.00000 0.01424 0.01434 2.98201 D56 2.96117 0.00138 0.00000 0.01997 0.02000 2.98117 D57 -1.19158 0.00003 0.00000 -0.00199 -0.00204 -1.19362 D58 0.85145 0.00098 0.00000 0.02316 0.02326 0.87471 D59 0.04718 -0.00002 0.00000 -0.02453 -0.02460 0.02258 D60 -3.06898 -0.00011 0.00000 -0.03740 -0.03748 -3.10646 D61 2.70221 -0.00052 0.00000 -0.01480 -0.01483 2.68738 D62 -0.41395 -0.00061 0.00000 -0.02767 -0.02770 -0.44166 D63 -1.89689 -0.00071 0.00000 -0.01900 -0.01888 -1.91577 D64 1.27013 -0.00080 0.00000 -0.03187 -0.03175 1.23838 D65 -0.57610 -0.00076 0.00000 0.00686 0.00696 -0.56914 D66 -2.74132 -0.00031 0.00000 0.00748 0.00755 -2.73376 D67 1.52843 -0.00038 0.00000 0.00997 0.01002 1.53845 D68 1.17865 -0.00141 0.00000 -0.04031 -0.04019 1.13846 D69 -0.98657 -0.00095 0.00000 -0.03968 -0.03959 -1.02616 D70 -3.00001 -0.00102 0.00000 -0.03720 -0.03712 -3.03714 D71 2.97102 0.00012 0.00000 -0.01534 -0.01541 2.95562 D72 0.80580 0.00057 0.00000 -0.01472 -0.01481 0.79100 D73 -1.20764 0.00051 0.00000 -0.01223 -0.01234 -1.21998 D74 -0.00535 -0.00004 0.00000 -0.00528 -0.00523 -0.01058 D75 2.15958 0.00032 0.00000 0.00033 0.00037 2.15994 D76 -2.09252 -0.00010 0.00000 -0.00559 -0.00553 -2.09805 D77 -2.17247 -0.00014 0.00000 -0.00982 -0.00985 -2.18232 D78 -0.00754 0.00021 0.00000 -0.00421 -0.00426 -0.01180 D79 2.02355 -0.00020 0.00000 -0.01013 -0.01015 2.01340 D80 2.08387 -0.00021 0.00000 -0.01083 -0.01080 2.07307 D81 -2.03439 0.00015 0.00000 -0.00522 -0.00521 -2.03960 D82 -0.00330 -0.00027 0.00000 -0.01113 -0.01110 -0.01440 D83 -0.07886 0.00049 0.00000 0.04033 0.04038 -0.03848 D84 3.04259 0.00056 0.00000 0.05064 0.05064 3.09322 D85 0.08004 -0.00074 0.00000 -0.04055 -0.04056 0.03948 D86 -3.05668 -0.00031 0.00000 -0.03581 -0.03582 -3.09249 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.137048 0.001800 NO RMS Displacement 0.033891 0.001200 NO Predicted change in Energy=-5.944585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577148 0.868943 0.075430 2 6 0 -0.560560 -0.526796 0.064714 3 1 0 -1.197730 1.426306 -0.640582 4 1 0 -1.163566 -1.084971 -0.665761 5 6 0 0.354471 1.528655 0.880974 6 1 0 0.486313 2.619794 0.789992 7 6 0 1.987298 0.958396 -0.371832 8 1 0 1.582792 1.605837 -1.154015 9 6 0 2.044739 -0.450555 -0.407994 10 1 0 1.699824 -1.086879 -1.226580 11 6 0 0.385768 -1.177859 0.855419 12 1 0 0.560466 -2.258825 0.732454 13 6 0 0.761853 0.930534 2.182395 14 1 0 1.761675 1.329163 2.504724 15 1 0 0.020682 1.279243 2.955579 16 6 0 0.786993 -0.591194 2.164905 17 1 0 1.804408 -0.960446 2.466885 18 1 0 0.069500 -0.983406 2.939770 19 6 0 3.215567 -0.858742 0.413317 20 6 0 3.125480 1.418609 0.470872 21 8 0 3.824480 0.294306 0.952769 22 8 0 3.740959 -1.923561 0.695881 23 8 0 3.562315 2.508463 0.804393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395879 0.000000 3 H 1.099295 2.172104 0.000000 4 H 2.170491 1.099441 2.511636 0.000000 5 C 1.397152 2.393416 2.175991 3.395271 0.000000 6 H 2.169568 3.394555 2.511366 4.308898 1.102835 7 C 2.604693 2.981266 3.230413 3.766920 2.135613 8 H 2.592275 3.259967 2.833222 3.875736 2.378216 9 C 2.974738 2.648934 3.753707 3.280572 2.904431 10 H 3.271861 2.662794 3.880118 2.917795 3.618394 11 C 2.392695 1.394501 3.395168 2.173259 2.706816 12 H 3.392460 2.168526 4.307747 2.511021 3.795985 13 C 2.497202 2.890875 3.472025 3.985159 1.489096 14 H 3.403434 3.845908 4.319776 4.943385 2.157912 15 H 2.970018 3.457849 3.799807 4.483978 2.116036 16 C 2.891156 2.496166 3.984995 3.472919 2.515812 17 H 3.838949 3.398758 4.936170 4.317158 3.288322 18 H 3.471858 2.978492 4.497945 3.811906 3.260415 19 C 4.181358 3.806685 5.080290 4.515794 3.755561 20 C 3.764035 4.187656 4.463803 5.094681 2.803352 21 O 4.524849 4.548783 5.389136 5.422421 3.683712 22 O 5.179681 4.566442 6.115423 5.158650 4.839459 23 O 4.511603 5.172816 5.090879 6.116214 3.355019 6 7 8 9 10 6 H 0.000000 7 C 2.522505 0.000000 8 H 2.451436 1.092984 0.000000 9 C 3.645669 1.410585 2.235776 0.000000 10 H 4.390739 2.235259 2.696235 1.092683 0.000000 11 C 3.799547 2.938474 3.635885 2.208477 2.463684 12 H 4.879522 3.688605 4.420355 2.602601 2.551355 13 C 2.206424 2.833120 3.501658 3.203641 4.070731 14 H 2.496514 2.909115 3.673543 3.425120 4.445639 15 H 2.589142 3.878426 4.408584 4.289829 5.090040 16 C 3.505886 3.205775 4.058999 2.867318 3.546989 17 H 4.167429 3.431286 4.443630 2.929621 3.697108 18 H 4.216436 4.291300 5.074772 3.923395 4.475169 19 C 4.437446 2.329613 3.346138 1.487281 2.244723 20 C 2.917170 1.489096 2.248377 2.331133 3.345341 21 O 4.071578 2.360259 3.344221 2.360925 3.342363 22 O 5.589602 3.538505 4.531717 2.503088 2.926111 23 O 3.078049 2.503376 2.927218 3.539591 4.529923 11 12 13 14 15 11 C 0.000000 12 H 1.101874 0.000000 13 C 2.519450 3.509259 0.000000 14 H 3.301286 4.178217 1.123585 0.000000 15 H 3.252893 4.213262 1.126387 1.799116 0.000000 16 C 1.489937 2.210028 1.522036 2.180195 2.170468 17 H 2.157924 2.498286 2.177995 2.290320 2.904601 18 H 2.117158 2.596148 2.171667 2.898395 2.263231 19 C 2.881849 3.018550 3.514521 3.357785 4.608836 20 C 3.794147 4.491241 2.958760 2.450412 3.979066 21 O 3.741856 4.149796 3.361019 2.781125 4.410241 22 O 3.440761 3.198324 4.385277 4.215411 5.404133 23 O 4.866418 5.634120 3.497333 2.743024 4.322238 16 17 18 19 20 16 C 0.000000 17 H 1.123688 0.000000 18 H 1.126518 1.798348 0.000000 19 C 3.006263 2.493764 4.036861 0.000000 20 C 3.518178 3.374789 4.604796 2.279859 0.000000 21 O 3.388172 2.819156 4.436282 1.411136 1.408859 22 O 3.557970 2.795402 4.404378 1.220541 3.405811 23 O 4.377360 4.229355 5.380775 3.407528 1.220591 21 22 23 21 O 0.000000 22 O 2.234257 0.000000 23 O 2.234555 4.436950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.280196 -0.705550 -0.699932 2 6 0 2.311692 0.689862 -0.682355 3 1 0 2.863641 -1.268743 -1.442128 4 1 0 2.915854 1.242218 -1.416291 5 6 0 1.346011 -1.349710 0.115169 6 1 0 1.174308 -2.433584 0.005717 7 6 0 -0.295859 -0.698109 -1.085049 8 1 0 0.066986 -1.342557 -1.889813 9 6 0 -0.305337 0.712429 -1.091626 10 1 0 0.041543 1.353511 -1.905655 11 6 0 1.407838 1.356241 0.144459 12 1 0 1.267756 2.444865 0.047486 13 6 0 0.991118 -0.765252 1.437995 14 1 0 -0.013834 -1.136152 1.777036 15 1 0 1.738219 -1.155069 2.185410 16 6 0 1.018269 0.756481 1.451530 17 1 0 0.021835 1.153873 1.786006 18 1 0 1.767408 1.107767 2.216011 19 6 0 -1.441161 1.143150 -0.233495 20 6 0 -1.428619 -1.136654 -0.223689 21 8 0 -2.076433 0.000574 0.297781 22 8 0 -1.922394 2.219166 0.083244 23 8 0 -1.894749 -2.217671 0.098747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177923 0.8721015 0.6713722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8366935840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000409 -0.008248 0.009309 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499513029192E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 -0.001027776 0.000052331 0.002327459 2 6 0.001248056 -0.000570774 0.000028627 3 1 0.000260926 0.000011878 -0.000125868 4 1 0.000069874 -0.000073705 -0.000023038 5 6 -0.001709913 0.001649613 -0.000987046 6 1 -0.000019766 0.000242546 0.000665983 7 6 0.000176419 0.000023988 -0.000270070 8 1 0.001486299 -0.000214031 -0.001552969 9 6 -0.000309520 -0.000492132 0.001088731 10 1 -0.001147704 0.000013638 0.001238508 11 6 0.000747540 0.000888225 -0.001475766 12 1 0.000804051 0.000218924 0.000155111 13 6 -0.000606570 -0.000722283 0.000212330 14 1 0.000352094 0.000067265 -0.000784419 15 1 0.000025058 -0.000086979 0.000084537 16 6 0.000668344 -0.000652724 -0.000817880 17 1 0.000514726 -0.000242550 -0.001158573 18 1 -0.000084454 0.000167069 -0.000141390 19 6 -0.001113548 0.000126741 0.000924011 20 6 0.000555734 -0.000421249 0.000540064 21 8 0.000033027 -0.000037500 -0.000701011 22 8 -0.000489457 0.000281843 0.000440093 23 8 -0.000433440 -0.000230136 0.000332577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327459 RMS 0.000743764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769753 RMS 0.000666174 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06923 0.00081 0.00200 0.00550 0.00750 Eigenvalues --- 0.00897 0.01163 0.01458 0.01779 0.02071 Eigenvalues --- 0.02251 0.02455 0.02834 0.02988 0.03220 Eigenvalues --- 0.03365 0.03558 0.03636 0.03731 0.03799 Eigenvalues --- 0.03957 0.04067 0.04314 0.04480 0.05310 Eigenvalues --- 0.06451 0.06717 0.06996 0.07222 0.07838 Eigenvalues --- 0.08263 0.09878 0.09999 0.10363 0.10778 Eigenvalues --- 0.13241 0.14887 0.16051 0.16872 0.19972 Eigenvalues --- 0.27780 0.29019 0.29354 0.29667 0.30091 Eigenvalues --- 0.32226 0.32235 0.32325 0.32888 0.33267 Eigenvalues --- 0.33801 0.34255 0.36301 0.36776 0.37336 Eigenvalues --- 0.38239 0.38736 0.41242 0.44976 0.56886 Eigenvalues --- 0.70199 1.18797 1.19586 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D41 1 -0.63190 -0.55797 -0.12793 0.12331 0.12138 R10 D40 D13 D7 D28 1 0.11360 -0.11359 0.10461 -0.10405 0.10252 RFO step: Lambda0=2.511323844D-06 Lambda=-8.79188850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256856 RMS(Int)= 0.00018347 Iteration 2 RMS(Cart)= 0.00024533 RMS(Int)= 0.00004004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 0.00109 0.00000 0.00269 0.00264 2.64047 R2 2.07737 -0.00006 0.00000 0.00000 0.00000 2.07737 R3 2.64023 -0.00039 0.00000 -0.00344 -0.00348 2.63676 R4 2.07764 0.00001 0.00000 0.00003 0.00003 2.07767 R5 2.63523 -0.00058 0.00000 -0.00208 -0.00209 2.63313 R6 2.08406 0.00018 0.00000 -0.00045 -0.00045 2.08360 R7 4.03572 0.00154 0.00000 0.04744 0.04748 4.08320 R8 2.81398 -0.00014 0.00000 0.00241 0.00244 2.81642 R9 2.06544 0.00043 0.00000 0.00012 0.00012 2.06556 R10 2.66562 -0.00052 0.00000 -0.00214 -0.00211 2.66351 R11 2.81398 0.00012 0.00000 0.00025 0.00026 2.81425 R12 2.06487 -0.00057 0.00000 -0.00100 -0.00100 2.06388 R13 4.17342 -0.00377 0.00000 -0.05320 -0.05322 4.12020 R14 2.81055 -0.00065 0.00000 0.00031 0.00030 2.81085 R15 2.08224 -0.00010 0.00000 0.00002 0.00002 2.08226 R16 2.81557 -0.00199 0.00000 -0.00193 -0.00194 2.81363 R17 2.12327 0.00011 0.00000 0.00041 0.00041 2.12367 R18 2.12856 0.00001 0.00000 -0.00026 -0.00026 2.12830 R19 2.87623 -0.00010 0.00000 0.00036 0.00038 2.87661 R20 2.12346 0.00023 0.00000 0.00088 0.00088 2.12434 R21 2.12881 -0.00010 0.00000 -0.00080 -0.00080 2.12801 R22 2.66666 -0.00018 0.00000 -0.00194 -0.00194 2.66472 R23 2.30649 -0.00035 0.00000 -0.00006 -0.00006 2.30643 R24 2.66236 -0.00025 0.00000 0.00055 0.00055 2.66291 R25 2.30658 -0.00027 0.00000 -0.00017 -0.00017 2.30641 A1 2.10444 0.00007 0.00000 -0.00180 -0.00179 2.10265 A2 2.05855 -0.00009 0.00000 0.00199 0.00197 2.06051 A3 2.10896 -0.00006 0.00000 -0.00087 -0.00087 2.10809 A4 2.10159 0.00001 0.00000 -0.00087 -0.00088 2.10072 A5 2.06070 0.00015 0.00000 0.00110 0.00110 2.06180 A6 2.10819 -0.00014 0.00000 0.00024 0.00024 2.10842 A7 2.09362 0.00057 0.00000 0.00641 0.00634 2.09995 A8 1.61632 0.00118 0.00000 0.00800 0.00791 1.62423 A9 2.09054 -0.00052 0.00000 -0.00343 -0.00340 2.08713 A10 1.69551 0.00073 0.00000 0.00762 0.00758 1.70309 A11 2.02284 0.00003 0.00000 -0.00052 -0.00050 2.02234 A12 1.76835 -0.00211 0.00000 -0.02146 -0.02146 1.74688 A13 1.54947 0.00139 0.00000 0.02208 0.02208 1.57155 A14 1.88903 -0.00095 0.00000 -0.01619 -0.01619 1.87284 A15 1.74151 -0.00051 0.00000 -0.00336 -0.00342 1.73809 A16 2.19987 -0.00039 0.00000 -0.00335 -0.00324 2.19663 A17 2.09994 0.00026 0.00000 0.00200 0.00198 2.10192 A18 1.86720 0.00010 0.00000 -0.00082 -0.00094 1.86626 A19 2.19941 -0.00022 0.00000 0.00235 0.00242 2.20183 A20 1.85843 0.00145 0.00000 0.01912 0.01910 1.87753 A21 1.86715 0.00006 0.00000 0.00113 0.00118 1.86833 A22 1.57047 -0.00064 0.00000 -0.00895 -0.00901 1.56146 A23 2.09713 0.00053 0.00000 0.00096 0.00080 2.09793 A24 1.75693 -0.00155 0.00000 -0.01964 -0.01960 1.73732 A25 1.60244 0.00129 0.00000 0.01492 0.01496 1.61740 A26 2.09709 0.00036 0.00000 0.00393 0.00391 2.10101 A27 2.09123 0.00010 0.00000 0.00027 0.00032 2.09154 A28 1.71140 -0.00026 0.00000 -0.00659 -0.00661 1.70479 A29 1.74247 -0.00148 0.00000 -0.00940 -0.00950 1.73297 A30 2.02825 -0.00028 0.00000 -0.00381 -0.00384 2.02441 A31 1.93014 -0.00068 0.00000 -0.00346 -0.00347 1.92667 A32 1.87083 0.00023 0.00000 -0.00018 -0.00018 1.87065 A33 1.97802 0.00031 0.00000 0.00298 0.00297 1.98099 A34 1.85331 0.00024 0.00000 0.00198 0.00198 1.85529 A35 1.92124 0.00015 0.00000 -0.00149 -0.00148 1.91976 A36 1.90527 -0.00024 0.00000 0.00022 0.00022 1.90549 A37 1.98158 0.00036 0.00000 -0.00039 -0.00045 1.98112 A38 1.92903 -0.00094 0.00000 -0.00711 -0.00709 1.92195 A39 1.87123 0.00012 0.00000 0.00442 0.00443 1.87566 A40 1.91815 0.00052 0.00000 0.00200 0.00200 1.92015 A41 1.90675 -0.00044 0.00000 -0.00139 -0.00137 1.90538 A42 1.85190 0.00038 0.00000 0.00281 0.00281 1.85471 A43 1.90344 0.00006 0.00000 0.00001 -0.00007 1.90337 A44 2.35484 0.00002 0.00000 -0.00041 -0.00038 2.35446 A45 2.02485 -0.00008 0.00000 0.00048 0.00051 2.02535 A46 1.90304 -0.00029 0.00000 0.00065 0.00062 1.90366 A47 2.35200 0.00010 0.00000 0.00057 0.00058 2.35258 A48 2.02809 0.00019 0.00000 -0.00117 -0.00116 2.02693 A49 1.88307 0.00008 0.00000 -0.00003 -0.00011 1.88296 D1 0.00750 -0.00019 0.00000 -0.01001 -0.01000 -0.00250 D2 2.97988 -0.00011 0.00000 -0.00691 -0.00693 2.97295 D3 -2.97487 0.00035 0.00000 -0.00517 -0.00514 -2.98001 D4 -0.00250 0.00043 0.00000 -0.00207 -0.00206 -0.00456 D5 2.96322 0.00001 0.00000 -0.00224 -0.00226 2.96096 D6 1.22163 -0.00162 0.00000 -0.01677 -0.01682 1.20480 D7 -0.60436 0.00023 0.00000 0.00415 0.00414 -0.60022 D8 -0.01872 0.00054 0.00000 0.00271 0.00271 -0.01601 D9 -1.76032 -0.00110 0.00000 -0.01183 -0.01185 -1.77217 D10 2.69688 0.00075 0.00000 0.00910 0.00911 2.70599 D11 -1.18624 0.00041 0.00000 0.00071 0.00079 -1.18545 D12 -2.93857 -0.00010 0.00000 -0.00106 -0.00106 -2.93963 D13 0.60139 -0.00053 0.00000 -0.00132 -0.00132 0.60007 D14 1.78547 0.00050 0.00000 0.00371 0.00377 1.78924 D15 0.03314 -0.00001 0.00000 0.00193 0.00192 0.03506 D16 -2.71009 -0.00044 0.00000 0.00168 0.00166 -2.70843 D17 1.18187 0.00058 0.00000 0.01516 0.01513 1.19701 D18 -1.04829 0.00066 0.00000 0.01364 0.01366 -1.03464 D19 -2.99686 0.00106 0.00000 0.02108 0.02109 -2.97577 D20 -0.92349 -0.00030 0.00000 0.00630 0.00624 -0.91725 D21 3.12953 -0.00022 0.00000 0.00478 0.00476 3.13429 D22 1.18096 0.00018 0.00000 0.01222 0.01220 1.19316 D23 -2.98817 -0.00002 0.00000 0.00997 0.00993 -2.97824 D24 1.06485 0.00006 0.00000 0.00845 0.00845 1.07331 D25 -0.88371 0.00046 0.00000 0.01589 0.01589 -0.86783 D26 2.75199 -0.00029 0.00000 -0.00236 -0.00235 2.74964 D27 -1.51819 -0.00023 0.00000 -0.00191 -0.00190 -1.52009 D28 0.58509 -0.00019 0.00000 0.00007 0.00008 0.58516 D29 -0.79894 0.00006 0.00000 0.00546 0.00544 -0.79350 D30 1.21406 0.00011 0.00000 0.00591 0.00589 1.21996 D31 -2.96584 0.00016 0.00000 0.00789 0.00787 -2.95798 D32 1.01239 -0.00024 0.00000 0.00233 0.00233 1.01472 D33 3.02539 -0.00019 0.00000 0.00278 0.00278 3.02817 D34 -1.15451 -0.00014 0.00000 0.00476 0.00476 -1.14976 D35 1.79346 0.00013 0.00000 -0.00324 -0.00320 1.79025 D36 0.00632 -0.00010 0.00000 -0.00799 -0.00797 -0.00165 D37 -1.86091 0.00102 0.00000 0.00573 0.00573 -1.85518 D38 0.00908 -0.00076 0.00000 -0.01777 -0.01777 -0.00869 D39 -1.77805 -0.00099 0.00000 -0.02252 -0.02253 -1.80059 D40 2.63790 0.00014 0.00000 -0.00881 -0.00884 2.62906 D41 -2.62718 -0.00080 0.00000 -0.01417 -0.01413 -2.64131 D42 1.86887 -0.00103 0.00000 -0.01892 -0.01890 1.84998 D43 0.00164 0.00010 0.00000 -0.00520 -0.00520 -0.00356 D44 1.94021 -0.00116 0.00000 -0.00218 -0.00219 1.93803 D45 -1.21353 -0.00072 0.00000 0.00389 0.00389 -1.20964 D46 -2.69636 0.00023 0.00000 0.02226 0.02226 -2.67410 D47 0.43308 0.00067 0.00000 0.02833 0.02833 0.46141 D48 -0.02539 0.00005 0.00000 0.01711 0.01711 -0.00828 D49 3.10405 0.00049 0.00000 0.02318 0.02318 3.12723 D50 1.03609 -0.00048 0.00000 0.00044 0.00055 1.03664 D51 -3.13870 0.00009 0.00000 0.00638 0.00645 -3.13226 D52 -1.07037 -0.00066 0.00000 -0.00181 -0.00167 -1.07204 D53 -1.19471 -0.00033 0.00000 -0.00310 -0.00302 -1.19773 D54 0.91368 0.00023 0.00000 0.00283 0.00288 0.91656 D55 2.98201 -0.00051 0.00000 -0.00536 -0.00524 2.97677 D56 2.98117 -0.00056 0.00000 0.00007 -0.00003 2.98114 D57 -1.19362 0.00001 0.00000 0.00600 0.00586 -1.18776 D58 0.87471 -0.00074 0.00000 -0.00219 -0.00225 0.87246 D59 0.02258 -0.00021 0.00000 -0.00828 -0.00829 0.01429 D60 -3.10646 -0.00015 0.00000 -0.01680 -0.01682 -3.12328 D61 2.68738 0.00037 0.00000 0.00054 0.00056 2.68795 D62 -0.44166 0.00043 0.00000 -0.00798 -0.00796 -0.44962 D63 -1.91577 -0.00119 0.00000 -0.02169 -0.02168 -1.93745 D64 1.23838 -0.00113 0.00000 -0.03021 -0.03021 1.20817 D65 -0.56914 0.00036 0.00000 0.00557 0.00557 -0.56357 D66 -2.73376 0.00015 0.00000 0.00875 0.00875 -2.72501 D67 1.53845 0.00011 0.00000 0.00663 0.00663 1.54508 D68 1.13846 0.00102 0.00000 0.01759 0.01757 1.15602 D69 -1.02616 0.00080 0.00000 0.02077 0.02075 -1.00542 D70 -3.03714 0.00077 0.00000 0.01865 0.01863 -3.01851 D71 2.95562 -0.00019 0.00000 0.00365 0.00365 2.95926 D72 0.79100 -0.00040 0.00000 0.00683 0.00683 0.79782 D73 -1.21998 -0.00044 0.00000 0.00471 0.00471 -1.21527 D74 -0.01058 -0.00010 0.00000 -0.00485 -0.00486 -0.01543 D75 2.15994 -0.00067 0.00000 -0.01295 -0.01296 2.14698 D76 -2.09805 -0.00018 0.00000 -0.00923 -0.00923 -2.10727 D77 -2.18232 0.00045 0.00000 -0.00134 -0.00134 -2.18366 D78 -0.01180 -0.00012 0.00000 -0.00944 -0.00945 -0.02124 D79 2.01340 0.00038 0.00000 -0.00572 -0.00571 2.00768 D80 2.07307 0.00022 0.00000 -0.00302 -0.00302 2.07005 D81 -2.03960 -0.00036 0.00000 -0.01111 -0.01112 -2.05072 D82 -0.01440 0.00014 0.00000 -0.00739 -0.00739 -0.02179 D83 -0.03848 0.00024 0.00000 0.01903 0.01903 -0.01945 D84 3.09322 0.00019 0.00000 0.02574 0.02575 3.11897 D85 0.03948 -0.00019 0.00000 -0.02225 -0.02226 0.01722 D86 -3.09249 -0.00053 0.00000 -0.02707 -0.02707 -3.11957 Item Value Threshold Converged? Maximum Force 0.003770 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.103499 0.001800 NO RMS Displacement 0.022595 0.001200 NO Predicted change in Energy=-4.471670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594141 0.869046 0.081312 2 6 0 -0.562289 -0.527774 0.065090 3 1 0 -1.225277 1.420587 -0.629971 4 1 0 -1.170638 -1.089161 -0.658487 5 6 0 0.336129 1.537544 0.877932 6 1 0 0.459800 2.629794 0.791833 7 6 0 1.997772 0.962680 -0.377958 8 1 0 1.619359 1.607578 -1.175241 9 6 0 2.036149 -0.446030 -0.403725 10 1 0 1.687388 -1.085340 -1.217638 11 6 0 0.399546 -1.172066 0.840530 12 1 0 0.586013 -2.250703 0.714342 13 6 0 0.765564 0.934384 2.171392 14 1 0 1.764786 1.344302 2.481953 15 1 0 0.029211 1.268897 2.955174 16 6 0 0.812189 -0.586927 2.145976 17 1 0 1.841358 -0.945021 2.422196 18 1 0 0.115677 -0.991424 2.932960 19 6 0 3.189596 -0.866266 0.436180 20 6 0 3.126612 1.411550 0.483469 21 8 0 3.814181 0.280831 0.967652 22 8 0 3.686190 -1.937916 0.743757 23 8 0 3.561404 2.496450 0.834985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397277 0.000000 3 H 1.099298 2.172274 0.000000 4 H 2.171227 1.099457 2.510504 0.000000 5 C 1.395311 2.394453 2.173808 3.395660 0.000000 6 H 2.171604 3.397508 2.514596 4.311888 1.102595 7 C 2.633953 2.995273 3.265155 3.785178 2.160737 8 H 2.650271 3.295109 2.902454 3.914527 2.422210 9 C 2.980455 2.641657 3.764618 3.280549 2.909859 10 H 3.272961 2.649022 3.886984 2.912212 3.618955 11 C 2.393734 1.393394 3.394742 2.172419 2.710610 12 H 3.395044 2.169933 4.308865 2.513894 3.800002 13 C 2.494293 2.887491 3.470948 3.981435 1.490388 14 H 3.399041 3.842028 4.316291 4.939719 2.156684 15 H 2.967748 3.454054 3.801318 4.478685 2.116910 16 C 2.891445 2.494549 3.985882 3.471145 2.519513 17 H 3.834348 3.392280 4.931133 4.310858 3.288403 18 H 3.478086 2.983167 4.506709 3.816104 3.266101 19 C 4.177787 3.785357 5.085025 4.501068 3.757090 20 C 3.781539 4.188557 4.492078 5.101370 2.821041 21 O 4.534853 4.541140 5.408103 5.419375 3.699219 22 O 5.161308 4.527545 6.106487 5.125959 4.829051 23 O 4.526038 5.171414 5.120146 6.122033 3.365078 6 7 8 9 10 6 H 0.000000 7 C 2.552065 0.000000 8 H 2.501775 1.093046 0.000000 9 C 3.657175 1.409469 2.232993 0.000000 10 H 4.398541 2.235126 2.694111 1.092156 0.000000 11 C 3.802649 2.931924 3.643858 2.180314 2.429427 12 H 4.882743 3.675869 4.418672 2.570955 2.510706 13 C 2.207055 2.831664 3.518822 3.186088 4.051489 14 H 2.492385 2.894651 3.669540 3.406768 4.426751 15 H 2.591813 3.883139 4.438874 4.272117 5.069946 16 C 3.507873 3.190161 4.061755 2.831767 3.511166 17 H 4.164863 3.391851 4.416628 2.876242 3.645791 18 H 4.220908 4.280535 5.088535 3.888333 4.439207 19 C 4.449799 2.329873 3.343984 1.487440 2.244936 20 C 2.948065 1.489234 2.249790 2.329555 3.346579 21 O 4.098830 2.361128 3.342079 2.360169 3.341431 22 O 5.592484 3.538708 4.530438 2.503013 2.927314 23 O 3.104769 2.503723 2.933026 3.538220 4.533699 11 12 13 14 15 11 C 0.000000 12 H 1.101885 0.000000 13 C 2.518391 3.507136 0.000000 14 H 3.300039 4.175885 1.123800 0.000000 15 H 3.250718 4.209387 1.126246 1.800513 0.000000 16 C 1.488909 2.206554 1.522237 2.179442 2.170700 17 H 2.152217 2.489470 2.179999 2.291383 2.910219 18 H 2.119310 2.594082 2.170501 2.894579 2.262083 19 C 2.835735 2.961871 3.482704 3.331949 4.570808 20 C 3.773520 4.463187 2.941312 2.419303 3.965296 21 O 3.713059 4.110219 3.342182 2.761177 4.387769 22 O 3.376081 3.116055 4.338007 4.181636 5.342987 23 O 4.843077 5.603835 3.470268 2.695883 4.298660 16 17 18 19 20 16 C 0.000000 17 H 1.124152 0.000000 18 H 1.126095 1.800280 0.000000 19 C 2.941683 2.401709 3.962140 0.000000 20 C 3.480574 3.311188 4.565087 2.279178 0.000000 21 O 3.339672 2.740519 4.377214 1.410107 1.409152 22 O 3.471495 2.684475 4.293835 1.220509 3.405848 23 O 4.334063 4.161914 5.332898 3.406634 1.220499 21 22 23 21 O 0.000000 22 O 2.233685 0.000000 23 O 2.233935 4.437060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.302377 -0.706097 -0.665596 2 6 0 2.316065 0.691083 -0.656505 3 1 0 2.908282 -1.264828 -1.393026 4 1 0 2.935471 1.245472 -1.376086 5 6 0 1.358436 -1.358384 0.128376 6 1 0 1.198293 -2.444285 0.024018 7 6 0 -0.295502 -0.707009 -1.100031 8 1 0 0.053948 -1.349247 -1.912537 9 6 0 -0.288038 0.702440 -1.100204 10 1 0 0.073611 1.344784 -1.906063 11 6 0 1.383303 1.352087 0.140098 12 1 0 1.231004 2.438336 0.035131 13 6 0 0.961393 -0.765231 1.436727 14 1 0 -0.047671 -1.148024 1.750073 15 1 0 1.693906 -1.137732 2.206856 16 6 0 0.964300 0.757001 1.439004 17 1 0 -0.049910 1.143287 1.732059 18 1 0 1.681190 1.124234 2.225959 19 6 0 -1.419008 1.144601 -0.241205 20 6 0 -1.430093 -1.134542 -0.235313 21 8 0 -2.075639 0.008935 0.276000 22 8 0 -1.877318 2.226055 0.090536 23 8 0 -1.896734 -2.210950 0.101153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207818 0.8807958 0.6752759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5783982841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000836 0.004958 0.000942 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503896838104E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 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 0.000223710 -0.000451050 0.000802476 2 6 -0.000274031 0.001078076 -0.000582577 3 1 0.000023539 -0.000036420 -0.000077015 4 1 0.000126713 -0.000022240 -0.000150223 5 6 -0.000540934 0.000256882 -0.000125980 6 1 0.000200678 -0.000172413 0.000075839 7 6 -0.000261645 0.000254813 0.000216543 8 1 0.000031069 0.000038181 0.000288397 9 6 0.000282586 -0.001168802 -0.000223170 10 1 -0.000406213 0.000062339 -0.000181910 11 6 0.000389420 0.000025505 -0.000342821 12 1 0.000161016 -0.000218934 0.000146760 13 6 -0.000361332 -0.000009587 -0.000181682 14 1 0.000038098 0.000093934 -0.000177341 15 1 0.000070117 -0.000070952 0.000079719 16 6 0.000315040 0.000211301 0.000304037 17 1 -0.000060609 0.000007999 0.000327390 18 1 -0.000076160 -0.000011660 -0.000101496 19 6 0.000218912 0.000039981 0.000260966 20 6 0.000033177 0.000181095 -0.000369550 21 8 -0.000076341 0.000024040 -0.000113506 22 8 0.000009414 -0.000144388 0.000039455 23 8 -0.000066224 0.000032299 0.000085690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168802 RMS 0.000300435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626582 RMS 0.000151732 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06901 0.00106 0.00262 0.00527 0.00753 Eigenvalues --- 0.00898 0.01161 0.01469 0.01817 0.02178 Eigenvalues --- 0.02238 0.02490 0.02847 0.03007 0.03221 Eigenvalues --- 0.03473 0.03549 0.03637 0.03750 0.03790 Eigenvalues --- 0.03952 0.04083 0.04275 0.04452 0.05286 Eigenvalues --- 0.06325 0.06680 0.06997 0.07222 0.07844 Eigenvalues --- 0.08392 0.09925 0.10001 0.10461 0.10807 Eigenvalues --- 0.13241 0.14892 0.16083 0.16871 0.19992 Eigenvalues --- 0.27816 0.29067 0.29373 0.29673 0.30095 Eigenvalues --- 0.32226 0.32235 0.32325 0.32895 0.33297 Eigenvalues --- 0.33818 0.34265 0.36300 0.36788 0.37330 Eigenvalues --- 0.38258 0.38732 0.41252 0.44986 0.56895 Eigenvalues --- 0.70200 1.18799 1.19589 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D41 1 -0.63269 -0.55652 -0.12842 0.12402 0.11922 D40 R10 D13 D28 D7 1 -0.11541 0.11236 0.10511 0.10429 -0.10369 RFO step: Lambda0=3.007173132D-07 Lambda=-9.00925271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01505201 RMS(Int)= 0.00009678 Iteration 2 RMS(Cart)= 0.00012346 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64047 -0.00059 0.00000 0.00030 0.00036 2.64084 R2 2.07737 0.00002 0.00000 0.00034 0.00034 2.07771 R3 2.63676 -0.00045 0.00000 -0.00279 -0.00275 2.63400 R4 2.07767 0.00004 0.00000 -0.00019 -0.00019 2.07748 R5 2.63313 0.00055 0.00000 0.00365 0.00367 2.63680 R6 2.08360 -0.00015 0.00000 -0.00132 -0.00132 2.08228 R7 4.08320 0.00010 0.00000 0.02541 0.02540 4.10861 R8 2.81642 -0.00022 0.00000 -0.00165 -0.00166 2.81476 R9 2.06556 -0.00020 0.00000 -0.00113 -0.00113 2.06443 R10 2.66351 0.00063 0.00000 0.00502 0.00495 2.66846 R11 2.81425 -0.00018 0.00000 -0.00292 -0.00293 2.81131 R12 2.06388 0.00023 0.00000 0.00120 0.00120 2.06508 R13 4.12020 -0.00036 0.00000 -0.02701 -0.02703 4.09317 R14 2.81085 0.00023 0.00000 0.00181 0.00181 2.81266 R15 2.08226 0.00022 0.00000 0.00143 0.00143 2.08369 R16 2.81363 0.00048 0.00000 0.00282 0.00282 2.81645 R17 2.12367 0.00002 0.00000 0.00026 0.00026 2.12394 R18 2.12830 -0.00001 0.00000 -0.00009 -0.00009 2.12821 R19 2.87661 -0.00002 0.00000 -0.00096 -0.00098 2.87563 R20 2.12434 0.00002 0.00000 -0.00047 -0.00047 2.12387 R21 2.12801 -0.00002 0.00000 0.00016 0.00016 2.12817 R22 2.66472 0.00005 0.00000 -0.00103 -0.00101 2.66371 R23 2.30643 0.00014 0.00000 0.00012 0.00012 2.30655 R24 2.66291 0.00008 0.00000 0.00103 0.00105 2.66396 R25 2.30641 0.00003 0.00000 0.00009 0.00009 2.30650 A1 2.10265 -0.00018 0.00000 -0.00248 -0.00250 2.10015 A2 2.06051 0.00025 0.00000 0.00188 0.00190 2.06241 A3 2.10809 -0.00008 0.00000 -0.00015 -0.00016 2.10792 A4 2.10072 0.00007 0.00000 0.00195 0.00194 2.10266 A5 2.06180 -0.00004 0.00000 -0.00165 -0.00166 2.06015 A6 2.10842 -0.00002 0.00000 -0.00084 -0.00084 2.10758 A7 2.09995 0.00007 0.00000 0.00556 0.00556 2.10552 A8 1.62423 -0.00023 0.00000 -0.00436 -0.00438 1.61984 A9 2.08713 0.00003 0.00000 0.00073 0.00068 2.08782 A10 1.70309 0.00003 0.00000 0.00007 0.00009 1.70319 A11 2.02234 -0.00009 0.00000 -0.00094 -0.00099 2.02135 A12 1.74688 0.00018 0.00000 -0.00871 -0.00871 1.73817 A13 1.57155 -0.00018 0.00000 -0.01072 -0.01070 1.56085 A14 1.87284 0.00010 0.00000 0.00746 0.00735 1.88019 A15 1.73809 0.00011 0.00000 0.00291 0.00296 1.74105 A16 2.19663 0.00011 0.00000 0.00317 0.00319 2.19983 A17 2.10192 -0.00011 0.00000 -0.00483 -0.00481 2.09711 A18 1.86626 -0.00001 0.00000 0.00214 0.00211 1.86837 A19 2.20183 -0.00003 0.00000 -0.00773 -0.00772 2.19411 A20 1.87753 -0.00025 0.00000 -0.00820 -0.00830 1.86923 A21 1.86833 -0.00007 0.00000 -0.00313 -0.00312 1.86521 A22 1.56146 0.00002 0.00000 0.00930 0.00929 1.57075 A23 2.09793 0.00015 0.00000 0.00880 0.00877 2.10670 A24 1.73732 0.00014 0.00000 0.00357 0.00359 1.74091 A25 1.61740 -0.00017 0.00000 0.00041 0.00036 1.61776 A26 2.10101 0.00019 0.00000 0.00297 0.00297 2.10398 A27 2.09154 -0.00018 0.00000 -0.00208 -0.00212 2.08942 A28 1.70479 -0.00017 0.00000 -0.00234 -0.00229 1.70250 A29 1.73297 0.00037 0.00000 0.01414 0.01418 1.74715 A30 2.02441 -0.00002 0.00000 -0.00545 -0.00549 2.01892 A31 1.92667 -0.00008 0.00000 -0.00298 -0.00300 1.92367 A32 1.87065 -0.00005 0.00000 0.00280 0.00280 1.87345 A33 1.98099 0.00014 0.00000 -0.00015 -0.00013 1.98086 A34 1.85529 0.00004 0.00000 0.00025 0.00026 1.85555 A35 1.91976 -0.00003 0.00000 0.00129 0.00127 1.92103 A36 1.90549 -0.00003 0.00000 -0.00113 -0.00113 1.90436 A37 1.98112 -0.00020 0.00000 0.00085 0.00088 1.98200 A38 1.92195 0.00015 0.00000 0.00348 0.00348 1.92542 A39 1.87566 0.00005 0.00000 -0.00388 -0.00390 1.87176 A40 1.92015 0.00005 0.00000 0.00007 0.00002 1.92017 A41 1.90538 0.00003 0.00000 0.00012 0.00013 1.90551 A42 1.85471 -0.00008 0.00000 -0.00087 -0.00086 1.85385 A43 1.90337 -0.00013 0.00000 0.00076 0.00071 1.90407 A44 2.35446 0.00002 0.00000 -0.00168 -0.00166 2.35280 A45 2.02535 0.00011 0.00000 0.00093 0.00095 2.02631 A46 1.90366 0.00000 0.00000 -0.00090 -0.00097 1.90268 A47 2.35258 -0.00002 0.00000 0.00192 0.00195 2.35453 A48 2.02693 0.00002 0.00000 -0.00099 -0.00096 2.02597 A49 1.88296 0.00021 0.00000 0.00135 0.00132 1.88428 D1 -0.00250 -0.00006 0.00000 0.00047 0.00046 -0.00204 D2 2.97295 -0.00001 0.00000 -0.00330 -0.00332 2.96963 D3 -2.98001 0.00002 0.00000 0.00557 0.00556 -2.97444 D4 -0.00456 0.00008 0.00000 0.00180 0.00179 -0.00277 D5 2.96096 -0.00012 0.00000 -0.01564 -0.01567 2.94530 D6 1.20480 -0.00002 0.00000 -0.01400 -0.01401 1.19079 D7 -0.60022 -0.00010 0.00000 -0.00139 -0.00138 -0.60160 D8 -0.01601 -0.00002 0.00000 -0.01029 -0.01031 -0.02632 D9 -1.77217 0.00008 0.00000 -0.00865 -0.00866 -1.78082 D10 2.70599 -0.00001 0.00000 0.00397 0.00398 2.70997 D11 -1.18545 -0.00038 0.00000 -0.01712 -0.01711 -1.20256 D12 -2.93963 -0.00010 0.00000 -0.01509 -0.01512 -2.95474 D13 0.60007 -0.00009 0.00000 -0.00075 -0.00074 0.59933 D14 1.78924 -0.00032 0.00000 -0.02063 -0.02063 1.76861 D15 0.03506 -0.00004 0.00000 -0.01861 -0.01863 0.01643 D16 -2.70843 -0.00002 0.00000 -0.00426 -0.00425 -2.71268 D17 1.19701 0.00003 0.00000 0.01833 0.01833 1.21533 D18 -1.03464 -0.00004 0.00000 0.01734 0.01737 -1.01727 D19 -2.97577 -0.00011 0.00000 0.01159 0.01161 -2.96416 D20 -0.91725 0.00000 0.00000 0.01347 0.01346 -0.90379 D21 3.13429 -0.00007 0.00000 0.01248 0.01251 -3.13639 D22 1.19316 -0.00014 0.00000 0.00673 0.00675 1.19991 D23 -2.97824 0.00004 0.00000 0.01657 0.01659 -2.96165 D24 1.07331 -0.00003 0.00000 0.01558 0.01563 1.08894 D25 -0.86783 -0.00010 0.00000 0.00983 0.00988 -0.85795 D26 2.74964 0.00001 0.00000 -0.00271 -0.00271 2.74693 D27 -1.52009 -0.00002 0.00000 -0.00239 -0.00240 -1.52249 D28 0.58516 0.00001 0.00000 -0.00197 -0.00196 0.58320 D29 -0.79350 0.00006 0.00000 0.01244 0.01243 -0.78107 D30 1.21996 0.00004 0.00000 0.01275 0.01274 1.23269 D31 -2.95798 0.00006 0.00000 0.01317 0.01317 -2.94480 D32 1.01472 0.00016 0.00000 0.00752 0.00754 1.02226 D33 3.02817 0.00014 0.00000 0.00783 0.00785 3.03602 D34 -1.14976 0.00016 0.00000 0.00825 0.00829 -1.14147 D35 1.79025 -0.00021 0.00000 -0.01788 -0.01794 1.77231 D36 -0.00165 -0.00003 0.00000 -0.01976 -0.01979 -0.02143 D37 -1.85518 -0.00006 0.00000 -0.01910 -0.01915 -1.87433 D38 -0.00869 -0.00011 0.00000 -0.01128 -0.01129 -0.01997 D39 -1.80059 0.00007 0.00000 -0.01316 -0.01313 -1.81372 D40 2.62906 0.00004 0.00000 -0.01250 -0.01249 2.61657 D41 -2.64131 -0.00005 0.00000 -0.01069 -0.01071 -2.65202 D42 1.84998 0.00014 0.00000 -0.01257 -0.01256 1.83742 D43 -0.00356 0.00011 0.00000 -0.01191 -0.01192 -0.01547 D44 1.93803 0.00008 0.00000 0.02753 0.02746 1.96549 D45 -1.20964 0.00015 0.00000 0.03392 0.03387 -1.17578 D46 -2.67410 -0.00009 0.00000 0.01552 0.01552 -2.65858 D47 0.46141 -0.00002 0.00000 0.02191 0.02193 0.48334 D48 -0.00828 -0.00007 0.00000 0.01762 0.01763 0.00935 D49 3.12723 0.00000 0.00000 0.02401 0.02404 -3.13192 D50 1.03664 -0.00007 0.00000 0.01879 0.01875 1.05539 D51 -3.13226 0.00008 0.00000 0.02157 0.02153 -3.11073 D52 -1.07204 0.00010 0.00000 0.01869 0.01863 -1.05341 D53 -1.19773 0.00002 0.00000 0.02536 0.02536 -1.17237 D54 0.91656 0.00016 0.00000 0.02814 0.02814 0.94470 D55 2.97677 0.00018 0.00000 0.02526 0.02524 3.00201 D56 2.98114 -0.00016 0.00000 0.01432 0.01427 2.99541 D57 -1.18776 -0.00002 0.00000 0.01710 0.01705 -1.17071 D58 0.87246 0.00001 0.00000 0.01422 0.01415 0.88660 D59 0.01429 -0.00011 0.00000 0.00254 0.00252 0.01681 D60 -3.12328 -0.00011 0.00000 -0.00042 -0.00044 -3.12372 D61 2.68795 -0.00002 0.00000 -0.00402 -0.00406 2.68388 D62 -0.44962 -0.00002 0.00000 -0.00698 -0.00702 -0.45664 D63 -1.93745 0.00013 0.00000 0.01101 0.01108 -1.92636 D64 1.20817 0.00013 0.00000 0.00804 0.00812 1.21629 D65 -0.56357 0.00008 0.00000 -0.00270 -0.00269 -0.56626 D66 -2.72501 0.00004 0.00000 -0.00608 -0.00606 -2.73107 D67 1.54508 0.00002 0.00000 -0.00471 -0.00469 1.54040 D68 1.15602 0.00005 0.00000 0.00582 0.00577 1.16179 D69 -1.00542 0.00001 0.00000 0.00243 0.00240 -1.00302 D70 -3.01851 0.00000 0.00000 0.00380 0.00378 -3.01473 D71 2.95926 0.00004 0.00000 0.00922 0.00917 2.96844 D72 0.79782 0.00001 0.00000 0.00584 0.00581 0.80363 D73 -1.21527 -0.00001 0.00000 0.00720 0.00718 -1.20808 D74 -0.01543 0.00006 0.00000 0.00406 0.00404 -0.01139 D75 2.14698 0.00016 0.00000 0.00929 0.00927 2.15626 D76 -2.10727 0.00011 0.00000 0.00835 0.00833 -2.09894 D77 -2.18366 0.00009 0.00000 0.00710 0.00710 -2.17656 D78 -0.02124 0.00018 0.00000 0.01234 0.01233 -0.00891 D79 2.00768 0.00013 0.00000 0.01140 0.01139 2.01907 D80 2.07005 0.00008 0.00000 0.00672 0.00672 2.07677 D81 -2.05072 0.00017 0.00000 0.01195 0.01195 -2.03877 D82 -0.02179 0.00012 0.00000 0.01101 0.01101 -0.01078 D83 -0.01945 0.00006 0.00000 0.00850 0.00851 -0.01094 D84 3.11897 0.00006 0.00000 0.01082 0.01084 3.12981 D85 0.01722 0.00001 0.00000 -0.01597 -0.01598 0.00124 D86 -3.11957 -0.00005 0.00000 -0.02104 -0.02105 -3.14062 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.068242 0.001800 NO RMS Displacement 0.015058 0.001200 NO Predicted change in Energy=-4.570849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599211 0.867716 0.082591 2 6 0 -0.554186 -0.528901 0.063704 3 1 0 -1.232235 1.412531 -0.632465 4 1 0 -1.151859 -1.096196 -0.663995 5 6 0 0.322127 1.545011 0.879609 6 1 0 0.448679 2.635810 0.788395 7 6 0 1.999347 0.955833 -0.372134 8 1 0 1.625791 1.611249 -1.162282 9 6 0 2.032835 -0.455354 -0.409845 10 1 0 1.671933 -1.080293 -1.230452 11 6 0 0.413806 -1.164502 0.842138 12 1 0 0.604606 -2.244461 0.727674 13 6 0 0.756059 0.947619 2.173232 14 1 0 1.752105 1.367997 2.480496 15 1 0 0.018429 1.275473 2.958559 16 6 0 0.815847 -0.572739 2.149606 17 1 0 1.845081 -0.921785 2.435965 18 1 0 0.115985 -0.982677 2.930901 19 6 0 3.195357 -0.882014 0.415885 20 6 0 3.126557 1.395924 0.493266 21 8 0 3.824797 0.260057 0.951031 22 8 0 3.692656 -1.956980 0.710734 23 8 0 3.552070 2.475700 0.871097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397470 0.000000 3 H 1.099477 2.171074 0.000000 4 H 2.172501 1.099355 2.510213 0.000000 5 C 1.393855 2.394732 2.172547 3.395781 0.000000 6 H 2.173106 3.397986 2.518080 4.312659 1.101897 7 C 2.639516 2.985787 3.274060 3.771752 2.174180 8 H 2.655783 3.291745 2.913505 3.910741 2.423479 9 C 2.986749 2.631034 3.768187 3.258458 2.930985 10 H 3.267555 2.633340 3.873752 2.880092 3.628575 11 C 2.394373 1.395334 3.394850 2.173571 2.711323 12 H 3.398668 2.174121 4.312488 2.518020 3.803022 13 C 2.492773 2.889111 3.470070 3.983364 1.489508 14 H 3.395426 3.841626 4.312632 4.938936 2.153836 15 H 2.969670 3.458879 3.805049 4.485230 2.118234 16 C 2.889611 2.495978 3.984452 3.473072 2.518237 17 H 3.836045 3.396832 4.932968 4.315301 3.290397 18 H 3.471070 2.979239 4.500255 3.813606 3.261825 19 C 4.191823 3.782565 5.095836 4.484451 3.789583 20 C 3.785367 4.175805 4.501845 5.084758 2.834839 21 O 4.549206 4.537102 5.423027 5.405075 3.731608 22 O 5.176253 4.527000 6.116563 5.108832 4.863428 23 O 4.521116 5.151782 5.126461 6.102615 3.361367 6 7 8 9 10 6 H 0.000000 7 C 2.563927 0.000000 8 H 2.498091 1.092450 0.000000 9 C 3.674319 1.412088 2.236670 0.000000 10 H 4.402444 2.233768 2.692801 1.092793 0.000000 11 C 3.800852 2.912769 3.631998 2.166012 2.426027 12 H 4.883138 3.660159 4.413757 2.556304 2.515697 13 C 2.205050 2.832794 3.510341 3.204805 4.066487 14 H 2.483843 2.892838 3.653076 3.428919 4.446537 15 H 2.597161 3.888409 4.435955 4.289492 5.082473 16 C 3.504639 3.177480 4.049002 2.836481 3.523533 17 H 4.161839 3.381519 4.405875 2.889886 3.673924 18 H 4.218349 4.267894 5.075640 3.887540 4.443801 19 C 4.478625 2.330042 3.342231 1.488397 2.251791 20 C 2.965712 1.487682 2.244884 2.332180 3.349445 21 O 4.131443 2.359478 3.335781 2.361127 3.345180 22 O 5.623446 3.538981 4.529060 2.503115 2.936002 23 O 3.108619 2.503312 2.931290 3.541181 4.538338 11 12 13 14 15 11 C 0.000000 12 H 1.102641 0.000000 13 C 2.519921 3.507413 0.000000 14 H 3.299820 4.176001 1.123939 0.000000 15 H 3.254080 4.208370 1.126199 1.800761 0.000000 16 C 1.490400 2.204805 1.521717 2.180028 2.169371 17 H 2.155863 2.491286 2.179374 2.292101 2.904773 18 H 2.117708 2.585548 2.170207 2.899211 2.260426 19 C 2.828165 2.943716 3.519375 3.377594 4.605737 20 C 3.746533 4.434815 2.939817 2.416398 3.968959 21 O 3.698119 4.085600 3.373969 2.804076 4.421501 22 O 3.375819 3.101449 4.381689 4.237130 5.385296 23 O 4.806311 5.566690 3.442132 2.656511 4.276058 16 17 18 19 20 16 C 0.000000 17 H 1.123902 0.000000 18 H 1.126179 1.799568 0.000000 19 C 2.960322 2.430133 3.977181 0.000000 20 C 3.458103 3.284514 4.545696 2.280290 0.000000 21 O 3.344235 2.742454 4.384012 1.409575 1.409709 22 O 3.501786 2.731590 4.320994 1.220572 3.407305 23 O 4.291210 4.111634 5.292434 3.407155 1.220547 21 22 23 21 O 0.000000 22 O 2.233933 0.000000 23 O 2.233796 4.437808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.325090 -0.630164 -0.683873 2 6 0 2.286645 0.766263 -0.645978 3 1 0 2.946235 -1.148487 -1.428432 4 1 0 2.877708 1.359801 -1.357974 5 6 0 1.410743 -1.334993 0.097162 6 1 0 1.277710 -2.420669 -0.036204 7 6 0 -0.279479 -0.688557 -1.107964 8 1 0 0.080721 -1.313232 -1.928626 9 6 0 -0.306559 0.723136 -1.088440 10 1 0 0.046847 1.379047 -1.887865 11 6 0 1.331818 1.374204 0.169909 12 1 0 1.144841 2.458719 0.101469 13 6 0 0.996340 -0.788313 1.419299 14 1 0 0.002271 -1.216380 1.722324 15 1 0 1.742360 -1.150752 2.181150 16 6 0 0.943675 0.732009 1.457629 17 1 0 -0.080090 1.073721 1.771149 18 1 0 1.655481 1.107083 2.245620 19 6 0 -1.456311 1.121251 -0.231176 20 6 0 -1.397645 -1.158233 -0.246391 21 8 0 -2.084410 -0.038695 0.265730 22 8 0 -1.944540 2.185625 0.113114 23 8 0 -1.823548 -2.250488 0.093198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200581 0.8797296 0.6746899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4466594110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.009032 -0.000754 -0.013038 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503670830794E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9989 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 -0.000308871 -0.001216800 -0.000807455 2 6 0.000584510 0.000800512 0.000687881 3 1 -0.000046005 0.000029179 0.000005803 4 1 -0.000073619 0.000068639 0.000042736 5 6 0.000862517 -0.000432720 0.000127692 6 1 -0.000119750 0.000171431 -0.000157211 7 6 -0.000457721 -0.000650396 0.000102784 8 1 -0.000454954 -0.000177516 -0.000049231 9 6 -0.000164694 0.002359749 0.000321246 10 1 0.000446786 -0.000179178 0.000235115 11 6 0.000121095 -0.000025560 -0.000093334 12 1 -0.000117147 0.000226676 -0.000226724 13 6 0.000039650 -0.000038529 0.000152029 14 1 0.000024059 -0.000010619 0.000100709 15 1 0.000023643 0.000111131 -0.000004288 16 6 -0.000205637 -0.000348499 -0.000230840 17 1 0.000153177 -0.000039224 -0.000320811 18 1 -0.000047575 0.000063973 0.000046537 19 6 -0.000510505 -0.000233905 0.000298280 20 6 0.000300118 -0.000558190 -0.000327963 21 8 -0.000199717 -0.000182734 0.000322244 22 8 -0.000044319 0.000147755 -0.000073623 23 8 0.000194962 0.000114826 -0.000151576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359749 RMS 0.000439404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495862 RMS 0.000224595 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06904 -0.00037 0.00272 0.00597 0.00809 Eigenvalues --- 0.01036 0.01189 0.01470 0.01810 0.02164 Eigenvalues --- 0.02333 0.02500 0.02915 0.03016 0.03232 Eigenvalues --- 0.03393 0.03552 0.03649 0.03734 0.03792 Eigenvalues --- 0.03984 0.04064 0.04278 0.04476 0.05304 Eigenvalues --- 0.06428 0.06712 0.06994 0.07222 0.07839 Eigenvalues --- 0.08319 0.09921 0.09996 0.10412 0.10792 Eigenvalues --- 0.13245 0.14893 0.16130 0.16899 0.20132 Eigenvalues --- 0.27842 0.29078 0.29372 0.29675 0.30144 Eigenvalues --- 0.32226 0.32235 0.32325 0.32917 0.33305 Eigenvalues --- 0.33812 0.34342 0.36309 0.36797 0.37334 Eigenvalues --- 0.38288 0.38734 0.41255 0.44976 0.56937 Eigenvalues --- 0.70165 1.18803 1.19588 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D40 D16 1 -0.63017 -0.55999 -0.12800 -0.12163 0.12079 R10 D41 D28 D7 D13 1 0.11317 0.10926 0.10774 -0.10497 0.10401 RFO step: Lambda0=2.975029563D-06 Lambda=-3.94869606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09224027 RMS(Int)= 0.00312348 Iteration 2 RMS(Cart)= 0.00413286 RMS(Int)= 0.00099451 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00099450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64084 -0.00103 0.00000 0.00550 0.00584 2.64668 R2 2.07771 0.00004 0.00000 -0.00102 -0.00102 2.07669 R3 2.63400 0.00046 0.00000 -0.00050 -0.00042 2.63358 R4 2.07748 -0.00002 0.00000 -0.00132 -0.00132 2.07616 R5 2.63680 -0.00054 0.00000 0.00797 0.00821 2.64501 R6 2.08228 0.00017 0.00000 0.00010 0.00010 2.08238 R7 4.10861 -0.00058 0.00000 0.00788 0.00767 4.11627 R8 2.81476 0.00015 0.00000 0.00083 0.00104 2.81580 R9 2.06443 0.00008 0.00000 -0.00148 -0.00148 2.06295 R10 2.66846 -0.00150 0.00000 0.01222 0.01160 2.68006 R11 2.81131 0.00011 0.00000 -0.00556 -0.00570 2.80561 R12 2.06508 -0.00022 0.00000 0.00327 0.00327 2.06835 R13 4.09317 -0.00049 0.00000 -0.02486 -0.02500 4.06817 R14 2.81266 -0.00027 0.00000 0.00418 0.00434 2.81700 R15 2.08369 -0.00022 0.00000 0.00056 0.00056 2.08425 R16 2.81645 -0.00053 0.00000 0.00254 0.00254 2.81899 R17 2.12394 0.00004 0.00000 -0.00083 -0.00083 2.12310 R18 2.12821 0.00001 0.00000 0.00076 0.00076 2.12897 R19 2.87563 0.00000 0.00000 -0.00069 -0.00043 2.87520 R20 2.12387 0.00007 0.00000 -0.00229 -0.00229 2.12158 R21 2.12817 0.00004 0.00000 0.00055 0.00055 2.12871 R22 2.66371 -0.00030 0.00000 0.00106 0.00114 2.66485 R23 2.30655 -0.00017 0.00000 0.00017 0.00017 2.30672 R24 2.66396 -0.00006 0.00000 0.00291 0.00281 2.66678 R25 2.30650 0.00012 0.00000 -0.00067 -0.00067 2.30583 A1 2.10015 0.00013 0.00000 -0.00032 -0.00019 2.09996 A2 2.06241 -0.00024 0.00000 -0.00337 -0.00397 2.05844 A3 2.10792 0.00011 0.00000 0.00232 0.00261 2.11053 A4 2.10266 -0.00027 0.00000 0.00333 0.00336 2.10602 A5 2.06015 0.00033 0.00000 -0.00107 -0.00149 2.05866 A6 2.10758 -0.00008 0.00000 -0.00047 -0.00026 2.10732 A7 2.10552 -0.00006 0.00000 0.00273 0.00290 2.10842 A8 1.61984 0.00002 0.00000 -0.02516 -0.02602 1.59383 A9 2.08782 0.00003 0.00000 0.00538 0.00552 2.09334 A10 1.70319 0.00001 0.00000 0.01437 0.01603 1.71922 A11 2.02135 0.00005 0.00000 -0.00901 -0.00912 2.01223 A12 1.73817 -0.00007 0.00000 0.01430 0.01313 1.75130 A13 1.56085 0.00010 0.00000 0.01694 0.01867 1.57952 A14 1.88019 -0.00005 0.00000 -0.00045 -0.00494 1.87526 A15 1.74105 0.00007 0.00000 -0.04542 -0.04333 1.69772 A16 2.19983 -0.00017 0.00000 0.00234 0.00264 2.20247 A17 2.09711 0.00024 0.00000 0.00211 0.00175 2.09886 A18 1.86837 -0.00012 0.00000 0.00761 0.00764 1.87601 A19 2.19411 -0.00005 0.00000 -0.00532 -0.00532 2.18879 A20 1.86923 0.00030 0.00000 0.00073 -0.00394 1.86529 A21 1.86521 0.00039 0.00000 -0.00970 -0.00995 1.85526 A22 1.57075 -0.00009 0.00000 -0.01604 -0.01401 1.55675 A23 2.10670 -0.00025 0.00000 -0.01294 -0.01404 2.09266 A24 1.74091 -0.00044 0.00000 0.07701 0.07898 1.81989 A25 1.61776 -0.00003 0.00000 0.03947 0.03884 1.65660 A26 2.10398 -0.00014 0.00000 -0.00857 -0.00895 2.09503 A27 2.08942 0.00016 0.00000 -0.01162 -0.01174 2.07768 A28 1.70250 0.00012 0.00000 -0.00105 0.00059 1.70309 A29 1.74715 -0.00018 0.00000 -0.00493 -0.00613 1.74102 A30 2.01892 0.00000 0.00000 0.00627 0.00628 2.02520 A31 1.92367 0.00006 0.00000 0.00115 0.00156 1.92523 A32 1.87345 0.00010 0.00000 -0.00478 -0.00453 1.86892 A33 1.98086 -0.00026 0.00000 0.00709 0.00603 1.98689 A34 1.85555 -0.00008 0.00000 -0.00107 -0.00123 1.85432 A35 1.92103 0.00009 0.00000 -0.00099 -0.00122 1.91981 A36 1.90436 0.00010 0.00000 -0.00206 -0.00120 1.90316 A37 1.98200 -0.00001 0.00000 -0.00739 -0.00886 1.97315 A38 1.92542 -0.00014 0.00000 0.01039 0.01082 1.93625 A39 1.87176 0.00003 0.00000 -0.00063 -0.00018 1.87158 A40 1.92017 0.00006 0.00000 0.00221 0.00226 1.92244 A41 1.90551 -0.00002 0.00000 0.00023 0.00107 1.90657 A42 1.85385 0.00009 0.00000 -0.00489 -0.00511 1.84874 A43 1.90407 0.00000 0.00000 0.00359 0.00323 1.90730 A44 2.35280 0.00000 0.00000 -0.00267 -0.00266 2.35014 A45 2.02631 0.00000 0.00000 -0.00094 -0.00088 2.02543 A46 1.90268 0.00008 0.00000 -0.00305 -0.00387 1.89881 A47 2.35453 -0.00003 0.00000 0.00242 0.00263 2.35716 A48 2.02597 -0.00005 0.00000 0.00063 0.00090 2.02687 A49 1.88428 -0.00034 0.00000 0.00153 0.00098 1.88526 D1 -0.00204 0.00004 0.00000 -0.00907 -0.00903 -0.01108 D2 2.96963 -0.00003 0.00000 0.00266 0.00186 2.97150 D3 -2.97444 0.00004 0.00000 -0.00020 0.00067 -2.97378 D4 -0.00277 -0.00003 0.00000 0.01152 0.01156 0.00879 D5 2.94530 -0.00002 0.00000 0.00738 0.00656 2.95186 D6 1.19079 -0.00003 0.00000 0.00547 0.00324 1.19403 D7 -0.60160 0.00003 0.00000 0.00280 0.00251 -0.59909 D8 -0.02632 -0.00003 0.00000 0.01656 0.01661 -0.00971 D9 -1.78082 -0.00004 0.00000 0.01465 0.01329 -1.76754 D10 2.70997 0.00003 0.00000 0.01198 0.01256 2.72253 D11 -1.20256 0.00027 0.00000 0.00854 0.01083 -1.19173 D12 -2.95474 0.00017 0.00000 -0.01292 -0.01186 -2.96661 D13 0.59933 0.00008 0.00000 0.02425 0.02441 0.62374 D14 1.76861 0.00018 0.00000 0.02069 0.02211 1.79072 D15 0.01643 0.00008 0.00000 -0.00077 -0.00059 0.01584 D16 -2.71268 -0.00001 0.00000 0.03640 0.03568 -2.67700 D17 1.21533 -0.00011 0.00000 -0.12676 -0.12655 1.08878 D18 -1.01727 0.00004 0.00000 -0.13591 -0.13569 -1.15296 D19 -2.96416 0.00016 0.00000 -0.12541 -0.12533 -3.08949 D20 -0.90379 -0.00005 0.00000 -0.12685 -0.12668 -1.03047 D21 -3.13639 0.00010 0.00000 -0.13600 -0.13582 3.01098 D22 1.19991 0.00022 0.00000 -0.12550 -0.12546 1.07445 D23 -2.96165 -0.00009 0.00000 -0.12466 -0.12484 -3.08648 D24 1.08894 0.00007 0.00000 -0.13381 -0.13398 0.95496 D25 -0.85795 0.00018 0.00000 -0.12330 -0.12362 -0.98157 D26 2.74693 -0.00007 0.00000 -0.04604 -0.04664 2.70029 D27 -1.52249 -0.00007 0.00000 -0.04936 -0.04981 -1.57230 D28 0.58320 -0.00004 0.00000 -0.05085 -0.05072 0.53248 D29 -0.78107 -0.00004 0.00000 -0.04795 -0.04799 -0.82907 D30 1.23269 -0.00005 0.00000 -0.05127 -0.05116 1.18153 D31 -2.94480 -0.00002 0.00000 -0.05276 -0.05208 -2.99688 D32 1.02226 -0.00005 0.00000 -0.02638 -0.02527 0.99699 D33 3.03602 -0.00006 0.00000 -0.02970 -0.02844 3.00758 D34 -1.14147 -0.00003 0.00000 -0.03118 -0.02936 -1.17083 D35 1.77231 0.00015 0.00000 0.12917 0.12809 1.90040 D36 -0.02143 0.00006 0.00000 0.15232 0.15212 0.13069 D37 -1.87433 0.00027 0.00000 0.06958 0.06907 -1.80526 D38 -0.01997 0.00014 0.00000 0.10584 0.10593 0.08595 D39 -1.81372 0.00005 0.00000 0.12898 0.12996 -1.68376 D40 2.61657 0.00026 0.00000 0.04625 0.04690 2.66348 D41 -2.65202 0.00016 0.00000 0.08094 0.08046 -2.57156 D42 1.83742 0.00007 0.00000 0.10409 0.10449 1.94191 D43 -0.01547 0.00028 0.00000 0.02135 0.02143 0.00596 D44 1.96549 -0.00038 0.00000 -0.06828 -0.07156 1.89392 D45 -1.17578 -0.00020 0.00000 -0.09923 -0.10200 -1.27777 D46 -2.65858 -0.00017 0.00000 -0.07503 -0.07516 -2.73375 D47 0.48334 0.00001 0.00000 -0.10598 -0.10560 0.37775 D48 0.00935 -0.00032 0.00000 -0.05195 -0.05134 -0.04199 D49 -3.13192 -0.00014 0.00000 -0.08290 -0.08177 3.06950 D50 1.05539 -0.00011 0.00000 -0.13491 -0.13499 0.92039 D51 -3.11073 -0.00024 0.00000 -0.13653 -0.13644 3.03602 D52 -1.05341 -0.00024 0.00000 -0.13147 -0.13121 -1.18463 D53 -1.17237 -0.00009 0.00000 -0.12315 -0.12311 -1.29549 D54 0.94470 -0.00021 0.00000 -0.12477 -0.12456 0.82014 D55 3.00201 -0.00022 0.00000 -0.11970 -0.11934 2.88268 D56 2.99541 0.00023 0.00000 -0.11474 -0.11467 2.88074 D57 -1.17071 0.00010 0.00000 -0.11635 -0.11611 -1.28682 D58 0.88660 0.00010 0.00000 -0.11129 -0.11089 0.77571 D59 0.01681 -0.00015 0.00000 0.01587 0.01525 0.03206 D60 -3.12372 0.00001 0.00000 0.04416 0.04289 -3.08082 D61 2.68388 0.00002 0.00000 -0.03751 -0.03690 2.64699 D62 -0.45664 0.00018 0.00000 -0.00921 -0.00925 -0.46589 D63 -1.92636 -0.00042 0.00000 -0.01223 -0.00912 -1.93549 D64 1.21629 -0.00026 0.00000 0.01607 0.01853 1.23482 D65 -0.56626 0.00002 0.00000 -0.07250 -0.07256 -0.63883 D66 -2.73107 0.00006 0.00000 -0.07800 -0.07734 -2.80841 D67 1.54040 0.00001 0.00000 -0.07723 -0.07680 1.46360 D68 1.16179 -0.00008 0.00000 -0.03194 -0.03366 1.12813 D69 -1.00302 -0.00003 0.00000 -0.03744 -0.03844 -1.04145 D70 -3.01473 -0.00009 0.00000 -0.03668 -0.03789 -3.05263 D71 2.96844 -0.00003 0.00000 -0.03393 -0.03443 2.93401 D72 0.80363 0.00001 0.00000 -0.03943 -0.03921 0.76442 D73 -1.20808 -0.00004 0.00000 -0.03866 -0.03866 -1.24675 D74 -0.01139 -0.00004 0.00000 0.08198 0.08207 0.07067 D75 2.15626 -0.00018 0.00000 0.09192 0.09152 2.24778 D76 -2.09894 -0.00006 0.00000 0.08741 0.08725 -2.01169 D77 -2.17656 0.00000 0.00000 0.07602 0.07651 -2.10006 D78 -0.00891 -0.00015 0.00000 0.08596 0.08596 0.07705 D79 2.01907 -0.00002 0.00000 0.08146 0.08169 2.10076 D80 2.07677 -0.00001 0.00000 0.07907 0.07937 2.15614 D81 -2.03877 -0.00016 0.00000 0.08901 0.08882 -1.94994 D82 -0.01078 -0.00003 0.00000 0.08450 0.08456 0.07377 D83 -0.01094 -0.00005 0.00000 -0.04860 -0.04761 -0.05855 D84 3.12981 -0.00017 0.00000 -0.07096 -0.06950 3.06031 D85 0.00124 0.00022 0.00000 0.06187 0.06074 0.06198 D86 -3.14062 0.00008 0.00000 0.08627 0.08469 -3.05593 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.458164 0.001800 NO RMS Displacement 0.092137 0.001200 NO Predicted change in Energy=-2.100045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584412 0.914172 0.107705 2 6 0 -0.576410 -0.484788 0.041209 3 1 0 -1.201509 1.499129 -0.588486 4 1 0 -1.192736 -1.014152 -0.698359 5 6 0 0.362938 1.534712 0.919903 6 1 0 0.518760 2.624610 0.873713 7 6 0 1.976898 0.921996 -0.408416 8 1 0 1.544412 1.509505 -1.220525 9 6 0 2.061064 -0.492561 -0.350848 10 1 0 1.769329 -1.178357 -1.152447 11 6 0 0.375492 -1.172382 0.802913 12 1 0 0.524396 -2.255029 0.653993 13 6 0 0.797456 0.882658 2.187301 14 1 0 1.827656 1.229670 2.471057 15 1 0 0.107344 1.246435 3.000104 16 6 0 0.754316 -0.637575 2.142978 17 1 0 1.736920 -1.062344 2.481354 18 1 0 -0.012925 -1.008758 2.879519 19 6 0 3.241762 -0.807000 0.503108 20 6 0 3.099317 1.468773 0.394978 21 8 0 3.811395 0.395166 0.970990 22 8 0 3.805042 -1.835099 0.843319 23 8 0 3.530074 2.586232 0.628647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400562 0.000000 3 H 1.098938 2.173290 0.000000 4 H 2.176747 1.098656 2.515696 0.000000 5 C 1.393632 2.394339 2.173476 3.396410 0.000000 6 H 2.174709 3.400120 2.522709 4.317548 1.101949 7 C 2.612805 2.949675 3.235394 3.725495 2.178237 8 H 2.578857 3.172864 2.817741 3.759452 2.444984 9 C 3.031123 2.666465 3.829841 3.313613 2.933986 10 H 3.392161 2.721827 4.038918 3.001164 3.692332 11 C 2.399675 1.399677 3.399984 2.176739 2.709650 12 H 3.401723 2.172793 4.314649 2.513399 3.802487 13 C 2.497053 2.891907 3.475757 3.985698 1.490059 14 H 3.391614 3.824010 4.313844 4.919624 2.155116 15 H 2.992474 3.495670 3.828176 4.525383 2.115578 16 C 2.888330 2.492310 3.981413 3.464971 2.523474 17 H 3.863859 3.411652 4.961796 4.323862 3.327259 18 H 3.421581 2.940759 4.441766 3.767386 3.232740 19 C 4.214069 3.859483 5.123715 4.599044 3.734295 20 C 3.736304 4.177622 4.411941 5.077600 2.787053 21 O 4.509739 4.570737 5.364690 5.460241 3.632221 22 O 5.231341 4.654444 6.183259 5.294196 4.817631 23 O 4.471707 5.161343 5.005106 6.085117 3.349817 6 7 8 9 10 6 H 0.000000 7 C 2.582425 0.000000 8 H 2.584812 1.091665 0.000000 9 C 3.687141 1.418228 2.243109 0.000000 10 H 4.486849 2.237890 2.698116 1.094526 0.000000 11 C 3.800354 2.901420 3.557133 2.152783 2.401301 12 H 4.884587 3.651296 4.327351 2.545063 2.443830 13 C 2.199451 2.851382 3.544596 3.151212 4.043048 14 H 2.492102 2.899707 3.712992 3.314168 4.351066 15 H 2.567133 3.901090 4.466327 4.250883 5.087779 16 C 3.508329 3.230570 4.067845 2.819182 3.490347 17 H 4.202624 3.513682 4.511693 2.907076 3.635797 18 H 4.184174 4.300898 5.057402 3.873392 4.411569 19 C 4.396366 2.328129 3.349344 1.490691 2.246515 20 C 2.867825 1.484666 2.242596 2.341166 3.342259 21 O 3.977603 2.354929 3.344204 2.366215 3.339909 22 O 5.539818 3.537022 4.533903 2.503978 2.925495 23 O 3.021513 2.501507 2.919183 3.549136 4.521576 11 12 13 14 15 11 C 0.000000 12 H 1.102938 0.000000 13 C 2.513519 3.502952 0.000000 14 H 3.265171 4.140451 1.123498 0.000000 15 H 3.278754 4.235377 1.126604 1.799901 0.000000 16 C 1.491745 2.210451 1.521491 2.178600 2.168578 17 H 2.163968 2.496389 2.179929 2.293832 2.873165 18 H 2.118947 2.606697 2.171022 2.926626 2.261615 19 C 2.904977 3.082796 3.415565 3.165524 4.502906 20 C 3.815932 4.534756 2.975655 2.446303 3.973415 21 O 3.780329 4.234192 3.286471 2.623322 4.308359 22 O 3.493228 3.312828 4.270605 3.994045 5.274519 23 O 4.910086 5.698469 3.577537 2.851835 4.374237 16 17 18 19 20 16 C 0.000000 17 H 1.122691 0.000000 18 H 1.126467 1.795373 0.000000 19 C 2.984169 2.498641 4.034976 0.000000 20 C 3.604336 3.551851 4.690113 2.282789 0.000000 21 O 3.433051 2.951098 4.498768 1.410176 1.411197 22 O 3.525636 2.749080 4.405205 1.220662 3.408024 23 O 4.515636 4.467665 5.526593 3.407771 1.220191 21 22 23 21 O 0.000000 22 O 2.233925 0.000000 23 O 2.235421 4.435071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.263830 -0.851977 -0.603224 2 6 0 2.347417 0.538490 -0.748789 3 1 0 2.824553 -1.514985 -1.276777 4 1 0 2.980529 0.983188 -1.528826 5 6 0 1.296108 -1.361069 0.260807 6 1 0 1.067092 -2.438796 0.279489 7 6 0 -0.303454 -0.714862 -1.069056 8 1 0 0.070294 -1.374322 -1.854649 9 6 0 -0.291968 0.703161 -1.090210 10 1 0 0.026349 1.322244 -1.934839 11 6 0 1.461047 1.330039 -0.009267 12 1 0 1.381148 2.410387 -0.216477 13 6 0 0.935038 -0.611995 1.497251 14 1 0 -0.109211 -0.872221 1.819855 15 1 0 1.617819 -0.976162 2.316048 16 6 0 1.078217 0.897044 1.365964 17 1 0 0.134052 1.405441 1.698410 18 1 0 1.885099 1.255581 2.065479 19 6 0 -1.429289 1.143579 -0.233067 20 6 0 -1.441105 -1.139105 -0.214655 21 8 0 -2.066805 0.010468 0.313036 22 8 0 -1.914981 2.224701 0.058984 23 8 0 -1.939809 -2.210191 0.090200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207873 0.8690094 0.6679137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6316674482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 0.035742 -0.003203 0.021920 Ang= 4.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495200703101E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9989 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 -0.000596442 -0.008330443 -0.001829187 2 6 0.002322687 0.004640243 0.001929354 3 1 -0.000489944 0.000226865 0.000208792 4 1 0.000089185 0.000256690 -0.000275818 5 6 0.002974026 -0.000575116 0.000139429 6 1 0.000137615 0.000324561 -0.001102324 7 6 -0.002243327 -0.002550238 0.002516263 8 1 0.000104118 -0.000469919 -0.000877363 9 6 -0.001933259 0.006669048 -0.000395683 10 1 -0.000057046 0.000550892 0.000872407 11 6 0.000738190 0.000963558 -0.000435772 12 1 0.000185084 0.000599893 0.000268687 13 6 -0.000717720 0.000371112 0.001016263 14 1 0.000502531 0.000158092 -0.000449052 15 1 0.000171456 -0.000070373 0.000147608 16 6 -0.000707187 -0.000070142 -0.001368065 17 1 0.000958749 -0.000069978 -0.001583780 18 1 -0.000245022 0.000152025 -0.000119704 19 6 -0.001315111 -0.000034035 0.000780787 20 6 0.001500617 -0.003612190 -0.000460137 21 8 0.000345872 -0.000287223 -0.001062527 22 8 -0.000991639 0.000618097 0.000779548 23 8 -0.000733432 0.000538582 0.001300272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330443 RMS 0.001773417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006003167 RMS 0.000998546 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06899 0.00156 0.00300 0.00677 0.00811 Eigenvalues --- 0.01034 0.01196 0.01472 0.01812 0.02174 Eigenvalues --- 0.02338 0.02504 0.02916 0.03021 0.03244 Eigenvalues --- 0.03400 0.03553 0.03649 0.03745 0.03797 Eigenvalues --- 0.04003 0.04065 0.04301 0.04489 0.05300 Eigenvalues --- 0.06445 0.06714 0.06996 0.07221 0.07846 Eigenvalues --- 0.08329 0.09923 0.10003 0.10439 0.10800 Eigenvalues --- 0.13244 0.14894 0.16150 0.16903 0.20188 Eigenvalues --- 0.27838 0.29072 0.29375 0.29661 0.30156 Eigenvalues --- 0.32228 0.32235 0.32326 0.32915 0.33308 Eigenvalues --- 0.33804 0.34358 0.36320 0.36794 0.37353 Eigenvalues --- 0.38300 0.38739 0.41229 0.44980 0.56961 Eigenvalues --- 0.70254 1.18802 1.19593 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D40 1 -0.62905 -0.56075 -0.12717 0.12267 -0.11800 D41 R10 D13 D7 D28 1 0.11531 0.11386 0.10512 -0.10503 0.10417 RFO step: Lambda0=1.062482288D-04 Lambda=-1.58435326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04607910 RMS(Int)= 0.00087894 Iteration 2 RMS(Cart)= 0.00117898 RMS(Int)= 0.00026163 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00026163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64668 -0.00590 0.00000 -0.00581 -0.00582 2.64086 R2 2.07669 0.00026 0.00000 0.00099 0.00099 2.07768 R3 2.63358 0.00194 0.00000 0.00112 0.00109 2.63468 R4 2.07616 0.00001 0.00000 0.00121 0.00121 2.07737 R5 2.64501 -0.00231 0.00000 -0.01099 -0.01097 2.63403 R6 2.08238 0.00039 0.00000 0.00107 0.00107 2.08345 R7 4.11627 -0.00296 0.00000 -0.01581 -0.01591 4.10037 R8 2.81580 -0.00048 0.00000 -0.00135 -0.00130 2.81451 R9 2.06295 0.00036 0.00000 0.00152 0.00152 2.06447 R10 2.68006 -0.00600 0.00000 -0.01935 -0.01950 2.66056 R11 2.80561 0.00022 0.00000 0.00630 0.00632 2.81193 R12 2.06835 -0.00097 0.00000 -0.00325 -0.00325 2.06511 R13 4.06817 -0.00330 0.00000 0.02934 0.02934 4.09751 R14 2.81700 -0.00090 0.00000 -0.00334 -0.00336 2.81364 R15 2.08425 -0.00060 0.00000 -0.00166 -0.00166 2.08259 R16 2.81899 -0.00258 0.00000 -0.00388 -0.00380 2.81519 R17 2.12310 0.00040 0.00000 0.00153 0.00153 2.12463 R18 2.12897 -0.00002 0.00000 -0.00118 -0.00118 2.12779 R19 2.87520 -0.00089 0.00000 0.00109 0.00125 2.87645 R20 2.12158 0.00039 0.00000 0.00204 0.00204 2.12362 R21 2.12871 0.00004 0.00000 -0.00024 -0.00024 2.12848 R22 2.66485 -0.00146 0.00000 -0.00112 -0.00114 2.66371 R23 2.30672 -0.00076 0.00000 -0.00041 -0.00041 2.30630 R24 2.66678 -0.00107 0.00000 -0.00358 -0.00357 2.66321 R25 2.30583 0.00048 0.00000 0.00068 0.00068 2.30651 A1 2.09996 0.00014 0.00000 0.00149 0.00147 2.10144 A2 2.05844 -0.00017 0.00000 0.00321 0.00312 2.06156 A3 2.11053 0.00002 0.00000 -0.00312 -0.00309 2.10744 A4 2.10602 -0.00073 0.00000 -0.00509 -0.00512 2.10090 A5 2.05866 0.00082 0.00000 0.00222 0.00219 2.06085 A6 2.10732 -0.00012 0.00000 0.00186 0.00187 2.10919 A7 2.10842 0.00031 0.00000 -0.00749 -0.00748 2.10094 A8 1.59383 0.00012 0.00000 0.01651 0.01631 1.61013 A9 2.09334 -0.00007 0.00000 0.00033 0.00036 2.09370 A10 1.71922 -0.00006 0.00000 -0.01330 -0.01285 1.70637 A11 2.01223 -0.00004 0.00000 0.00872 0.00870 2.02093 A12 1.75130 -0.00057 0.00000 -0.00838 -0.00866 1.74264 A13 1.57952 0.00073 0.00000 -0.00596 -0.00565 1.57387 A14 1.87526 -0.00018 0.00000 -0.00321 -0.00430 1.87096 A15 1.69772 -0.00057 0.00000 0.01998 0.02049 1.71820 A16 2.20247 -0.00081 0.00000 -0.00488 -0.00469 2.19777 A17 2.09886 0.00101 0.00000 0.00863 0.00852 2.10738 A18 1.87601 -0.00018 0.00000 -0.00728 -0.00730 1.86871 A19 2.18879 -0.00034 0.00000 0.01247 0.01245 2.20124 A20 1.86529 0.00104 0.00000 0.01517 0.01410 1.87939 A21 1.85526 0.00096 0.00000 0.01102 0.01092 1.86618 A22 1.55675 -0.00016 0.00000 0.00081 0.00099 1.55774 A23 2.09266 -0.00008 0.00000 0.00159 0.00064 2.09329 A24 1.81989 -0.00204 0.00000 -0.06536 -0.06486 1.75503 A25 1.65660 0.00006 0.00000 -0.02638 -0.02638 1.63023 A26 2.09503 -0.00018 0.00000 0.00636 0.00611 2.10114 A27 2.07768 0.00071 0.00000 0.00820 0.00797 2.08565 A28 1.70309 0.00037 0.00000 0.00131 0.00171 1.70480 A29 1.74102 -0.00093 0.00000 -0.00610 -0.00645 1.73456 A30 2.02520 -0.00031 0.00000 -0.00075 -0.00081 2.02438 A31 1.92523 -0.00028 0.00000 -0.00325 -0.00314 1.92209 A32 1.86892 0.00094 0.00000 0.00658 0.00660 1.87552 A33 1.98689 -0.00127 0.00000 -0.00490 -0.00514 1.98175 A34 1.85432 -0.00011 0.00000 0.00016 0.00014 1.85446 A35 1.91981 0.00068 0.00000 -0.00081 -0.00090 1.91891 A36 1.90316 0.00012 0.00000 0.00286 0.00306 1.90622 A37 1.97315 0.00033 0.00000 0.00725 0.00704 1.98019 A38 1.93625 -0.00086 0.00000 -0.01113 -0.01110 1.92514 A39 1.87158 -0.00007 0.00000 -0.00014 -0.00003 1.87155 A40 1.92244 0.00022 0.00000 -0.00070 -0.00069 1.92175 A41 1.90657 -0.00018 0.00000 -0.00281 -0.00269 1.90388 A42 1.84874 0.00057 0.00000 0.00771 0.00767 1.85641 A43 1.90730 0.00021 0.00000 -0.00291 -0.00321 1.90409 A44 2.35014 -0.00001 0.00000 0.00331 0.00338 2.35352 A45 2.02543 -0.00020 0.00000 0.00006 0.00012 2.02555 A46 1.89881 0.00033 0.00000 0.00482 0.00452 1.90333 A47 2.35716 -0.00016 0.00000 -0.00403 -0.00405 2.35312 A48 2.02687 -0.00015 0.00000 -0.00013 -0.00014 2.02673 A49 1.88526 -0.00130 0.00000 -0.00278 -0.00310 1.88215 D1 -0.01108 0.00023 0.00000 0.01460 0.01461 0.00353 D2 2.97150 0.00001 0.00000 0.00771 0.00751 2.97900 D3 -2.97378 0.00028 0.00000 0.00508 0.00530 -2.96848 D4 0.00879 0.00006 0.00000 -0.00182 -0.00181 0.00699 D5 2.95186 -0.00043 0.00000 -0.00142 -0.00165 2.95021 D6 1.19403 -0.00048 0.00000 0.00510 0.00455 1.19858 D7 -0.59909 0.00012 0.00000 0.00497 0.00484 -0.59425 D8 -0.00971 -0.00039 0.00000 -0.01151 -0.01149 -0.02120 D9 -1.76754 -0.00044 0.00000 -0.00498 -0.00529 -1.77283 D10 2.72253 0.00016 0.00000 -0.00511 -0.00500 2.71753 D11 -1.19173 0.00074 0.00000 0.00098 0.00160 -1.19013 D12 -2.96661 0.00031 0.00000 0.01417 0.01448 -2.95213 D13 0.62374 -0.00015 0.00000 -0.01994 -0.01992 0.60382 D14 1.79072 0.00046 0.00000 -0.00658 -0.00621 1.78451 D15 0.01584 0.00003 0.00000 0.00660 0.00667 0.02251 D16 -2.67700 -0.00043 0.00000 -0.02750 -0.02772 -2.70472 D17 1.08878 0.00043 0.00000 0.05901 0.05900 1.14778 D18 -1.15296 0.00106 0.00000 0.06756 0.06741 -1.08554 D19 -3.08949 0.00152 0.00000 0.06854 0.06853 -3.02096 D20 -1.03047 0.00010 0.00000 0.06509 0.06515 -0.96531 D21 3.01098 0.00073 0.00000 0.07364 0.07357 3.08455 D22 1.07445 0.00119 0.00000 0.07462 0.07469 1.14913 D23 -3.08648 0.00032 0.00000 0.06194 0.06182 -3.02467 D24 0.95496 0.00094 0.00000 0.07049 0.07023 1.02519 D25 -0.98157 0.00140 0.00000 0.07147 0.07135 -0.91022 D26 2.70029 -0.00060 0.00000 0.00425 0.00412 2.70441 D27 -1.57230 -0.00036 0.00000 0.00642 0.00631 -1.56599 D28 0.53248 -0.00034 0.00000 0.01155 0.01155 0.54403 D29 -0.82907 0.00000 0.00000 0.00676 0.00677 -0.82229 D30 1.18153 0.00024 0.00000 0.00893 0.00896 1.19049 D31 -2.99688 0.00026 0.00000 0.01406 0.01420 -2.98268 D32 0.99699 -0.00039 0.00000 -0.01030 -0.01001 0.98697 D33 3.00758 -0.00014 0.00000 -0.00813 -0.00782 2.99976 D34 -1.17083 -0.00012 0.00000 -0.00300 -0.00258 -1.17341 D35 1.90040 0.00033 0.00000 -0.05438 -0.05469 1.84572 D36 0.13069 -0.00012 0.00000 -0.07302 -0.07315 0.05754 D37 -1.80526 0.00132 0.00000 -0.01050 -0.01057 -1.81583 D38 0.08595 -0.00009 0.00000 -0.04126 -0.04128 0.04468 D39 -1.68376 -0.00054 0.00000 -0.05990 -0.05973 -1.74350 D40 2.66348 0.00090 0.00000 0.00262 0.00284 2.66632 D41 -2.57156 -0.00045 0.00000 -0.03616 -0.03636 -2.60793 D42 1.94191 -0.00090 0.00000 -0.05480 -0.05482 1.88709 D43 0.00596 0.00054 0.00000 0.00772 0.00775 0.01371 D44 1.89392 -0.00077 0.00000 0.02126 0.02042 1.91434 D45 -1.27777 0.00020 0.00000 0.05092 0.05016 -1.22761 D46 -2.73375 -0.00007 0.00000 0.02772 0.02776 -2.70598 D47 0.37775 0.00090 0.00000 0.05739 0.05750 0.43525 D48 -0.04199 -0.00032 0.00000 0.01888 0.01911 -0.02288 D49 3.06950 0.00066 0.00000 0.04855 0.04885 3.11835 D50 0.92039 0.00000 0.00000 0.06464 0.06492 0.98532 D51 3.03602 -0.00011 0.00000 0.06592 0.06616 3.10218 D52 -1.18463 -0.00056 0.00000 0.06400 0.06420 -1.12043 D53 -1.29549 0.00021 0.00000 0.04786 0.04811 -1.24738 D54 0.82014 0.00010 0.00000 0.04913 0.04934 0.86949 D55 2.88268 -0.00036 0.00000 0.04721 0.04738 2.93006 D56 2.88074 0.00061 0.00000 0.05478 0.05461 2.93534 D57 -1.28682 0.00050 0.00000 0.05605 0.05584 -1.23098 D58 0.77571 0.00005 0.00000 0.05414 0.05388 0.82960 D59 0.03206 -0.00060 0.00000 -0.03216 -0.03238 -0.00032 D60 -3.08082 -0.00057 0.00000 -0.05351 -0.05387 -3.13469 D61 2.64699 0.00020 0.00000 0.01279 0.01277 2.65976 D62 -0.46589 0.00022 0.00000 -0.00856 -0.00872 -0.47461 D63 -1.93549 -0.00127 0.00000 -0.02579 -0.02503 -1.96052 D64 1.23482 -0.00124 0.00000 -0.04714 -0.04652 1.18830 D65 -0.63883 0.00034 0.00000 0.03617 0.03619 -0.60264 D66 -2.80841 0.00047 0.00000 0.04028 0.04044 -2.76797 D67 1.46360 0.00027 0.00000 0.03700 0.03712 1.50073 D68 1.12813 0.00005 0.00000 0.00375 0.00341 1.13153 D69 -1.04145 0.00018 0.00000 0.00786 0.00766 -1.03379 D70 -3.05263 -0.00001 0.00000 0.00457 0.00434 -3.04829 D71 2.93401 -0.00012 0.00000 0.00173 0.00164 2.93564 D72 0.76442 0.00001 0.00000 0.00583 0.00589 0.77032 D73 -1.24675 -0.00019 0.00000 0.00255 0.00257 -1.24418 D74 0.07067 -0.00039 0.00000 -0.03188 -0.03179 0.03889 D75 2.24778 -0.00111 0.00000 -0.04169 -0.04172 2.20606 D76 -2.01169 -0.00040 0.00000 -0.03442 -0.03441 -2.04610 D77 -2.10006 0.00038 0.00000 -0.02331 -0.02317 -2.12322 D78 0.07705 -0.00033 0.00000 -0.03312 -0.03310 0.04395 D79 2.10076 0.00038 0.00000 -0.02584 -0.02579 2.07497 D80 2.15614 0.00007 0.00000 -0.02469 -0.02459 2.13155 D81 -1.94994 -0.00065 0.00000 -0.03450 -0.03452 -1.98446 D82 0.07377 0.00006 0.00000 -0.02722 -0.02721 0.04656 D83 -0.05855 0.00046 0.00000 0.04444 0.04453 -0.01402 D84 3.06031 0.00044 0.00000 0.06142 0.06156 3.12187 D85 0.06198 -0.00012 0.00000 -0.03910 -0.03939 0.02259 D86 -3.05593 -0.00089 0.00000 -0.06234 -0.06279 -3.11871 Item Value Threshold Converged? Maximum Force 0.006003 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.240370 0.001800 NO RMS Displacement 0.046110 0.001200 NO Predicted change in Energy=-8.501570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590943 0.884108 0.095470 2 6 0 -0.564896 -0.512458 0.052133 3 1 0 -1.221039 1.450877 -0.604935 4 1 0 -1.171826 -1.057092 -0.685068 5 6 0 0.345932 1.534215 0.897624 6 1 0 0.480488 2.626046 0.824567 7 6 0 1.986622 0.949306 -0.396260 8 1 0 1.578332 1.567552 -1.199103 9 6 0 2.044581 -0.457365 -0.384970 10 1 0 1.725943 -1.121748 -1.191998 11 6 0 0.391096 -1.174953 0.820281 12 1 0 0.566298 -2.254288 0.682909 13 6 0 0.793116 0.910155 2.173871 14 1 0 1.816028 1.285814 2.450636 15 1 0 0.097200 1.264287 2.985115 16 6 0 0.790338 -0.611627 2.140347 17 1 0 1.797538 -1.006604 2.444322 18 1 0 0.055604 -0.995446 2.902907 19 6 0 3.196499 -0.836787 0.478736 20 6 0 3.112822 1.439608 0.443653 21 8 0 3.809794 0.333497 0.969864 22 8 0 3.699511 -1.892552 0.827764 23 8 0 3.537541 2.540470 0.755845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397481 0.000000 3 H 1.099462 2.171854 0.000000 4 H 2.171387 1.099297 2.509732 0.000000 5 C 1.394211 2.394438 2.172562 3.394609 0.000000 6 H 2.171151 3.397012 2.513900 4.309831 1.102514 7 C 2.624860 2.974569 3.253339 3.752977 2.169820 8 H 2.617015 3.238126 2.864110 3.836190 2.432321 9 C 2.996056 2.646406 3.788673 3.285575 2.914934 10 H 3.324002 2.677133 3.955724 2.942486 3.650355 11 C 2.393633 1.393870 3.394879 2.173176 2.710647 12 H 3.396147 2.170587 4.310611 2.515097 3.800975 13 C 2.497209 2.893061 3.474330 3.988056 1.489373 14 H 3.391414 3.828238 4.311327 4.924340 2.152843 15 H 2.994683 3.492503 3.828973 4.524320 2.119516 16 C 2.885599 2.491412 3.979464 3.468644 2.519225 17 H 3.846652 3.398211 4.944592 4.314249 3.309863 18 H 3.439832 2.957230 4.463101 3.792617 3.241085 19 C 4.177689 3.799379 5.091404 4.526062 3.731334 20 C 3.761341 4.182040 4.458925 5.085836 2.805480 21 O 4.520423 4.549262 5.388675 5.430384 3.666781 22 O 5.162760 4.548784 6.119066 5.168808 4.795217 23 O 4.497112 5.161935 5.067842 6.098920 3.349481 6 7 8 9 10 6 H 0.000000 7 C 2.563263 0.000000 8 H 2.533952 1.092468 0.000000 9 C 3.662893 1.407909 2.231701 0.000000 10 H 4.434372 2.233924 2.693357 1.092808 0.000000 11 C 3.802052 2.922012 3.606768 2.168311 2.415350 12 H 4.883143 3.666734 4.378657 2.560199 2.478447 13 C 2.205139 2.834002 3.525009 3.159738 4.040776 14 H 2.494793 2.871787 3.668307 3.336401 4.367294 15 H 2.582492 3.886236 4.448978 4.256036 5.078803 16 C 3.508534 3.209670 4.064687 2.823853 3.498586 17 H 4.189794 3.454018 4.466416 2.892677 3.638846 18 H 4.197050 4.288985 5.070911 3.880166 4.424277 19 C 4.414468 2.327992 3.348799 1.488914 2.243900 20 C 2.912372 1.488011 2.251595 2.329433 3.340558 21 O 4.044895 2.359973 3.347647 2.361571 3.336738 22 O 5.547959 3.536719 4.536509 2.503854 2.927208 23 O 3.059023 2.502898 2.933751 3.537994 4.526348 11 12 13 14 15 11 C 0.000000 12 H 1.102058 0.000000 13 C 2.518234 3.505441 0.000000 14 H 3.277783 4.149579 1.124307 0.000000 15 H 3.274564 4.230907 1.125977 1.800139 0.000000 16 C 1.489733 2.207409 1.522154 2.179128 2.170973 17 H 2.154977 2.485003 2.180819 2.292502 2.888001 18 H 2.117098 2.602668 2.169500 2.916811 2.261610 19 C 2.846278 2.994821 3.420752 3.209288 4.505786 20 C 3.792831 4.492982 2.941939 2.394433 3.947624 21 O 3.739691 4.159236 3.298866 2.659831 4.325617 22 O 3.385353 3.157351 4.256091 4.035249 5.253232 23 O 4.869151 5.641215 3.492935 2.722148 4.293511 16 17 18 19 20 16 C 0.000000 17 H 1.123770 0.000000 18 H 1.126343 1.801321 0.000000 19 C 2.932791 2.418566 3.970768 0.000000 20 C 3.532742 3.422952 4.617791 2.278202 0.000000 21 O 3.373486 2.831797 4.426814 1.409575 1.409308 22 O 3.439031 2.648710 4.288249 1.220444 3.405148 23 O 4.404507 4.296545 5.407075 3.405725 1.220553 21 22 23 21 O 0.000000 22 O 2.233305 0.000000 23 O 2.233978 4.436563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.277928 -0.798695 -0.619173 2 6 0 2.335627 0.595635 -0.693112 3 1 0 2.866794 -1.417451 -1.311411 4 1 0 2.967956 1.086601 -1.446482 5 6 0 1.310466 -1.373598 0.203827 6 1 0 1.109817 -2.456638 0.155835 7 6 0 -0.302971 -0.718776 -1.090835 8 1 0 0.060531 -1.377724 -1.882756 9 6 0 -0.276053 0.688743 -1.110155 10 1 0 0.075133 1.315108 -1.933905 11 6 0 1.427804 1.331054 0.067080 12 1 0 1.316730 2.415780 -0.092803 13 6 0 0.912513 -0.696284 1.469177 14 1 0 -0.128768 -1.003449 1.761494 15 1 0 1.592715 -1.074188 2.283018 16 6 0 1.006604 0.821476 1.402079 17 1 0 0.027624 1.283001 1.704489 18 1 0 1.769559 1.176611 2.150696 19 6 0 -1.395667 1.155561 -0.246783 20 6 0 -1.449467 -1.121959 -0.232251 21 8 0 -2.074100 0.035306 0.274425 22 8 0 -1.831233 2.247052 0.082477 23 8 0 -1.937015 -2.188181 0.107184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215711 0.8824756 0.6762346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7532682706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.011929 0.004776 0.001320 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503081526410E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.000143065 -0.000843551 0.000201751 2 6 -0.000188331 0.001013614 -0.000431292 3 1 -0.000030913 -0.000013525 -0.000006940 4 1 0.000001961 -0.000050034 -0.000073663 5 6 -0.000620453 0.000488231 -0.000384478 6 1 0.000150599 -0.000037632 -0.000049927 7 6 0.000050690 0.001900317 0.000119140 8 1 0.000439771 0.000284113 -0.000020315 9 6 0.000387268 -0.002566521 -0.000507314 10 1 -0.000612155 0.000149060 -0.000011247 11 6 0.000216340 -0.000166775 0.000496704 12 1 0.000175153 -0.000063326 0.000128570 13 6 0.000217908 -0.000156517 0.000185067 14 1 -0.000160173 0.000052852 0.000360893 15 1 -0.000109311 -0.000081483 -0.000073963 16 6 -0.000330952 0.000034846 0.000234683 17 1 0.000003006 0.000075261 0.000055717 18 1 0.000141609 -0.000102101 0.000058248 19 6 0.000369577 -0.000339274 -0.000189517 20 6 -0.000030769 0.000686824 0.000032784 21 8 0.000016677 -0.000063262 -0.000177865 22 8 0.000046242 -0.000252032 0.000086504 23 8 0.000009318 0.000050913 -0.000033541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566521 RMS 0.000479533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172809 RMS 0.000257649 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06908 0.00113 0.00277 0.00645 0.00811 Eigenvalues --- 0.01024 0.01195 0.01467 0.01817 0.02204 Eigenvalues --- 0.02388 0.02500 0.02943 0.03034 0.03237 Eigenvalues --- 0.03389 0.03549 0.03649 0.03745 0.03815 Eigenvalues --- 0.03992 0.04057 0.04287 0.04471 0.05366 Eigenvalues --- 0.06396 0.06704 0.07000 0.07223 0.07853 Eigenvalues --- 0.08368 0.09940 0.10010 0.10510 0.10819 Eigenvalues --- 0.13240 0.14888 0.16191 0.16888 0.20264 Eigenvalues --- 0.27840 0.29142 0.29363 0.29673 0.30154 Eigenvalues --- 0.32230 0.32236 0.32326 0.32943 0.33311 Eigenvalues --- 0.33807 0.34361 0.36325 0.36797 0.37345 Eigenvalues --- 0.38303 0.38731 0.41250 0.44980 0.57013 Eigenvalues --- 0.70215 1.18805 1.19594 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 D40 1 -0.63081 -0.56091 -0.12615 0.12219 -0.11756 D41 R10 D13 D7 D28 1 0.11452 0.11123 0.10522 -0.10473 0.10412 RFO step: Lambda0=4.023297981D-07 Lambda=-4.37286290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06052442 RMS(Int)= 0.00130828 Iteration 2 RMS(Cart)= 0.00169519 RMS(Int)= 0.00040821 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00040821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64086 -0.00056 0.00000 -0.00437 -0.00429 2.63657 R2 2.07768 0.00002 0.00000 0.00014 0.00014 2.07783 R3 2.63468 0.00013 0.00000 0.00155 0.00163 2.63631 R4 2.07737 0.00007 0.00000 0.00065 0.00065 2.07802 R5 2.63403 0.00061 0.00000 0.00553 0.00552 2.63955 R6 2.08345 -0.00002 0.00000 -0.00090 -0.00090 2.08255 R7 4.10037 0.00057 0.00000 0.00970 0.00964 4.11001 R8 2.81451 0.00060 0.00000 0.00301 0.00306 2.81757 R9 2.06447 0.00001 0.00000 -0.00005 -0.00005 2.06441 R10 2.66056 0.00217 0.00000 0.02005 0.01979 2.68036 R11 2.81193 0.00002 0.00000 -0.00020 -0.00019 2.81174 R12 2.06511 0.00010 0.00000 -0.00136 -0.00136 2.06375 R13 4.09751 0.00021 0.00000 -0.00553 -0.00562 4.09190 R14 2.81364 0.00019 0.00000 -0.00279 -0.00280 2.81084 R15 2.08259 0.00007 0.00000 0.00041 0.00041 2.08300 R16 2.81519 0.00021 0.00000 -0.00058 -0.00049 2.81469 R17 2.12463 -0.00004 0.00000 -0.00121 -0.00121 2.12343 R18 2.12779 -0.00001 0.00000 0.00068 0.00068 2.12846 R19 2.87645 0.00010 0.00000 -0.00059 -0.00043 2.87603 R20 2.12362 -0.00001 0.00000 0.00075 0.00075 2.12437 R21 2.12848 -0.00002 0.00000 -0.00063 -0.00063 2.12785 R22 2.66371 0.00041 0.00000 -0.00095 -0.00095 2.66276 R23 2.30630 0.00026 0.00000 0.00048 0.00048 2.30678 R24 2.66321 0.00048 0.00000 0.00060 0.00061 2.66382 R25 2.30651 0.00004 0.00000 0.00006 0.00006 2.30657 A1 2.10144 -0.00007 0.00000 0.00069 0.00073 2.10217 A2 2.06156 0.00012 0.00000 -0.00053 -0.00070 2.06086 A3 2.10744 -0.00004 0.00000 -0.00005 0.00004 2.10748 A4 2.10090 -0.00005 0.00000 0.00098 0.00105 2.10195 A5 2.06085 0.00017 0.00000 0.00099 0.00071 2.06156 A6 2.10919 -0.00010 0.00000 -0.00301 -0.00287 2.10631 A7 2.10094 0.00017 0.00000 0.00467 0.00464 2.10558 A8 1.61013 -0.00015 0.00000 0.01210 0.01199 1.62212 A9 2.09370 -0.00022 0.00000 -0.00792 -0.00796 2.08574 A10 1.70637 -0.00018 0.00000 -0.00815 -0.00753 1.69884 A11 2.02093 0.00002 0.00000 0.00036 0.00048 2.02141 A12 1.74264 0.00043 0.00000 0.00324 0.00256 1.74520 A13 1.57387 -0.00005 0.00000 -0.01519 -0.01433 1.55954 A14 1.87096 -0.00031 0.00000 0.00070 -0.00117 1.86979 A15 1.71820 0.00045 0.00000 0.04374 0.04452 1.76272 A16 2.19777 0.00019 0.00000 0.00143 0.00148 2.19925 A17 2.10738 -0.00020 0.00000 -0.00890 -0.00912 2.09826 A18 1.86871 -0.00003 0.00000 -0.00485 -0.00491 1.86380 A19 2.20124 0.00004 0.00000 -0.00739 -0.00731 2.19393 A20 1.87939 -0.00018 0.00000 -0.00186 -0.00378 1.87560 A21 1.86618 -0.00016 0.00000 0.00014 0.00017 1.86635 A22 1.55774 -0.00006 0.00000 0.00887 0.00973 1.56747 A23 2.09329 0.00011 0.00000 0.01760 0.01743 2.11072 A24 1.75503 0.00030 0.00000 -0.02833 -0.02750 1.72753 A25 1.63023 -0.00028 0.00000 -0.02068 -0.02109 1.60913 A26 2.10114 0.00013 0.00000 0.00149 0.00134 2.10248 A27 2.08565 -0.00016 0.00000 0.00411 0.00419 2.08984 A28 1.70480 -0.00026 0.00000 -0.00835 -0.00773 1.69707 A29 1.73456 0.00064 0.00000 0.02082 0.02040 1.75496 A30 2.02438 0.00000 0.00000 -0.00202 -0.00191 2.02248 A31 1.92209 0.00013 0.00000 0.00515 0.00535 1.92744 A32 1.87552 -0.00008 0.00000 -0.00517 -0.00495 1.87057 A33 1.98175 0.00009 0.00000 -0.00002 -0.00073 1.98102 A34 1.85446 -0.00004 0.00000 -0.00077 -0.00087 1.85359 A35 1.91891 -0.00007 0.00000 0.00232 0.00232 1.92123 A36 1.90622 -0.00004 0.00000 -0.00182 -0.00142 1.90480 A37 1.98019 -0.00008 0.00000 0.00104 0.00041 1.98060 A38 1.92514 0.00013 0.00000 -0.00103 -0.00080 1.92435 A39 1.87155 -0.00002 0.00000 0.00206 0.00221 1.87376 A40 1.92175 -0.00003 0.00000 -0.00257 -0.00260 1.91916 A41 1.90388 0.00006 0.00000 0.00250 0.00290 1.90678 A42 1.85641 -0.00006 0.00000 -0.00202 -0.00211 1.85431 A43 1.90409 -0.00021 0.00000 -0.00030 -0.00037 1.90372 A44 2.35352 0.00005 0.00000 -0.00052 -0.00050 2.35302 A45 2.02555 0.00016 0.00000 0.00087 0.00089 2.02644 A46 1.90333 -0.00024 0.00000 0.00135 0.00130 1.90464 A47 2.35312 0.00008 0.00000 0.00018 0.00019 2.35331 A48 2.02673 0.00016 0.00000 -0.00153 -0.00152 2.02521 A49 1.88215 0.00064 0.00000 0.00406 0.00402 1.88617 D1 0.00353 0.00002 0.00000 -0.00589 -0.00587 -0.00234 D2 2.97900 0.00011 0.00000 -0.01318 -0.01348 2.96552 D3 -2.96848 -0.00004 0.00000 -0.00664 -0.00633 -2.97482 D4 0.00699 0.00006 0.00000 -0.01393 -0.01394 -0.00695 D5 2.95021 0.00003 0.00000 -0.00086 -0.00109 2.94912 D6 1.19858 0.00030 0.00000 0.00068 -0.00027 1.19831 D7 -0.59425 -0.00008 0.00000 -0.00900 -0.00898 -0.60323 D8 -0.02120 -0.00002 0.00000 -0.00169 -0.00162 -0.02282 D9 -1.77283 0.00025 0.00000 -0.00015 -0.00080 -1.77363 D10 2.71753 -0.00013 0.00000 -0.00983 -0.00952 2.70801 D11 -1.19013 -0.00047 0.00000 -0.01344 -0.01261 -1.20274 D12 -2.95213 -0.00002 0.00000 0.00868 0.00901 -2.94313 D13 0.60382 0.00008 0.00000 -0.00069 -0.00063 0.60319 D14 1.78451 -0.00036 0.00000 -0.02037 -0.01984 1.76467 D15 0.02251 0.00009 0.00000 0.00175 0.00177 0.02428 D16 -2.70472 0.00018 0.00000 -0.00762 -0.00787 -2.71259 D17 1.14778 0.00024 0.00000 0.07745 0.07747 1.22525 D18 -1.08554 0.00013 0.00000 0.08174 0.08172 -1.00382 D19 -3.02096 0.00007 0.00000 0.06983 0.06971 -2.95125 D20 -0.96531 0.00012 0.00000 0.07153 0.07157 -0.89375 D21 3.08455 0.00001 0.00000 0.07582 0.07582 -3.12282 D22 1.14913 -0.00005 0.00000 0.06391 0.06380 1.21293 D23 -3.02467 0.00004 0.00000 0.07255 0.07246 -2.95221 D24 1.02519 -0.00007 0.00000 0.07684 0.07671 1.10190 D25 -0.91022 -0.00013 0.00000 0.06493 0.06470 -0.84553 D26 2.70441 0.00014 0.00000 0.05577 0.05551 2.75991 D27 -1.56599 0.00011 0.00000 0.05467 0.05450 -1.51149 D28 0.54403 0.00006 0.00000 0.04877 0.04884 0.59287 D29 -0.82229 0.00008 0.00000 0.04906 0.04904 -0.77326 D30 1.19049 0.00005 0.00000 0.04796 0.04803 1.23853 D31 -2.98268 -0.00001 0.00000 0.04206 0.04237 -2.94030 D32 0.98697 0.00011 0.00000 0.04154 0.04191 1.02888 D33 2.99976 0.00008 0.00000 0.04045 0.04090 3.04067 D34 -1.17341 0.00003 0.00000 0.03454 0.03524 -1.13816 D35 1.84572 -0.00043 0.00000 -0.09110 -0.09141 1.75431 D36 0.05754 -0.00023 0.00000 -0.09778 -0.09769 -0.04014 D37 -1.81583 -0.00042 0.00000 -0.06506 -0.06523 -1.88106 D38 0.04468 -0.00021 0.00000 -0.07220 -0.07218 -0.02750 D39 -1.74350 0.00000 0.00000 -0.07888 -0.07845 -1.82195 D40 2.66632 -0.00020 0.00000 -0.04616 -0.04600 2.62032 D41 -2.60793 -0.00007 0.00000 -0.04376 -0.04391 -2.65183 D42 1.88709 0.00014 0.00000 -0.05044 -0.05018 1.83690 D43 0.01371 -0.00005 0.00000 -0.01772 -0.01773 -0.00401 D44 1.91434 -0.00007 0.00000 0.03495 0.03369 1.94803 D45 -1.22761 -0.00014 0.00000 0.02684 0.02580 -1.20181 D46 -2.70598 0.00011 0.00000 0.04191 0.04172 -2.66427 D47 0.43525 0.00003 0.00000 0.03380 0.03383 0.46908 D48 -0.02288 0.00010 0.00000 0.01866 0.01890 -0.00398 D49 3.11835 0.00003 0.00000 0.01055 0.01102 3.12936 D50 0.98532 0.00011 0.00000 0.08730 0.08713 1.07245 D51 3.10218 0.00015 0.00000 0.08354 0.08359 -3.09742 D52 -1.12043 0.00024 0.00000 0.08429 0.08446 -1.03597 D53 -1.24738 0.00013 0.00000 0.09218 0.09204 -1.15534 D54 0.86949 0.00017 0.00000 0.08843 0.08849 0.95798 D55 2.93006 0.00026 0.00000 0.08918 0.08937 3.01943 D56 2.93534 0.00000 0.00000 0.07502 0.07494 3.01028 D57 -1.23098 0.00004 0.00000 0.07126 0.07139 -1.15958 D58 0.82960 0.00013 0.00000 0.07202 0.07227 0.90186 D59 -0.00032 0.00000 0.00000 0.01133 0.01109 0.01077 D60 -3.13469 -0.00004 0.00000 0.00146 0.00094 -3.13375 D61 2.65976 -0.00001 0.00000 0.02699 0.02729 2.68704 D62 -0.47461 -0.00005 0.00000 0.01712 0.01714 -0.45748 D63 -1.96052 0.00013 0.00000 0.02480 0.02608 -1.93444 D64 1.18830 0.00009 0.00000 0.01493 0.01593 1.20423 D65 -0.60264 0.00001 0.00000 0.04120 0.04112 -0.56152 D66 -2.76797 0.00001 0.00000 0.04461 0.04485 -2.72312 D67 1.50073 0.00003 0.00000 0.04639 0.04654 1.54726 D68 1.13153 0.00002 0.00000 0.03042 0.02965 1.16118 D69 -1.03379 0.00002 0.00000 0.03383 0.03338 -1.00042 D70 -3.04829 0.00004 0.00000 0.03560 0.03506 -3.01323 D71 2.93564 0.00007 0.00000 0.03150 0.03125 2.96689 D72 0.77032 0.00007 0.00000 0.03491 0.03497 0.80529 D73 -1.24418 0.00009 0.00000 0.03668 0.03666 -1.20752 D74 0.03889 0.00000 0.00000 -0.06036 -0.06041 -0.02153 D75 2.20606 0.00009 0.00000 -0.06293 -0.06316 2.14290 D76 -2.04610 0.00003 0.00000 -0.06537 -0.06550 -2.11160 D77 -2.12322 -0.00019 0.00000 -0.06889 -0.06871 -2.19193 D78 0.04395 -0.00010 0.00000 -0.07146 -0.07145 -0.02751 D79 2.07497 -0.00016 0.00000 -0.07390 -0.07380 2.00118 D80 2.13155 -0.00007 0.00000 -0.06823 -0.06816 2.06339 D81 -1.98446 0.00002 0.00000 -0.07079 -0.07090 -2.05537 D82 0.04656 -0.00004 0.00000 -0.07324 -0.07325 -0.02668 D83 -0.01402 0.00006 0.00000 0.00035 0.00075 -0.01327 D84 3.12187 0.00009 0.00000 0.00813 0.00876 3.13063 D85 0.02259 -0.00009 0.00000 -0.01134 -0.01184 0.01075 D86 -3.11871 -0.00003 0.00000 -0.00494 -0.00562 -3.12433 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.236450 0.001800 NO RMS Displacement 0.060504 0.001200 NO Predicted change in Energy=-2.696744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599391 0.859823 0.079337 2 6 0 -0.548418 -0.534402 0.067100 3 1 0 -1.230569 1.400612 -0.640487 4 1 0 -1.140718 -1.107055 -0.661228 5 6 0 0.316697 1.543396 0.879177 6 1 0 0.437853 2.634890 0.787227 7 6 0 2.003469 0.970632 -0.368633 8 1 0 1.631465 1.632673 -1.153962 9 6 0 2.026808 -0.446813 -0.414663 10 1 0 1.652474 -1.064113 -1.234100 11 6 0 0.422013 -1.164561 0.849521 12 1 0 0.622775 -2.241849 0.730519 13 6 0 0.743027 0.949927 2.178828 14 1 0 1.729697 1.379962 2.501602 15 1 0 -0.008512 1.271398 2.953733 16 6 0 0.817715 -0.570004 2.156598 17 1 0 1.851680 -0.907599 2.440677 18 1 0 0.123993 -0.987271 2.939244 19 6 0 3.185139 -0.887969 0.407596 20 6 0 3.145485 1.391687 0.487161 21 8 0 3.828153 0.245744 0.943055 22 8 0 3.668766 -1.969241 0.702640 23 8 0 3.596979 2.465146 0.852766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395210 0.000000 3 H 1.099538 2.170320 0.000000 4 H 2.170272 1.099642 2.509361 0.000000 5 C 1.395075 2.392727 2.173430 3.394377 0.000000 6 H 2.174361 3.396429 2.519016 4.311851 1.102040 7 C 2.643451 2.994515 3.273803 3.779988 2.174923 8 H 2.663652 3.307431 2.916975 3.928600 2.422858 9 C 2.974602 2.621366 3.751597 3.244987 2.925651 10 H 3.239991 2.611061 3.839164 2.851657 3.612388 11 C 2.394699 1.396789 3.395771 2.174350 2.710167 12 H 3.396777 2.174210 4.310691 2.516868 3.800508 13 C 2.493606 2.886254 3.470841 3.980652 1.490991 14 H 3.400377 3.844658 4.316981 4.942472 2.157671 15 H 2.963222 3.447472 3.798491 4.472904 2.117433 16 C 2.892682 2.496715 3.987791 3.473331 2.519779 17 H 3.835031 3.396118 4.931700 4.314632 3.286614 18 H 3.480533 2.984365 4.511241 3.818015 3.268835 19 C 4.181531 3.765687 5.082771 4.461326 3.789708 20 C 3.804379 4.187027 4.519017 5.092548 2.859849 21 O 4.552609 4.531037 5.425126 5.393836 3.744103 22 O 5.158418 4.499702 6.096178 5.072932 4.858617 23 O 4.559032 5.176763 5.164131 6.123608 3.407429 6 7 8 9 10 6 H 0.000000 7 C 2.560649 0.000000 8 H 2.489450 1.092441 0.000000 9 C 3.669634 1.418384 2.242124 0.000000 10 H 4.386763 2.238842 2.698058 1.092091 0.000000 11 C 3.799995 2.923004 3.647087 2.165339 2.421900 12 H 4.880573 3.665308 4.425002 2.550471 2.511387 13 C 2.206533 2.842306 3.516100 3.213281 4.065898 14 H 2.486522 2.912173 3.665606 3.453981 4.464855 15 H 2.598480 3.895721 4.437702 4.294283 5.074586 16 C 3.505827 3.186905 4.058791 2.844023 3.526726 17 H 4.157167 3.382752 4.407143 2.897578 3.683499 18 H 4.224895 4.278769 5.088311 3.893776 4.445105 19 C 4.483552 2.335225 3.347537 1.487434 2.252833 20 C 2.994472 1.487909 2.245799 2.333411 3.350041 21 O 4.150474 2.361242 3.338636 2.359635 3.345042 22 O 5.625298 3.544531 4.535566 2.502435 2.938648 23 O 3.164361 2.502931 2.929712 3.542784 4.537816 11 12 13 14 15 11 C 0.000000 12 H 1.102277 0.000000 13 C 2.518168 3.507064 0.000000 14 H 3.303635 4.180852 1.123668 0.000000 15 H 3.247608 4.205248 1.126335 1.799327 0.000000 16 C 1.489472 2.206075 1.521928 2.180162 2.169985 17 H 2.154473 2.493005 2.179009 2.291620 2.910596 18 H 2.118298 2.588671 2.171214 2.893718 2.262599 19 C 2.811880 2.915987 3.532568 3.412724 4.620074 20 C 3.752734 4.430110 2.971312 2.462229 4.005764 21 O 3.687750 4.062972 3.397207 2.849392 4.451380 22 O 3.348207 3.058293 4.388693 4.267718 5.393657 23 O 4.822364 5.569258 3.492760 2.717173 4.340352 16 17 18 19 20 16 C 0.000000 17 H 1.124169 0.000000 18 H 1.126009 1.799950 0.000000 19 C 2.960542 2.431443 3.973628 0.000000 20 C 3.471854 3.282815 4.560874 2.281389 0.000000 21 O 3.346770 2.734870 4.384735 1.409073 1.409632 22 O 3.492900 2.729406 4.304890 1.220695 3.408240 23 O 4.316993 4.116180 5.322989 3.407517 1.220585 21 22 23 21 O 0.000000 22 O 2.233688 0.000000 23 O 2.233235 4.437509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.317928 -0.647954 -0.694874 2 6 0 2.286179 0.746333 -0.655289 3 1 0 2.928520 -1.170264 -1.445444 4 1 0 2.873268 1.337444 -1.373012 5 6 0 1.406869 -1.348232 0.096213 6 1 0 1.268887 -2.433907 -0.033259 7 6 0 -0.293826 -0.707680 -1.098618 8 1 0 0.054797 -1.345303 -1.914293 9 6 0 -0.298231 0.710684 -1.092459 10 1 0 0.069940 1.352647 -1.895575 11 6 0 1.338787 1.360147 0.167329 12 1 0 1.150959 2.443648 0.091429 13 6 0 1.012186 -0.797301 1.424278 14 1 0 0.025556 -1.225771 1.749246 15 1 0 1.772924 -1.156967 2.172975 16 6 0 0.958301 0.723278 1.458901 17 1 0 -0.065608 1.063901 1.774086 18 1 0 1.671671 1.102269 2.243353 19 6 0 -1.435395 1.136669 -0.233475 20 6 0 -1.426095 -1.144697 -0.237889 21 8 0 -2.084456 -0.007316 0.272000 22 8 0 -1.898547 2.212696 0.109676 23 8 0 -1.885887 -2.224776 0.096550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182690 0.8765683 0.6732226 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1376832007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.022115 -0.003093 -0.017029 Ang= -3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502578411172E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 -0.000007800 0.000399552 -0.000194626 2 6 0.000502088 -0.000867669 0.000476943 3 1 -0.000084834 -0.000007540 0.000120333 4 1 -0.000058010 -0.000021398 0.000194719 5 6 0.002402225 -0.000507867 0.000418120 6 1 -0.000209615 -0.000031591 -0.000106518 7 6 -0.000851788 -0.006764408 0.001103858 8 1 -0.000218288 -0.000419029 0.000009914 9 6 -0.001038845 0.007039003 0.001633334 10 1 0.000842278 -0.000107062 -0.000361389 11 6 0.000057794 0.000723186 -0.001700461 12 1 -0.000263214 -0.000119570 0.000152727 13 6 -0.000415457 0.000471098 -0.000566459 14 1 0.000332242 0.000010691 -0.000753096 15 1 -0.000012223 -0.000013956 0.000029549 16 6 0.000326492 0.000129416 -0.000209504 17 1 0.000068036 -0.000078590 -0.000244426 18 1 -0.000093010 0.000110729 0.000025305 19 6 -0.000579705 0.000429031 -0.000271346 20 6 -0.000683600 -0.000442279 -0.000321676 21 8 0.000138276 0.000025804 0.000471232 22 8 0.000020121 0.000095320 -0.000107611 23 8 -0.000173164 -0.000052872 0.000201077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039003 RMS 0.001300493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006158327 RMS 0.000661820 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 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06814 0.00104 0.00267 0.00643 0.00840 Eigenvalues --- 0.01033 0.01179 0.01473 0.01845 0.02191 Eigenvalues --- 0.02377 0.02547 0.02971 0.03054 0.03240 Eigenvalues --- 0.03400 0.03584 0.03687 0.03771 0.03857 Eigenvalues --- 0.03984 0.04057 0.04287 0.04446 0.05533 Eigenvalues --- 0.06505 0.06745 0.07000 0.07223 0.07865 Eigenvalues --- 0.08323 0.09938 0.10016 0.10478 0.10828 Eigenvalues --- 0.13253 0.14899 0.16395 0.16897 0.20833 Eigenvalues --- 0.27871 0.29208 0.29421 0.29674 0.30249 Eigenvalues --- 0.32232 0.32240 0.32326 0.33016 0.33318 Eigenvalues --- 0.33843 0.34444 0.36342 0.36804 0.37356 Eigenvalues --- 0.38311 0.38738 0.41255 0.45005 0.57127 Eigenvalues --- 0.70274 1.18808 1.19596 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D16 R10 1 -0.63526 -0.55727 -0.12708 0.12128 0.12039 D40 D41 D28 D13 D7 1 -0.11595 0.11049 0.10861 0.10757 -0.10595 RFO step: Lambda0=2.148439639D-05 Lambda=-3.93968503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01308186 RMS(Int)= 0.00007468 Iteration 2 RMS(Cart)= 0.00008962 RMS(Int)= 0.00001855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63657 0.00001 0.00000 0.00185 0.00186 2.63842 R2 2.07783 -0.00003 0.00000 -0.00004 -0.00004 2.07778 R3 2.63631 0.00000 0.00000 0.00022 0.00022 2.63653 R4 2.07802 -0.00009 0.00000 0.00009 0.00009 2.07811 R5 2.63955 -0.00116 0.00000 -0.00713 -0.00713 2.63242 R6 2.08255 -0.00005 0.00000 0.00010 0.00010 2.08266 R7 4.11001 -0.00208 0.00000 -0.01201 -0.01200 4.09801 R8 2.81757 -0.00161 0.00000 -0.00342 -0.00343 2.81413 R9 2.06441 -0.00019 0.00000 0.00117 0.00117 2.06558 R10 2.68036 -0.00616 0.00000 -0.02869 -0.02871 2.65165 R11 2.81174 -0.00043 0.00000 0.00178 0.00177 2.81351 R12 2.06375 0.00004 0.00000 0.00110 0.00110 2.06485 R13 4.09190 -0.00092 0.00000 0.02537 0.02536 4.11726 R14 2.81084 -0.00036 0.00000 0.00120 0.00120 2.81205 R15 2.08300 0.00005 0.00000 0.00008 0.00008 2.08308 R16 2.81469 -0.00023 0.00000 0.00134 0.00135 2.81604 R17 2.12343 0.00008 0.00000 0.00062 0.00062 2.12405 R18 2.12846 0.00002 0.00000 -0.00027 -0.00027 2.12820 R19 2.87603 -0.00033 0.00000 0.00085 0.00084 2.87687 R20 2.12437 0.00002 0.00000 0.00011 0.00011 2.12449 R21 2.12785 0.00003 0.00000 0.00014 0.00014 2.12799 R22 2.66276 -0.00056 0.00000 0.00201 0.00203 2.66480 R23 2.30678 -0.00010 0.00000 -0.00030 -0.00030 2.30648 R24 2.66382 -0.00060 0.00000 0.00038 0.00039 2.66421 R25 2.30657 -0.00005 0.00000 -0.00019 -0.00019 2.30638 A1 2.10217 0.00003 0.00000 -0.00138 -0.00138 2.10079 A2 2.06086 -0.00017 0.00000 0.00160 0.00160 2.06246 A3 2.10748 0.00011 0.00000 -0.00009 -0.00009 2.10739 A4 2.10195 0.00017 0.00000 -0.00077 -0.00077 2.10117 A5 2.06156 -0.00031 0.00000 0.00070 0.00069 2.06225 A6 2.10631 0.00010 0.00000 0.00104 0.00104 2.10736 A7 2.10558 -0.00034 0.00000 -0.00375 -0.00376 2.10182 A8 1.62212 0.00035 0.00000 0.00467 0.00468 1.62680 A9 2.08574 0.00045 0.00000 0.00076 0.00077 2.08651 A10 1.69884 0.00047 0.00000 0.00089 0.00092 1.69976 A11 2.02141 -0.00003 0.00000 0.00418 0.00418 2.02559 A12 1.74520 -0.00106 0.00000 -0.00902 -0.00903 1.73617 A13 1.55954 -0.00001 0.00000 -0.00278 -0.00284 1.55670 A14 1.86979 0.00108 0.00000 0.01079 0.01080 1.88059 A15 1.76272 -0.00137 0.00000 -0.01805 -0.01806 1.74466 A16 2.19925 -0.00057 0.00000 0.00298 0.00298 2.20222 A17 2.09826 0.00006 0.00000 -0.00381 -0.00389 2.09436 A18 1.86380 0.00059 0.00000 0.00511 0.00515 1.86896 A19 2.19393 -0.00031 0.00000 0.00642 0.00643 2.20036 A20 1.87560 0.00031 0.00000 -0.00334 -0.00336 1.87225 A21 1.86635 0.00056 0.00000 0.00361 0.00358 1.86992 A22 1.56747 0.00035 0.00000 0.00315 0.00314 1.57060 A23 2.11072 -0.00027 0.00000 -0.00751 -0.00752 2.10321 A24 1.72753 -0.00074 0.00000 -0.00661 -0.00658 1.72095 A25 1.60913 0.00069 0.00000 0.00238 0.00235 1.61149 A26 2.10248 -0.00023 0.00000 0.00350 0.00349 2.10597 A27 2.08984 0.00035 0.00000 0.00100 0.00099 2.09083 A28 1.69707 0.00065 0.00000 0.00575 0.00574 1.70281 A29 1.75496 -0.00148 0.00000 -0.01504 -0.01503 1.73993 A30 2.02248 -0.00008 0.00000 -0.00178 -0.00178 2.02069 A31 1.92744 -0.00035 0.00000 -0.00327 -0.00327 1.92417 A32 1.87057 0.00018 0.00000 0.00229 0.00229 1.87286 A33 1.98102 -0.00019 0.00000 -0.00099 -0.00101 1.98001 A34 1.85359 0.00017 0.00000 0.00289 0.00289 1.85648 A35 1.92123 0.00018 0.00000 -0.00052 -0.00053 1.92071 A36 1.90480 0.00004 0.00000 0.00000 0.00001 1.90481 A37 1.98060 -0.00004 0.00000 0.00253 0.00253 1.98313 A38 1.92435 -0.00024 0.00000 -0.00257 -0.00258 1.92177 A39 1.87376 0.00017 0.00000 0.00067 0.00068 1.87444 A40 1.91916 0.00009 0.00000 0.00075 0.00075 1.91991 A41 1.90678 -0.00004 0.00000 -0.00208 -0.00208 1.90470 A42 1.85431 0.00007 0.00000 0.00056 0.00056 1.85487 A43 1.90372 0.00017 0.00000 -0.00201 -0.00202 1.90170 A44 2.35302 -0.00008 0.00000 0.00148 0.00148 2.35450 A45 2.02644 -0.00008 0.00000 0.00053 0.00053 2.02697 A46 1.90464 0.00019 0.00000 -0.00276 -0.00279 1.90185 A47 2.35331 -0.00009 0.00000 0.00088 0.00089 2.35420 A48 2.02521 -0.00010 0.00000 0.00189 0.00190 2.02711 A49 1.88617 -0.00151 0.00000 -0.00403 -0.00403 1.88215 D1 -0.00234 -0.00006 0.00000 0.00000 0.00001 -0.00233 D2 2.96552 -0.00026 0.00000 0.00641 0.00641 2.97193 D3 -2.97482 0.00016 0.00000 -0.00085 -0.00084 -2.97566 D4 -0.00695 -0.00004 0.00000 0.00555 0.00556 -0.00140 D5 2.94912 -0.00025 0.00000 -0.00345 -0.00345 2.94567 D6 1.19831 -0.00097 0.00000 -0.00676 -0.00676 1.19155 D7 -0.60323 -0.00003 0.00000 0.00082 0.00083 -0.60240 D8 -0.02282 -0.00003 0.00000 -0.00418 -0.00417 -0.02699 D9 -1.77363 -0.00074 0.00000 -0.00748 -0.00749 -1.78112 D10 2.70801 0.00020 0.00000 0.00010 0.00010 2.70812 D11 -1.20274 0.00113 0.00000 0.00642 0.00643 -1.19631 D12 -2.94313 -0.00001 0.00000 -0.00223 -0.00221 -2.94533 D13 0.60319 -0.00012 0.00000 -0.00951 -0.00950 0.59369 D14 1.76467 0.00093 0.00000 0.01265 0.01266 1.77733 D15 0.02428 -0.00021 0.00000 0.00401 0.00402 0.02830 D16 -2.71259 -0.00032 0.00000 -0.00327 -0.00327 -2.71586 D17 1.22525 -0.00029 0.00000 0.00575 0.00573 1.23098 D18 -1.00382 0.00008 0.00000 0.00120 0.00118 -1.00264 D19 -2.95125 -0.00036 0.00000 -0.00061 -0.00054 -2.95179 D20 -0.89375 -0.00007 0.00000 0.00859 0.00857 -0.88518 D21 -3.12282 0.00030 0.00000 0.00404 0.00402 -3.11881 D22 1.21293 -0.00015 0.00000 0.00224 0.00230 1.21523 D23 -2.95221 0.00009 0.00000 0.00615 0.00612 -2.94609 D24 1.10190 0.00045 0.00000 0.00160 0.00157 1.10347 D25 -0.84553 0.00001 0.00000 -0.00021 -0.00015 -0.84567 D26 2.75991 -0.00024 0.00000 -0.00977 -0.00977 2.75014 D27 -1.51149 -0.00012 0.00000 -0.00676 -0.00676 -1.51824 D28 0.59287 -0.00006 0.00000 -0.00580 -0.00580 0.58707 D29 -0.77326 -0.00010 0.00000 -0.00747 -0.00746 -0.78071 D30 1.23853 0.00002 0.00000 -0.00445 -0.00444 1.23408 D31 -2.94030 0.00008 0.00000 -0.00350 -0.00348 -2.94378 D32 1.02888 -0.00014 0.00000 -0.01007 -0.01006 1.01882 D33 3.04067 -0.00002 0.00000 -0.00705 -0.00705 3.03362 D34 -1.13816 0.00004 0.00000 -0.00610 -0.00609 -1.14425 D35 1.75431 0.00085 0.00000 0.00934 0.00931 1.76362 D36 -0.04014 0.00029 0.00000 0.00475 0.00475 -0.03539 D37 -1.88106 0.00077 0.00000 0.01204 0.01203 -1.86903 D38 -0.02750 0.00026 0.00000 0.00288 0.00286 -0.02463 D39 -1.82195 -0.00030 0.00000 -0.00171 -0.00170 -1.82365 D40 2.62032 0.00017 0.00000 0.00558 0.00558 2.62590 D41 -2.65183 0.00000 0.00000 -0.00437 -0.00438 -2.65621 D42 1.83690 -0.00056 0.00000 -0.00896 -0.00895 1.82795 D43 -0.00401 -0.00008 0.00000 -0.00167 -0.00166 -0.00568 D44 1.94803 0.00075 0.00000 0.00413 0.00407 1.95210 D45 -1.20181 0.00074 0.00000 0.00470 0.00466 -1.19715 D46 -2.66427 -0.00007 0.00000 -0.01105 -0.01104 -2.67531 D47 0.46908 -0.00008 0.00000 -0.01048 -0.01046 0.45862 D48 -0.00398 -0.00008 0.00000 -0.00211 -0.00212 -0.00610 D49 3.12936 -0.00008 0.00000 -0.00154 -0.00154 3.12783 D50 1.07245 -0.00016 0.00000 -0.00605 -0.00606 1.06639 D51 -3.09742 -0.00019 0.00000 -0.00139 -0.00138 -3.09880 D52 -1.03597 -0.00045 0.00000 -0.00531 -0.00532 -1.04130 D53 -1.15534 -0.00004 0.00000 -0.01340 -0.01340 -1.16874 D54 0.95798 -0.00007 0.00000 -0.00874 -0.00873 0.94925 D55 3.01943 -0.00033 0.00000 -0.01265 -0.01267 3.00676 D56 3.01028 0.00025 0.00000 -0.00573 -0.00573 3.00455 D57 -1.15958 0.00021 0.00000 -0.00107 -0.00106 -1.16064 D58 0.90186 -0.00005 0.00000 -0.00498 -0.00500 0.89686 D59 0.01077 0.00021 0.00000 0.00492 0.00492 0.01569 D60 -3.13375 0.00012 0.00000 0.00283 0.00283 -3.13092 D61 2.68704 0.00010 0.00000 0.01202 0.01198 2.69903 D62 -0.45748 0.00001 0.00000 0.00992 0.00989 -0.44758 D63 -1.93444 0.00000 0.00000 0.01007 0.01010 -1.92433 D64 1.20423 -0.00009 0.00000 0.00798 0.00801 1.21224 D65 -0.56152 -0.00007 0.00000 0.00437 0.00437 -0.55714 D66 -2.72312 0.00003 0.00000 0.00350 0.00351 -2.71961 D67 1.54726 -0.00003 0.00000 0.00380 0.00380 1.55106 D68 1.16118 -0.00006 0.00000 -0.00165 -0.00168 1.15950 D69 -1.00042 0.00004 0.00000 -0.00252 -0.00254 -1.00296 D70 -3.01323 -0.00001 0.00000 -0.00223 -0.00225 -3.01547 D71 2.96689 -0.00014 0.00000 -0.00374 -0.00373 2.96316 D72 0.80529 -0.00004 0.00000 -0.00461 -0.00459 0.80070 D73 -1.20752 -0.00009 0.00000 -0.00431 -0.00430 -1.21182 D74 -0.02153 -0.00001 0.00000 0.00191 0.00192 -0.01961 D75 2.14290 -0.00028 0.00000 0.00096 0.00096 2.14386 D76 -2.11160 -0.00017 0.00000 0.00087 0.00087 -2.11073 D77 -2.19193 0.00046 0.00000 0.00736 0.00737 -2.18457 D78 -0.02751 0.00018 0.00000 0.00641 0.00642 -0.02109 D79 2.00118 0.00030 0.00000 0.00632 0.00632 2.00750 D80 2.06339 0.00013 0.00000 0.00417 0.00417 2.06756 D81 -2.05537 -0.00014 0.00000 0.00322 0.00322 -2.05215 D82 -0.02668 -0.00003 0.00000 0.00312 0.00312 -0.02356 D83 -0.01327 -0.00024 0.00000 -0.00619 -0.00617 -0.01945 D84 3.13063 -0.00017 0.00000 -0.00454 -0.00453 3.12610 D85 0.01075 0.00020 0.00000 0.00517 0.00516 0.01592 D86 -3.12433 0.00020 0.00000 0.00472 0.00470 -3.11963 Item Value Threshold Converged? Maximum Force 0.006158 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.056736 0.001800 NO RMS Displacement 0.013096 0.001200 NO Predicted change in Energy=-1.874616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601290 0.859980 0.081180 2 6 0 -0.554346 -0.535363 0.067989 3 1 0 -1.237411 1.401509 -0.633683 4 1 0 -1.154705 -1.105347 -0.655893 5 6 0 0.321973 1.542610 0.873748 6 1 0 0.443590 2.633513 0.774977 7 6 0 2.001702 0.961126 -0.368464 8 1 0 1.632090 1.626612 -1.152873 9 6 0 2.032026 -0.440865 -0.417965 10 1 0 1.670109 -1.063591 -1.239648 11 6 0 0.412894 -1.167943 0.845664 12 1 0 0.610975 -2.246059 0.729317 13 6 0 0.758066 0.950361 2.168625 14 1 0 1.752894 1.374477 2.474912 15 1 0 0.018654 1.277488 2.952570 16 6 0 0.823219 -0.570475 2.147709 17 1 0 1.857607 -0.914884 2.422148 18 1 0 0.133986 -0.980301 2.938319 19 6 0 3.181735 -0.884341 0.416212 20 6 0 3.128572 1.392442 0.503767 21 8 0 3.810780 0.249957 0.969557 22 8 0 3.666503 -1.965141 0.710450 23 8 0 3.566955 2.469251 0.875094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396194 0.000000 3 H 1.099515 2.170345 0.000000 4 H 2.170727 1.099691 2.508319 0.000000 5 C 1.395193 2.394819 2.173462 3.395889 0.000000 6 H 2.172222 3.396687 2.515537 4.310570 1.102095 7 C 2.643478 2.993886 3.279654 3.783627 2.168571 8 H 2.664319 3.308344 2.924768 3.934059 2.414674 9 C 2.979210 2.633325 3.759002 3.263955 2.920099 10 H 3.256373 2.633846 3.859739 2.884804 3.616103 11 C 2.392797 1.393014 3.393238 2.171626 2.712224 12 H 3.396637 2.172972 4.310343 2.517471 3.802420 13 C 2.492678 2.888333 3.469639 3.982779 1.489175 14 H 3.396593 3.842411 4.313470 4.940203 2.153957 15 H 2.967074 3.454788 3.801881 4.480590 2.117497 16 C 2.888939 2.494825 3.983850 3.472529 2.517808 17 H 3.830985 3.391698 4.927770 4.310991 3.285573 18 H 3.477141 2.985057 4.506989 3.820304 3.265406 19 C 4.179255 3.768467 5.084904 4.472468 3.778580 20 C 3.791301 4.179739 4.511727 5.092173 2.834860 21 O 4.541773 4.525911 5.420395 5.397683 3.721814 22 O 5.156679 4.502509 6.098312 5.084308 4.849419 23 O 4.538097 5.163744 5.147662 6.116842 3.374696 6 7 8 9 10 6 H 0.000000 7 C 2.555787 0.000000 8 H 2.478505 1.093060 0.000000 9 C 3.660333 1.403193 2.230358 0.000000 10 H 4.385390 2.228990 2.691870 1.092673 0.000000 11 C 3.802237 2.920848 3.645563 2.178759 2.437213 12 H 4.882655 3.664052 4.425256 2.567950 2.529194 13 C 2.207747 2.825520 3.500511 3.201395 4.062530 14 H 2.487815 2.884016 3.638542 3.426678 4.443984 15 H 2.600247 3.880957 4.424898 4.285663 5.077662 16 C 3.506287 3.172656 4.046641 2.839136 3.526269 17 H 4.159776 3.365663 4.392133 2.884676 3.669608 18 H 4.223216 4.265245 5.077220 3.893352 4.452193 19 C 4.472297 2.326788 3.341902 1.488070 2.249226 20 C 2.970343 1.488843 2.244715 2.326589 3.346447 21 O 4.130032 2.359836 3.338648 2.359326 3.344917 22 O 5.615955 3.535344 4.528962 2.503648 2.932791 23 O 3.129283 2.504175 2.926840 3.535079 4.533336 11 12 13 14 15 11 C 0.000000 12 H 1.102319 0.000000 13 C 2.521226 3.508609 0.000000 14 H 3.303627 4.178440 1.123997 0.000000 15 H 3.251863 4.208216 1.126194 1.801430 0.000000 16 C 1.490187 2.205553 1.522374 2.180412 2.170275 17 H 2.153262 2.488332 2.180000 2.292362 2.910256 18 H 2.119482 2.590242 2.170106 2.894925 2.260778 19 C 2.816263 2.925938 3.508739 3.373736 4.594746 20 C 3.747983 4.430334 2.930270 2.403794 3.959979 21 O 3.683941 4.065287 3.353712 2.786671 4.400951 22 O 3.352578 3.068472 4.368687 4.234180 5.371084 23 O 4.814369 5.567155 3.445302 2.654951 4.280963 16 17 18 19 20 16 C 0.000000 17 H 1.124230 0.000000 18 H 1.126084 1.800440 0.000000 19 C 2.942650 2.403753 3.957147 0.000000 20 C 3.445321 3.258725 4.530398 2.279086 0.000000 21 O 3.314614 2.698473 4.348376 1.410149 1.409837 22 O 3.477796 2.702786 4.290919 1.220535 3.406678 23 O 4.288073 4.094828 5.285980 3.406692 1.220484 21 22 23 21 O 0.000000 22 O 2.234863 0.000000 23 O 2.234645 4.438564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.322276 -0.643097 -0.678675 2 6 0 2.293172 0.752118 -0.635228 3 1 0 2.944904 -1.163223 -1.420792 4 1 0 2.894262 1.343323 -1.341264 5 6 0 1.397493 -1.345587 0.094531 6 1 0 1.260964 -2.430007 -0.046917 7 6 0 -0.285751 -0.693480 -1.107196 8 1 0 0.068177 -1.331314 -1.921249 9 6 0 -0.298479 0.709636 -1.099919 10 1 0 0.063993 1.360463 -1.899276 11 6 0 1.341205 1.364814 0.176469 12 1 0 1.155970 2.449138 0.105516 13 6 0 0.980753 -0.800705 1.416300 14 1 0 -0.016645 -1.224383 1.714732 15 1 0 1.722936 -1.168432 2.179356 16 6 0 0.934987 0.720430 1.457255 17 1 0 -0.092366 1.066371 1.755184 18 1 0 1.636540 1.089355 2.257119 19 6 0 -1.434816 1.133395 -0.237643 20 6 0 -1.410164 -1.145553 -0.242337 21 8 0 -2.073387 -0.014375 0.275555 22 8 0 -1.902965 2.207404 0.104478 23 8 0 -1.858999 -2.230917 0.089497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205438 0.8831091 0.6766509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7683990257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001300 0.002959 -0.001206 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503370947325E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9989 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 0.001127481 0.002762496 0.000710488 2 6 0.000032554 -0.001756912 0.000124860 3 1 0.000085598 0.000023978 -0.000042893 4 1 0.000078792 0.000068464 -0.000067961 5 6 -0.002404683 -0.000658551 -0.000512815 6 1 -0.000051123 0.000017923 0.000257134 7 6 0.000561996 0.005941478 -0.001445406 8 1 -0.000441268 -0.000122991 0.000002479 9 6 0.000987726 -0.005333770 -0.001025458 10 1 -0.000172339 -0.000246821 0.000316410 11 6 -0.000756860 -0.000141238 0.000938447 12 1 -0.000072204 0.000113493 -0.000156036 13 6 0.000055622 -0.000332154 0.000071941 14 1 -0.000147029 -0.000046111 0.000287084 15 1 0.000086555 0.000038763 0.000034356 16 6 0.000193442 -0.000141710 -0.000184296 17 1 -0.000108386 0.000045247 0.000258570 18 1 -0.000060969 -0.000036693 -0.000128103 19 6 0.000038156 -0.000297349 0.000936297 20 6 0.000795139 0.000033619 0.000128440 21 8 0.000103590 -0.000030655 -0.000239378 22 8 0.000120091 0.000219475 -0.000283341 23 8 -0.000051883 -0.000119980 0.000019179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941478 RMS 0.001151291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814993 RMS 0.000519868 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 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07858 -0.00292 0.00255 0.00396 0.00672 Eigenvalues --- 0.01025 0.01144 0.01454 0.01756 0.02083 Eigenvalues --- 0.02315 0.02547 0.02978 0.03045 0.03228 Eigenvalues --- 0.03389 0.03585 0.03681 0.03750 0.03889 Eigenvalues --- 0.04003 0.04067 0.04270 0.04426 0.05691 Eigenvalues --- 0.06533 0.06727 0.06996 0.07222 0.07873 Eigenvalues --- 0.08470 0.09930 0.10026 0.10505 0.11002 Eigenvalues --- 0.13233 0.14894 0.16846 0.16954 0.23295 Eigenvalues --- 0.27902 0.29364 0.29673 0.29715 0.31067 Eigenvalues --- 0.32233 0.32249 0.32329 0.33321 0.33660 Eigenvalues --- 0.33901 0.35190 0.36625 0.36817 0.37349 Eigenvalues --- 0.38417 0.38751 0.41251 0.45097 0.57838 Eigenvalues --- 0.71197 1.18808 1.19595 Eigenvectors required to have negative eigenvalues: R13 R7 D61 D46 D13 1 -0.60428 -0.56111 -0.12680 0.12621 0.12554 D40 D62 D41 D47 D16 1 -0.12497 -0.12094 0.11613 0.11466 0.11235 RFO step: Lambda0=1.820586279D-05 Lambda=-2.94260531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06415987 RMS(Int)= 0.00235306 Iteration 2 RMS(Cart)= 0.00298974 RMS(Int)= 0.00049087 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00049085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 0.00203 0.00000 -0.00952 -0.00930 2.62912 R2 2.07778 -0.00001 0.00000 0.00033 0.00033 2.07811 R3 2.63653 -0.00154 0.00000 0.00112 0.00107 2.63760 R4 2.07811 -0.00003 0.00000 -0.00017 -0.00017 2.07794 R5 2.63242 0.00003 0.00000 0.00143 0.00168 2.63409 R6 2.08266 -0.00001 0.00000 0.00513 0.00513 2.08779 R7 4.09801 0.00135 0.00000 -0.19261 -0.19241 3.90560 R8 2.81413 0.00064 0.00000 0.00889 0.00959 2.82372 R9 2.06558 0.00007 0.00000 -0.00040 -0.00040 2.06518 R10 2.65165 0.00481 0.00000 0.07979 0.07955 2.73120 R11 2.81351 0.00049 0.00000 0.01225 0.01231 2.82582 R12 2.06485 -0.00004 0.00000 -0.00972 -0.00972 2.05514 R13 4.11726 0.00081 0.00000 0.03244 0.03189 4.14915 R14 2.81205 0.00031 0.00000 -0.00677 -0.00663 2.80542 R15 2.08308 -0.00011 0.00000 -0.00526 -0.00526 2.07782 R16 2.81604 -0.00010 0.00000 -0.00131 -0.00170 2.81435 R17 2.12405 -0.00007 0.00000 0.00097 0.00097 2.12502 R18 2.12820 -0.00002 0.00000 -0.00425 -0.00425 2.12395 R19 2.87687 0.00020 0.00000 0.00180 0.00222 2.87909 R20 2.12449 -0.00005 0.00000 -0.00107 -0.00107 2.12342 R21 2.12799 -0.00004 0.00000 0.00020 0.00020 2.12819 R22 2.66480 0.00032 0.00000 0.00071 0.00043 2.66523 R23 2.30648 -0.00021 0.00000 0.00041 0.00041 2.30689 R24 2.66421 0.00040 0.00000 -0.00917 -0.00948 2.65473 R25 2.30638 -0.00012 0.00000 0.00047 0.00047 2.30686 A1 2.10079 0.00003 0.00000 0.00744 0.00724 2.10803 A2 2.06246 0.00012 0.00000 0.00104 0.00099 2.06344 A3 2.10739 -0.00011 0.00000 -0.00351 -0.00377 2.10363 A4 2.10117 0.00001 0.00000 0.00418 0.00330 2.10448 A5 2.06225 -0.00004 0.00000 -0.00150 -0.00173 2.06051 A6 2.10736 0.00005 0.00000 0.00718 0.00634 2.11370 A7 2.10182 0.00008 0.00000 -0.03396 -0.03445 2.06737 A8 1.62680 -0.00014 0.00000 0.02686 0.02679 1.65359 A9 2.08651 -0.00017 0.00000 -0.00126 -0.00262 2.08389 A10 1.69976 -0.00025 0.00000 0.01211 0.01206 1.71182 A11 2.02559 0.00004 0.00000 0.00691 0.00588 2.03147 A12 1.73617 0.00055 0.00000 0.03181 0.03195 1.76811 A13 1.55670 -0.00006 0.00000 0.04726 0.04774 1.60444 A14 1.88059 -0.00065 0.00000 -0.01387 -0.01523 1.86536 A15 1.74466 0.00089 0.00000 -0.03025 -0.03088 1.71379 A16 2.20222 0.00039 0.00000 0.00850 0.00883 2.21105 A17 2.09436 0.00029 0.00000 0.01015 0.01065 2.10502 A18 1.86896 -0.00070 0.00000 -0.02247 -0.02321 1.84574 A19 2.20036 0.00032 0.00000 0.05151 0.05231 2.25267 A20 1.87225 -0.00036 0.00000 0.00483 0.00371 1.87595 A21 1.86992 -0.00040 0.00000 -0.00714 -0.00775 1.86217 A22 1.57060 -0.00018 0.00000 -0.03505 -0.03490 1.53571 A23 2.10321 0.00010 0.00000 -0.02886 -0.02944 2.07376 A24 1.72095 0.00059 0.00000 -0.00178 -0.00106 1.71990 A25 1.61149 -0.00030 0.00000 -0.01962 -0.01898 1.59250 A26 2.10597 0.00017 0.00000 -0.00049 -0.00096 2.10501 A27 2.09083 -0.00029 0.00000 -0.00802 -0.00876 2.08207 A28 1.70281 -0.00038 0.00000 -0.01519 -0.01510 1.68771 A29 1.73993 0.00076 0.00000 -0.00022 -0.00111 1.73882 A30 2.02069 0.00009 0.00000 0.02175 0.02230 2.04299 A31 1.92417 0.00014 0.00000 -0.00009 -0.00047 1.92370 A32 1.87286 -0.00016 0.00000 0.00782 0.00793 1.88079 A33 1.98001 0.00028 0.00000 -0.00559 -0.00572 1.97429 A34 1.85648 -0.00006 0.00000 0.00296 0.00306 1.85954 A35 1.92071 -0.00013 0.00000 -0.02056 -0.02036 1.90035 A36 1.90481 -0.00009 0.00000 0.01714 0.01692 1.92173 A37 1.98313 0.00015 0.00000 0.00083 -0.00031 1.98282 A38 1.92177 0.00013 0.00000 0.00275 0.00326 1.92503 A39 1.87444 -0.00017 0.00000 0.00186 0.00205 1.87648 A40 1.91991 -0.00003 0.00000 -0.00197 -0.00160 1.91830 A41 1.90470 -0.00008 0.00000 -0.00195 -0.00165 1.90305 A42 1.85487 -0.00001 0.00000 -0.00165 -0.00183 1.85304 A43 1.90170 0.00004 0.00000 0.00912 0.00787 1.90957 A44 2.35450 0.00002 0.00000 -0.00153 -0.00127 2.35323 A45 2.02697 -0.00005 0.00000 -0.00742 -0.00717 2.01981 A46 1.90185 0.00012 0.00000 0.01298 0.01168 1.91353 A47 2.35420 -0.00003 0.00000 -0.01400 -0.01350 2.34070 A48 2.02711 -0.00009 0.00000 0.00085 0.00133 2.02844 A49 1.88215 0.00096 0.00000 0.00544 0.00313 1.88528 D1 -0.00233 0.00004 0.00000 0.02020 0.02036 0.01803 D2 2.97193 0.00022 0.00000 0.08682 0.08703 3.05895 D3 -2.97566 -0.00021 0.00000 -0.01243 -0.01231 -2.98797 D4 -0.00140 -0.00003 0.00000 0.05418 0.05435 0.05295 D5 2.94567 0.00034 0.00000 0.04193 0.04101 2.98668 D6 1.19155 0.00071 0.00000 0.01706 0.01749 1.20903 D7 -0.60240 0.00018 0.00000 -0.03570 -0.03540 -0.63780 D8 -0.02699 0.00007 0.00000 0.00806 0.00732 -0.01967 D9 -1.78112 0.00044 0.00000 -0.01681 -0.01620 -1.79732 D10 2.70812 -0.00009 0.00000 -0.06957 -0.06909 2.63903 D11 -1.19631 -0.00071 0.00000 0.00793 0.00822 -1.18809 D12 -2.94533 -0.00011 0.00000 0.03777 0.03749 -2.90784 D13 0.59369 -0.00006 0.00000 -0.00538 -0.00556 0.58813 D14 1.77733 -0.00054 0.00000 0.07449 0.07495 1.85228 D15 0.02830 0.00006 0.00000 0.10433 0.10422 0.13252 D16 -2.71586 0.00012 0.00000 0.06118 0.06117 -2.65469 D17 1.23098 -0.00013 0.00000 -0.02350 -0.02348 1.20750 D18 -1.00264 -0.00037 0.00000 -0.04810 -0.04847 -1.05111 D19 -2.95179 0.00023 0.00000 -0.00654 -0.00676 -2.95855 D20 -0.88518 -0.00014 0.00000 0.00436 0.00448 -0.88070 D21 -3.11881 -0.00039 0.00000 -0.02024 -0.02051 -3.13932 D22 1.21523 0.00022 0.00000 0.02132 0.02120 1.23643 D23 -2.94609 -0.00025 0.00000 -0.01347 -0.01324 -2.95932 D24 1.10347 -0.00049 0.00000 -0.03807 -0.03822 1.06525 D25 -0.84567 0.00011 0.00000 0.00349 0.00348 -0.84219 D26 2.75014 0.00014 0.00000 -0.06763 -0.06762 2.68252 D27 -1.51824 0.00006 0.00000 -0.05981 -0.05979 -1.57804 D28 0.58707 0.00000 0.00000 -0.03641 -0.03659 0.55048 D29 -0.78071 0.00001 0.00000 -0.15118 -0.15160 -0.93231 D30 1.23408 -0.00008 0.00000 -0.14336 -0.14376 1.09032 D31 -2.94378 -0.00013 0.00000 -0.11995 -0.12056 -3.06435 D32 1.01882 0.00003 0.00000 -0.11809 -0.11810 0.90072 D33 3.03362 -0.00006 0.00000 -0.11027 -0.11027 2.92335 D34 -1.14425 -0.00011 0.00000 -0.08686 -0.08707 -1.23132 D35 1.76362 -0.00040 0.00000 0.03934 0.03894 1.80256 D36 -0.03539 -0.00001 0.00000 0.05685 0.05729 0.02190 D37 -1.86903 -0.00037 0.00000 0.05979 0.06014 -1.80889 D38 -0.02463 0.00002 0.00000 -0.01640 -0.01683 -0.04146 D39 -1.82365 0.00041 0.00000 0.00111 0.00152 -1.82213 D40 2.62590 0.00005 0.00000 0.00405 0.00437 2.63028 D41 -2.65621 0.00004 0.00000 -0.01022 -0.01093 -2.66714 D42 1.82795 0.00043 0.00000 0.00729 0.00743 1.83538 D43 -0.00568 0.00007 0.00000 0.01023 0.01028 0.00460 D44 1.95210 -0.00050 0.00000 -0.10673 -0.10685 1.84526 D45 -1.19715 -0.00040 0.00000 -0.13593 -0.13592 -1.33307 D46 -2.67531 0.00003 0.00000 -0.06682 -0.06684 -2.74215 D47 0.45862 0.00012 0.00000 -0.09602 -0.09591 0.36271 D48 -0.00610 0.00007 0.00000 -0.07229 -0.07208 -0.07818 D49 3.12783 0.00016 0.00000 -0.10149 -0.10115 3.02668 D50 1.06639 -0.00004 0.00000 -0.04717 -0.04661 1.01978 D51 -3.09880 0.00004 0.00000 -0.05316 -0.05242 3.13197 D52 -1.04130 0.00021 0.00000 -0.03454 -0.03341 -1.07470 D53 -1.16874 -0.00022 0.00000 -0.08989 -0.09003 -1.25877 D54 0.94925 -0.00014 0.00000 -0.09588 -0.09583 0.85342 D55 3.00676 0.00003 0.00000 -0.07725 -0.07682 2.92993 D56 3.00455 -0.00034 0.00000 -0.05425 -0.05440 2.95015 D57 -1.16064 -0.00027 0.00000 -0.06024 -0.06020 -1.22084 D58 0.89686 -0.00009 0.00000 -0.04161 -0.04119 0.85567 D59 0.01569 -0.00019 0.00000 0.05499 0.05426 0.06996 D60 -3.13092 0.00005 0.00000 0.09897 0.09868 -3.03224 D61 2.69903 -0.00007 0.00000 0.10075 0.09969 2.79872 D62 -0.44758 0.00016 0.00000 0.14473 0.14410 -0.30348 D63 -1.92433 0.00009 0.00000 0.05246 0.05283 -1.87151 D64 1.21224 0.00032 0.00000 0.09644 0.09724 1.30948 D65 -0.55714 0.00014 0.00000 -0.06362 -0.06355 -0.62070 D66 -2.71961 -0.00003 0.00000 -0.06376 -0.06373 -2.78334 D67 1.55106 0.00001 0.00000 -0.06426 -0.06440 1.48667 D68 1.15950 0.00017 0.00000 -0.08898 -0.08871 1.07080 D69 -1.00296 0.00000 0.00000 -0.08913 -0.08889 -1.09185 D70 -3.01547 0.00004 0.00000 -0.08963 -0.08955 -3.10503 D71 2.96316 0.00017 0.00000 -0.10022 -0.10028 2.86288 D72 0.80070 0.00000 0.00000 -0.10037 -0.10046 0.70024 D73 -1.21182 0.00004 0.00000 -0.10087 -0.10113 -1.31294 D74 -0.01961 0.00002 0.00000 0.07813 0.07792 0.05831 D75 2.14386 0.00027 0.00000 0.08083 0.08073 2.22460 D76 -2.11073 0.00019 0.00000 0.07660 0.07668 -2.03405 D77 -2.18457 -0.00027 0.00000 0.09817 0.09783 -2.08673 D78 -0.02109 -0.00002 0.00000 0.10088 0.10065 0.07956 D79 2.00750 -0.00009 0.00000 0.09665 0.09660 2.10410 D80 2.06756 -0.00007 0.00000 0.09636 0.09615 2.16372 D81 -2.05215 0.00018 0.00000 0.09906 0.09897 -1.95318 D82 -0.02356 0.00010 0.00000 0.09483 0.09492 0.07136 D83 -0.01945 0.00021 0.00000 -0.10028 -0.10019 -0.11964 D84 3.12610 0.00003 0.00000 -0.13498 -0.13516 2.99095 D85 0.01592 -0.00017 0.00000 0.10654 0.10691 0.12283 D86 -3.11963 -0.00025 0.00000 0.12968 0.13026 -2.98936 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.261261 0.001800 NO RMS Displacement 0.064194 0.001200 NO Predicted change in Energy=-1.077987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573628 0.853631 0.080825 2 6 0 -0.551953 -0.537104 0.048872 3 1 0 -1.244422 1.421362 -0.580261 4 1 0 -1.194325 -1.090617 -0.651200 5 6 0 0.388486 1.511373 0.848843 6 1 0 0.470936 2.609637 0.761550 7 6 0 1.967848 1.002643 -0.383343 8 1 0 1.603025 1.653917 -1.181504 9 6 0 2.032261 -0.440988 -0.408550 10 1 0 1.707348 -1.128110 -1.186381 11 6 0 0.389682 -1.196454 0.837252 12 1 0 0.595772 -2.265927 0.686492 13 6 0 0.825203 0.913516 2.146775 14 1 0 1.869301 1.247885 2.396931 15 1 0 0.156908 1.320290 2.953726 16 6 0 0.781426 -0.609401 2.148697 17 1 0 1.773775 -1.020340 2.478843 18 1 0 0.029279 -0.954298 2.912648 19 6 0 3.168313 -0.832477 0.463258 20 6 0 3.084384 1.443340 0.508411 21 8 0 3.712407 0.318903 1.069435 22 8 0 3.727759 -1.884899 0.727195 23 8 0 3.556794 2.529131 0.805197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391271 0.000000 3 H 1.099690 2.170464 0.000000 4 H 2.168232 1.099600 2.513480 0.000000 5 C 1.395757 2.391785 2.171826 3.394963 0.000000 6 H 2.153615 3.384700 2.480909 4.296608 1.104809 7 C 2.587809 2.984464 3.245424 3.801687 2.066754 8 H 2.640407 3.310336 2.919509 3.954600 2.370176 9 C 2.950624 2.626144 3.772862 3.300266 2.845127 10 H 3.276577 2.641888 3.947168 2.950852 3.584467 11 C 2.388095 1.393901 3.395968 2.176182 2.707851 12 H 3.386144 2.170866 4.311273 2.524919 3.786465 13 C 2.495688 2.898629 3.460922 3.990452 1.494249 14 H 3.389348 3.816024 4.311501 4.913807 2.158429 15 H 3.000835 3.520025 3.803026 4.542444 2.126188 16 C 2.872756 2.488451 3.959201 3.460431 2.518274 17 H 3.843508 3.398129 4.942625 4.314131 3.314437 18 H 3.413404 2.951795 4.412085 3.770517 3.235406 19 C 4.122055 3.754908 5.063690 4.510129 3.656466 20 C 3.729831 4.166087 4.463659 5.106172 2.718159 21 O 4.430957 4.467557 5.339202 5.387333 3.538234 22 O 5.139968 4.537908 6.112560 5.172792 4.764473 23 O 4.515795 5.182242 5.118430 6.147911 3.328050 6 7 8 9 10 6 H 0.000000 7 C 2.476682 0.000000 8 H 2.443458 1.092846 0.000000 9 C 3.621213 1.445288 2.273836 0.000000 10 H 4.392483 2.291908 2.783986 1.087532 0.000000 11 C 3.807711 2.969257 3.697592 2.195636 2.415782 12 H 4.877740 3.702795 4.457482 2.567688 2.457209 13 C 2.218373 2.777603 3.497233 3.133904 4.007036 14 H 2.546422 2.792809 3.611228 3.278654 4.302523 15 H 2.562551 3.810044 4.393483 4.233669 5.053614 16 C 3.518919 3.227617 4.109486 2.851747 3.499876 17 H 4.221755 3.510304 4.536402 2.956264 3.667409 18 H 4.186158 4.295489 5.103092 3.912260 4.432624 19 C 4.383260 2.350642 3.367124 1.484562 2.223314 20 C 2.873054 1.495357 2.257117 2.344882 3.373560 21 O 3.981129 2.370982 3.361321 2.363211 3.347061 22 O 5.550580 3.559281 4.547619 2.499902 2.883845 23 O 3.087217 2.503506 2.920650 3.552322 4.556561 11 12 13 14 15 11 C 0.000000 12 H 1.099534 0.000000 13 C 2.521210 3.506269 0.000000 14 H 3.255251 4.110274 1.124510 0.000000 15 H 3.296612 4.265432 1.123946 1.802097 0.000000 16 C 1.489289 2.217338 1.523547 2.166703 2.182156 17 H 2.154425 2.480262 2.179416 2.271712 2.884150 18 H 2.120330 2.645195 2.169974 2.915691 2.278537 19 C 2.827214 2.953401 3.372371 3.123208 4.461546 20 C 3.786564 4.470299 2.840572 2.254139 3.816389 21 O 3.659333 4.067113 3.138499 2.454037 4.146674 22 O 3.410107 3.155342 4.274479 4.007022 5.289769 23 O 4.889950 5.636872 3.445524 2.650066 4.199608 16 17 18 19 20 16 C 0.000000 17 H 1.123665 0.000000 18 H 1.126188 1.798837 0.000000 19 C 2.930477 2.458172 3.983451 0.000000 20 C 3.493981 3.416141 4.567570 2.277812 0.000000 21 O 3.258406 2.745596 4.310906 1.410378 1.404820 22 O 3.511189 2.762931 4.395564 1.220752 3.396907 23 O 4.399779 4.310336 5.386929 3.401213 1.220735 21 22 23 21 O 0.000000 22 O 2.230271 0.000000 23 O 2.231400 4.418029 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.250211 -0.803556 -0.624878 2 6 0 2.342679 0.584342 -0.653595 3 1 0 2.875267 -1.422993 -1.284364 4 1 0 3.031436 1.084785 -1.349504 5 6 0 1.233941 -1.381819 0.137319 6 1 0 1.062203 -2.469458 0.047034 7 6 0 -0.292776 -0.742912 -1.100584 8 1 0 0.021125 -1.420266 -1.898690 9 6 0 -0.238600 0.701191 -1.122616 10 1 0 0.145070 1.360960 -1.897361 11 6 0 1.454617 1.317020 0.132210 12 1 0 1.337521 2.400086 -0.016894 13 6 0 0.841723 -0.752826 1.434745 14 1 0 -0.227392 -1.001038 1.679502 15 1 0 1.470745 -1.214618 2.243653 16 6 0 1.010095 0.761378 1.440508 17 1 0 0.053241 1.251565 1.767266 18 1 0 1.784458 1.041946 2.208586 19 6 0 -1.342747 1.182669 -0.254881 20 6 0 -1.445735 -1.092461 -0.214812 21 8 0 -1.982102 0.078508 0.346135 22 8 0 -1.815307 2.276849 0.009111 23 8 0 -2.006857 -2.136499 0.077290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242251 0.8956283 0.6848631 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0260683428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 0.016826 0.003873 0.028557 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.475112807495E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 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 -0.012275139 -0.010192721 -0.005795436 2 6 -0.010801805 0.006909806 -0.001655642 3 1 0.000677328 -0.000282295 -0.001070836 4 1 0.001267575 -0.000191802 -0.000914403 5 6 0.013519051 0.005713031 0.001184893 6 1 0.001012147 0.000110971 0.002678186 7 6 -0.004530808 -0.022228522 0.011306819 8 1 0.003326710 -0.002563770 -0.002844513 9 6 -0.004385772 0.015920073 0.012102236 10 1 -0.000354231 0.003729440 -0.005548676 11 6 0.015896447 0.003747498 -0.004012543 12 1 -0.000966237 -0.001786483 0.001741913 13 6 -0.000088013 -0.000900854 -0.001476067 14 1 -0.001826057 0.001610222 0.002963026 15 1 -0.000551439 -0.001048536 0.000236878 16 6 -0.001669191 -0.000448851 0.001915777 17 1 0.000562999 0.000046708 -0.000510117 18 1 -0.000265268 -0.000319039 -0.000196850 19 6 -0.000548073 0.002633322 -0.003414393 20 6 0.000621054 0.000227811 -0.008703196 21 8 0.003439889 -0.000198717 -0.001759999 22 8 -0.001136548 -0.001447049 0.002017754 23 8 -0.000924619 0.000959757 0.001755190 ------------------------------------------------------------------- Cartesian Forces: Max 0.022228522 RMS 0.005717579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017458806 RMS 0.002389299 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07950 -0.00118 0.00324 0.00598 0.00793 Eigenvalues --- 0.01025 0.01165 0.01501 0.01864 0.02204 Eigenvalues --- 0.02319 0.02554 0.02983 0.03055 0.03226 Eigenvalues --- 0.03386 0.03611 0.03682 0.03755 0.03912 Eigenvalues --- 0.04005 0.04090 0.04254 0.04517 0.05881 Eigenvalues --- 0.06541 0.06735 0.07004 0.07230 0.07964 Eigenvalues --- 0.08504 0.10029 0.10152 0.10579 0.11034 Eigenvalues --- 0.13225 0.14890 0.16843 0.16956 0.23391 Eigenvalues --- 0.27912 0.29364 0.29629 0.29734 0.31152 Eigenvalues --- 0.32233 0.32250 0.32329 0.33311 0.33753 Eigenvalues --- 0.33912 0.35279 0.36645 0.36818 0.37363 Eigenvalues --- 0.38433 0.38813 0.41170 0.45389 0.57949 Eigenvalues --- 0.71369 1.18800 1.19596 Eigenvectors required to have negative eigenvalues: R13 R7 D13 D40 D16 1 -0.59046 -0.58802 0.12373 -0.12340 0.12122 D41 D65 D46 D10 R10 1 0.11621 -0.11588 0.11456 -0.11398 0.10870 RFO step: Lambda0=8.144348629D-04 Lambda=-5.95710935D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.08740106 RMS(Int)= 0.00360507 Iteration 2 RMS(Cart)= 0.00502634 RMS(Int)= 0.00066782 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00066780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 -0.00869 0.00000 0.00531 0.00670 2.63582 R2 2.07811 0.00008 0.00000 -0.00172 -0.00172 2.07639 R3 2.63760 0.01242 0.00000 0.03012 0.03121 2.66881 R4 2.07794 -0.00006 0.00000 -0.00253 -0.00253 2.07541 R5 2.63409 0.00718 0.00000 0.02720 0.02739 2.66148 R6 2.08779 -0.00003 0.00000 -0.00419 -0.00419 2.08360 R7 3.90560 -0.00007 0.00000 0.22951 0.22889 4.13449 R8 2.82372 0.00083 0.00000 -0.00754 -0.00836 2.81536 R9 2.06518 -0.00056 0.00000 0.00432 0.00432 2.06951 R10 2.73120 -0.01746 0.00000 -0.09717 -0.09749 2.63370 R11 2.82582 -0.00259 0.00000 -0.01329 -0.01349 2.81233 R12 2.05514 0.00172 0.00000 0.01499 0.01499 2.07012 R13 4.14915 -0.00474 0.00000 -0.00516 -0.00486 4.14429 R14 2.80542 -0.00106 0.00000 0.00521 0.00537 2.81079 R15 2.07782 0.00132 0.00000 0.00492 0.00492 2.08274 R16 2.81435 0.00023 0.00000 -0.00491 -0.00486 2.80949 R17 2.12502 -0.00056 0.00000 -0.00096 -0.00096 2.12405 R18 2.12395 0.00012 0.00000 0.00336 0.00336 2.12731 R19 2.87909 -0.00037 0.00000 -0.00406 -0.00501 2.87408 R20 2.12342 0.00033 0.00000 -0.00195 -0.00195 2.12147 R21 2.12819 0.00014 0.00000 0.00277 0.00277 2.13096 R22 2.66523 -0.00172 0.00000 0.00192 0.00202 2.66725 R23 2.30689 0.00116 0.00000 -0.00012 -0.00012 2.30676 R24 2.65473 -0.00116 0.00000 0.01215 0.01210 2.66683 R25 2.30686 0.00092 0.00000 -0.00071 -0.00071 2.30614 A1 2.10803 0.00035 0.00000 0.00410 0.00360 2.11163 A2 2.06344 -0.00171 0.00000 -0.00674 -0.00672 2.05672 A3 2.10363 0.00119 0.00000 -0.00223 -0.00251 2.10112 A4 2.10448 0.00063 0.00000 0.00857 0.00836 2.11284 A5 2.06051 -0.00062 0.00000 -0.00852 -0.00966 2.05085 A6 2.11370 -0.00019 0.00000 -0.00534 -0.00561 2.10808 A7 2.06737 -0.00036 0.00000 0.02310 0.02339 2.09076 A8 1.65359 -0.00076 0.00000 -0.03721 -0.03700 1.61660 A9 2.08389 0.00071 0.00000 0.01518 0.01413 2.09801 A10 1.71182 0.00197 0.00000 0.01823 0.01895 1.73077 A11 2.03147 -0.00085 0.00000 -0.01862 -0.01876 2.01271 A12 1.76811 -0.00009 0.00000 -0.02085 -0.02156 1.74655 A13 1.60444 0.00037 0.00000 -0.00101 -0.00078 1.60365 A14 1.86536 0.00142 0.00000 -0.02411 -0.02643 1.83893 A15 1.71379 0.00089 0.00000 0.02799 0.02958 1.74336 A16 2.21105 -0.00168 0.00000 -0.00932 -0.00949 2.20156 A17 2.10502 -0.00205 0.00000 -0.01805 -0.01817 2.08685 A18 1.84574 0.00228 0.00000 0.02642 0.02697 1.87271 A19 2.25267 -0.00240 0.00000 -0.05246 -0.05273 2.19995 A20 1.87595 0.00226 0.00000 0.03147 0.02928 1.90524 A21 1.86217 0.00105 0.00000 0.00771 0.00672 1.86889 A22 1.53571 -0.00046 0.00000 -0.03063 -0.02955 1.50616 A23 2.07376 0.00054 0.00000 0.02003 0.01957 2.09333 A24 1.71990 -0.00001 0.00000 0.06480 0.06378 1.78368 A25 1.59250 0.00070 0.00000 0.04258 0.04151 1.63401 A26 2.10501 -0.00173 0.00000 -0.00101 -0.00091 2.10410 A27 2.08207 0.00150 0.00000 -0.01252 -0.01410 2.06797 A28 1.68771 0.00084 0.00000 -0.00116 -0.00090 1.68681 A29 1.73882 0.00032 0.00000 0.02093 0.02223 1.76105 A30 2.04299 -0.00042 0.00000 -0.00808 -0.00889 2.03410 A31 1.92370 0.00098 0.00000 0.00549 0.00576 1.92946 A32 1.88079 0.00071 0.00000 0.00530 0.00611 1.88690 A33 1.97429 -0.00128 0.00000 0.00798 0.00596 1.98025 A34 1.85954 -0.00101 0.00000 -0.02261 -0.02287 1.83666 A35 1.90035 -0.00004 0.00000 0.01076 0.01121 1.91156 A36 1.92173 0.00067 0.00000 -0.00903 -0.00842 1.91331 A37 1.98282 -0.00061 0.00000 -0.00944 -0.01074 1.97209 A38 1.92503 0.00052 0.00000 0.01110 0.01174 1.93677 A39 1.87648 -0.00058 0.00000 -0.01928 -0.01930 1.85718 A40 1.91830 -0.00063 0.00000 0.01141 0.01155 1.92985 A41 1.90305 0.00124 0.00000 -0.00431 -0.00405 1.89899 A42 1.85304 0.00013 0.00000 0.01098 0.01089 1.86393 A43 1.90957 0.00076 0.00000 -0.00759 -0.00761 1.90197 A44 2.35323 -0.00059 0.00000 0.00105 0.00103 2.35426 A45 2.01981 -0.00020 0.00000 0.00614 0.00610 2.02591 A46 1.91353 0.00042 0.00000 -0.01626 -0.01670 1.89683 A47 2.34070 -0.00021 0.00000 0.01408 0.01427 2.35498 A48 2.02844 -0.00020 0.00000 0.00204 0.00229 2.03073 A49 1.88528 -0.00455 0.00000 -0.01150 -0.01169 1.87359 D1 0.01803 -0.00005 0.00000 0.00573 0.00548 0.02351 D2 3.05895 -0.00201 0.00000 -0.05362 -0.05441 3.00455 D3 -2.98797 0.00133 0.00000 0.04653 0.04644 -2.94153 D4 0.05295 -0.00063 0.00000 -0.01283 -0.01344 0.03951 D5 2.98668 -0.00030 0.00000 -0.00504 -0.00568 2.98100 D6 1.20903 -0.00207 0.00000 -0.00942 -0.01038 1.19865 D7 -0.63780 -0.00168 0.00000 0.03399 0.03438 -0.60342 D8 -0.01967 0.00114 0.00000 0.03514 0.03453 0.01486 D9 -1.79732 -0.00063 0.00000 0.03076 0.02983 -1.76749 D10 2.63903 -0.00024 0.00000 0.07416 0.07459 2.71362 D11 -1.18809 0.00152 0.00000 0.00109 0.00089 -1.18719 D12 -2.90784 0.00031 0.00000 -0.02305 -0.02307 -2.93091 D13 0.58813 0.00250 0.00000 0.04813 0.04809 0.63622 D14 1.85228 -0.00041 0.00000 -0.05775 -0.05797 1.79431 D15 0.13252 -0.00162 0.00000 -0.08190 -0.08194 0.05059 D16 -2.65469 0.00057 0.00000 -0.01072 -0.01078 -2.66547 D17 1.20750 -0.00150 0.00000 -0.10910 -0.10916 1.09835 D18 -1.05111 -0.00025 0.00000 -0.09150 -0.09132 -1.14244 D19 -2.95855 -0.00341 0.00000 -0.12411 -0.12392 -3.08247 D20 -0.88070 -0.00132 0.00000 -0.12816 -0.12832 -1.00903 D21 -3.13932 -0.00006 0.00000 -0.11057 -0.11049 3.03338 D22 1.23643 -0.00322 0.00000 -0.14318 -0.14309 1.09334 D23 -2.95932 -0.00100 0.00000 -0.10840 -0.10824 -3.06757 D24 1.06525 0.00025 0.00000 -0.09081 -0.09041 0.97484 D25 -0.84219 -0.00291 0.00000 -0.12342 -0.12301 -0.96520 D26 2.68252 0.00169 0.00000 -0.06240 -0.06283 2.61969 D27 -1.57804 0.00140 0.00000 -0.08343 -0.08359 -1.66163 D28 0.55048 0.00193 0.00000 -0.08599 -0.08607 0.46441 D29 -0.93231 0.00046 0.00000 -0.01314 -0.01357 -0.94588 D30 1.09032 0.00018 0.00000 -0.03417 -0.03433 1.05599 D31 -3.06435 0.00070 0.00000 -0.03673 -0.03681 -3.10116 D32 0.90072 0.00242 0.00000 -0.01004 -0.00967 0.89105 D33 2.92335 0.00214 0.00000 -0.03107 -0.03044 2.89291 D34 -1.23132 0.00266 0.00000 -0.03363 -0.03292 -1.26424 D35 1.80256 0.00023 0.00000 0.05989 0.05827 1.86083 D36 0.02190 0.00003 0.00000 0.09989 0.09899 0.12089 D37 -1.80889 -0.00127 0.00000 0.01177 0.01126 -1.79763 D38 -0.04146 -0.00061 0.00000 0.08684 0.08621 0.04475 D39 -1.82213 -0.00081 0.00000 0.12683 0.12694 -1.69519 D40 2.63028 -0.00212 0.00000 0.03872 0.03920 2.66948 D41 -2.66714 0.00261 0.00000 0.09216 0.09114 -2.57601 D42 1.83538 0.00240 0.00000 0.13216 0.13186 1.96724 D43 0.00460 0.00110 0.00000 0.04404 0.04412 0.04872 D44 1.84526 0.00127 0.00000 -0.05077 -0.05161 1.79365 D45 -1.33307 0.00171 0.00000 -0.05583 -0.05660 -1.38968 D46 -2.74215 0.00181 0.00000 -0.03874 -0.03894 -2.78108 D47 0.36271 0.00225 0.00000 -0.04380 -0.04393 0.31878 D48 -0.07818 -0.00115 0.00000 -0.04166 -0.04159 -0.11976 D49 3.02668 -0.00071 0.00000 -0.04672 -0.04658 2.98010 D50 1.01978 0.00133 0.00000 -0.08167 -0.08347 0.93631 D51 3.13197 -0.00024 0.00000 -0.07642 -0.07775 3.05422 D52 -1.07470 -0.00039 0.00000 -0.08034 -0.08208 -1.15678 D53 -1.25877 0.00358 0.00000 -0.02069 -0.02145 -1.28022 D54 0.85342 0.00201 0.00000 -0.01543 -0.01573 0.83769 D55 2.92993 0.00186 0.00000 -0.01935 -0.02006 2.90987 D56 2.95015 0.00309 0.00000 -0.03906 -0.03891 2.91124 D57 -1.22084 0.00153 0.00000 -0.03380 -0.03320 -1.25404 D58 0.85567 0.00138 0.00000 -0.03773 -0.03752 0.81815 D59 0.06996 -0.00071 0.00000 -0.03276 -0.03241 0.03754 D60 -3.03224 0.00023 0.00000 -0.01897 -0.01875 -3.05100 D61 2.79872 -0.00299 0.00000 -0.09774 -0.09878 2.69994 D62 -0.30348 -0.00205 0.00000 -0.08395 -0.08512 -0.38860 D63 -1.87151 -0.00344 0.00000 -0.09353 -0.09269 -1.96420 D64 1.30948 -0.00249 0.00000 -0.07974 -0.07903 1.23045 D65 -0.62070 -0.00237 0.00000 -0.10618 -0.10597 -0.72667 D66 -2.78334 -0.00149 0.00000 -0.12285 -0.12234 -2.90568 D67 1.48667 -0.00159 0.00000 -0.13094 -0.13048 1.35619 D68 1.07080 -0.00100 0.00000 -0.04703 -0.04802 1.02278 D69 -1.09185 -0.00012 0.00000 -0.06370 -0.06439 -1.15623 D70 -3.10503 -0.00022 0.00000 -0.07179 -0.07253 3.10563 D71 2.86288 0.00003 0.00000 -0.03895 -0.03930 2.82358 D72 0.70024 0.00091 0.00000 -0.05562 -0.05567 0.64457 D73 -1.31294 0.00081 0.00000 -0.06371 -0.06381 -1.37675 D74 0.05831 -0.00048 0.00000 0.11667 0.11632 0.17463 D75 2.22460 -0.00073 0.00000 0.13317 0.13280 2.35739 D76 -2.03405 -0.00022 0.00000 0.15031 0.15012 -1.88393 D77 -2.08673 -0.00082 0.00000 0.09632 0.09632 -1.99042 D78 0.07956 -0.00108 0.00000 0.11282 0.11279 0.19235 D79 2.10410 -0.00056 0.00000 0.12995 0.13011 2.23421 D80 2.16372 0.00005 0.00000 0.12243 0.12216 2.28588 D81 -1.95318 -0.00021 0.00000 0.13893 0.13864 -1.81454 D82 0.07136 0.00031 0.00000 0.15607 0.15596 0.22732 D83 -0.11964 0.00041 0.00000 0.00794 0.00754 -0.11210 D84 2.99095 -0.00035 0.00000 -0.00297 -0.00329 2.98766 D85 0.12283 0.00027 0.00000 0.01990 0.01907 0.14189 D86 -2.98936 -0.00008 0.00000 0.02357 0.02263 -2.96673 Item Value Threshold Converged? Maximum Force 0.017459 0.000450 NO RMS Force 0.002389 0.000300 NO Maximum Displacement 0.536070 0.001800 NO RMS Displacement 0.088737 0.001200 NO Predicted change in Energy=-3.681137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607575 0.876428 0.113612 2 6 0 -0.580528 -0.515926 0.035336 3 1 0 -1.240704 1.468780 -0.561357 4 1 0 -1.174185 -1.052756 -0.716702 5 6 0 0.356262 1.510076 0.928488 6 1 0 0.464252 2.606925 0.897282 7 6 0 1.996732 0.960137 -0.410627 8 1 0 1.574104 1.551296 -1.229918 9 6 0 2.069971 -0.430443 -0.353097 10 1 0 1.750506 -1.125779 -1.136990 11 6 0 0.377530 -1.192724 0.814848 12 1 0 0.579908 -2.263339 0.648911 13 6 0 0.818109 0.859911 2.186886 14 1 0 1.879222 1.151814 2.415369 15 1 0 0.207994 1.272446 3.038256 16 6 0 0.701956 -0.656357 2.162955 17 1 0 1.634915 -1.129937 2.569909 18 1 0 -0.143639 -0.966880 2.841297 19 6 0 3.229252 -0.771336 0.514219 20 6 0 3.149167 1.496370 0.363418 21 8 0 3.803028 0.421872 1.003319 22 8 0 3.788637 -1.807251 0.836776 23 8 0 3.641663 2.601688 0.521520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394816 0.000000 3 H 1.098780 2.175071 0.000000 4 H 2.175367 1.098260 2.527192 0.000000 5 C 1.412272 2.404159 2.184409 3.408375 0.000000 6 H 2.181185 3.403927 2.515925 4.322347 1.102594 7 C 2.657865 3.003318 3.280614 3.768307 2.187877 8 H 2.649574 3.242949 2.894292 3.820676 2.478620 9 C 3.015789 2.680175 3.822433 3.323256 2.888750 10 H 3.336672 2.679550 4.001303 2.955637 3.627374 11 C 2.396572 1.408393 3.405324 2.184733 2.705271 12 H 3.399236 2.185530 4.325286 2.531255 3.790362 13 C 2.516209 2.911749 3.487445 4.007287 1.489826 14 H 3.399718 3.807399 4.323807 4.898295 2.158373 15 H 3.061948 3.582956 3.885163 4.627817 2.128279 16 C 2.874736 2.488222 3.963838 3.459691 2.517309 17 H 3.884284 3.421880 4.982705 4.324213 3.361381 18 H 3.324649 2.875352 4.325974 3.705234 3.169235 19 C 4.194860 3.848246 5.114244 4.580898 3.691955 20 C 3.815735 4.250600 4.486305 5.133817 2.849528 21 O 4.522346 4.586069 5.383629 5.468606 3.615243 22 O 5.201133 4.625952 6.162908 5.254728 4.774335 23 O 4.604230 5.270939 5.127730 6.170944 3.485843 6 7 8 9 10 6 H 0.000000 7 C 2.602121 0.000000 8 H 2.621279 1.095135 0.000000 9 C 3.656144 1.393696 2.223058 0.000000 10 H 4.441372 2.222448 2.684489 1.095462 0.000000 11 C 3.801532 2.959462 3.625259 2.193063 2.387303 12 H 4.877965 3.677066 4.366906 2.565895 2.419460 13 C 2.200080 2.854167 3.567084 3.111863 3.982522 14 H 2.534577 2.834925 3.679783 3.194422 4.221759 15 H 2.535798 3.897681 4.490136 4.227064 5.056036 16 C 3.508196 3.303456 4.140768 2.872807 3.494202 17 H 4.258200 3.658267 4.650956 3.036862 3.708703 18 H 4.113491 4.343915 5.085926 3.923263 4.409059 19 C 4.382307 2.317853 3.343074 1.487406 2.244730 20 C 2.954168 1.488219 2.241107 2.321781 3.329136 21 O 3.991632 2.356200 3.351276 2.360041 3.344996 22 O 5.526314 3.524965 4.522744 2.503040 2.917899 23 O 3.199557 2.503874 2.906142 3.525477 4.496792 11 12 13 14 15 11 C 0.000000 12 H 1.102138 0.000000 13 C 2.507969 3.489527 0.000000 14 H 3.211480 4.058555 1.123999 0.000000 15 H 3.324056 4.283581 1.125725 1.787609 0.000000 16 C 1.486719 2.211248 1.520899 2.172360 2.174956 17 H 2.159907 2.467363 2.184805 2.299990 2.833178 18 H 2.104547 2.647807 2.165728 2.960109 2.275306 19 C 2.898321 3.043558 3.357439 3.022492 4.435743 20 C 3.888057 4.562676 3.027201 2.437618 3.981884 21 O 3.791632 4.210044 3.240749 2.495542 4.217667 22 O 3.466089 3.246422 4.214332 3.859260 5.210764 23 O 5.013798 5.749701 3.712101 2.965636 4.459925 16 17 18 19 20 16 C 0.000000 17 H 1.122632 0.000000 18 H 1.127654 1.806515 0.000000 19 C 3.019731 2.626094 4.102430 0.000000 20 C 3.723091 3.749540 4.801047 2.274125 0.000000 21 O 3.481950 3.092414 4.569790 1.411447 1.411224 22 O 3.551184 2.846230 4.493009 1.220686 3.398074 23 O 4.685194 4.706162 5.696012 3.398150 1.220359 21 22 23 21 O 0.000000 22 O 2.235382 0.000000 23 O 2.238251 4.422638 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.225133 -0.992217 -0.591126 2 6 0 2.385049 0.377968 -0.797362 3 1 0 2.743979 -1.724128 -1.225494 4 1 0 3.015678 0.758507 -1.612022 5 6 0 1.217405 -1.411109 0.305270 6 1 0 0.959717 -2.480639 0.378869 7 6 0 -0.385195 -0.757820 -1.033270 8 1 0 -0.080345 -1.471907 -1.805584 9 6 0 -0.265793 0.629005 -1.102897 10 1 0 0.113759 1.201305 -1.956390 11 6 0 1.560283 1.247671 -0.057802 12 1 0 1.499263 2.317249 -0.316622 13 6 0 0.899408 -0.594716 1.510243 14 1 0 -0.181558 -0.714578 1.794001 15 1 0 1.481265 -1.011749 2.379025 16 6 0 1.220144 0.882504 1.342659 17 1 0 0.377560 1.515486 1.729554 18 1 0 2.126724 1.130577 1.965698 19 6 0 -1.332011 1.203180 -0.239254 20 6 0 -1.567965 -1.057930 -0.181339 21 8 0 -2.043005 0.149335 0.374001 22 8 0 -1.731534 2.331293 0.001200 23 8 0 -2.199810 -2.065546 0.092078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270871 0.8506420 0.6601570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5894289326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 0.032893 -0.014401 0.024027 Ang= 4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.472448867873E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9990 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 0.014854155 0.007989633 0.010763508 2 6 0.012267172 -0.006318472 0.008170274 3 1 0.000221462 -0.000170660 0.000147928 4 1 0.000214001 0.000139007 -0.000195868 5 6 -0.014268056 -0.005777765 -0.008582845 6 1 0.001320541 -0.000857804 -0.001834434 7 6 -0.003387346 0.016254652 -0.002784242 8 1 -0.001226330 -0.000383533 0.001986497 9 6 -0.001414099 -0.017465050 -0.002516232 10 1 0.000224765 0.000543487 0.000918943 11 6 -0.010186428 0.005149262 -0.008831710 12 1 -0.000692938 0.000775932 0.000168158 13 6 0.001820813 0.000309394 -0.000644295 14 1 0.000812306 0.000786071 -0.001114635 15 1 -0.001594272 -0.000697183 -0.000786480 16 6 -0.000958736 0.000542649 -0.000226964 17 1 0.000648918 0.000804177 -0.001355850 18 1 0.000997266 -0.000503393 0.000919776 19 6 0.002133040 -0.001965829 0.002125349 20 6 -0.000154483 0.001098861 0.004010920 21 8 0.001974480 -0.000024107 -0.003491271 22 8 -0.001928782 0.000665129 0.001642687 23 8 -0.001677450 -0.000894460 0.001510785 ------------------------------------------------------------------- Cartesian Forces: Max 0.017465050 RMS 0.005195448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017824522 RMS 0.002365881 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07999 -0.00421 0.00334 0.00699 0.00746 Eigenvalues --- 0.01033 0.01167 0.01495 0.01865 0.02230 Eigenvalues --- 0.02327 0.02562 0.02988 0.03061 0.03248 Eigenvalues --- 0.03412 0.03610 0.03683 0.03758 0.03912 Eigenvalues --- 0.04026 0.04082 0.04291 0.04579 0.06184 Eigenvalues --- 0.06564 0.06741 0.07017 0.07237 0.08112 Eigenvalues --- 0.08519 0.10001 0.10098 0.10656 0.11199 Eigenvalues --- 0.13232 0.14886 0.16824 0.16962 0.23434 Eigenvalues --- 0.27872 0.29393 0.29621 0.29834 0.31218 Eigenvalues --- 0.32234 0.32254 0.32328 0.33317 0.33838 Eigenvalues --- 0.33981 0.35392 0.36639 0.36794 0.37372 Eigenvalues --- 0.38421 0.38999 0.41153 0.46152 0.58148 Eigenvalues --- 0.71375 1.18799 1.19602 Eigenvectors required to have negative eigenvalues: R13 R7 D40 D13 D16 1 -0.58701 -0.58689 -0.12635 0.12264 0.12228 D10 D46 D65 D41 R10 1 -0.11859 0.11399 -0.11332 0.11190 0.10539 RFO step: Lambda0=1.716005685D-06 Lambda=-6.80121095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07965918 RMS(Int)= 0.00487200 Iteration 2 RMS(Cart)= 0.00491081 RMS(Int)= 0.00105589 Iteration 3 RMS(Cart)= 0.00004353 RMS(Int)= 0.00105494 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63582 0.00413 0.00000 0.01751 0.01816 2.65398 R2 2.07639 -0.00031 0.00000 0.00353 0.00353 2.07993 R3 2.66881 -0.01782 0.00000 -0.08569 -0.08577 2.58304 R4 2.07541 -0.00005 0.00000 0.00257 0.00257 2.07798 R5 2.66148 -0.01432 0.00000 -0.06324 -0.06256 2.59892 R6 2.08360 -0.00067 0.00000 -0.00051 -0.00051 2.08309 R7 4.13449 -0.00467 0.00000 -0.01860 -0.01904 4.11545 R8 2.81536 -0.00207 0.00000 0.00137 0.00189 2.81726 R9 2.06951 -0.00122 0.00000 -0.01190 -0.01190 2.05760 R10 2.63370 0.01156 0.00000 0.05855 0.05751 2.69121 R11 2.81233 0.00089 0.00000 -0.00899 -0.00865 2.80368 R12 2.07012 -0.00107 0.00000 -0.00471 -0.00471 2.06541 R13 4.14429 -0.00346 0.00000 -0.11231 -0.11227 4.03202 R14 2.81079 0.00143 0.00000 0.00781 0.00739 2.81818 R15 2.08274 -0.00091 0.00000 -0.00058 -0.00058 2.08216 R16 2.80949 -0.00046 0.00000 0.01292 0.01254 2.82204 R17 2.12405 0.00074 0.00000 0.00275 0.00275 2.12680 R18 2.12731 0.00001 0.00000 -0.00019 -0.00019 2.12712 R19 2.87408 -0.00051 0.00000 -0.00031 -0.00016 2.87393 R20 2.12147 -0.00029 0.00000 -0.00172 -0.00172 2.11975 R21 2.13096 -0.00006 0.00000 -0.00108 -0.00108 2.12988 R22 2.66725 0.00173 0.00000 -0.00353 -0.00366 2.66359 R23 2.30676 -0.00101 0.00000 -0.00135 -0.00135 2.30541 R24 2.66683 0.00180 0.00000 0.00029 0.00062 2.66744 R25 2.30614 -0.00129 0.00000 -0.00074 -0.00074 2.30541 A1 2.11163 -0.00105 0.00000 -0.02802 -0.02789 2.08374 A2 2.05672 0.00232 0.00000 0.01541 0.01499 2.07171 A3 2.10112 -0.00115 0.00000 0.00926 0.00929 2.11041 A4 2.11284 -0.00069 0.00000 -0.02068 -0.02107 2.09177 A5 2.05085 0.00148 0.00000 0.00914 0.00956 2.06041 A6 2.10808 -0.00070 0.00000 0.00842 0.00818 2.11626 A7 2.09076 0.00117 0.00000 0.02806 0.02679 2.11755 A8 1.61660 -0.00060 0.00000 -0.05188 -0.05211 1.56448 A9 2.09801 -0.00065 0.00000 0.02239 0.01986 2.11787 A10 1.73077 -0.00120 0.00000 -0.01004 -0.00911 1.72165 A11 2.01271 0.00005 0.00000 -0.00813 -0.00986 2.00286 A12 1.74655 0.00047 0.00000 -0.03520 -0.03495 1.71160 A13 1.60365 -0.00071 0.00000 -0.02957 -0.02806 1.57559 A14 1.83893 -0.00013 0.00000 0.01957 0.01723 1.85616 A15 1.74336 -0.00046 0.00000 -0.04754 -0.04573 1.69764 A16 2.20156 0.00020 0.00000 -0.00380 -0.00364 2.19792 A17 2.08685 0.00175 0.00000 0.03463 0.03397 2.12082 A18 1.87271 -0.00119 0.00000 -0.00061 -0.00195 1.87076 A19 2.19995 0.00011 0.00000 -0.02998 -0.02847 2.17148 A20 1.90524 -0.00265 0.00000 -0.03163 -0.03313 1.87210 A21 1.86889 -0.00022 0.00000 -0.01095 -0.01271 1.85618 A22 1.50616 0.00124 0.00000 0.04152 0.04112 1.54728 A23 2.09333 0.00073 0.00000 0.02312 0.02224 2.11557 A24 1.78368 0.00025 0.00000 0.02665 0.02855 1.81222 A25 1.63401 -0.00046 0.00000 0.01899 0.01951 1.65352 A26 2.10410 0.00161 0.00000 0.01375 0.01358 2.11768 A27 2.06797 -0.00150 0.00000 -0.00723 -0.00782 2.06015 A28 1.68681 -0.00087 0.00000 0.00389 0.00416 1.69098 A29 1.76105 0.00067 0.00000 -0.00896 -0.00995 1.75110 A30 2.03410 0.00020 0.00000 -0.01206 -0.01145 2.02265 A31 1.92946 -0.00103 0.00000 -0.01957 -0.01945 1.91001 A32 1.88690 -0.00014 0.00000 0.00599 0.00624 1.89314 A33 1.98025 0.00016 0.00000 -0.00357 -0.00413 1.97612 A34 1.83666 0.00078 0.00000 0.01170 0.01166 1.84833 A35 1.91156 0.00124 0.00000 0.01766 0.01767 1.92923 A36 1.91331 -0.00100 0.00000 -0.01135 -0.01105 1.90226 A37 1.97209 -0.00031 0.00000 -0.00378 -0.00553 1.96656 A38 1.93677 -0.00053 0.00000 -0.00180 -0.00112 1.93565 A39 1.85718 0.00086 0.00000 0.00060 0.00097 1.85816 A40 1.92985 0.00083 0.00000 0.00091 0.00133 1.93118 A41 1.89899 -0.00085 0.00000 -0.00042 0.00017 1.89917 A42 1.86393 0.00000 0.00000 0.00503 0.00477 1.86869 A43 1.90197 -0.00136 0.00000 0.00571 0.00113 1.90309 A44 2.35426 0.00065 0.00000 -0.00155 -0.00008 2.35418 A45 2.02591 0.00075 0.00000 -0.00150 -0.00007 2.02584 A46 1.89683 -0.00051 0.00000 0.00671 0.00363 1.90045 A47 2.35498 0.00034 0.00000 0.00108 0.00249 2.35746 A48 2.03073 0.00017 0.00000 -0.00698 -0.00555 2.02519 A49 1.87359 0.00355 0.00000 0.02087 0.01568 1.88927 D1 0.02351 -0.00007 0.00000 -0.00073 -0.00055 0.02295 D2 3.00455 0.00058 0.00000 -0.02161 -0.02133 2.98321 D3 -2.94153 -0.00072 0.00000 0.01948 0.01997 -2.92156 D4 0.03951 -0.00007 0.00000 -0.00140 -0.00082 0.03870 D5 2.98100 -0.00021 0.00000 -0.04482 -0.04637 2.93463 D6 1.19865 0.00134 0.00000 -0.00700 -0.00777 1.19088 D7 -0.60342 0.00128 0.00000 0.06171 0.06233 -0.54109 D8 0.01486 -0.00087 0.00000 -0.02080 -0.02162 -0.00677 D9 -1.76749 0.00069 0.00000 0.01702 0.01698 -1.75052 D10 2.71362 0.00063 0.00000 0.08573 0.08707 2.80069 D11 -1.18719 -0.00147 0.00000 -0.01746 -0.01622 -1.20341 D12 -2.93091 -0.00044 0.00000 -0.03591 -0.03580 -2.96672 D13 0.63622 -0.00127 0.00000 -0.01836 -0.01819 0.61803 D14 1.79431 -0.00082 0.00000 -0.04110 -0.04013 1.75418 D15 0.05059 0.00021 0.00000 -0.05955 -0.05972 -0.00913 D16 -2.66547 -0.00063 0.00000 -0.04200 -0.04210 -2.70757 D17 1.09835 0.00124 0.00000 -0.08715 -0.08785 1.01049 D18 -1.14244 0.00132 0.00000 -0.07702 -0.07767 -1.22011 D19 -3.08247 0.00280 0.00000 -0.06490 -0.06370 3.13701 D20 -1.00903 0.00034 0.00000 -0.10323 -0.10392 -1.11295 D21 3.03338 0.00043 0.00000 -0.09310 -0.09374 2.93964 D22 1.09334 0.00191 0.00000 -0.08098 -0.07977 1.01357 D23 -3.06757 0.00050 0.00000 -0.08204 -0.08220 3.13342 D24 0.97484 0.00058 0.00000 -0.07192 -0.07201 0.90282 D25 -0.96520 0.00207 0.00000 -0.05979 -0.05805 -1.02325 D26 2.61969 -0.00084 0.00000 -0.10302 -0.10352 2.51617 D27 -1.66163 -0.00054 0.00000 -0.09610 -0.09656 -1.75818 D28 0.46441 -0.00180 0.00000 -0.10859 -0.10885 0.35556 D29 -0.94588 0.00087 0.00000 0.00736 0.00685 -0.93903 D30 1.05599 0.00117 0.00000 0.01428 0.01381 1.06980 D31 -3.10116 -0.00009 0.00000 0.00179 0.00152 -3.09964 D32 0.89105 -0.00023 0.00000 -0.02570 -0.02463 0.86642 D33 2.89291 0.00007 0.00000 -0.01878 -0.01766 2.87525 D34 -1.26424 -0.00120 0.00000 -0.03127 -0.02995 -1.29419 D35 1.86083 -0.00065 0.00000 0.11140 0.11118 1.97201 D36 0.12089 -0.00023 0.00000 0.09589 0.09621 0.21710 D37 -1.79763 0.00079 0.00000 0.08478 0.08412 -1.71351 D38 0.04475 0.00030 0.00000 0.13622 0.13590 0.18065 D39 -1.69519 0.00072 0.00000 0.12071 0.12093 -1.57426 D40 2.66948 0.00173 0.00000 0.10960 0.10884 2.77832 D41 -2.57601 -0.00165 0.00000 0.06616 0.06640 -2.50960 D42 1.96724 -0.00123 0.00000 0.05065 0.05143 2.01867 D43 0.04872 -0.00022 0.00000 0.03955 0.03934 0.08806 D44 1.79365 0.00081 0.00000 0.06848 0.06624 1.85989 D45 -1.38968 0.00069 0.00000 0.09415 0.09285 -1.29682 D46 -2.78108 0.00015 0.00000 0.01410 0.01254 -2.76854 D47 0.31878 0.00003 0.00000 0.03977 0.03915 0.35793 D48 -0.11976 0.00148 0.00000 0.06604 0.06567 -0.05410 D49 2.98010 0.00136 0.00000 0.09171 0.09228 3.07238 D50 0.93631 -0.00150 0.00000 -0.09251 -0.09155 0.84476 D51 3.05422 -0.00007 0.00000 -0.07464 -0.07343 2.98079 D52 -1.15678 0.00004 0.00000 -0.08829 -0.08658 -1.24336 D53 -1.28022 -0.00162 0.00000 -0.07064 -0.07035 -1.35058 D54 0.83769 -0.00019 0.00000 -0.05277 -0.05223 0.78546 D55 2.90987 -0.00008 0.00000 -0.06642 -0.06538 2.84449 D56 2.91124 -0.00264 0.00000 -0.10444 -0.10574 2.80550 D57 -1.25404 -0.00121 0.00000 -0.08657 -0.08762 -1.34166 D58 0.81815 -0.00110 0.00000 -0.10022 -0.10077 0.71738 D59 0.03754 -0.00102 0.00000 -0.13277 -0.13208 -0.09454 D60 -3.05100 -0.00201 0.00000 -0.19986 -0.19971 3.03247 D61 2.69994 0.00011 0.00000 -0.17535 -0.17553 2.52441 D62 -0.38860 -0.00087 0.00000 -0.24244 -0.24316 -0.63176 D63 -1.96420 0.00189 0.00000 -0.10508 -0.10259 -2.06679 D64 1.23045 0.00091 0.00000 -0.17218 -0.17022 1.06022 D65 -0.72667 0.00211 0.00000 -0.02441 -0.02453 -0.75119 D66 -2.90568 0.00166 0.00000 -0.02133 -0.02122 -2.92689 D67 1.35619 0.00145 0.00000 -0.02672 -0.02686 1.32933 D68 1.02278 0.00152 0.00000 -0.00948 -0.00974 1.01304 D69 -1.15623 0.00107 0.00000 -0.00639 -0.00643 -1.16266 D70 3.10563 0.00085 0.00000 -0.01178 -0.01207 3.09356 D71 2.82358 0.00094 0.00000 -0.01377 -0.01390 2.80969 D72 0.64457 0.00050 0.00000 -0.01068 -0.01059 0.63399 D73 -1.37675 0.00028 0.00000 -0.01607 -0.01623 -1.39298 D74 0.17463 0.00024 0.00000 0.08644 0.08612 0.26075 D75 2.35739 -0.00005 0.00000 0.08190 0.08150 2.43890 D76 -1.88393 -0.00008 0.00000 0.08828 0.08816 -1.79577 D77 -1.99042 0.00052 0.00000 0.10111 0.10112 -1.88929 D78 0.19235 0.00024 0.00000 0.09658 0.09651 0.28885 D79 2.23421 0.00021 0.00000 0.10295 0.10316 2.33737 D80 2.28588 -0.00055 0.00000 0.08354 0.08346 2.36934 D81 -1.81454 -0.00083 0.00000 0.07900 0.07884 -1.73570 D82 0.22732 -0.00086 0.00000 0.08537 0.08550 0.31281 D83 -0.11210 0.00168 0.00000 0.17210 0.17340 0.06130 D84 2.98766 0.00247 0.00000 0.22496 0.22674 -3.06879 D85 0.14189 -0.00168 0.00000 -0.14655 -0.14760 -0.00571 D86 -2.96673 -0.00159 0.00000 -0.16698 -0.16869 -3.13542 Item Value Threshold Converged? Maximum Force 0.017825 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.515633 0.001800 NO RMS Displacement 0.080329 0.001200 NO Predicted change in Energy=-5.866959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560196 0.914984 0.144891 2 6 0 -0.546244 -0.484005 0.022245 3 1 0 -1.175505 1.511619 -0.545653 4 1 0 -1.130354 -0.969554 -0.772880 5 6 0 0.362223 1.511857 0.958069 6 1 0 0.520386 2.602648 0.941379 7 6 0 1.938958 0.931284 -0.427449 8 1 0 1.439640 1.471454 -1.230232 9 6 0 2.063239 -0.483580 -0.323287 10 1 0 1.810202 -1.186343 -1.121206 11 6 0 0.370167 -1.189409 0.766565 12 1 0 0.541653 -2.264282 0.595460 13 6 0 0.886573 0.823530 2.172084 14 1 0 1.972364 1.084955 2.311214 15 1 0 0.352440 1.234466 3.073671 16 6 0 0.701962 -0.685524 2.132629 17 1 0 1.607548 -1.205655 2.542070 18 1 0 -0.166649 -0.962900 2.795120 19 6 0 3.210031 -0.737796 0.595551 20 6 0 3.073940 1.527238 0.319448 21 8 0 3.820841 0.490534 0.919330 22 8 0 3.697514 -1.730975 1.109637 23 8 0 3.485845 2.660467 0.505053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404424 0.000000 3 H 1.100649 2.168177 0.000000 4 H 2.172295 1.099621 2.491965 0.000000 5 C 1.366884 2.384228 2.150764 3.373629 0.000000 6 H 2.156446 3.392629 2.505524 4.292348 1.102325 7 C 2.563905 2.895082 3.170275 3.626733 2.177801 8 H 2.489973 3.055528 2.703561 3.573872 2.439492 9 C 3.009582 2.632261 3.810476 3.261494 2.918407 10 H 3.411358 2.711752 4.065059 2.969040 3.701393 11 C 2.383385 1.375288 3.377361 2.160970 2.708057 12 H 3.394822 2.163673 4.302115 2.518787 3.797750 13 C 2.492191 2.895586 3.480190 3.994491 1.490828 14 H 3.337020 3.747586 4.272330 4.833167 2.146113 15 H 3.084270 3.615518 3.938392 4.674648 2.133732 16 C 2.847063 2.460152 3.940242 3.446743 2.514656 17 H 3.865578 3.392509 4.966185 4.305897 3.383011 18 H 3.271856 2.839413 4.278060 3.695862 3.127121 19 C 4.141182 3.808241 5.059164 4.556892 3.647242 20 C 3.689481 4.152007 4.336637 5.010313 2.785944 21 O 4.469161 4.563543 5.305871 5.432290 3.606472 22 O 5.104892 4.554870 6.082821 5.237551 4.654363 23 O 4.421185 5.136006 4.914470 6.009947 3.358801 6 7 8 9 10 6 H 0.000000 7 C 2.584472 0.000000 8 H 2.615440 1.088836 0.000000 9 C 3.674859 1.424127 2.243565 0.000000 10 H 4.502704 2.232089 2.685719 1.092967 0.000000 11 C 3.799056 2.895534 3.494447 2.133651 2.374319 12 H 4.879254 3.634618 4.253852 2.515993 2.391257 13 C 2.194081 2.806545 3.507341 3.052861 3.967170 14 H 2.507605 2.743174 3.602085 3.067435 4.119053 15 H 2.539054 3.855748 4.445419 4.173468 5.057902 16 C 3.502017 3.270814 4.062703 2.815205 3.473680 17 H 4.271687 3.673470 4.628755 2.989870 3.668928 18 H 4.076948 4.290276 4.970886 3.863497 4.392662 19 C 4.302599 2.334092 3.368762 1.491316 2.260083 20 C 2.839709 1.483644 2.252900 2.340516 3.322053 21 O 3.918485 2.355750 3.354541 2.362660 3.319394 22 O 5.376128 3.541578 4.563829 2.506017 2.972412 23 O 2.997945 2.500498 2.934608 3.548942 4.500050 11 12 13 14 15 11 C 0.000000 12 H 1.101833 0.000000 13 C 2.508801 3.484149 0.000000 14 H 3.182091 4.025932 1.125452 0.000000 15 H 3.346373 4.291685 1.125622 1.796621 0.000000 16 C 1.493357 2.209312 1.520816 2.186415 2.166584 17 H 2.164208 2.458885 2.185014 2.330939 2.795011 18 H 2.110571 2.652129 2.165360 3.000542 2.274964 19 C 2.880630 3.074150 3.212733 2.792443 4.265761 20 C 3.858817 4.567743 2.951616 2.318666 3.883042 21 O 3.840924 4.294995 3.207835 2.389046 4.150232 22 O 3.388544 3.241643 3.944068 3.514170 4.882702 23 O 4.959575 5.738431 3.592986 2.834622 4.295289 16 17 18 19 20 16 C 0.000000 17 H 1.121724 0.000000 18 H 1.127084 1.808519 0.000000 19 C 2.942066 2.564329 4.036180 0.000000 20 C 3.716210 3.815633 4.778196 2.285855 0.000000 21 O 3.547198 3.226300 4.640166 1.409510 1.411550 22 O 3.333588 2.587621 4.285154 1.219970 3.410160 23 O 4.647006 4.756505 5.631511 3.410639 1.219969 21 22 23 21 O 0.000000 22 O 2.233054 0.000000 23 O 2.234381 4.437915 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.135864 -1.107943 -0.450145 2 6 0 2.359024 0.237666 -0.784722 3 1 0 2.625555 -1.899093 -1.038118 4 1 0 3.001037 0.489456 -1.641220 5 6 0 1.141929 -1.407072 0.439229 6 1 0 0.799097 -2.444095 0.588129 7 6 0 -0.340504 -0.779708 -1.027613 8 1 0 0.042274 -1.512876 -1.735786 9 6 0 -0.218611 0.634648 -1.141091 10 1 0 0.134405 1.154492 -2.035361 11 6 0 1.592469 1.194700 -0.161909 12 1 0 1.603976 2.244641 -0.495866 13 6 0 0.768361 -0.463218 1.531087 14 1 0 -0.343037 -0.509566 1.702226 15 1 0 1.242822 -0.818966 2.487829 16 6 0 1.207670 0.967888 1.263083 17 1 0 0.413138 1.692097 1.583247 18 1 0 2.124459 1.188354 1.880506 19 6 0 -1.285709 1.218580 -0.278334 20 6 0 -1.545035 -1.051336 -0.205103 21 8 0 -2.090905 0.177138 0.225425 22 8 0 -1.585268 2.347020 0.075523 23 8 0 -2.140887 -2.055368 0.148740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298400 0.8888718 0.6789233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6612017464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.022421 0.008886 0.011573 Ang= 3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.462371247823E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9990 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 -0.021154040 -0.013385136 -0.017328224 2 6 -0.014411801 0.011181610 -0.013564031 3 1 -0.001222524 0.000250144 0.000291502 4 1 -0.000854452 0.000024087 0.000031438 5 6 0.017610169 0.012457356 0.018272915 6 1 -0.000413970 0.001323451 -0.000698886 7 6 0.006837776 -0.014114398 0.000133226 8 1 0.001661984 0.001001697 -0.002782324 9 6 -0.000005664 0.016873943 -0.002562984 10 1 0.000471815 -0.001332417 0.000982968 11 6 0.011904933 -0.011971642 0.015102312 12 1 -0.000582688 -0.000824997 0.000241007 13 6 -0.000461288 0.000331541 0.003113983 14 1 -0.001119143 -0.001059819 0.002422776 15 1 -0.000644042 0.000164534 -0.000715399 16 6 -0.000203402 0.000096011 0.000294687 17 1 0.000740915 0.000612091 -0.000640542 18 1 0.001130511 -0.000615762 0.000888660 19 6 -0.001498108 0.001182485 -0.002776878 20 6 0.001220493 -0.002535652 -0.001738080 21 8 -0.000028241 0.000099287 0.001200047 22 8 0.001053435 -0.000622746 -0.000676641 23 8 -0.000032666 0.000864334 0.000508469 ------------------------------------------------------------------- Cartesian Forces: Max 0.021154040 RMS 0.006981789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027863182 RMS 0.003212498 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07984 -0.00014 0.00318 0.00579 0.00744 Eigenvalues --- 0.01047 0.01166 0.01517 0.01884 0.02249 Eigenvalues --- 0.02324 0.02547 0.02988 0.03052 0.03250 Eigenvalues --- 0.03418 0.03601 0.03685 0.03746 0.03863 Eigenvalues --- 0.04031 0.04075 0.04300 0.04553 0.06222 Eigenvalues --- 0.06556 0.06738 0.07019 0.07238 0.08147 Eigenvalues --- 0.08490 0.09949 0.10111 0.10664 0.11354 Eigenvalues --- 0.13165 0.14845 0.16732 0.16956 0.23403 Eigenvalues --- 0.27769 0.29427 0.29672 0.29913 0.31245 Eigenvalues --- 0.32234 0.32263 0.32326 0.33343 0.33871 Eigenvalues --- 0.34150 0.35503 0.36654 0.36765 0.37341 Eigenvalues --- 0.38399 0.39231 0.41256 0.47674 0.58246 Eigenvalues --- 0.71225 1.18808 1.19596 Eigenvectors required to have negative eigenvalues: R7 R13 D40 D13 D16 1 -0.58661 -0.58263 -0.12914 0.12323 0.12315 D10 D46 D65 D28 D41 1 -0.12292 0.11430 -0.11174 0.10954 0.10819 RFO step: Lambda0=5.844493302D-05 Lambda=-5.60762133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11239963 RMS(Int)= 0.00509068 Iteration 2 RMS(Cart)= 0.00647022 RMS(Int)= 0.00136702 Iteration 3 RMS(Cart)= 0.00001653 RMS(Int)= 0.00136696 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65398 -0.00497 0.00000 -0.01377 -0.01267 2.64130 R2 2.07993 0.00064 0.00000 -0.00169 -0.00169 2.07824 R3 2.58304 0.02786 0.00000 0.04310 0.04349 2.62653 R4 2.07798 0.00042 0.00000 -0.00037 -0.00037 2.07761 R5 2.59892 0.02162 0.00000 0.02815 0.02879 2.62771 R6 2.08309 0.00126 0.00000 0.00056 0.00056 2.08365 R7 4.11545 0.00840 0.00000 -0.02964 -0.02986 4.08558 R8 2.81726 0.00337 0.00000 -0.00096 -0.00099 2.81627 R9 2.05760 0.00179 0.00000 0.00685 0.00685 2.06446 R10 2.69121 -0.00857 0.00000 -0.01946 -0.02074 2.67047 R11 2.80368 0.00036 0.00000 0.00812 0.00843 2.81211 R12 2.06541 0.00003 0.00000 -0.00059 -0.00059 2.06482 R13 4.03202 0.00618 0.00000 0.07873 0.07838 4.11039 R14 2.81818 -0.00108 0.00000 -0.00662 -0.00711 2.81106 R15 2.08216 0.00068 0.00000 0.00016 0.00016 2.08233 R16 2.82204 0.00210 0.00000 -0.00615 -0.00621 2.81583 R17 2.12680 -0.00103 0.00000 -0.00211 -0.00211 2.12469 R18 2.12712 -0.00021 0.00000 0.00046 0.00046 2.12757 R19 2.87393 0.00113 0.00000 0.00091 0.00080 2.87473 R20 2.11975 0.00008 0.00000 0.00267 0.00267 2.12242 R21 2.12988 -0.00020 0.00000 -0.00059 -0.00059 2.12929 R22 2.66359 -0.00181 0.00000 0.00115 0.00113 2.66472 R23 2.30541 0.00064 0.00000 0.00089 0.00089 2.30630 R24 2.66744 -0.00222 0.00000 -0.00370 -0.00321 2.66423 R25 2.30541 0.00087 0.00000 0.00065 0.00065 2.30606 A1 2.08374 0.00123 0.00000 0.01262 0.01306 2.09679 A2 2.07171 -0.00308 0.00000 -0.00592 -0.00708 2.06463 A3 2.11041 0.00178 0.00000 -0.00407 -0.00360 2.10680 A4 2.09177 0.00037 0.00000 0.00789 0.00809 2.09985 A5 2.06041 -0.00166 0.00000 0.00051 -0.00031 2.06010 A6 2.11626 0.00124 0.00000 -0.00628 -0.00584 2.11042 A7 2.11755 -0.00120 0.00000 -0.01385 -0.01394 2.10361 A8 1.56448 0.00073 0.00000 0.04896 0.04831 1.61279 A9 2.11787 0.00028 0.00000 -0.01753 -0.01960 2.09827 A10 1.72165 0.00085 0.00000 -0.01074 -0.00892 1.71274 A11 2.00286 0.00066 0.00000 0.01059 0.01053 2.01338 A12 1.71160 -0.00085 0.00000 0.02412 0.02311 1.73471 A13 1.57559 0.00059 0.00000 -0.00563 -0.00340 1.57220 A14 1.85616 0.00012 0.00000 0.01642 0.01090 1.86705 A15 1.69764 -0.00024 0.00000 0.03840 0.04112 1.73876 A16 2.19792 0.00016 0.00000 -0.00049 -0.00013 2.19779 A17 2.12082 -0.00102 0.00000 -0.01719 -0.01778 2.10304 A18 1.87076 0.00056 0.00000 -0.00379 -0.00446 1.86631 A19 2.17148 0.00126 0.00000 0.01890 0.01951 2.19099 A20 1.87210 0.00305 0.00000 0.01398 0.00867 1.88078 A21 1.85618 -0.00019 0.00000 0.01061 0.01020 1.86638 A22 1.54728 -0.00126 0.00000 -0.00466 -0.00295 1.54433 A23 2.11557 -0.00156 0.00000 -0.00234 -0.00374 2.11183 A24 1.81222 -0.00087 0.00000 -0.06187 -0.05914 1.75309 A25 1.65352 0.00031 0.00000 -0.03303 -0.03344 1.62008 A26 2.11768 -0.00201 0.00000 -0.00476 -0.00481 2.11287 A27 2.06015 0.00172 0.00000 0.01957 0.01859 2.07874 A28 1.69098 0.00108 0.00000 -0.00154 0.00016 1.69114 A29 1.75110 -0.00114 0.00000 0.00027 -0.00129 1.74981 A30 2.02265 0.00013 0.00000 0.00011 0.00058 2.02324 A31 1.91001 0.00093 0.00000 0.00955 0.01063 1.92064 A32 1.89314 -0.00034 0.00000 -0.01349 -0.01223 1.88091 A33 1.97612 0.00065 0.00000 0.00864 0.00490 1.98102 A34 1.84833 -0.00020 0.00000 0.00260 0.00205 1.85038 A35 1.92923 -0.00200 0.00000 -0.00941 -0.00883 1.92040 A36 1.90226 0.00093 0.00000 0.00154 0.00317 1.90543 A37 1.96656 0.00121 0.00000 0.01641 0.01227 1.97883 A38 1.93565 0.00037 0.00000 -0.00907 -0.00753 1.92811 A39 1.85816 -0.00071 0.00000 0.00623 0.00716 1.86532 A40 1.93118 -0.00166 0.00000 -0.00675 -0.00604 1.92514 A41 1.89917 0.00073 0.00000 -0.00038 0.00122 1.90038 A42 1.86869 0.00006 0.00000 -0.00693 -0.00755 1.86115 A43 1.90309 0.00183 0.00000 0.00266 0.00067 1.90376 A44 2.35418 -0.00085 0.00000 -0.00089 -0.00001 2.35416 A45 2.02584 -0.00098 0.00000 -0.00150 -0.00060 2.02523 A46 1.90045 0.00082 0.00000 0.00329 0.00250 1.90295 A47 2.35746 -0.00047 0.00000 -0.00458 -0.00424 2.35322 A48 2.02519 -0.00035 0.00000 0.00115 0.00155 2.02674 A49 1.88927 -0.00294 0.00000 -0.00424 -0.00559 1.88368 D1 0.02295 -0.00003 0.00000 -0.01706 -0.01687 0.00609 D2 2.98321 -0.00018 0.00000 -0.00489 -0.00526 2.97795 D3 -2.92156 0.00018 0.00000 -0.03130 -0.03027 -2.95183 D4 0.03870 0.00003 0.00000 -0.01912 -0.01867 0.02003 D5 2.93463 -0.00022 0.00000 0.02668 0.02547 2.96010 D6 1.19088 -0.00155 0.00000 0.01048 0.00813 1.19901 D7 -0.54109 -0.00103 0.00000 -0.04638 -0.04584 -0.58694 D8 -0.00677 0.00007 0.00000 0.01028 0.01004 0.00328 D9 -1.75052 -0.00126 0.00000 -0.00592 -0.00730 -1.75782 D10 2.80069 -0.00074 0.00000 -0.06278 -0.06127 2.73942 D11 -1.20341 0.00126 0.00000 0.00400 0.00676 -1.19665 D12 -2.96672 0.00019 0.00000 0.02782 0.02842 -2.93830 D13 0.61803 0.00050 0.00000 -0.01020 -0.01027 0.60776 D14 1.75418 0.00101 0.00000 0.01791 0.01995 1.77413 D15 -0.00913 -0.00007 0.00000 0.04172 0.04161 0.03249 D16 -2.70757 0.00025 0.00000 0.00370 0.00293 -2.70464 D17 1.01049 -0.00049 0.00000 0.13919 0.13918 1.14967 D18 -1.22011 -0.00092 0.00000 0.13799 0.13803 -1.08207 D19 3.13701 -0.00146 0.00000 0.12420 0.12440 -3.02177 D20 -1.11295 0.00052 0.00000 0.14562 0.14546 -0.96749 D21 2.93964 0.00010 0.00000 0.14442 0.14432 3.08396 D22 1.01357 -0.00045 0.00000 0.13063 0.13069 1.14426 D23 3.13342 -0.00017 0.00000 0.13132 0.13107 -3.01869 D24 0.90282 -0.00059 0.00000 0.13012 0.12993 1.03275 D25 -1.02325 -0.00113 0.00000 0.11633 0.11630 -0.90695 D26 2.51617 0.00077 0.00000 0.14333 0.14215 2.65832 D27 -1.75818 0.00084 0.00000 0.14415 0.14350 -1.61468 D28 0.35556 0.00221 0.00000 0.14223 0.14207 0.49763 D29 -0.93903 -0.00032 0.00000 0.07076 0.07030 -0.86873 D30 1.06980 -0.00025 0.00000 0.07158 0.07165 1.14145 D31 -3.09964 0.00112 0.00000 0.06966 0.07022 -3.02942 D32 0.86642 0.00038 0.00000 0.07359 0.07499 0.94141 D33 2.87525 0.00045 0.00000 0.07440 0.07634 2.95159 D34 -1.29419 0.00182 0.00000 0.07249 0.07491 -1.21928 D35 1.97201 0.00085 0.00000 -0.14917 -0.15063 1.82138 D36 0.21710 -0.00038 0.00000 -0.16210 -0.16239 0.05471 D37 -1.71351 -0.00061 0.00000 -0.10276 -0.10362 -1.81713 D38 0.18065 -0.00010 0.00000 -0.15479 -0.15492 0.02573 D39 -1.57426 -0.00132 0.00000 -0.16772 -0.16668 -1.74094 D40 2.77832 -0.00156 0.00000 -0.10837 -0.10791 2.67041 D41 -2.50960 0.00084 0.00000 -0.10156 -0.10217 -2.61177 D42 2.01867 -0.00039 0.00000 -0.11449 -0.11392 1.90475 D43 0.08806 -0.00062 0.00000 -0.05515 -0.05516 0.03290 D44 1.85989 0.00017 0.00000 0.03016 0.02597 1.88586 D45 -1.29682 0.00031 0.00000 0.01740 0.01412 -1.28270 D46 -2.76854 0.00054 0.00000 0.04443 0.04369 -2.72485 D47 0.35793 0.00068 0.00000 0.03167 0.03184 0.38977 D48 -0.05410 0.00000 0.00000 -0.00092 -0.00033 -0.05443 D49 3.07238 0.00014 0.00000 -0.01368 -0.01219 3.06019 D50 0.84476 0.00277 0.00000 0.14502 0.14505 0.98982 D51 2.98079 0.00097 0.00000 0.13342 0.13403 3.11482 D52 -1.24336 0.00114 0.00000 0.13318 0.13438 -1.10898 D53 -1.35058 0.00130 0.00000 0.12387 0.12357 -1.22700 D54 0.78546 -0.00050 0.00000 0.11227 0.11254 0.89800 D55 2.84449 -0.00034 0.00000 0.11203 0.11290 2.95738 D56 2.80550 0.00337 0.00000 0.13534 0.13420 2.93970 D57 -1.34166 0.00157 0.00000 0.12375 0.12318 -1.21848 D58 0.71738 0.00174 0.00000 0.12351 0.12353 0.84090 D59 -0.09454 0.00082 0.00000 0.09383 0.09335 -0.00119 D60 3.03247 0.00141 0.00000 0.11804 0.11685 -3.13386 D61 2.52441 0.00046 0.00000 0.14632 0.14634 2.67075 D62 -0.63176 0.00106 0.00000 0.17053 0.16984 -0.46192 D63 -2.06679 -0.00213 0.00000 0.10029 0.10460 -1.96219 D64 1.06022 -0.00154 0.00000 0.12450 0.12810 1.18833 D65 -0.75119 -0.00146 0.00000 0.10610 0.10597 -0.64522 D66 -2.92689 -0.00047 0.00000 0.10966 0.11058 -2.81631 D67 1.32933 -0.00033 0.00000 0.11903 0.11938 1.44871 D68 1.01304 -0.00127 0.00000 0.07330 0.07123 1.08427 D69 -1.16266 -0.00027 0.00000 0.07686 0.07584 -1.08682 D70 3.09356 -0.00013 0.00000 0.08623 0.08464 -3.10499 D71 2.80969 -0.00059 0.00000 0.07172 0.07089 2.88058 D72 0.63399 0.00040 0.00000 0.07528 0.07550 0.70949 D73 -1.39298 0.00054 0.00000 0.08464 0.08430 -1.30868 D74 0.26075 -0.00099 0.00000 -0.16197 -0.16232 0.09843 D75 2.43890 -0.00088 0.00000 -0.16684 -0.16777 2.27113 D76 -1.79577 -0.00132 0.00000 -0.17940 -0.17965 -1.97542 D77 -1.88929 -0.00117 0.00000 -0.17364 -0.17310 -2.06239 D78 0.28885 -0.00106 0.00000 -0.17850 -0.17854 0.11031 D79 2.33737 -0.00151 0.00000 -0.19106 -0.19043 2.14694 D80 2.36934 -0.00033 0.00000 -0.17236 -0.17242 2.19691 D81 -1.73570 -0.00022 0.00000 -0.17722 -0.17787 -1.91357 D82 0.31281 -0.00067 0.00000 -0.18978 -0.18975 0.12306 D83 0.06130 -0.00094 0.00000 -0.09589 -0.09429 -0.03298 D84 -3.06879 -0.00141 0.00000 -0.11499 -0.11282 3.10157 D85 -0.00571 0.00052 0.00000 0.06068 0.05932 0.05360 D86 -3.13542 0.00041 0.00000 0.07077 0.06874 -3.06668 Item Value Threshold Converged? Maximum Force 0.027863 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.543196 0.001800 NO RMS Displacement 0.112227 0.001200 NO Predicted change in Energy=-4.087546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589981 0.872737 0.101422 2 6 0 -0.556144 -0.523631 0.050184 3 1 0 -1.215940 1.436213 -0.605780 4 1 0 -1.149598 -1.065929 -0.699790 5 6 0 0.339971 1.525340 0.902118 6 1 0 0.461260 2.619599 0.841616 7 6 0 1.980987 0.963899 -0.388650 8 1 0 1.566877 1.583712 -1.187286 9 6 0 2.045557 -0.447770 -0.383558 10 1 0 1.708496 -1.101815 -1.191342 11 6 0 0.392527 -1.183219 0.823827 12 1 0 0.593642 -2.257459 0.683145 13 6 0 0.805347 0.900867 2.172735 14 1 0 1.844256 1.254058 2.417802 15 1 0 0.145030 1.278083 3.002951 16 6 0 0.763133 -0.619652 2.152494 17 1 0 1.745051 -1.041399 2.498047 18 1 0 -0.015694 -0.972654 2.886277 19 6 0 3.197825 -0.825736 0.477969 20 6 0 3.121769 1.452873 0.432315 21 8 0 3.806475 0.345701 0.973635 22 8 0 3.706315 -1.880455 0.822190 23 8 0 3.579420 2.551655 0.701389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397717 0.000000 3 H 1.099757 2.169472 0.000000 4 H 2.171068 1.099424 2.504786 0.000000 5 C 1.389898 2.393135 2.168539 3.391106 0.000000 6 H 2.168991 3.397260 2.511645 4.307425 1.102622 7 C 2.618847 2.973610 3.238915 3.744004 2.161998 8 H 2.611186 3.237197 2.846748 3.825896 2.423699 9 C 2.987474 2.638700 3.773080 3.269730 2.907774 10 H 3.294403 2.646560 3.916222 2.900278 3.627311 11 C 2.390428 1.390525 3.390040 2.171017 2.710200 12 H 3.396688 2.174582 4.310351 2.524111 3.797613 13 C 2.497612 2.896217 3.477404 3.992680 1.490304 14 H 3.381794 3.811524 4.305813 4.905597 2.152618 15 H 3.020499 3.529398 3.860075 4.569545 2.124296 16 C 2.874898 2.483832 3.968802 3.463123 2.518630 17 H 3.854880 3.399356 4.953763 4.313439 3.333075 18 H 3.389792 2.921837 4.408820 3.762221 3.209884 19 C 4.168222 3.790324 5.076637 4.510531 3.724888 20 C 3.771358 4.192808 4.460229 5.086315 2.822122 21 O 4.513020 4.543231 5.376655 5.418090 3.662419 22 O 5.153420 4.539331 6.104751 5.153617 4.789374 23 O 4.534604 5.194646 5.093955 6.116684 3.404063 6 7 8 9 10 6 H 0.000000 7 C 2.562122 0.000000 8 H 2.532172 1.092463 0.000000 9 C 3.663304 1.413153 2.236522 0.000000 10 H 4.420118 2.232877 2.689262 1.092658 0.000000 11 C 3.803481 2.933159 3.616570 2.175125 2.408175 12 H 4.881427 3.667508 4.381813 2.553603 2.468220 13 C 2.200979 2.819006 3.512256 3.145087 4.017888 14 H 2.502347 2.824723 3.630739 3.283954 4.312133 15 H 2.563403 3.869420 4.435442 4.249589 5.069559 16 C 3.507460 3.232370 4.081048 2.847053 3.508195 17 H 4.218387 3.522770 4.528204 2.957422 3.690065 18 H 4.160818 4.296757 5.062949 3.900779 4.429050 19 C 4.414902 2.331205 3.352388 1.487551 2.254089 20 C 2.933784 1.488107 2.248981 2.331592 3.340663 21 O 4.047036 2.360168 3.349336 2.360593 3.344240 22 O 5.548085 3.540232 4.540445 2.502905 2.941407 23 O 3.122051 2.502827 2.924779 3.539264 4.520025 11 12 13 14 15 11 C 0.000000 12 H 1.101920 0.000000 13 C 2.516622 3.498388 0.000000 14 H 3.254012 4.111425 1.124338 0.000000 15 H 3.296641 4.252388 1.125864 1.797317 0.000000 16 C 1.490071 2.206835 1.521240 2.179451 2.169499 17 H 2.156953 2.469497 2.182034 2.299001 2.862689 18 H 2.112979 2.622175 2.166410 2.938900 2.259482 19 C 2.849053 2.978875 3.402549 3.149705 4.485660 20 C 3.814580 4.496766 2.949506 2.369330 3.936966 21 O 3.743671 4.145253 3.279149 2.600198 4.288780 22 O 3.386345 3.138503 4.239734 3.979751 5.235918 23 O 4.911269 5.660634 3.547597 2.764168 4.325992 16 17 18 19 20 16 C 0.000000 17 H 1.123139 0.000000 18 H 1.126773 1.804348 0.000000 19 C 2.962133 2.497554 4.018486 0.000000 20 C 3.580160 3.519090 4.663559 2.280335 0.000000 21 O 3.403461 2.915021 4.472721 1.410108 1.409851 22 O 3.467226 2.712761 4.351771 1.220443 3.406578 23 O 4.482674 4.416212 5.488108 3.406215 1.220314 21 22 23 21 O 0.000000 22 O 2.233548 0.000000 23 O 2.234257 4.435571 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.254341 -0.854002 -0.616944 2 6 0 2.340640 0.537362 -0.718294 3 1 0 2.817013 -1.494207 -1.311927 4 1 0 2.965926 0.999389 -1.495651 5 6 0 1.285186 -1.394762 0.219796 6 1 0 1.068612 -2.475736 0.200704 7 6 0 -0.322854 -0.737886 -1.067432 8 1 0 0.022358 -1.418915 -1.848778 9 6 0 -0.264883 0.673355 -1.112619 10 1 0 0.113697 1.266955 -1.948213 11 6 0 1.465967 1.303689 0.044103 12 1 0 1.356229 2.385798 -0.132608 13 6 0 0.897365 -0.688154 1.473313 14 1 0 -0.163885 -0.940723 1.745511 15 1 0 1.536620 -1.092254 2.307355 16 6 0 1.070694 0.821271 1.397375 17 1 0 0.135011 1.338761 1.741092 18 1 0 1.889563 1.130475 2.106928 19 6 0 -1.365237 1.180108 -0.249351 20 6 0 -1.487507 -1.096663 -0.213426 21 8 0 -2.064462 0.084166 0.296911 22 8 0 -1.774568 2.286485 0.063475 23 8 0 -2.033899 -2.141334 0.101672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221818 0.8770966 0.6733382 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4263037999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998512 -0.043126 -0.001886 -0.033317 Ang= -6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499644054485E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9989 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 -0.003005793 -0.001600100 -0.003009571 2 6 -0.002211231 0.000890803 -0.002436074 3 1 -0.000463914 0.000119174 0.000275321 4 1 -0.000146271 -0.000028772 -0.000053062 5 6 0.002048329 0.002778433 0.003830266 6 1 0.000186604 0.000090445 -0.000591195 7 6 0.001415236 -0.003606687 -0.000622383 8 1 0.000457038 0.000025698 -0.000309950 9 6 -0.000710249 0.003890087 -0.000319433 10 1 0.000673153 -0.000415599 0.000286318 11 6 0.002580471 -0.001480590 0.002639236 12 1 -0.000718327 -0.000174865 0.000005639 13 6 0.000242146 0.000361241 0.000588967 14 1 -0.000156472 -0.000028242 0.000563829 15 1 -0.000414914 -0.000061818 -0.000325458 16 6 -0.000317937 -0.000303658 0.000006926 17 1 0.000413600 0.000343676 -0.000557428 18 1 0.000574194 -0.000446850 0.000342308 19 6 -0.000336327 0.000167479 -0.000117063 20 6 0.000422721 -0.000481473 -0.000636951 21 8 0.000340624 -0.000068957 -0.000778289 22 8 -0.000201694 -0.000149660 0.000308872 23 8 -0.000670987 0.000180234 0.000909174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890087 RMS 0.001284579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004465925 RMS 0.000571159 Search for a saddle point. Step number 20 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 8 9 10 11 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07944 0.00141 0.00341 0.00642 0.00728 Eigenvalues --- 0.01018 0.01156 0.01537 0.01891 0.02277 Eigenvalues --- 0.02326 0.02556 0.02990 0.03075 0.03248 Eigenvalues --- 0.03410 0.03612 0.03692 0.03763 0.03894 Eigenvalues --- 0.04023 0.04072 0.04295 0.04556 0.06310 Eigenvalues --- 0.06560 0.06764 0.07018 0.07238 0.08240 Eigenvalues --- 0.08471 0.09998 0.10156 0.10696 0.11320 Eigenvalues --- 0.13243 0.14900 0.16831 0.16957 0.23445 Eigenvalues --- 0.27919 0.29493 0.29667 0.30030 0.31262 Eigenvalues --- 0.32234 0.32277 0.32329 0.33346 0.33902 Eigenvalues --- 0.34309 0.35543 0.36677 0.36813 0.37378 Eigenvalues --- 0.38443 0.39369 0.41241 0.48473 0.58376 Eigenvalues --- 0.71363 1.18808 1.19599 Eigenvectors required to have negative eigenvalues: R7 R13 D40 D13 D16 1 -0.58850 -0.57506 -0.12855 0.12600 0.12419 D10 D65 D46 D41 D28 1 -0.12277 -0.11474 0.11349 0.11270 0.11029 RFO step: Lambda0=7.130199029D-06 Lambda=-8.28105689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03877969 RMS(Int)= 0.00076625 Iteration 2 RMS(Cart)= 0.00095367 RMS(Int)= 0.00012478 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 -0.00005 0.00000 -0.00030 -0.00023 2.64107 R2 2.07824 0.00015 0.00000 -0.00038 -0.00038 2.07785 R3 2.62653 0.00447 0.00000 0.00895 0.00896 2.63548 R4 2.07761 0.00013 0.00000 -0.00024 -0.00024 2.07737 R5 2.62771 0.00348 0.00000 0.01083 0.01089 2.63860 R6 2.08365 0.00014 0.00000 -0.00073 -0.00073 2.08293 R7 4.08558 0.00169 0.00000 0.02568 0.02565 4.11124 R8 2.81627 0.00057 0.00000 -0.00064 -0.00064 2.81563 R9 2.06446 0.00007 0.00000 -0.00096 -0.00096 2.06350 R10 2.67047 -0.00227 0.00000 -0.00897 -0.00908 2.66139 R11 2.81211 -0.00011 0.00000 -0.00071 -0.00076 2.81135 R12 2.06482 -0.00017 0.00000 -0.00030 -0.00030 2.06453 R13 4.11039 0.00068 0.00000 -0.02927 -0.02932 4.08108 R14 2.81106 -0.00024 0.00000 0.00311 0.00316 2.81422 R15 2.08233 0.00004 0.00000 0.00068 0.00068 2.08301 R16 2.81583 0.00019 0.00000 -0.00097 -0.00093 2.81489 R17 2.12469 -0.00003 0.00000 -0.00013 -0.00013 2.12456 R18 2.12757 -0.00002 0.00000 0.00016 0.00016 2.12773 R19 2.87473 0.00051 0.00000 0.00292 0.00297 2.87770 R20 2.12242 0.00006 0.00000 0.00151 0.00151 2.12394 R21 2.12929 -0.00003 0.00000 -0.00111 -0.00111 2.12819 R22 2.66472 -0.00047 0.00000 -0.00261 -0.00258 2.66214 R23 2.30630 0.00013 0.00000 0.00022 0.00022 2.30653 R24 2.66423 -0.00043 0.00000 -0.00064 -0.00068 2.66356 R25 2.30606 0.00011 0.00000 0.00043 0.00043 2.30649 A1 2.09679 0.00027 0.00000 0.00478 0.00481 2.10160 A2 2.06463 -0.00057 0.00000 -0.00270 -0.00288 2.06175 A3 2.10680 0.00030 0.00000 0.00073 0.00075 2.10755 A4 2.09985 0.00013 0.00000 0.00210 0.00213 2.10199 A5 2.06010 -0.00039 0.00000 -0.00094 -0.00103 2.05906 A6 2.11042 0.00025 0.00000 -0.00122 -0.00117 2.10926 A7 2.10361 -0.00033 0.00000 -0.00351 -0.00347 2.10014 A8 1.61279 0.00013 0.00000 0.00234 0.00238 1.61517 A9 2.09827 0.00021 0.00000 -0.00365 -0.00383 2.09443 A10 1.71274 0.00024 0.00000 -0.00705 -0.00699 1.70574 A11 2.01338 0.00017 0.00000 0.00898 0.00913 2.02252 A12 1.73471 -0.00052 0.00000 -0.00057 -0.00068 1.73403 A13 1.57220 0.00017 0.00000 -0.00427 -0.00418 1.56802 A14 1.86705 0.00018 0.00000 0.00612 0.00581 1.87287 A15 1.73876 -0.00056 0.00000 -0.01023 -0.01006 1.72869 A16 2.19779 -0.00001 0.00000 0.00242 0.00256 2.20035 A17 2.10304 -0.00011 0.00000 -0.00071 -0.00075 2.10229 A18 1.86631 0.00019 0.00000 0.00222 0.00210 1.86841 A19 2.19099 0.00030 0.00000 0.01015 0.01018 2.20117 A20 1.88078 0.00060 0.00000 -0.00176 -0.00219 1.87859 A21 1.86638 0.00015 0.00000 0.00020 0.00004 1.86643 A22 1.54433 -0.00006 0.00000 0.02478 0.02476 1.56910 A23 2.11183 -0.00044 0.00000 -0.01401 -0.01388 2.09795 A24 1.75309 -0.00063 0.00000 -0.02055 -0.02039 1.73270 A25 1.62008 0.00027 0.00000 0.00492 0.00499 1.62507 A26 2.11287 -0.00051 0.00000 -0.01384 -0.01386 2.09902 A27 2.07874 0.00043 0.00000 0.00665 0.00649 2.08523 A28 1.69114 0.00027 0.00000 0.00978 0.00988 1.70102 A29 1.74981 -0.00051 0.00000 -0.00145 -0.00164 1.74817 A30 2.02324 0.00005 0.00000 0.00176 0.00187 2.02510 A31 1.92064 0.00015 0.00000 0.00253 0.00274 1.92338 A32 1.88091 -0.00008 0.00000 -0.00515 -0.00499 1.87591 A33 1.98102 -0.00001 0.00000 -0.00017 -0.00076 1.98027 A34 1.85038 0.00000 0.00000 0.00274 0.00265 1.85304 A35 1.92040 -0.00027 0.00000 -0.00130 -0.00113 1.91927 A36 1.90543 0.00022 0.00000 0.00148 0.00165 1.90708 A37 1.97883 0.00028 0.00000 0.00246 0.00189 1.98071 A38 1.92811 -0.00006 0.00000 -0.00250 -0.00235 1.92577 A39 1.86532 -0.00013 0.00000 0.00403 0.00417 1.86949 A40 1.92514 -0.00031 0.00000 -0.00583 -0.00564 1.91950 A41 1.90038 0.00019 0.00000 0.00629 0.00640 1.90678 A42 1.86115 0.00003 0.00000 -0.00434 -0.00441 1.85674 A43 1.90376 0.00012 0.00000 -0.00012 -0.00023 1.90353 A44 2.35416 -0.00011 0.00000 -0.00138 -0.00134 2.35282 A45 2.02523 -0.00001 0.00000 0.00157 0.00161 2.02684 A46 1.90295 0.00002 0.00000 0.00058 0.00021 1.90316 A47 2.35322 -0.00007 0.00000 0.00057 0.00057 2.35379 A48 2.02674 0.00005 0.00000 -0.00051 -0.00051 2.02622 A49 1.88368 -0.00047 0.00000 -0.00024 -0.00051 1.88317 D1 0.00609 0.00004 0.00000 0.00092 0.00097 0.00705 D2 2.97795 0.00000 0.00000 0.00037 0.00042 2.97837 D3 -2.95183 0.00001 0.00000 -0.01625 -0.01621 -2.96804 D4 0.02003 -0.00002 0.00000 -0.01679 -0.01676 0.00327 D5 2.96010 -0.00023 0.00000 -0.01489 -0.01487 2.94523 D6 1.19901 -0.00054 0.00000 -0.00751 -0.00759 1.19142 D7 -0.58694 -0.00004 0.00000 -0.00765 -0.00757 -0.59451 D8 0.00328 -0.00025 0.00000 -0.03260 -0.03255 -0.02927 D9 -1.75782 -0.00056 0.00000 -0.02522 -0.02527 -1.78309 D10 2.73942 -0.00006 0.00000 -0.02536 -0.02525 2.71417 D11 -1.19665 0.00035 0.00000 -0.00204 -0.00196 -1.19861 D12 -2.93830 -0.00006 0.00000 -0.01448 -0.01440 -2.95270 D13 0.60776 0.00000 0.00000 0.00036 0.00030 0.60806 D14 1.77413 0.00031 0.00000 -0.00226 -0.00217 1.77196 D15 0.03249 -0.00010 0.00000 -0.01469 -0.01461 0.01787 D16 -2.70464 -0.00005 0.00000 0.00015 0.00008 -2.70456 D17 1.14967 -0.00008 0.00000 0.03416 0.03420 1.18387 D18 -1.08207 -0.00017 0.00000 0.03176 0.03169 -1.05038 D19 -3.02177 -0.00022 0.00000 0.03153 0.03166 -2.99012 D20 -0.96749 0.00020 0.00000 0.03825 0.03823 -0.92925 D21 3.08396 0.00010 0.00000 0.03585 0.03572 3.11968 D22 1.14426 0.00006 0.00000 0.03562 0.03568 1.17994 D23 -3.01869 0.00008 0.00000 0.03085 0.03069 -2.98800 D24 1.03275 -0.00001 0.00000 0.02845 0.02818 1.06093 D25 -0.90695 -0.00006 0.00000 0.02823 0.02815 -0.87880 D26 2.65832 0.00007 0.00000 0.04987 0.04979 2.70811 D27 -1.61468 0.00010 0.00000 0.05160 0.05160 -1.56308 D28 0.49763 0.00032 0.00000 0.04975 0.04973 0.54736 D29 -0.86873 0.00013 0.00000 0.05415 0.05413 -0.81460 D30 1.14145 0.00017 0.00000 0.05588 0.05594 1.19739 D31 -3.02942 0.00038 0.00000 0.05403 0.05407 -2.97535 D32 0.94141 0.00018 0.00000 0.04836 0.04836 0.98978 D33 2.95159 0.00022 0.00000 0.05009 0.05018 3.00177 D34 -1.21928 0.00043 0.00000 0.04824 0.04830 -1.17098 D35 1.82138 0.00048 0.00000 -0.00242 -0.00242 1.81896 D36 0.05471 -0.00005 0.00000 -0.03836 -0.03837 0.01634 D37 -1.81713 0.00035 0.00000 -0.01449 -0.01449 -1.83163 D38 0.02573 0.00012 0.00000 -0.00289 -0.00286 0.02288 D39 -1.74094 -0.00041 0.00000 -0.03883 -0.03881 -1.77974 D40 2.67041 -0.00002 0.00000 -0.01496 -0.01493 2.65548 D41 -2.61177 0.00001 0.00000 -0.01051 -0.01050 -2.62227 D42 1.90475 -0.00053 0.00000 -0.04646 -0.04645 1.85829 D43 0.03290 -0.00013 0.00000 -0.02258 -0.02258 0.01033 D44 1.88586 0.00025 0.00000 0.04434 0.04410 1.92996 D45 -1.28270 0.00056 0.00000 0.07585 0.07565 -1.20705 D46 -2.72485 0.00008 0.00000 0.03289 0.03289 -2.69196 D47 0.38977 0.00039 0.00000 0.06440 0.06444 0.45421 D48 -0.05443 0.00021 0.00000 0.04104 0.04111 -0.01332 D49 3.06019 0.00052 0.00000 0.07255 0.07266 3.13285 D50 0.98982 0.00050 0.00000 0.03279 0.03287 1.02268 D51 3.11482 0.00006 0.00000 0.02088 0.02103 3.13585 D52 -1.10898 0.00007 0.00000 0.02501 0.02527 -1.08372 D53 -1.22700 0.00008 0.00000 0.01285 0.01273 -1.21427 D54 0.89800 -0.00036 0.00000 0.00094 0.00089 0.89889 D55 2.95738 -0.00035 0.00000 0.00506 0.00513 2.96251 D56 2.93970 0.00059 0.00000 0.02385 0.02385 2.96355 D57 -1.21848 0.00015 0.00000 0.01194 0.01201 -1.20647 D58 0.84090 0.00016 0.00000 0.01607 0.01625 0.85715 D59 -0.00119 0.00000 0.00000 -0.00288 -0.00295 -0.00414 D60 -3.13386 -0.00004 0.00000 -0.01256 -0.01266 3.13666 D61 2.67075 0.00011 0.00000 -0.00623 -0.00621 2.66454 D62 -0.46192 0.00007 0.00000 -0.01591 -0.01592 -0.47784 D63 -1.96219 -0.00045 0.00000 0.00730 0.00755 -1.95463 D64 1.18833 -0.00049 0.00000 -0.00238 -0.00216 1.18617 D65 -0.64522 -0.00014 0.00000 0.04133 0.04136 -0.60386 D66 -2.81631 0.00010 0.00000 0.04915 0.04922 -2.76710 D67 1.44871 0.00017 0.00000 0.05333 0.05333 1.50204 D68 1.08427 -0.00001 0.00000 0.04807 0.04805 1.13231 D69 -1.08682 0.00024 0.00000 0.05589 0.05590 -1.03092 D70 -3.10499 0.00031 0.00000 0.06008 0.06001 -3.04497 D71 2.88058 0.00005 0.00000 0.05906 0.05909 2.93967 D72 0.70949 0.00029 0.00000 0.06688 0.06695 0.77643 D73 -1.30868 0.00036 0.00000 0.07107 0.07106 -1.23762 D74 0.09843 -0.00021 0.00000 -0.06172 -0.06168 0.03675 D75 2.27113 -0.00032 0.00000 -0.06773 -0.06775 2.20339 D76 -1.97542 -0.00035 0.00000 -0.07261 -0.07256 -2.04798 D77 -2.06239 -0.00019 0.00000 -0.06392 -0.06385 -2.12624 D78 0.11031 -0.00030 0.00000 -0.06993 -0.06992 0.04040 D79 2.14694 -0.00034 0.00000 -0.07481 -0.07473 2.07222 D80 2.19691 -0.00016 0.00000 -0.06734 -0.06736 2.12955 D81 -1.91357 -0.00027 0.00000 -0.07335 -0.07343 -1.98700 D82 0.12306 -0.00030 0.00000 -0.07823 -0.07824 0.04482 D83 -0.03298 0.00015 0.00000 0.02868 0.02876 -0.00422 D84 3.10157 0.00018 0.00000 0.03630 0.03642 3.13800 D85 0.05360 -0.00024 0.00000 -0.04287 -0.04293 0.01068 D86 -3.06668 -0.00048 0.00000 -0.06778 -0.06785 -3.13453 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.203346 0.001800 NO RMS Displacement 0.038819 0.001200 NO Predicted change in Energy=-4.738754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598689 0.873108 0.092040 2 6 0 -0.556981 -0.523415 0.056586 3 1 0 -1.237288 1.428904 -0.609600 4 1 0 -1.157009 -1.079989 -0.677340 5 6 0 0.331003 1.538627 0.890648 6 1 0 0.455809 2.630604 0.807363 7 6 0 1.991615 0.955838 -0.388352 8 1 0 1.599619 1.594050 -1.182956 9 6 0 2.036424 -0.451735 -0.401477 10 1 0 1.703808 -1.099049 -1.216282 11 6 0 0.411797 -1.169537 0.827047 12 1 0 0.598212 -2.247899 0.695115 13 6 0 0.785780 0.927825 2.171310 14 1 0 1.802623 1.319169 2.448549 15 1 0 0.084370 1.276426 2.980171 16 6 0 0.804251 -0.594631 2.143977 17 1 0 1.818282 -0.971914 2.448341 18 1 0 0.076362 -0.988565 2.907714 19 6 0 3.183813 -0.857324 0.456881 20 6 0 3.118303 1.420237 0.464978 21 8 0 3.809804 0.298151 0.964396 22 8 0 3.669547 -1.924609 0.795606 23 8 0 3.545123 2.510741 0.808995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397595 0.000000 3 H 1.099553 2.172135 0.000000 4 H 2.172154 1.099298 2.511091 0.000000 5 C 1.394639 2.395035 2.173090 3.395573 0.000000 6 H 2.170817 3.396652 2.513652 4.309759 1.102237 7 C 2.635772 2.980185 3.270864 3.760576 2.175573 8 H 2.641577 3.266657 2.898974 3.873646 2.431520 9 C 2.990416 2.634523 3.781178 3.266316 2.922257 10 H 3.301909 2.657577 3.925385 2.911202 3.644322 11 C 2.394517 1.396286 3.396370 2.175396 2.710115 12 H 3.396609 2.171644 4.311638 2.515640 3.800975 13 C 2.498621 2.895023 3.475247 3.990056 1.489965 14 H 3.393877 3.832014 4.313395 4.928140 2.154271 15 H 2.995085 3.492579 3.828380 4.524500 2.120304 16 C 2.886683 2.493035 3.980548 3.470150 2.519045 17 H 3.846818 3.400517 4.944840 4.316702 3.307752 18 H 3.442315 2.957434 4.465571 3.792383 3.243469 19 C 4.175503 3.776940 5.090221 4.492079 3.750635 20 C 3.775508 4.177593 4.486197 5.082747 2.822101 21 O 4.530606 4.535185 5.406404 5.409602 3.694086 22 O 5.151704 4.513650 6.107183 5.116502 4.811331 23 O 4.512986 5.157468 5.104335 6.100211 3.358904 6 7 8 9 10 6 H 0.000000 7 C 2.567738 0.000000 8 H 2.518753 1.091957 0.000000 9 C 3.668849 1.408347 2.233102 0.000000 10 H 4.423003 2.234023 2.695320 1.092501 0.000000 11 C 3.800447 2.913801 3.617796 2.159612 2.418565 12 H 4.881871 3.657786 4.392099 2.548955 2.489104 13 C 2.206511 2.829610 3.515293 3.175929 4.052995 14 H 2.495448 2.866311 3.647547 3.363541 4.391871 15 H 2.587057 3.884239 4.441677 4.269965 5.086815 16 C 3.508574 3.197886 4.060962 2.831608 3.514965 17 H 4.186559 3.434108 4.451775 2.905104 3.668614 18 H 4.201647 4.279363 5.071862 3.883397 4.434876 19 C 4.441901 2.328800 3.347830 1.489222 2.246847 20 C 2.944672 1.487705 2.247731 2.329267 3.342788 21 O 4.088310 2.359723 3.342961 2.360680 3.338075 22 O 5.574784 3.537539 4.536548 2.503888 2.931446 23 O 3.091639 2.502949 2.931411 3.538033 4.530207 11 12 13 14 15 11 C 0.000000 12 H 1.102280 0.000000 13 C 2.519093 3.507071 0.000000 14 H 3.279836 4.153204 1.124270 0.000000 15 H 3.275040 4.231593 1.125947 1.799123 0.000000 16 C 1.489577 2.207928 1.522813 2.179941 2.172166 17 H 2.155423 2.488073 2.179865 2.291137 2.888655 18 H 2.115287 2.598815 2.172122 2.918295 2.266163 19 C 2.813997 2.945469 3.446242 3.257537 4.530611 20 C 3.763403 4.456348 2.931672 2.382390 3.943556 21 O 3.703974 4.107213 3.316300 2.697028 4.347325 22 O 3.344258 3.089937 4.283112 4.091420 5.279436 23 O 4.833477 5.598384 3.460563 2.672880 4.267828 16 17 18 19 20 16 C 0.000000 17 H 1.123939 0.000000 18 H 1.126188 1.801551 0.000000 19 C 2.928757 2.417379 3.959805 0.000000 20 C 3.497652 3.368408 4.585051 2.278517 0.000000 21 O 3.349898 2.789501 4.401217 1.408743 1.409493 22 O 3.434656 2.658259 4.271786 1.220561 3.406050 23 O 4.351768 4.218805 5.355563 3.405641 1.220541 21 22 23 21 O 0.000000 22 O 2.233567 0.000000 23 O 2.233777 4.437115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.299818 -0.737495 -0.637765 2 6 0 2.315804 0.659633 -0.670183 3 1 0 2.910241 -1.317697 -1.344706 4 1 0 2.933588 1.192514 -1.406957 5 6 0 1.348565 -1.365712 0.165652 6 1 0 1.178063 -2.451389 0.081037 7 6 0 -0.294766 -0.711738 -1.101193 8 1 0 0.065249 -1.363858 -1.899629 9 6 0 -0.281276 0.696508 -1.111241 10 1 0 0.072567 1.331313 -1.926946 11 6 0 1.379685 1.343610 0.107937 12 1 0 1.237272 2.429064 -0.020630 13 6 0 0.927857 -0.739469 1.450495 14 1 0 -0.102504 -1.088964 1.733674 15 1 0 1.619474 -1.118653 2.254015 16 6 0 0.972332 0.782502 1.426293 17 1 0 -0.023183 1.200795 1.738095 18 1 0 1.720889 1.144218 2.185980 19 6 0 -1.405246 1.147363 -0.244521 20 6 0 -1.434148 -1.130969 -0.241356 21 8 0 -2.075272 0.017683 0.264836 22 8 0 -1.844103 2.233095 0.099514 23 8 0 -1.903551 -2.203620 0.103319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204301 0.8855864 0.6782712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9349980266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.014696 0.003333 -0.019701 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503472549004E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9989 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 0.000046849 -0.001475465 0.000430892 2 6 0.000944165 0.001374541 0.000567015 3 1 0.000109855 -0.000059498 0.000013922 4 1 -0.000019925 -0.000032826 0.000125998 5 6 0.000326477 -0.000339468 -0.000525545 6 1 0.000144151 0.000027955 0.000099888 7 6 -0.000241737 0.002368120 0.000182316 8 1 -0.000082738 0.000188158 -0.000293330 9 6 0.000015840 -0.002483023 0.000805933 10 1 -0.000260147 0.000053091 -0.000248446 11 6 -0.001189382 0.000273983 -0.001266984 12 1 0.000134628 -0.000056372 0.000313875 13 6 -0.000411120 -0.000428861 -0.000245216 14 1 -0.000238212 0.000060092 0.000344200 15 1 -0.000191362 -0.000189202 -0.000113543 16 6 -0.000109780 0.000463229 0.000170100 17 1 -0.000080772 -0.000021298 0.000018983 18 1 0.000133527 0.000177754 0.000227543 19 6 0.000262590 -0.000508549 -0.000621053 20 6 -0.000120864 0.000495084 -0.000061111 21 8 0.000327436 0.000067109 0.000444684 22 8 0.000214165 -0.000112404 -0.000160902 23 8 0.000286358 0.000157849 -0.000209218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483023 RMS 0.000596883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111339 RMS 0.000317079 Search for a saddle point. Step number 21 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 7 8 9 10 11 12 13 14 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08030 0.00155 0.00397 0.00617 0.00797 Eigenvalues --- 0.01071 0.01154 0.01530 0.01909 0.02323 Eigenvalues --- 0.02403 0.02598 0.02970 0.03108 0.03257 Eigenvalues --- 0.03404 0.03618 0.03697 0.03787 0.03874 Eigenvalues --- 0.03988 0.04076 0.04274 0.04464 0.06275 Eigenvalues --- 0.06520 0.06765 0.07009 0.07231 0.08203 Eigenvalues --- 0.08403 0.10030 0.10177 0.10634 0.11017 Eigenvalues --- 0.13249 0.14905 0.16839 0.16940 0.23466 Eigenvalues --- 0.27932 0.29535 0.29675 0.30109 0.31272 Eigenvalues --- 0.32234 0.32273 0.32329 0.33348 0.33917 Eigenvalues --- 0.34361 0.35624 0.36707 0.36820 0.37377 Eigenvalues --- 0.38476 0.39388 0.41256 0.48546 0.58442 Eigenvalues --- 0.71299 1.18809 1.19605 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D40 D13 1 -0.60227 -0.55564 -0.12871 -0.12801 0.12750 D16 D46 D65 D28 D41 1 0.12559 0.11464 -0.11423 0.11409 0.11321 RFO step: Lambda0=1.297796330D-06 Lambda=-1.74808102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02163989 RMS(Int)= 0.00020702 Iteration 2 RMS(Cart)= 0.00026007 RMS(Int)= 0.00004405 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64107 -0.00139 0.00000 -0.00228 -0.00222 2.63885 R2 2.07785 -0.00010 0.00000 -0.00007 -0.00007 2.07778 R3 2.63548 -0.00034 0.00000 -0.00075 -0.00072 2.63477 R4 2.07737 -0.00006 0.00000 0.00064 0.00064 2.07801 R5 2.63860 -0.00099 0.00000 -0.00649 -0.00647 2.63213 R6 2.08293 0.00004 0.00000 0.00008 0.00008 2.08301 R7 4.11124 -0.00006 0.00000 -0.01132 -0.01133 4.09990 R8 2.81563 -0.00018 0.00000 -0.00116 -0.00117 2.81445 R9 2.06350 0.00035 0.00000 0.00161 0.00161 2.06511 R10 2.66139 0.00211 0.00000 0.00527 0.00522 2.66661 R11 2.81135 0.00023 0.00000 0.00121 0.00122 2.81258 R12 2.06453 0.00023 0.00000 0.00023 0.00023 2.06475 R13 4.08108 0.00022 0.00000 0.02484 0.02484 4.10592 R14 2.81422 0.00017 0.00000 -0.00276 -0.00277 2.81145 R15 2.08301 0.00004 0.00000 -0.00007 -0.00007 2.08294 R16 2.81489 0.00032 0.00000 0.00094 0.00092 2.81582 R17 2.12456 -0.00011 0.00000 -0.00040 -0.00040 2.12416 R18 2.12773 -0.00002 0.00000 0.00047 0.00047 2.12820 R19 2.87770 -0.00051 0.00000 -0.00181 -0.00184 2.87586 R20 2.12394 -0.00006 0.00000 0.00029 0.00029 2.12423 R21 2.12819 0.00001 0.00000 -0.00004 -0.00004 2.12815 R22 2.66214 0.00070 0.00000 0.00189 0.00189 2.66403 R23 2.30653 0.00014 0.00000 0.00005 0.00005 2.30658 R24 2.66356 0.00062 0.00000 0.00047 0.00049 2.66404 R25 2.30649 0.00018 0.00000 0.00011 0.00011 2.30660 A1 2.10160 -0.00010 0.00000 -0.00062 -0.00060 2.10101 A2 2.06175 0.00023 0.00000 0.00048 0.00043 2.06218 A3 2.10755 -0.00011 0.00000 0.00001 0.00003 2.10758 A4 2.10199 -0.00011 0.00000 -0.00095 -0.00093 2.10105 A5 2.05906 0.00039 0.00000 0.00293 0.00288 2.06194 A6 2.10926 -0.00025 0.00000 -0.00124 -0.00122 2.10803 A7 2.10014 0.00026 0.00000 0.00237 0.00239 2.10253 A8 1.61517 -0.00026 0.00000 0.00524 0.00526 1.62043 A9 2.09443 -0.00040 0.00000 -0.00620 -0.00628 2.08815 A10 1.70574 -0.00029 0.00000 -0.00565 -0.00562 1.70013 A11 2.02252 0.00004 0.00000 0.00084 0.00087 2.02339 A12 1.73403 0.00080 0.00000 0.00807 0.00804 1.74207 A13 1.56802 -0.00004 0.00000 -0.00301 -0.00295 1.56507 A14 1.87287 -0.00039 0.00000 0.00139 0.00127 1.87414 A15 1.72869 0.00063 0.00000 0.01241 0.01246 1.74115 A16 2.20035 0.00010 0.00000 -0.00168 -0.00167 2.19868 A17 2.10229 -0.00008 0.00000 -0.00083 -0.00085 2.10144 A18 1.86841 -0.00009 0.00000 -0.00222 -0.00225 1.86616 A19 2.20117 0.00000 0.00000 -0.00292 -0.00292 2.19825 A20 1.87859 -0.00031 0.00000 -0.00289 -0.00302 1.87557 A21 1.86643 -0.00014 0.00000 0.00170 0.00169 1.86811 A22 1.56910 -0.00012 0.00000 -0.00545 -0.00543 1.56366 A23 2.09795 -0.00001 0.00000 0.00379 0.00380 2.10175 A24 1.73270 0.00080 0.00000 0.00448 0.00457 1.73727 A25 1.62507 -0.00027 0.00000 -0.00921 -0.00920 1.61587 A26 2.09902 0.00028 0.00000 0.00740 0.00742 2.10644 A27 2.08523 -0.00030 0.00000 0.00401 0.00388 2.08911 A28 1.70102 -0.00016 0.00000 0.00235 0.00238 1.70339 A29 1.74817 0.00061 0.00000 -0.00635 -0.00636 1.74181 A30 2.02510 -0.00005 0.00000 -0.00583 -0.00583 2.01928 A31 1.92338 0.00004 0.00000 0.00118 0.00124 1.92462 A32 1.87591 0.00002 0.00000 -0.00320 -0.00314 1.87278 A33 1.98027 0.00007 0.00000 0.00078 0.00057 1.98083 A34 1.85304 -0.00002 0.00000 0.00196 0.00193 1.85497 A35 1.91927 0.00002 0.00000 0.00109 0.00115 1.92041 A36 1.90708 -0.00015 0.00000 -0.00187 -0.00180 1.90529 A37 1.98071 -0.00012 0.00000 0.00155 0.00133 1.98205 A38 1.92577 0.00012 0.00000 -0.00309 -0.00301 1.92275 A39 1.86949 0.00014 0.00000 0.00431 0.00437 1.87386 A40 1.91950 0.00008 0.00000 0.00130 0.00136 1.92086 A41 1.90678 -0.00015 0.00000 -0.00254 -0.00247 1.90431 A42 1.85674 -0.00007 0.00000 -0.00170 -0.00173 1.85501 A43 1.90353 -0.00004 0.00000 -0.00064 -0.00069 1.90283 A44 2.35282 0.00003 0.00000 0.00111 0.00113 2.35395 A45 2.02684 0.00001 0.00000 -0.00047 -0.00044 2.02640 A46 1.90316 -0.00007 0.00000 0.00042 0.00040 1.90356 A47 2.35379 0.00006 0.00000 -0.00029 -0.00029 2.35350 A48 2.02622 0.00001 0.00000 -0.00010 -0.00010 2.02612 A49 1.88317 0.00034 0.00000 0.00083 0.00080 1.88397 D1 0.00705 -0.00005 0.00000 -0.00772 -0.00771 -0.00066 D2 2.97837 0.00012 0.00000 -0.00301 -0.00301 2.97536 D3 -2.96804 -0.00013 0.00000 -0.00683 -0.00682 -2.97486 D4 0.00327 0.00004 0.00000 -0.00212 -0.00211 0.00115 D5 2.94523 0.00008 0.00000 0.00206 0.00206 2.94730 D6 1.19142 0.00053 0.00000 0.00513 0.00508 1.19650 D7 -0.59451 -0.00018 0.00000 -0.00637 -0.00634 -0.60085 D8 -0.02927 -0.00001 0.00000 0.00301 0.00303 -0.02625 D9 -1.78309 0.00045 0.00000 0.00609 0.00604 -1.77705 D10 2.71417 -0.00026 0.00000 -0.00542 -0.00538 2.70879 D11 -1.19861 -0.00044 0.00000 0.00140 0.00143 -1.19718 D12 -2.95270 -0.00014 0.00000 0.00300 0.00305 -2.94964 D13 0.60806 0.00006 0.00000 -0.01070 -0.01074 0.59732 D14 1.77196 -0.00025 0.00000 0.00616 0.00618 1.77814 D15 0.01787 0.00004 0.00000 0.00777 0.00781 0.02568 D16 -2.70456 0.00025 0.00000 -0.00594 -0.00599 -2.71055 D17 1.18387 0.00014 0.00000 0.01850 0.01851 1.20238 D18 -1.05038 0.00014 0.00000 0.02115 0.02117 -1.02922 D19 -2.99012 0.00011 0.00000 0.01825 0.01826 -2.97186 D20 -0.92925 -0.00004 0.00000 0.01587 0.01587 -0.91338 D21 3.11968 -0.00004 0.00000 0.01852 0.01853 3.13820 D22 1.17994 -0.00007 0.00000 0.01562 0.01562 1.19556 D23 -2.98800 -0.00020 0.00000 0.01451 0.01450 -2.97349 D24 1.06093 -0.00020 0.00000 0.01716 0.01716 1.07809 D25 -0.87880 -0.00023 0.00000 0.01426 0.01425 -0.86455 D26 2.70811 0.00018 0.00000 0.03105 0.03100 2.73911 D27 -1.56308 0.00019 0.00000 0.03222 0.03220 -1.53088 D28 0.54736 0.00006 0.00000 0.02814 0.02812 0.57548 D29 -0.81460 -0.00001 0.00000 0.02341 0.02340 -0.79120 D30 1.19739 0.00000 0.00000 0.02458 0.02460 1.22199 D31 -2.97535 -0.00013 0.00000 0.02050 0.02052 -2.95483 D32 0.98978 0.00010 0.00000 0.02151 0.02154 1.01131 D33 3.00177 0.00011 0.00000 0.02268 0.02273 3.02450 D34 -1.17098 -0.00002 0.00000 0.01860 0.01866 -1.15232 D35 1.81896 -0.00035 0.00000 -0.03431 -0.03432 1.78464 D36 0.01634 0.00007 0.00000 -0.02320 -0.02318 -0.00684 D37 -1.83163 -0.00065 0.00000 -0.02778 -0.02779 -1.85942 D38 0.02288 -0.00002 0.00000 -0.03064 -0.03063 -0.00775 D39 -1.77974 0.00040 0.00000 -0.01952 -0.01949 -1.79923 D40 2.65548 -0.00033 0.00000 -0.02411 -0.02410 2.63138 D41 -2.62227 0.00017 0.00000 -0.02072 -0.02073 -2.64300 D42 1.85829 0.00058 0.00000 -0.00961 -0.00959 1.84870 D43 0.01033 -0.00014 0.00000 -0.01419 -0.01420 -0.00387 D44 1.92996 -0.00011 0.00000 0.01274 0.01265 1.94261 D45 -1.20705 -0.00032 0.00000 0.00546 0.00538 -1.20168 D46 -2.69196 0.00021 0.00000 0.01652 0.01652 -2.67544 D47 0.45421 0.00000 0.00000 0.00923 0.00925 0.46346 D48 -0.01332 0.00009 0.00000 0.00702 0.00703 -0.00629 D49 3.13285 -0.00011 0.00000 -0.00027 -0.00024 3.13261 D50 1.02268 -0.00014 0.00000 0.01967 0.01967 1.04236 D51 3.13585 0.00007 0.00000 0.02584 0.02586 -3.12148 D52 -1.08372 0.00013 0.00000 0.01883 0.01887 -1.06485 D53 -1.21427 -0.00001 0.00000 0.02573 0.02571 -1.18856 D54 0.89889 0.00020 0.00000 0.03190 0.03189 0.93079 D55 2.96251 0.00026 0.00000 0.02489 0.02490 2.98741 D56 2.96355 -0.00005 0.00000 0.02248 0.02245 2.98600 D57 -1.20647 0.00016 0.00000 0.02865 0.02864 -1.17783 D58 0.85715 0.00021 0.00000 0.02164 0.02165 0.87880 D59 -0.00414 0.00014 0.00000 0.01699 0.01698 0.01284 D60 3.13666 0.00018 0.00000 0.01855 0.01852 -3.12800 D61 2.66454 -0.00014 0.00000 0.02076 0.02077 2.68531 D62 -0.47784 -0.00010 0.00000 0.02232 0.02232 -0.45553 D63 -1.95463 0.00020 0.00000 0.01786 0.01795 -1.93668 D64 1.18617 0.00024 0.00000 0.01943 0.01950 1.20567 D65 -0.60386 0.00006 0.00000 0.03305 0.03305 -0.57082 D66 -2.76710 -0.00005 0.00000 0.03258 0.03260 -2.73450 D67 1.50204 -0.00011 0.00000 0.03380 0.03379 1.53583 D68 1.13231 0.00004 0.00000 0.01945 0.01939 1.15170 D69 -1.03092 -0.00008 0.00000 0.01898 0.01894 -1.01198 D70 -3.04497 -0.00014 0.00000 0.02019 0.02013 -3.02484 D71 2.93967 0.00018 0.00000 0.01693 0.01695 2.95662 D72 0.77643 0.00007 0.00000 0.01646 0.01650 0.79294 D73 -1.23762 0.00000 0.00000 0.01768 0.01769 -1.21992 D74 0.03675 -0.00011 0.00000 -0.03959 -0.03960 -0.00285 D75 2.20339 0.00002 0.00000 -0.04151 -0.04153 2.16185 D76 -2.04798 -0.00010 0.00000 -0.04429 -0.04428 -2.09226 D77 -2.12624 -0.00024 0.00000 -0.04254 -0.04252 -2.16877 D78 0.04040 -0.00011 0.00000 -0.04446 -0.04446 -0.00406 D79 2.07222 -0.00023 0.00000 -0.04724 -0.04721 2.02501 D80 2.12955 -0.00015 0.00000 -0.04445 -0.04447 2.08508 D81 -1.98700 -0.00001 0.00000 -0.04637 -0.04640 -2.03340 D82 0.04482 -0.00014 0.00000 -0.04915 -0.04915 -0.00433 D83 -0.00422 -0.00008 0.00000 -0.01256 -0.01254 -0.01676 D84 3.13800 -0.00011 0.00000 -0.01380 -0.01376 3.12424 D85 0.01068 0.00000 0.00000 0.00370 0.00366 0.01434 D86 -3.13453 0.00016 0.00000 0.00945 0.00940 -3.12513 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.111835 0.001800 NO RMS Displacement 0.021641 0.001200 NO Predicted change in Energy=-9.090570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596633 0.867318 0.085331 2 6 0 -0.555403 -0.528316 0.063201 3 1 0 -1.230675 1.416217 -0.625751 4 1 0 -1.157130 -1.091001 -0.665156 5 6 0 0.328503 1.540258 0.882346 6 1 0 0.454373 2.631633 0.792462 7 6 0 1.997209 0.961432 -0.377588 8 1 0 1.615547 1.609803 -1.170164 9 6 0 2.034378 -0.448898 -0.406278 10 1 0 1.680235 -1.083446 -1.222214 11 6 0 0.406821 -1.169498 0.839782 12 1 0 0.598587 -2.248353 0.720454 13 6 0 0.764322 0.938508 2.173125 14 1 0 1.765949 1.349186 2.475772 15 1 0 0.034131 1.273580 2.962346 16 6 0 0.810351 -0.582434 2.148529 17 1 0 1.836344 -0.941757 2.434564 18 1 0 0.105668 -0.985270 2.929169 19 6 0 3.190412 -0.871517 0.429417 20 6 0 3.128216 1.407249 0.481051 21 8 0 3.817901 0.274422 0.959001 22 8 0 3.684429 -1.944612 0.736426 23 8 0 3.563043 2.490510 0.837888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396418 0.000000 3 H 1.099516 2.170680 0.000000 4 H 2.170807 1.099634 2.508607 0.000000 5 C 1.394259 2.394010 2.172735 3.394907 0.000000 6 H 2.171970 3.396578 2.515541 4.310406 1.102280 7 C 2.636507 2.988222 3.269197 3.774259 2.169575 8 H 2.649772 3.287213 2.904280 3.903475 2.423658 9 C 2.982670 2.633189 3.766615 3.265736 2.920154 10 H 3.270976 2.637905 3.882973 2.891541 3.624938 11 C 2.392642 1.392863 3.393391 2.171852 2.711221 12 H 3.396960 2.173063 4.311327 2.518316 3.801674 13 C 2.493221 2.888775 3.470147 3.983306 1.489345 14 H 3.395320 3.838514 4.313199 4.936024 2.154475 15 H 2.973235 3.464017 3.807166 4.491004 2.117586 16 C 2.887589 2.493352 3.982087 3.470799 2.518177 17 H 3.835495 3.393338 4.932764 4.311777 3.292925 18 H 3.465938 2.976507 4.493374 3.811169 3.258440 19 C 4.181346 3.779290 5.088528 4.488584 3.769924 20 C 3.784523 4.182111 4.497223 5.091093 2.831452 21 O 4.539045 4.535706 5.413247 5.408622 3.712696 22 O 5.163174 4.520543 6.108105 5.112121 4.840232 23 O 4.528134 5.164789 5.126019 6.112806 3.371529 6 7 8 9 10 6 H 0.000000 7 C 2.557134 0.000000 8 H 2.498873 1.092807 0.000000 9 C 3.663750 1.411111 2.235440 0.000000 10 H 4.400394 2.235037 2.694529 1.092620 0.000000 11 C 3.801722 2.924412 3.636677 2.172757 2.425040 12 H 4.882647 3.669409 4.415203 2.563018 2.510166 13 C 2.206574 2.833139 3.514656 3.192375 4.056541 14 H 2.489665 2.888858 3.658332 3.407547 4.427206 15 H 2.594090 3.886678 4.437517 4.279666 5.076984 16 C 3.506545 3.189580 4.058075 2.836038 3.517047 17 H 4.168387 3.399441 4.421908 2.890071 3.662850 18 H 4.215341 4.278110 5.081208 3.890094 4.441046 19 C 4.459795 2.331243 3.346014 1.487753 2.247984 20 C 2.957284 1.488351 2.248490 2.330047 3.346837 21 O 4.110656 2.360799 3.341699 2.359689 3.342322 22 O 5.601644 3.540174 4.533125 2.503119 2.931667 23 O 3.112204 2.503457 2.932688 3.539052 4.534550 11 12 13 14 15 11 C 0.000000 12 H 1.102244 0.000000 13 C 2.519781 3.506252 0.000000 14 H 3.296583 4.169673 1.124059 0.000000 15 H 3.257729 4.212921 1.126197 1.800461 0.000000 16 C 1.490067 2.204434 1.521837 2.179773 2.170162 17 H 2.153771 2.485440 2.180132 2.292395 2.904176 18 H 2.119003 2.591674 2.169412 2.900308 2.260226 19 C 2.829412 2.949227 3.493226 3.338891 4.580314 20 C 3.764877 4.451940 2.944627 2.416207 3.968381 21 O 3.706020 4.096985 3.352529 2.768794 4.396432 22 O 3.369599 3.100796 4.347817 4.189869 5.351276 23 O 4.832949 5.590941 3.467623 2.686044 4.295051 16 17 18 19 20 16 C 0.000000 17 H 1.124095 0.000000 18 H 1.126168 1.800491 0.000000 19 C 2.950187 2.420547 3.972071 0.000000 20 C 3.480204 3.317073 4.566534 2.280200 0.000000 21 O 3.345823 2.753715 4.387375 1.409744 1.409752 22 O 3.479927 2.702742 4.305345 1.220590 3.407281 23 O 4.328750 4.160687 5.329911 3.407188 1.220599 21 22 23 21 O 0.000000 22 O 2.234159 0.000000 23 O 2.233980 4.437943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.308710 -0.685921 -0.669645 2 6 0 2.302789 0.710446 -0.659290 3 1 0 2.919868 -1.233968 -1.401127 4 1 0 2.909759 1.274547 -1.382181 5 6 0 1.376484 -1.353657 0.123477 6 1 0 1.221763 -2.439134 0.010241 7 6 0 -0.292124 -0.703888 -1.101513 8 1 0 0.063230 -1.343099 -1.913523 9 6 0 -0.293691 0.707217 -1.097431 10 1 0 0.066560 1.351408 -1.903071 11 6 0 1.366726 1.357469 0.143963 12 1 0 1.201076 2.443292 0.051818 13 6 0 0.971864 -0.771239 1.433142 14 1 0 -0.036149 -1.163467 1.739044 15 1 0 1.702819 -1.142828 2.205117 16 6 0 0.964308 0.750540 1.443962 17 1 0 -0.048643 1.128862 1.751196 18 1 0 1.688464 1.117268 2.224579 19 6 0 -1.428337 1.139316 -0.237618 20 6 0 -1.423601 -1.140878 -0.238966 21 8 0 -2.078337 -0.002434 0.273543 22 8 0 -1.891082 2.217101 0.100147 23 8 0 -1.881520 -2.220831 0.098488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199374 0.8804490 0.6751174 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5189513255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.007643 -0.001988 -0.006672 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504103803320E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 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 -0.000214471 0.000685562 -0.000224321 2 6 -0.001145070 -0.000119246 -0.000668980 3 1 0.000043101 0.000010900 -0.000057104 4 1 0.000071982 0.000038535 -0.000067492 5 6 0.000014555 0.000226628 -0.000271323 6 1 -0.000061467 -0.000003250 0.000132507 7 6 0.000136190 -0.001298277 0.000048711 8 1 -0.000050176 -0.000124015 0.000201407 9 6 0.000002487 0.000954538 -0.000427798 10 1 0.000030176 0.000045146 0.000034629 11 6 0.001105770 -0.000489311 0.001186163 12 1 -0.000127308 -0.000001940 -0.000264780 13 6 0.000189827 0.000054591 0.000210193 14 1 -0.000020754 -0.000001319 -0.000003252 15 1 0.000008892 -0.000003677 0.000023531 16 6 0.000167872 -0.000205157 0.000029240 17 1 0.000014209 0.000083907 0.000015869 18 1 -0.000012753 -0.000089599 -0.000080328 19 6 -0.000166598 0.000198697 0.000370261 20 6 0.000070882 -0.000039319 -0.000017777 21 8 -0.000002906 0.000071441 -0.000020879 22 8 -0.000020341 0.000140338 -0.000081962 23 8 -0.000034098 -0.000135171 -0.000066512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298277 RMS 0.000356430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262864 RMS 0.000163859 Search for a saddle point. Step number 22 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 7 8 9 10 11 12 14 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07835 0.00079 0.00374 0.00695 0.00836 Eigenvalues --- 0.01099 0.01167 0.01516 0.01876 0.02293 Eigenvalues --- 0.02360 0.02635 0.02967 0.03091 0.03265 Eigenvalues --- 0.03563 0.03625 0.03700 0.03820 0.03878 Eigenvalues --- 0.03971 0.04095 0.04248 0.04418 0.06247 Eigenvalues --- 0.06408 0.06718 0.07004 0.07224 0.08188 Eigenvalues --- 0.08434 0.10043 0.10182 0.10634 0.11026 Eigenvalues --- 0.13251 0.14909 0.16852 0.16944 0.23608 Eigenvalues --- 0.27944 0.29601 0.29675 0.30134 0.31316 Eigenvalues --- 0.32234 0.32270 0.32329 0.33351 0.33945 Eigenvalues --- 0.34355 0.35722 0.36759 0.36832 0.37389 Eigenvalues --- 0.38505 0.39391 0.41256 0.48581 0.58582 Eigenvalues --- 0.71194 1.18809 1.19605 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D40 D16 1 -0.59422 -0.56061 -0.13188 -0.12905 0.12612 D13 D46 D65 D7 D47 1 0.12600 0.12240 -0.11925 -0.11220 0.11194 RFO step: Lambda0=4.215159143D-08 Lambda=-2.09942076D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374246 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63885 0.00044 0.00000 0.00055 0.00055 2.63940 R2 2.07778 0.00002 0.00000 -0.00006 -0.00006 2.07772 R3 2.63477 0.00020 0.00000 -0.00005 -0.00005 2.63472 R4 2.07801 -0.00001 0.00000 -0.00034 -0.00034 2.07767 R5 2.63213 0.00126 0.00000 0.00414 0.00414 2.63627 R6 2.08301 -0.00002 0.00000 -0.00007 -0.00007 2.08294 R7 4.09990 0.00009 0.00000 0.00113 0.00113 4.10103 R8 2.81445 0.00037 0.00000 0.00117 0.00117 2.81562 R9 2.06511 -0.00020 0.00000 -0.00042 -0.00042 2.06468 R10 2.66661 -0.00094 0.00000 -0.00204 -0.00204 2.66457 R11 2.81258 -0.00001 0.00000 -0.00022 -0.00022 2.81236 R12 2.06475 -0.00006 0.00000 -0.00014 -0.00014 2.06462 R13 4.10592 -0.00001 0.00000 -0.00492 -0.00492 4.10100 R14 2.81145 0.00002 0.00000 0.00087 0.00087 2.81231 R15 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08293 R16 2.81582 -0.00004 0.00000 -0.00085 -0.00085 2.81497 R17 2.12416 -0.00002 0.00000 -0.00013 -0.00013 2.12403 R18 2.12820 0.00001 0.00000 -0.00003 -0.00003 2.12818 R19 2.87586 0.00021 0.00000 0.00050 0.00050 2.87636 R20 2.12423 -0.00001 0.00000 -0.00009 -0.00009 2.12414 R21 2.12815 -0.00002 0.00000 -0.00004 -0.00004 2.12811 R22 2.66403 -0.00019 0.00000 -0.00017 -0.00017 2.66386 R23 2.30658 -0.00015 0.00000 -0.00011 -0.00011 2.30647 R24 2.66404 -0.00029 0.00000 -0.00034 -0.00034 2.66370 R25 2.30660 -0.00015 0.00000 -0.00011 -0.00011 2.30649 A1 2.10101 0.00005 0.00000 0.00031 0.00031 2.10132 A2 2.06218 -0.00009 0.00000 -0.00071 -0.00071 2.06147 A3 2.10758 0.00004 0.00000 0.00029 0.00029 2.10787 A4 2.10105 0.00008 0.00000 0.00041 0.00041 2.10146 A5 2.06194 -0.00023 0.00000 -0.00039 -0.00039 2.06156 A6 2.10803 0.00013 0.00000 -0.00041 -0.00041 2.10762 A7 2.10253 -0.00015 0.00000 0.00061 0.00061 2.10314 A8 1.62043 0.00009 0.00000 -0.00175 -0.00175 1.61868 A9 2.08815 0.00021 0.00000 0.00069 0.00069 2.08885 A10 1.70013 0.00017 0.00000 0.00244 0.00244 1.70257 A11 2.02339 -0.00005 0.00000 -0.00147 -0.00147 2.02191 A12 1.74207 -0.00028 0.00000 -0.00014 -0.00014 1.74193 A13 1.56507 -0.00011 0.00000 -0.00127 -0.00127 1.56380 A14 1.87414 0.00019 0.00000 0.00131 0.00131 1.87544 A15 1.74115 -0.00009 0.00000 -0.00228 -0.00228 1.73888 A16 2.19868 -0.00002 0.00000 0.00056 0.00056 2.19924 A17 2.10144 -0.00005 0.00000 -0.00075 -0.00075 2.10069 A18 1.86616 0.00006 0.00000 0.00123 0.00123 1.86738 A19 2.19825 -0.00002 0.00000 0.00040 0.00040 2.19865 A20 1.87557 0.00014 0.00000 -0.00049 -0.00049 1.87508 A21 1.86811 -0.00001 0.00000 -0.00098 -0.00098 1.86713 A22 1.56366 0.00003 0.00000 0.00129 0.00129 1.56495 A23 2.10175 0.00006 0.00000 0.00004 0.00004 2.10178 A24 1.73727 -0.00023 0.00000 0.00023 0.00023 1.73750 A25 1.61587 -0.00002 0.00000 0.00216 0.00216 1.61804 A26 2.10644 -0.00017 0.00000 -0.00456 -0.00456 2.10188 A27 2.08911 0.00011 0.00000 0.00004 0.00004 2.08915 A28 1.70339 0.00005 0.00000 -0.00053 -0.00053 1.70287 A29 1.74181 -0.00012 0.00000 0.00013 0.00013 1.74194 A30 2.01928 0.00009 0.00000 0.00371 0.00371 2.02299 A31 1.92462 0.00001 0.00000 -0.00048 -0.00048 1.92414 A32 1.87278 -0.00003 0.00000 -0.00007 -0.00007 1.87271 A33 1.98083 0.00005 0.00000 0.00059 0.00059 1.98143 A34 1.85497 0.00000 0.00000 0.00023 0.00023 1.85520 A35 1.92041 -0.00008 0.00000 0.00000 0.00000 1.92042 A36 1.90529 0.00005 0.00000 -0.00030 -0.00030 1.90499 A37 1.98205 -0.00003 0.00000 -0.00086 -0.00086 1.98119 A38 1.92275 0.00005 0.00000 0.00145 0.00145 1.92420 A39 1.87386 -0.00006 0.00000 -0.00063 -0.00062 1.87323 A40 1.92086 -0.00006 0.00000 -0.00083 -0.00083 1.92003 A41 1.90431 0.00010 0.00000 0.00113 0.00113 1.90544 A42 1.85501 0.00001 0.00000 -0.00022 -0.00022 1.85479 A43 1.90283 0.00012 0.00000 0.00057 0.00057 1.90340 A44 2.35395 -0.00005 0.00000 -0.00043 -0.00043 2.35353 A45 2.02640 -0.00007 0.00000 -0.00015 -0.00015 2.02625 A46 1.90356 0.00011 0.00000 -0.00029 -0.00029 1.90327 A47 2.35350 -0.00005 0.00000 0.00005 0.00005 2.35355 A48 2.02612 -0.00006 0.00000 0.00024 0.00024 2.02636 A49 1.88397 -0.00027 0.00000 -0.00051 -0.00051 1.88346 D1 -0.00066 0.00004 0.00000 -0.00039 -0.00039 -0.00105 D2 2.97536 -0.00010 0.00000 -0.00305 -0.00305 2.97231 D3 -2.97486 0.00009 0.00000 0.00031 0.00031 -2.97455 D4 0.00115 -0.00004 0.00000 -0.00235 -0.00235 -0.00120 D5 2.94730 0.00005 0.00000 0.00218 0.00218 2.94947 D6 1.19650 -0.00018 0.00000 0.00029 0.00029 1.19678 D7 -0.60085 0.00006 0.00000 0.00137 0.00137 -0.59947 D8 -0.02625 0.00010 0.00000 0.00288 0.00288 -0.02337 D9 -1.77705 -0.00013 0.00000 0.00099 0.00099 -1.77606 D10 2.70879 0.00011 0.00000 0.00207 0.00207 2.71087 D11 -1.19718 0.00016 0.00000 0.00116 0.00116 -1.19602 D12 -2.94964 0.00015 0.00000 0.00116 0.00117 -2.94848 D13 0.59732 0.00004 0.00000 0.00260 0.00260 0.59992 D14 1.77814 0.00002 0.00000 -0.00143 -0.00143 1.77671 D15 0.02568 0.00001 0.00000 -0.00143 -0.00142 0.02426 D16 -2.71055 -0.00010 0.00000 0.00001 0.00001 -2.71054 D17 1.20238 -0.00016 0.00000 -0.00478 -0.00478 1.19761 D18 -1.02922 -0.00015 0.00000 -0.00518 -0.00519 -1.03440 D19 -2.97186 -0.00024 0.00000 -0.00601 -0.00600 -2.97786 D20 -0.91338 -0.00004 0.00000 -0.00541 -0.00541 -0.91879 D21 3.13820 -0.00003 0.00000 -0.00582 -0.00582 3.13238 D22 1.19556 -0.00012 0.00000 -0.00664 -0.00664 1.18892 D23 -2.97349 0.00003 0.00000 -0.00449 -0.00449 -2.97799 D24 1.07809 0.00004 0.00000 -0.00490 -0.00490 1.07319 D25 -0.86455 -0.00005 0.00000 -0.00572 -0.00572 -0.87027 D26 2.73911 0.00004 0.00000 0.00052 0.00052 2.73963 D27 -1.53088 0.00003 0.00000 0.00050 0.00050 -1.53038 D28 0.57548 0.00010 0.00000 0.00045 0.00045 0.57593 D29 -0.79120 0.00002 0.00000 0.00019 0.00019 -0.79101 D30 1.22199 0.00001 0.00000 0.00018 0.00018 1.22217 D31 -2.95483 0.00008 0.00000 0.00012 0.00012 -2.95471 D32 1.01131 0.00005 0.00000 0.00249 0.00249 1.01380 D33 3.02450 0.00004 0.00000 0.00248 0.00248 3.02698 D34 -1.15232 0.00011 0.00000 0.00242 0.00242 -1.14990 D35 1.78464 0.00001 0.00000 0.00591 0.00591 1.79055 D36 -0.00684 -0.00013 0.00000 0.00440 0.00440 -0.00244 D37 -1.85942 0.00008 0.00000 0.00475 0.00475 -1.85467 D38 -0.00775 0.00001 0.00000 0.00626 0.00626 -0.00149 D39 -1.79923 -0.00013 0.00000 0.00476 0.00476 -1.79447 D40 2.63138 0.00008 0.00000 0.00511 0.00510 2.63648 D41 -2.64300 0.00002 0.00000 0.00439 0.00439 -2.63861 D42 1.84870 -0.00012 0.00000 0.00289 0.00289 1.85159 D43 -0.00387 0.00009 0.00000 0.00323 0.00323 -0.00064 D44 1.94261 0.00011 0.00000 -0.00151 -0.00152 1.94109 D45 -1.20168 0.00012 0.00000 -0.00183 -0.00183 -1.20351 D46 -2.67544 -0.00009 0.00000 -0.00457 -0.00457 -2.68001 D47 0.46346 -0.00008 0.00000 -0.00488 -0.00488 0.45858 D48 -0.00629 -0.00008 0.00000 -0.00241 -0.00241 -0.00871 D49 3.13261 -0.00007 0.00000 -0.00273 -0.00273 3.12988 D50 1.04236 0.00009 0.00000 -0.00437 -0.00436 1.03799 D51 -3.12148 -0.00008 0.00000 -0.00868 -0.00868 -3.13016 D52 -1.06485 0.00000 0.00000 -0.00492 -0.00492 -1.06976 D53 -1.18856 0.00007 0.00000 -0.00519 -0.00519 -1.19375 D54 0.93079 -0.00010 0.00000 -0.00950 -0.00950 0.92129 D55 2.98741 -0.00002 0.00000 -0.00574 -0.00574 2.98168 D56 2.98600 0.00002 0.00000 -0.00549 -0.00549 2.98051 D57 -1.17783 -0.00014 0.00000 -0.00981 -0.00981 -1.18764 D58 0.87880 -0.00007 0.00000 -0.00604 -0.00604 0.87275 D59 0.01284 -0.00007 0.00000 -0.00305 -0.00305 0.00979 D60 -3.12800 0.00002 0.00000 -0.00156 -0.00156 -3.12956 D61 2.68531 -0.00003 0.00000 -0.00398 -0.00398 2.68133 D62 -0.45553 0.00006 0.00000 -0.00249 -0.00249 -0.45802 D63 -1.93668 -0.00012 0.00000 -0.00231 -0.00231 -1.93899 D64 1.20567 -0.00003 0.00000 -0.00082 -0.00081 1.20485 D65 -0.57082 0.00000 0.00000 -0.00102 -0.00102 -0.57184 D66 -2.73450 0.00007 0.00000 -0.00041 -0.00041 -2.73491 D67 1.53583 0.00007 0.00000 -0.00056 -0.00056 1.53527 D68 1.15170 -0.00006 0.00000 0.00162 0.00162 1.15332 D69 -1.01198 0.00001 0.00000 0.00223 0.00223 -1.00975 D70 -3.02484 0.00001 0.00000 0.00208 0.00208 -3.02276 D71 2.95662 -0.00004 0.00000 0.00217 0.00217 2.95879 D72 0.79294 0.00002 0.00000 0.00277 0.00278 0.79572 D73 -1.21992 0.00002 0.00000 0.00263 0.00263 -1.21729 D74 -0.00285 0.00001 0.00000 0.00008 0.00008 -0.00277 D75 2.16185 0.00000 0.00000 0.00072 0.00072 2.16257 D76 -2.09226 0.00003 0.00000 0.00064 0.00064 -2.09162 D77 -2.16877 0.00002 0.00000 0.00027 0.00027 -2.16849 D78 -0.00406 0.00001 0.00000 0.00091 0.00091 -0.00315 D79 2.02501 0.00004 0.00000 0.00083 0.00083 2.02584 D80 2.08508 0.00003 0.00000 0.00016 0.00016 2.08524 D81 -2.03340 0.00003 0.00000 0.00080 0.00080 -2.03260 D82 -0.00433 0.00006 0.00000 0.00072 0.00072 -0.00361 D83 -0.01676 0.00002 0.00000 0.00153 0.00153 -0.01523 D84 3.12424 -0.00005 0.00000 0.00035 0.00035 3.12459 D85 0.01434 0.00004 0.00000 0.00049 0.00049 0.01483 D86 -3.12513 0.00003 0.00000 0.00074 0.00074 -3.12439 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.019506 0.001800 NO RMS Displacement 0.003742 0.001200 NO Predicted change in Energy=-1.048882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596387 0.870350 0.085451 2 6 0 -0.557152 -0.525621 0.062500 3 1 0 -1.228631 1.420892 -0.625909 4 1 0 -1.158825 -1.087284 -0.666424 5 6 0 0.329662 1.540598 0.883630 6 1 0 0.456764 2.632049 0.796887 7 6 0 1.995851 0.958258 -0.379045 8 1 0 1.611338 1.604766 -1.171457 9 6 0 2.034717 -0.451005 -0.404741 10 1 0 1.684256 -1.087920 -1.220326 11 6 0 0.407275 -1.169102 0.838376 12 1 0 0.594866 -2.248120 0.714051 13 6 0 0.765752 0.936351 2.173863 14 1 0 1.767583 1.346398 2.476433 15 1 0 0.035892 1.270521 2.963752 16 6 0 0.811316 -0.584844 2.147710 17 1 0 1.837305 -0.943889 2.433914 18 1 0 0.106556 -0.989446 2.927337 19 6 0 3.190000 -0.869271 0.434991 20 6 0 3.126554 1.409015 0.477211 21 8 0 3.816928 0.278924 0.960090 22 8 0 3.684229 -1.940833 0.746748 23 8 0 3.560728 2.494228 0.828670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396711 0.000000 3 H 1.099482 2.171106 0.000000 4 H 2.171170 1.099457 2.509473 0.000000 5 C 1.394235 2.393733 2.172858 3.394705 0.000000 6 H 2.172292 3.396797 2.516308 4.311014 1.102245 7 C 2.634992 2.985746 3.266841 3.770783 2.170174 8 H 2.644473 3.280785 2.897733 3.895637 2.422849 9 C 2.984791 2.634705 3.768601 3.266809 2.921232 10 H 3.277378 2.643054 3.890036 2.896535 3.629141 11 C 2.394493 1.395052 3.395347 2.173427 2.711190 12 H 3.396921 2.172249 4.310717 2.515688 3.801773 13 C 2.494242 2.888822 3.471464 3.983255 1.489964 14 H 3.395846 3.838739 4.313626 4.936012 2.154612 15 H 2.973976 3.463393 3.808844 4.490520 2.118053 16 C 2.890005 2.494858 3.984635 3.471779 2.519404 17 H 3.837915 3.395876 4.935044 4.313867 3.293789 18 H 3.468326 2.977068 4.496444 3.811284 3.260006 19 C 4.181529 3.781269 5.088679 4.491428 3.766999 20 C 3.782053 4.181446 4.492733 5.089585 2.829328 21 O 4.537855 4.537129 5.410835 5.410193 3.709271 22 O 5.163694 4.523310 6.109138 5.116714 4.836551 23 O 4.524484 5.163665 5.119160 6.110377 3.369305 6 7 8 9 10 6 H 0.000000 7 C 2.559919 0.000000 8 H 2.502545 1.092584 0.000000 9 C 3.665934 1.410032 2.234569 0.000000 10 H 4.406138 2.234208 2.694116 1.092548 0.000000 11 C 3.801700 2.920847 3.630915 2.170155 2.423948 12 H 4.882825 3.665852 4.408297 2.560174 2.504924 13 C 2.206112 2.833896 3.514679 3.191274 4.057319 14 H 2.488377 2.890763 3.660364 3.406344 4.427061 15 H 2.593491 3.887575 4.437759 4.278516 5.077978 16 C 3.506970 3.188853 4.056021 2.833661 3.515505 17 H 4.168103 3.399417 4.421018 2.887883 3.660278 18 H 4.216242 4.277283 5.078821 3.887219 4.438687 19 C 4.456545 2.329916 3.345700 1.488212 2.248365 20 C 2.953944 1.488236 2.247733 2.330154 3.346122 21 O 4.105428 2.360317 3.341553 2.360473 3.342269 22 O 5.597347 3.538751 4.532953 2.503278 2.932018 23 O 3.107185 2.503322 2.931172 3.538983 4.533355 11 12 13 14 15 11 C 0.000000 12 H 1.102237 0.000000 13 C 2.518921 3.507293 0.000000 14 H 3.295665 4.171548 1.123990 0.000000 15 H 3.256825 4.213602 1.126184 1.800553 0.000000 16 C 1.489618 2.206517 1.522102 2.179954 2.170158 17 H 2.154402 2.490502 2.179714 2.291742 2.903348 18 H 2.118128 2.592555 2.170473 2.901464 2.261365 19 C 2.827752 2.951918 3.487252 3.331658 4.574029 20 C 3.764519 4.454231 2.945408 2.418183 3.969164 21 O 3.706390 4.102215 3.348900 2.763803 4.392512 22 O 3.367846 3.104779 4.339626 4.179859 5.342122 23 O 4.833668 5.594581 3.471083 2.692211 4.298895 16 17 18 19 20 16 C 0.000000 17 H 1.124046 0.000000 18 H 1.126147 1.800287 0.000000 19 C 2.944902 2.414756 3.966593 0.000000 20 C 3.482294 3.320693 4.569040 2.279560 0.000000 21 O 3.345182 2.754330 4.386990 1.409652 1.409572 22 O 3.472035 2.692871 4.296492 1.220532 3.406631 23 O 4.333569 4.167450 5.335887 3.406691 1.220540 21 22 23 21 O 0.000000 22 O 2.233931 0.000000 23 O 2.233938 4.437536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.307495 -0.694605 -0.665106 2 6 0 2.305675 0.702102 -0.662090 3 1 0 2.916439 -1.248560 -1.393928 4 1 0 2.913866 1.260904 -1.387796 5 6 0 1.372934 -1.354541 0.131743 6 1 0 1.215444 -2.440400 0.026614 7 6 0 -0.291337 -0.704462 -1.100025 8 1 0 0.066462 -1.346198 -1.908662 9 6 0 -0.292462 0.705570 -1.099514 10 1 0 0.065659 1.347918 -1.907474 11 6 0 1.367939 1.356639 0.136912 12 1 0 1.208111 2.442414 0.034569 13 6 0 0.968160 -0.762911 1.437930 14 1 0 -0.040826 -1.151549 1.744948 15 1 0 1.697768 -1.131111 2.212780 16 6 0 0.963356 0.759182 1.440108 17 1 0 -0.049216 1.140177 1.745097 18 1 0 1.687687 1.130225 2.218489 19 6 0 -1.426314 1.138933 -0.238497 20 6 0 -1.423876 -1.140625 -0.238651 21 8 0 -2.077915 -0.001628 0.273024 22 8 0 -1.887837 2.217362 0.098677 23 8 0 -1.883102 -2.220172 0.098112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200602 0.8809047 0.6754444 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603999450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001623 0.000284 0.000546 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504188650681E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9989 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 -0.000147746 -0.000220335 -0.000074130 2 6 0.000376814 -0.000200752 0.000353751 3 1 -0.000011874 0.000000334 -0.000001566 4 1 0.000023246 -0.000006641 -0.000006181 5 6 0.000306011 0.000006669 0.000212636 6 1 -0.000015711 -0.000001563 -0.000005797 7 6 -0.000055849 0.000283193 0.000053622 8 1 -0.000030176 -0.000038969 -0.000037261 9 6 -0.000015255 -0.000139127 0.000095770 10 1 0.000013950 -0.000024445 -0.000012886 11 6 -0.000423575 0.000337908 -0.000553279 12 1 0.000033278 0.000008265 0.000064269 13 6 -0.000093548 0.000052074 -0.000071624 14 1 0.000010153 -0.000008032 -0.000020883 15 1 0.000018415 0.000008006 0.000004431 16 6 0.000041306 0.000027233 0.000008843 17 1 -0.000006216 -0.000022447 0.000006931 18 1 -0.000024020 0.000025402 -0.000001721 19 6 0.000004236 -0.000034347 0.000006775 20 6 0.000000039 -0.000000462 -0.000030928 21 8 -0.000027692 -0.000039427 0.000031375 22 8 0.000022776 -0.000013727 -0.000019953 23 8 0.000001437 0.000001191 -0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553279 RMS 0.000136019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547525 RMS 0.000055551 Search for a saddle point. Step number 23 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 7 8 9 10 11 12 14 15 16 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07762 -0.00216 0.00283 0.00747 0.00845 Eigenvalues --- 0.01108 0.01175 0.01510 0.01873 0.02270 Eigenvalues --- 0.02396 0.02680 0.02963 0.03082 0.03273 Eigenvalues --- 0.03543 0.03620 0.03692 0.03874 0.03898 Eigenvalues --- 0.03988 0.04122 0.04208 0.04401 0.06188 Eigenvalues --- 0.06403 0.06713 0.07002 0.07223 0.08160 Eigenvalues --- 0.08431 0.10061 0.10176 0.10637 0.10996 Eigenvalues --- 0.13255 0.14919 0.16865 0.16947 0.23719 Eigenvalues --- 0.27968 0.29672 0.29761 0.30404 0.31456 Eigenvalues --- 0.32234 0.32269 0.32329 0.33356 0.34024 Eigenvalues --- 0.34401 0.35765 0.36784 0.36841 0.37395 Eigenvalues --- 0.38606 0.39407 0.41256 0.48767 0.58698 Eigenvalues --- 0.71123 1.18809 1.19610 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D16 1 -0.59070 -0.57158 -0.13036 0.12837 0.12296 D65 D40 D28 D7 R10 1 -0.11951 -0.11869 0.11548 -0.11388 0.11378 RFO step: Lambda0=9.628104232D-08 Lambda=-2.16074463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09116432 RMS(Int)= 0.00315239 Iteration 2 RMS(Cart)= 0.00420396 RMS(Int)= 0.00118913 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00118912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 -0.00006 0.00000 0.00380 0.00417 2.64357 R2 2.07772 0.00001 0.00000 -0.00131 -0.00131 2.07641 R3 2.63472 0.00018 0.00000 0.02402 0.02406 2.65878 R4 2.07767 -0.00001 0.00000 0.00088 0.00088 2.07855 R5 2.63627 -0.00055 0.00000 -0.03230 -0.03199 2.60428 R6 2.08294 0.00000 0.00000 -0.00078 -0.00078 2.08216 R7 4.10103 -0.00009 0.00000 0.04231 0.04207 4.14311 R8 2.81562 -0.00017 0.00000 -0.01283 -0.01257 2.80305 R9 2.06468 0.00001 0.00000 -0.00095 -0.00095 2.06373 R10 2.66457 0.00012 0.00000 0.01908 0.01799 2.68257 R11 2.81236 -0.00002 0.00000 -0.00760 -0.00762 2.80474 R12 2.06462 0.00002 0.00000 0.00354 0.00354 2.06816 R13 4.10100 -0.00007 0.00000 -0.05328 -0.05358 4.04742 R14 2.81231 0.00000 0.00000 0.00600 0.00593 2.81825 R15 2.08293 -0.00001 0.00000 0.00257 0.00257 2.08549 R16 2.81497 0.00005 0.00000 0.01286 0.01303 2.82800 R17 2.12403 0.00000 0.00000 0.00073 0.00073 2.12477 R18 2.12818 -0.00001 0.00000 0.00030 0.00030 2.12848 R19 2.87636 -0.00004 0.00000 -0.00028 0.00026 2.87662 R20 2.12414 0.00000 0.00000 -0.00205 -0.00205 2.12209 R21 2.12811 0.00000 0.00000 0.00051 0.00051 2.12862 R22 2.66386 0.00001 0.00000 -0.00248 -0.00238 2.66148 R23 2.30647 0.00002 0.00000 0.00041 0.00041 2.30688 R24 2.66370 0.00006 0.00000 0.00173 0.00187 2.66557 R25 2.30649 0.00000 0.00000 0.00034 0.00034 2.30682 A1 2.10132 0.00001 0.00000 0.00019 0.00020 2.10152 A2 2.06147 -0.00003 0.00000 -0.00135 -0.00193 2.05955 A3 2.10787 0.00002 0.00000 -0.00231 -0.00212 2.10574 A4 2.10146 -0.00002 0.00000 -0.00238 -0.00245 2.09901 A5 2.06156 0.00007 0.00000 -0.00213 -0.00232 2.05923 A6 2.10762 -0.00005 0.00000 0.00308 0.00318 2.11081 A7 2.10314 0.00004 0.00000 -0.01105 -0.01097 2.09218 A8 1.61868 -0.00003 0.00000 -0.04184 -0.04296 1.57572 A9 2.08885 -0.00005 0.00000 0.00334 0.00361 2.09246 A10 1.70257 -0.00002 0.00000 0.01249 0.01393 1.71650 A11 2.02191 0.00000 0.00000 0.01213 0.01190 2.03381 A12 1.74193 0.00006 0.00000 0.01859 0.01725 1.75918 A13 1.56380 0.00004 0.00000 0.01549 0.01770 1.58150 A14 1.87544 -0.00002 0.00000 -0.00122 -0.00689 1.86856 A15 1.73888 -0.00001 0.00000 -0.05512 -0.05235 1.68652 A16 2.19924 -0.00004 0.00000 -0.00081 -0.00061 2.19863 A17 2.10069 0.00004 0.00000 0.01595 0.01541 2.11610 A18 1.86738 -0.00001 0.00000 0.00329 0.00321 1.87059 A19 2.19865 0.00001 0.00000 0.00191 0.00169 2.20033 A20 1.87508 -0.00004 0.00000 -0.00460 -0.01003 1.86505 A21 1.86713 0.00001 0.00000 -0.00897 -0.00883 1.85830 A22 1.56495 -0.00001 0.00000 0.00190 0.00477 1.56973 A23 2.10178 -0.00002 0.00000 -0.02533 -0.02704 2.07474 A24 1.73750 0.00005 0.00000 0.07033 0.07264 1.81015 A25 1.61804 0.00007 0.00000 0.05158 0.05081 1.66884 A26 2.10188 0.00001 0.00000 0.00307 0.00209 2.10397 A27 2.08915 0.00002 0.00000 -0.00173 -0.00164 2.08751 A28 1.70287 -0.00002 0.00000 0.00532 0.00693 1.70980 A29 1.74194 -0.00003 0.00000 -0.01311 -0.01492 1.72702 A30 2.02299 -0.00003 0.00000 -0.01873 -0.01873 2.00426 A31 1.92414 0.00000 0.00000 0.00519 0.00540 1.92954 A32 1.87271 0.00003 0.00000 0.00005 0.00021 1.87292 A33 1.98143 -0.00005 0.00000 -0.00168 -0.00228 1.97914 A34 1.85520 -0.00001 0.00000 -0.00301 -0.00311 1.85210 A35 1.92042 0.00003 0.00000 -0.00299 -0.00351 1.91691 A36 1.90499 0.00000 0.00000 0.00241 0.00332 1.90830 A37 1.98119 0.00003 0.00000 -0.00131 -0.00226 1.97893 A38 1.92420 -0.00001 0.00000 0.00183 0.00217 1.92637 A39 1.87323 -0.00001 0.00000 -0.00101 -0.00077 1.87246 A40 1.92003 0.00000 0.00000 0.00563 0.00519 1.92522 A41 1.90544 -0.00002 0.00000 -0.00441 -0.00338 1.90206 A42 1.85479 0.00001 0.00000 -0.00101 -0.00115 1.85363 A43 1.90340 -0.00002 0.00000 0.00302 0.00271 1.90611 A44 2.35353 0.00001 0.00000 -0.00226 -0.00215 2.35138 A45 2.02625 0.00001 0.00000 -0.00079 -0.00064 2.02561 A46 1.90327 -0.00002 0.00000 0.00014 -0.00014 1.90313 A47 2.35355 0.00001 0.00000 0.00134 0.00147 2.35503 A48 2.02636 0.00001 0.00000 -0.00147 -0.00134 2.02502 A49 1.88346 0.00004 0.00000 0.00249 0.00237 1.88583 D1 -0.00105 0.00000 0.00000 -0.00183 -0.00184 -0.00288 D2 2.97231 0.00000 0.00000 -0.01101 -0.01176 2.96055 D3 -2.97455 0.00000 0.00000 0.02144 0.02226 -2.95229 D4 -0.00120 0.00001 0.00000 0.01226 0.01234 0.01114 D5 2.94947 -0.00002 0.00000 -0.01425 -0.01487 2.93460 D6 1.19678 0.00001 0.00000 -0.00172 -0.00408 1.19270 D7 -0.59947 -0.00003 0.00000 0.00096 0.00076 -0.59871 D8 -0.02337 -0.00001 0.00000 0.00886 0.00905 -0.01432 D9 -1.77606 0.00002 0.00000 0.02140 0.01985 -1.75621 D10 2.71087 -0.00002 0.00000 0.02407 0.02469 2.73555 D11 -1.19602 -0.00002 0.00000 -0.00415 -0.00167 -1.19769 D12 -2.94848 -0.00004 0.00000 -0.04211 -0.04153 -2.99001 D13 0.59992 -0.00001 0.00000 0.01100 0.01113 0.61105 D14 1.77671 -0.00001 0.00000 -0.01392 -0.01224 1.76447 D15 0.02426 -0.00003 0.00000 -0.05188 -0.05210 -0.02784 D16 -2.71054 0.00000 0.00000 0.00123 0.00057 -2.70997 D17 1.19761 0.00002 0.00000 -0.13465 -0.13447 1.06313 D18 -1.03440 0.00005 0.00000 -0.13958 -0.13914 -1.17354 D19 -2.97786 0.00007 0.00000 -0.12053 -0.12050 -3.09836 D20 -0.91879 -0.00001 0.00000 -0.11740 -0.11726 -1.03605 D21 3.13238 0.00002 0.00000 -0.12233 -0.12192 3.01046 D22 1.18892 0.00004 0.00000 -0.10328 -0.10328 1.08564 D23 -2.97799 -0.00002 0.00000 -0.13788 -0.13813 -3.11612 D24 1.07319 0.00000 0.00000 -0.14281 -0.14280 0.93039 D25 -0.87027 0.00002 0.00000 -0.12376 -0.12416 -0.99443 D26 2.73963 -0.00003 0.00000 -0.04538 -0.04607 2.69356 D27 -1.53038 -0.00002 0.00000 -0.04623 -0.04682 -1.57720 D28 0.57593 -0.00003 0.00000 -0.04421 -0.04393 0.53200 D29 -0.79101 -0.00003 0.00000 -0.03601 -0.03605 -0.82706 D30 1.22217 -0.00002 0.00000 -0.03686 -0.03680 1.18537 D31 -2.95471 -0.00003 0.00000 -0.03484 -0.03391 -2.98862 D32 1.01380 -0.00001 0.00000 -0.00808 -0.00665 1.00715 D33 3.02698 0.00000 0.00000 -0.00893 -0.00740 3.01957 D34 -1.14990 -0.00001 0.00000 -0.00691 -0.00451 -1.15441 D35 1.79055 0.00003 0.00000 0.16912 0.16778 1.95832 D36 -0.00244 0.00007 0.00000 0.16942 0.16881 0.16637 D37 -1.85467 0.00003 0.00000 0.09591 0.09488 -1.75979 D38 -0.00149 0.00001 0.00000 0.14994 0.15018 0.14869 D39 -1.79447 0.00005 0.00000 0.15024 0.15121 -1.64326 D40 2.63648 0.00001 0.00000 0.07673 0.07728 2.71376 D41 -2.63861 0.00001 0.00000 0.10795 0.10768 -2.53093 D42 1.85159 0.00005 0.00000 0.10826 0.10871 1.96030 D43 -0.00064 0.00000 0.00000 0.03474 0.03478 0.03414 D44 1.94109 -0.00003 0.00000 -0.05323 -0.05701 1.88408 D45 -1.20351 -0.00002 0.00000 -0.04879 -0.05189 -1.25540 D46 -2.68001 0.00002 0.00000 -0.06465 -0.06508 -2.74509 D47 0.45858 0.00002 0.00000 -0.06022 -0.05995 0.39862 D48 -0.00871 -0.00001 0.00000 -0.03104 -0.03033 -0.03904 D49 3.12988 0.00000 0.00000 -0.02661 -0.02521 3.10467 D50 1.03799 0.00001 0.00000 -0.13809 -0.13831 0.89968 D51 -3.13016 0.00002 0.00000 -0.12476 -0.12459 3.02843 D52 -1.06976 -0.00002 0.00000 -0.14606 -0.14589 -1.21565 D53 -1.19375 0.00001 0.00000 -0.13979 -0.13961 -1.33336 D54 0.92129 0.00002 0.00000 -0.12647 -0.12589 0.79539 D55 2.98168 -0.00002 0.00000 -0.14777 -0.14719 2.83449 D56 2.98051 0.00002 0.00000 -0.12095 -0.12139 2.85912 D57 -1.18764 0.00004 0.00000 -0.10762 -0.10767 -1.29531 D58 0.87275 -0.00001 0.00000 -0.12892 -0.12896 0.74379 D59 0.00979 0.00000 0.00000 -0.02768 -0.02845 -0.01867 D60 -3.12956 0.00000 0.00000 -0.01413 -0.01575 3.13787 D61 2.68133 0.00001 0.00000 -0.08691 -0.08566 2.59567 D62 -0.45802 0.00001 0.00000 -0.07337 -0.07296 -0.53098 D63 -1.93899 0.00002 0.00000 -0.04776 -0.04403 -1.98301 D64 1.20485 0.00002 0.00000 -0.03422 -0.03133 1.17352 D65 -0.57184 -0.00003 0.00000 -0.05402 -0.05436 -0.62620 D66 -2.73491 -0.00005 0.00000 -0.06188 -0.06120 -2.79611 D67 1.53527 -0.00005 0.00000 -0.06107 -0.06053 1.47474 D68 1.15332 0.00004 0.00000 -0.00149 -0.00382 1.14950 D69 -1.00975 0.00002 0.00000 -0.00935 -0.01066 -1.02041 D70 -3.02276 0.00002 0.00000 -0.00853 -0.00998 -3.03275 D71 2.95879 -0.00001 0.00000 -0.00796 -0.00903 2.94976 D72 0.79572 -0.00002 0.00000 -0.01582 -0.01587 0.77985 D73 -1.21729 -0.00002 0.00000 -0.01500 -0.01519 -1.23249 D74 -0.00277 -0.00001 0.00000 0.05963 0.05962 0.05685 D75 2.16257 0.00000 0.00000 0.06541 0.06482 2.22739 D76 -2.09162 -0.00001 0.00000 0.06484 0.06441 -2.02722 D77 -2.16849 0.00000 0.00000 0.05635 0.05691 -2.11159 D78 -0.00315 0.00001 0.00000 0.06214 0.06210 0.05895 D79 2.02584 0.00001 0.00000 0.06156 0.06169 2.08753 D80 2.08524 -0.00001 0.00000 0.06028 0.06073 2.14598 D81 -2.03260 0.00000 0.00000 0.06607 0.06593 -1.96667 D82 -0.00361 0.00000 0.00000 0.06550 0.06551 0.06190 D83 -0.01523 -0.00001 0.00000 0.00809 0.00954 -0.00569 D84 3.12459 -0.00001 0.00000 -0.00261 -0.00051 3.12408 D85 0.01483 0.00001 0.00000 0.01363 0.01236 0.02719 D86 -3.12439 0.00000 0.00000 0.01013 0.00832 -3.11607 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.408591 0.001800 NO RMS Displacement 0.091276 0.001200 NO Predicted change in Energy=-6.551534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584346 0.915183 0.118652 2 6 0 -0.571448 -0.481367 0.038367 3 1 0 -1.194604 1.506686 -0.577799 4 1 0 -1.175089 -0.998523 -0.721894 5 6 0 0.370796 1.538360 0.942610 6 1 0 0.520400 2.628303 0.881952 7 6 0 1.969287 0.921046 -0.425066 8 1 0 1.513001 1.493487 -1.235470 9 6 0 2.057802 -0.493789 -0.350631 10 1 0 1.801228 -1.198298 -1.147874 11 6 0 0.367554 -1.163207 0.781737 12 1 0 0.511518 -2.248686 0.644141 13 6 0 0.808142 0.878388 2.196955 14 1 0 1.840812 1.219015 2.482944 15 1 0 0.123466 1.232404 3.018261 16 6 0 0.766799 -0.641655 2.126408 17 1 0 1.756549 -1.073182 2.434994 18 1 0 0.011992 -1.022559 2.870716 19 6 0 3.219175 -0.798892 0.533820 20 6 0 3.095967 1.473035 0.367883 21 8 0 3.814839 0.407783 0.949383 22 8 0 3.742860 -1.823610 0.941169 23 8 0 3.509875 2.595094 0.612453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398916 0.000000 3 H 1.098788 2.172634 0.000000 4 H 2.172042 1.099922 2.509426 0.000000 5 C 1.406965 2.405156 2.182458 3.405306 0.000000 6 H 2.176665 3.402032 2.515977 4.312873 1.101834 7 C 2.610883 2.938855 3.221259 3.695937 2.192439 8 H 2.562606 3.141280 2.786365 3.701311 2.459813 9 C 3.030903 2.657899 3.825134 3.293050 2.940764 10 H 3.429556 2.747863 4.076387 3.013276 3.729015 11 C 2.380231 1.378125 3.378906 2.160503 2.706354 12 H 3.389266 2.159443 4.301954 2.504716 3.801395 13 C 2.501943 2.900294 3.479225 3.996958 1.483312 14 H 3.400527 3.832265 4.320261 4.927892 2.153035 15 H 3.001559 3.507091 3.839816 4.544451 2.112606 16 C 2.877572 2.485259 3.971801 3.465704 2.512103 17 H 3.846924 3.393175 4.943880 4.308830 3.311747 18 H 3.418233 2.942022 4.443558 3.783726 3.225622 19 C 4.192516 3.836029 5.102238 4.574519 3.707172 20 C 3.730686 4.168716 4.393682 5.053526 2.785881 21 O 4.505596 4.567280 5.351111 5.447040 3.624870 22 O 5.186736 4.607594 6.146274 5.256688 4.761686 23 O 4.452931 5.143092 4.973274 6.053384 3.328590 6 7 8 9 10 6 H 0.000000 7 C 2.592739 0.000000 8 H 2.599335 1.092081 0.000000 9 C 3.691927 1.419554 2.242546 0.000000 10 H 4.517033 2.245509 2.708588 1.094422 0.000000 11 C 3.795913 2.892410 3.526925 2.141802 2.404174 12 H 4.882792 3.649040 4.305783 2.541698 2.444992 13 C 2.207765 2.867938 3.557628 3.151938 4.060385 14 H 2.508537 2.926058 3.742914 3.318122 4.362088 15 H 2.582616 3.919247 4.482544 4.250980 5.106846 16 C 3.507422 3.224598 4.051897 2.797190 3.478623 17 H 4.200118 3.493157 4.485467 2.861146 3.585331 18 H 4.188371 4.297765 5.044232 3.852533 4.402422 19 C 4.376100 2.332353 3.361015 1.491351 2.235664 20 C 2.869225 1.484205 2.253206 2.337187 3.333149 21 O 3.973485 2.357670 3.354220 2.364328 3.321537 22 O 5.496115 3.541934 4.551171 2.505313 2.919769 23 O 3.001782 2.500459 2.935279 3.546442 4.517527 11 12 13 14 15 11 C 0.000000 12 H 1.103596 0.000000 13 C 2.522909 3.503971 0.000000 14 H 3.277130 4.144053 1.124377 0.000000 15 H 3.286422 4.231433 1.126344 1.798894 0.000000 16 C 1.496513 2.201098 1.522241 2.177778 2.172873 17 H 2.161173 2.477714 2.182834 2.294246 2.884941 18 H 2.123685 2.590473 2.168273 2.918836 2.262533 19 C 2.885469 3.073350 3.375259 3.125848 4.458927 20 C 3.816449 4.539482 2.988854 2.472534 3.989757 21 O 3.792083 4.249933 3.289093 2.628058 4.311205 22 O 3.442999 3.272688 4.182148 3.905435 5.172382 23 O 4.901803 5.696785 3.571707 2.859739 4.371796 16 17 18 19 20 16 C 0.000000 17 H 1.122963 0.000000 18 H 1.126417 1.798859 0.000000 19 C 2.928346 2.414327 3.974561 0.000000 20 C 3.604073 3.542627 4.690742 2.281309 0.000000 21 O 3.431801 2.938853 4.494334 1.408394 1.410561 22 O 3.414490 2.596168 4.276004 1.220748 3.408078 23 O 4.504784 4.455565 5.515646 3.407321 1.220718 21 22 23 21 O 0.000000 22 O 2.232568 0.000000 23 O 2.234023 4.437036 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.246852 -0.900355 -0.560639 2 6 0 2.350079 0.481805 -0.750221 3 1 0 2.793320 -1.593790 -1.214746 4 1 0 2.982102 0.885292 -1.554941 5 6 0 1.256786 -1.374296 0.319533 6 1 0 1.015051 -2.448954 0.346213 7 6 0 -0.307074 -0.730790 -1.075827 8 1 0 0.085663 -1.400995 -1.843436 9 6 0 -0.275026 0.687945 -1.111831 10 1 0 0.026338 1.304234 -1.964548 11 6 0 1.484470 1.296603 -0.053044 12 1 0 1.429984 2.376484 -0.273974 13 6 0 0.897802 -0.584403 1.522618 14 1 0 -0.154860 -0.812697 1.845121 15 1 0 1.564099 -0.930820 2.362079 16 6 0 1.065620 0.916565 1.332484 17 1 0 0.121034 1.453389 1.616427 18 1 0 1.862286 1.288256 2.036746 19 6 0 -1.391477 1.158362 -0.242133 20 6 0 -1.462583 -1.121808 -0.230387 21 8 0 -2.079375 0.042583 0.273043 22 8 0 -1.820160 2.252390 0.088863 23 8 0 -1.965179 -2.182243 0.105812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205746 0.8783727 0.6739440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3632122575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 0.034790 -0.000921 0.020815 Ang= 4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.488822473428E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 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 0.008511092 0.003066897 0.005600471 2 6 -0.011671375 0.013877823 -0.010868749 3 1 -0.000460375 0.000359554 0.000760363 4 1 -0.000851440 0.000270131 0.000133289 5 6 -0.009610142 -0.005244745 -0.013609253 6 1 0.000652217 -0.000086725 0.000083940 7 6 -0.000657720 -0.006664418 0.002479142 8 1 0.001235854 -0.000184303 -0.000091477 9 6 -0.000669129 0.007473813 -0.001125250 10 1 -0.001775492 0.001227218 0.000514373 11 6 0.015641533 -0.011859918 0.016570425 12 1 0.000542958 0.000099290 -0.000648426 13 6 0.001308516 -0.001761375 0.002215884 14 1 0.000288612 0.000332555 -0.000753481 15 1 -0.000099092 -0.000315304 0.000246896 16 6 -0.001912357 -0.000701941 -0.001271213 17 1 0.000204111 0.000168997 -0.000233763 18 1 0.000068388 -0.000154331 -0.000337029 19 6 -0.000221419 0.000137443 -0.000921009 20 6 -0.000327087 -0.000620208 0.001035563 21 8 0.000146408 0.000370980 0.000172664 22 8 -0.000248899 0.000259125 -0.000015374 23 8 -0.000095162 -0.000050558 0.000062014 ------------------------------------------------------------------- Cartesian Forces: Max 0.016570425 RMS 0.004908708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018164463 RMS 0.002037750 Search for a saddle point. Step number 24 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 13 14 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07727 -0.00173 0.00247 0.00499 0.00822 Eigenvalues --- 0.01083 0.01177 0.01498 0.01870 0.02323 Eigenvalues --- 0.02396 0.02711 0.02962 0.03116 0.03281 Eigenvalues --- 0.03554 0.03622 0.03690 0.03874 0.03981 Eigenvalues --- 0.04000 0.04124 0.04290 0.04411 0.06186 Eigenvalues --- 0.06423 0.06711 0.07004 0.07233 0.08194 Eigenvalues --- 0.08424 0.10039 0.10155 0.10688 0.11011 Eigenvalues --- 0.13252 0.14922 0.16857 0.16956 0.23817 Eigenvalues --- 0.27969 0.29672 0.29889 0.30924 0.32234 Eigenvalues --- 0.32266 0.32328 0.32483 0.33381 0.34246 Eigenvalues --- 0.34913 0.35818 0.36788 0.36865 0.37405 Eigenvalues --- 0.39382 0.39474 0.41258 0.48895 0.58730 Eigenvalues --- 0.71062 1.18809 1.19613 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D16 1 -0.58894 -0.57366 -0.12903 0.12662 0.12046 D65 D41 R10 D7 D28 1 -0.11996 0.11923 0.11555 -0.11495 0.11416 RFO step: Lambda0=3.369820466D-05 Lambda=-3.28910189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05667915 RMS(Int)= 0.01211340 Iteration 2 RMS(Cart)= 0.01078651 RMS(Int)= 0.00096643 Iteration 3 RMS(Cart)= 0.00028579 RMS(Int)= 0.00091662 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00091662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64357 -0.00344 0.00000 0.00058 0.00136 2.64493 R2 2.07641 -0.00003 0.00000 0.00499 0.00499 2.08140 R3 2.65878 -0.01077 0.00000 -0.08429 -0.08431 2.57447 R4 2.07855 0.00025 0.00000 -0.00259 -0.00259 2.07596 R5 2.60428 0.01816 0.00000 0.09511 0.09587 2.70015 R6 2.08216 0.00000 0.00000 0.00357 0.00357 2.08573 R7 4.14311 -0.00191 0.00000 0.00230 0.00179 4.14490 R8 2.80305 0.00418 0.00000 0.01995 0.01944 2.82249 R9 2.06373 -0.00055 0.00000 -0.00204 -0.00204 2.06169 R10 2.68257 -0.00627 0.00000 -0.03675 -0.03694 2.64563 R11 2.80474 0.00046 0.00000 0.00048 0.00056 2.80530 R12 2.06816 -0.00075 0.00000 0.00117 0.00117 2.06933 R13 4.04742 -0.00109 0.00000 -0.00370 -0.00309 4.04433 R14 2.81825 -0.00057 0.00000 0.00157 0.00127 2.81952 R15 2.08549 0.00005 0.00000 -0.00621 -0.00621 2.07928 R16 2.82800 -0.00403 0.00000 -0.02317 -0.02342 2.80458 R17 2.12477 0.00017 0.00000 0.00084 0.00084 2.12561 R18 2.12848 0.00014 0.00000 -0.00052 -0.00052 2.12796 R19 2.87662 -0.00026 0.00000 -0.00608 -0.00701 2.86961 R20 2.12209 0.00005 0.00000 0.00454 0.00454 2.12663 R21 2.12862 -0.00022 0.00000 -0.00217 -0.00217 2.12645 R22 2.66148 -0.00064 0.00000 -0.00011 0.00007 2.66155 R23 2.30688 -0.00033 0.00000 0.00003 0.00003 2.30691 R24 2.66557 -0.00098 0.00000 -0.00010 0.00029 2.66586 R25 2.30682 -0.00007 0.00000 -0.00015 -0.00015 2.30667 A1 2.10152 -0.00042 0.00000 -0.00688 -0.00674 2.09478 A2 2.05955 0.00173 0.00000 0.00991 0.00922 2.06877 A3 2.10574 -0.00125 0.00000 0.00079 0.00108 2.10683 A4 2.09901 0.00028 0.00000 -0.00262 -0.00318 2.09582 A5 2.05923 -0.00203 0.00000 -0.00069 -0.00102 2.05821 A6 2.11081 0.00169 0.00000 -0.00620 -0.00691 2.10390 A7 2.09218 -0.00131 0.00000 0.01659 0.01688 2.10906 A8 1.57572 0.00230 0.00000 -0.00656 -0.00727 1.56845 A9 2.09246 0.00162 0.00000 0.01720 0.01725 2.10970 A10 1.71650 0.00014 0.00000 -0.02235 -0.02198 1.69453 A11 2.03381 -0.00036 0.00000 -0.02070 -0.02167 2.01215 A12 1.75918 -0.00233 0.00000 -0.00326 -0.00305 1.75614 A13 1.58150 -0.00093 0.00000 -0.01220 -0.01268 1.56882 A14 1.86856 0.00043 0.00000 -0.03422 -0.03447 1.83409 A15 1.68652 0.00041 0.00000 0.00943 0.01032 1.69685 A16 2.19863 0.00026 0.00000 -0.00332 -0.00376 2.19487 A17 2.11610 -0.00019 0.00000 0.01910 0.02006 2.13616 A18 1.87059 0.00001 0.00000 0.00321 0.00165 1.87224 A19 2.20033 -0.00124 0.00000 -0.00572 -0.00536 2.19497 A20 1.86505 0.00155 0.00000 0.04698 0.04746 1.91251 A21 1.85830 0.00094 0.00000 0.00945 0.00777 1.86606 A22 1.56973 0.00052 0.00000 -0.00926 -0.01005 1.55968 A23 2.07474 0.00035 0.00000 -0.01285 -0.01197 2.06277 A24 1.81015 -0.00248 0.00000 -0.02504 -0.02436 1.78579 A25 1.66884 -0.00248 0.00000 -0.03387 -0.03476 1.63409 A26 2.10397 0.00109 0.00000 0.01298 0.01362 2.11759 A27 2.08751 -0.00105 0.00000 -0.01549 -0.01590 2.07161 A28 1.70980 0.00072 0.00000 0.03884 0.03900 1.74880 A29 1.72702 0.00096 0.00000 -0.01688 -0.01679 1.71023 A30 2.00426 0.00037 0.00000 0.00829 0.00788 2.01214 A31 1.92954 -0.00065 0.00000 -0.01731 -0.01757 1.91196 A32 1.87292 -0.00058 0.00000 -0.00275 -0.00267 1.87025 A33 1.97914 0.00164 0.00000 0.01322 0.01352 1.99266 A34 1.85210 0.00044 0.00000 0.00772 0.00772 1.85982 A35 1.91691 -0.00067 0.00000 0.00476 0.00468 1.92158 A36 1.90830 -0.00023 0.00000 -0.00607 -0.00607 1.90223 A37 1.97893 -0.00189 0.00000 -0.00082 -0.00046 1.97847 A38 1.92637 0.00005 0.00000 -0.01188 -0.01190 1.91447 A39 1.87246 0.00090 0.00000 0.01385 0.01351 1.88597 A40 1.92522 0.00072 0.00000 -0.00696 -0.00747 1.91774 A41 1.90206 0.00053 0.00000 0.00794 0.00805 1.91011 A42 1.85363 -0.00019 0.00000 -0.00119 -0.00105 1.85259 A43 1.90611 0.00019 0.00000 -0.00850 -0.01443 1.89168 A44 2.35138 -0.00013 0.00000 0.00831 0.00879 2.36017 A45 2.02561 -0.00006 0.00000 0.00146 0.00210 2.02771 A46 1.90313 0.00042 0.00000 -0.00203 -0.00626 1.89687 A47 2.35503 -0.00023 0.00000 0.00121 0.00286 2.35788 A48 2.02502 -0.00019 0.00000 0.00074 0.00239 2.02741 A49 1.88583 -0.00156 0.00000 0.00000 -0.00549 1.88035 D1 -0.00288 0.00052 0.00000 0.07557 0.07521 0.07233 D2 2.96055 0.00028 0.00000 0.01563 0.01521 2.97575 D3 -2.95229 0.00028 0.00000 0.05331 0.05309 -2.89920 D4 0.01114 0.00003 0.00000 -0.00663 -0.00692 0.00422 D5 2.93460 0.00057 0.00000 -0.00268 -0.00329 2.93131 D6 1.19270 -0.00079 0.00000 0.02529 0.02499 1.21769 D7 -0.59871 0.00033 0.00000 0.03065 0.03065 -0.56806 D8 -0.01432 0.00023 0.00000 -0.02413 -0.02468 -0.03900 D9 -1.75621 -0.00113 0.00000 0.00385 0.00359 -1.75262 D10 2.73555 -0.00001 0.00000 0.00920 0.00926 2.74481 D11 -1.19769 0.00108 0.00000 0.02820 0.02752 -1.17018 D12 -2.99001 0.00153 0.00000 0.00040 0.00020 -2.98981 D13 0.61105 0.00044 0.00000 -0.01594 -0.01575 0.59529 D14 1.76447 0.00068 0.00000 -0.03177 -0.03237 1.73210 D15 -0.02784 0.00113 0.00000 -0.05957 -0.05969 -0.08754 D16 -2.70997 0.00004 0.00000 -0.07592 -0.07565 -2.78562 D17 1.06313 -0.00122 0.00000 -0.06799 -0.06732 0.99582 D18 -1.17354 -0.00124 0.00000 -0.05084 -0.05078 -1.22433 D19 -3.09836 -0.00151 0.00000 -0.04966 -0.04806 3.13677 D20 -1.03605 -0.00030 0.00000 -0.08166 -0.08146 -1.11751 D21 3.01046 -0.00032 0.00000 -0.06451 -0.06492 2.94553 D22 1.08564 -0.00059 0.00000 -0.06332 -0.06220 1.02344 D23 -3.11612 0.00068 0.00000 -0.05223 -0.05161 3.11546 D24 0.93039 0.00066 0.00000 -0.03508 -0.03508 0.89531 D25 -0.99443 0.00039 0.00000 -0.03389 -0.03235 -1.02678 D26 2.69356 0.00114 0.00000 -0.01894 -0.01923 2.67433 D27 -1.57720 0.00099 0.00000 -0.02034 -0.02062 -1.59782 D28 0.53200 0.00132 0.00000 -0.02164 -0.02170 0.51030 D29 -0.82706 0.00068 0.00000 0.02111 0.02080 -0.80626 D30 1.18537 0.00053 0.00000 0.01970 0.01940 1.20477 D31 -2.98862 0.00086 0.00000 0.01841 0.01833 -2.97029 D32 1.00715 -0.00060 0.00000 -0.01367 -0.01316 0.99399 D33 3.01957 -0.00075 0.00000 -0.01508 -0.01455 3.00502 D34 -1.15441 -0.00043 0.00000 -0.01638 -0.01562 -1.17004 D35 1.95832 -0.00143 0.00000 0.05318 0.05311 2.01143 D36 0.16637 -0.00279 0.00000 0.02989 0.03024 0.19661 D37 -1.75979 -0.00107 0.00000 0.03397 0.03352 -1.72627 D38 0.14869 -0.00067 0.00000 0.09917 0.09918 0.24787 D39 -1.64326 -0.00203 0.00000 0.07587 0.07631 -1.56695 D40 2.71376 -0.00031 0.00000 0.07995 0.07959 2.79336 D41 -2.53093 -0.00080 0.00000 0.05171 0.05196 -2.47898 D42 1.96030 -0.00216 0.00000 0.02841 0.02909 1.98938 D43 0.03414 -0.00044 0.00000 0.03249 0.03237 0.06651 D44 1.88408 0.00084 0.00000 0.04889 0.04896 1.93304 D45 -1.25540 0.00062 0.00000 0.09933 0.09917 -1.15622 D46 -2.74509 -0.00004 0.00000 0.04350 0.04386 -2.70123 D47 0.39862 -0.00026 0.00000 0.09394 0.09407 0.49269 D48 -0.03904 0.00022 0.00000 0.08135 0.08175 0.04271 D49 3.10467 0.00000 0.00000 0.13179 0.13195 -3.04656 D50 0.89968 -0.00127 0.00000 -0.05657 -0.05594 0.84374 D51 3.02843 -0.00057 0.00000 -0.04298 -0.04256 2.98587 D52 -1.21565 0.00022 0.00000 -0.02875 -0.02891 -1.24456 D53 -1.33336 -0.00051 0.00000 -0.05794 -0.05782 -1.39119 D54 0.79539 0.00019 0.00000 -0.04434 -0.04444 0.75095 D55 2.83449 0.00098 0.00000 -0.03011 -0.03079 2.80370 D56 2.85912 -0.00068 0.00000 -0.03852 -0.03983 2.81929 D57 -1.29531 0.00002 0.00000 -0.02493 -0.02645 -1.32176 D58 0.74379 0.00081 0.00000 -0.01070 -0.01280 0.73099 D59 -0.01867 0.00048 0.00000 -0.13644 -0.13620 -0.15487 D60 3.13787 0.00032 0.00000 -0.24961 -0.24984 2.88803 D61 2.59567 0.00017 0.00000 -0.15194 -0.15213 2.44354 D62 -0.53098 0.00000 0.00000 -0.26512 -0.26577 -0.79675 D63 -1.98301 -0.00056 0.00000 -0.18180 -0.18153 -2.16455 D64 1.17352 -0.00073 0.00000 -0.29497 -0.29517 0.87835 D65 -0.62620 0.00134 0.00000 0.02271 0.02223 -0.60396 D66 -2.79611 0.00175 0.00000 0.04173 0.04145 -2.75466 D67 1.47474 0.00145 0.00000 0.04160 0.04145 1.51619 D68 1.14950 -0.00130 0.00000 -0.03205 -0.03248 1.11702 D69 -1.02041 -0.00089 0.00000 -0.01302 -0.01326 -1.03367 D70 -3.03275 -0.00119 0.00000 -0.01315 -0.01326 -3.04600 D71 2.94976 0.00010 0.00000 0.00561 0.00528 2.95504 D72 0.77985 0.00052 0.00000 0.02463 0.02449 0.80434 D73 -1.23249 0.00021 0.00000 0.02450 0.02450 -1.20799 D74 0.05685 0.00067 0.00000 0.01677 0.01649 0.07334 D75 2.22739 -0.00010 0.00000 -0.00492 -0.00515 2.22224 D76 -2.02722 0.00038 0.00000 -0.00568 -0.00600 -2.03322 D77 -2.11159 0.00085 0.00000 0.02616 0.02607 -2.08552 D78 0.05895 0.00007 0.00000 0.00447 0.00443 0.06338 D79 2.08753 0.00056 0.00000 0.00371 0.00358 2.09111 D80 2.14598 0.00084 0.00000 0.01764 0.01761 2.16359 D81 -1.96667 0.00006 0.00000 -0.00405 -0.00403 -1.97071 D82 0.06190 0.00055 0.00000 -0.00481 -0.00488 0.05702 D83 -0.00569 -0.00036 0.00000 0.18779 0.18683 0.18113 D84 3.12408 -0.00023 0.00000 0.27739 0.27605 -2.88305 D85 0.02719 0.00006 0.00000 -0.16735 -0.16750 -0.14031 D86 -3.11607 0.00023 0.00000 -0.20708 -0.20698 2.96013 Item Value Threshold Converged? Maximum Force 0.018164 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.484777 0.001800 NO RMS Displacement 0.063974 0.001200 NO Predicted change in Energy=-2.680720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555428 0.941392 0.126604 2 6 0 -0.579934 -0.454229 0.023512 3 1 0 -1.161410 1.555287 -0.558279 4 1 0 -1.149171 -0.936907 -0.782591 5 6 0 0.372139 1.517521 0.941276 6 1 0 0.560027 2.604522 0.904827 7 6 0 1.958125 0.921812 -0.451825 8 1 0 1.454382 1.463686 -1.253633 9 6 0 2.043286 -0.470556 -0.333160 10 1 0 1.814869 -1.195215 -1.121711 11 6 0 0.371272 -1.198454 0.787037 12 1 0 0.497743 -2.282058 0.643905 13 6 0 0.828857 0.832544 2.187491 14 1 0 1.870508 1.171456 2.443085 15 1 0 0.162322 1.185265 3.023762 16 6 0 0.775437 -0.683501 2.118985 17 1 0 1.774673 -1.114923 2.405079 18 1 0 0.039768 -1.067079 2.879171 19 6 0 3.187824 -0.759335 0.579405 20 6 0 3.097525 1.499131 0.304624 21 8 0 3.880284 0.443700 0.817912 22 8 0 3.577920 -1.736983 1.197702 23 8 0 3.455561 2.627937 0.600531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399637 0.000000 3 H 1.101429 2.171347 0.000000 4 H 2.169601 1.098549 2.502298 0.000000 5 C 1.362349 2.374138 2.145196 3.363081 0.000000 6 H 2.148458 3.381151 2.490967 4.279071 1.103722 7 C 2.579324 2.925949 3.184984 3.635867 2.193388 8 H 2.493427 3.073750 2.708187 3.572564 2.447811 9 C 2.993041 2.647407 3.797999 3.257491 2.892987 10 H 3.426613 2.756025 4.091571 2.994537 3.700854 11 C 2.423610 1.428858 3.426672 2.200883 2.720351 12 H 3.430364 2.210709 4.350087 2.560595 3.813267 13 C 2.485025 2.885010 3.467387 3.983082 1.493598 14 H 3.362168 3.808129 4.283461 4.895777 2.149488 15 H 2.994690 3.498627 3.836692 4.551039 2.119237 16 C 2.895006 2.506114 3.991402 3.491056 2.528665 17 H 3.853472 3.413584 4.952989 4.329179 3.322587 18 H 3.459023 2.985700 4.487281 3.852145 3.247470 19 C 4.136355 3.820747 5.056446 4.549295 3.639109 20 C 3.699571 4.173529 4.345835 5.015052 2.798820 21 O 4.516762 4.618538 5.343053 5.455557 3.670885 22 O 5.040388 4.506877 6.031896 5.187203 4.575433 23 O 4.376879 5.110570 4.879533 5.985373 3.294940 6 7 8 9 10 6 H 0.000000 7 C 2.574237 0.000000 8 H 2.600064 1.091001 0.000000 9 C 3.631636 1.400008 2.221570 0.000000 10 H 4.485475 2.225100 2.686468 1.095041 0.000000 11 C 3.809478 2.923766 3.524834 2.140165 2.393178 12 H 4.893937 3.687563 4.306554 2.573888 2.456308 13 C 2.203951 2.872142 3.554006 3.086518 4.004353 14 H 2.477352 2.906974 3.731526 3.230107 4.279252 15 H 2.581152 3.920972 4.476947 4.189117 5.057919 16 C 3.511649 3.253436 4.055359 2.768719 3.441566 17 H 4.190512 3.513381 4.487537 2.825830 3.527933 18 H 4.201114 4.327969 5.048364 3.832623 4.378865 19 C 4.280976 2.324188 3.362540 1.492024 2.229079 20 C 2.832142 1.484501 2.264805 2.323329 3.307437 21 O 3.962425 2.352768 3.349131 2.352742 3.273243 22 O 5.295481 3.523332 4.556616 2.510474 2.963367 23 O 2.911574 2.502125 2.966163 3.530859 4.502719 11 12 13 14 15 11 C 0.000000 12 H 1.100309 0.000000 13 C 2.509105 3.491854 0.000000 14 H 3.256789 4.128958 1.124822 0.000000 15 H 3.275472 4.218834 1.126069 1.804238 0.000000 16 C 1.484119 2.192797 1.518532 2.178322 2.164907 17 H 2.143495 2.468702 2.175900 2.288702 2.876337 18 H 2.122305 2.585020 2.170174 2.924521 2.260306 19 C 2.858129 3.091825 3.268753 2.989412 4.348565 20 C 3.865507 4.601236 3.022645 2.487158 4.013432 21 O 3.874375 4.347599 3.367217 2.685147 4.386221 22 O 3.277385 3.176679 3.890951 3.595171 4.851839 23 O 4.918220 5.732244 3.555482 2.833503 4.335756 16 17 18 19 20 16 C 0.000000 17 H 1.125365 0.000000 18 H 1.125266 1.799152 0.000000 19 C 2.862808 2.335921 3.910741 0.000000 20 C 3.667135 3.604876 4.750117 2.276912 0.000000 21 O 3.550133 3.063005 4.613113 1.408432 1.410713 22 O 3.132491 2.257525 3.974246 1.220763 3.391284 23 O 4.522653 4.482274 5.523857 3.397903 1.220637 21 22 23 21 O 0.000000 22 O 2.234064 0.000000 23 O 2.235741 4.407280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.138140 -1.109710 -0.448916 2 6 0 2.378487 0.230214 -0.774219 3 1 0 2.630578 -1.912375 -1.020213 4 1 0 3.003858 0.482682 -1.641387 5 6 0 1.144418 -1.395859 0.438007 6 1 0 0.788748 -2.431762 0.574409 7 6 0 -0.350003 -0.790126 -1.048851 8 1 0 0.050935 -1.525315 -1.748157 9 6 0 -0.215140 0.599254 -1.155887 10 1 0 0.111632 1.143672 -2.048045 11 6 0 1.566603 1.226469 -0.149755 12 1 0 1.608567 2.279487 -0.466097 13 6 0 0.818929 -0.457450 1.553480 14 1 0 -0.258873 -0.583999 1.849374 15 1 0 1.434787 -0.771665 2.442310 16 6 0 1.107138 1.000859 1.243300 17 1 0 0.191845 1.623367 1.446203 18 1 0 1.904982 1.381299 1.939671 19 6 0 -1.286769 1.205682 -0.313276 20 6 0 -1.554003 -1.053626 -0.221386 21 8 0 -2.154741 0.179574 0.107921 22 8 0 -1.510250 2.318469 0.136193 23 8 0 -2.079241 -2.050497 0.248005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292872 0.8944868 0.6849153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9111778897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998828 0.033338 0.003659 0.034887 Ang= 5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.432223279774E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9991 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 -0.024757654 -0.019101626 -0.018658008 2 6 0.024077468 -0.018550240 0.013254518 3 1 -0.000679429 -0.000809657 -0.000581356 4 1 -0.001457191 -0.001235930 0.002779222 5 6 0.022906818 0.015650316 0.023466619 6 1 0.000157942 0.000570264 0.000709602 7 6 -0.000173703 0.008083749 0.000395239 8 1 0.002866029 0.001830645 -0.001297506 9 6 0.002537674 -0.016606289 -0.004752860 10 1 -0.003136140 0.000166305 0.000450124 11 6 -0.024952649 0.021574485 -0.018144276 12 1 -0.000554586 0.000692632 -0.003206849 13 6 -0.000030799 0.004256811 -0.000153107 14 1 -0.000102831 -0.000310769 -0.000010328 15 1 0.000304964 0.000434016 0.000012316 16 6 -0.000033347 0.000368176 0.002498530 17 1 -0.002078830 -0.000315115 0.003226353 18 1 -0.000752108 0.000006093 -0.000002273 19 6 0.000250028 0.002133932 0.000325974 20 6 -0.000797591 0.001837580 0.001226971 21 8 0.000151329 0.001504270 0.005849105 22 8 0.004823793 -0.001741601 -0.005104613 23 8 0.001430813 -0.000438048 -0.002283397 ------------------------------------------------------------------- Cartesian Forces: Max 0.024952649 RMS 0.009111514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031877770 RMS 0.004215832 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07726 -0.00133 0.00355 0.00445 0.00822 Eigenvalues --- 0.01136 0.01181 0.01520 0.01884 0.02321 Eigenvalues --- 0.02409 0.02710 0.02963 0.03142 0.03289 Eigenvalues --- 0.03579 0.03617 0.03704 0.03885 0.03973 Eigenvalues --- 0.04063 0.04115 0.04278 0.04447 0.06167 Eigenvalues --- 0.06575 0.06708 0.07009 0.07231 0.08201 Eigenvalues --- 0.08396 0.09936 0.10136 0.10684 0.11071 Eigenvalues --- 0.13209 0.14893 0.16847 0.16918 0.23869 Eigenvalues --- 0.27963 0.29613 0.29898 0.31047 0.32234 Eigenvalues --- 0.32265 0.32328 0.32964 0.33400 0.34300 Eigenvalues --- 0.35634 0.36103 0.36794 0.36880 0.37338 Eigenvalues --- 0.39363 0.41052 0.41351 0.48883 0.58792 Eigenvalues --- 0.71000 1.18800 1.19608 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D16 1 -0.58654 -0.57598 -0.12878 0.12742 0.12160 D65 D41 D28 R10 D7 1 -0.11879 0.11804 0.11659 0.11658 -0.11533 RFO step: Lambda0=2.742823533D-06 Lambda=-1.02403635D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09303944 RMS(Int)= 0.01581535 Iteration 2 RMS(Cart)= 0.01368586 RMS(Int)= 0.00136250 Iteration 3 RMS(Cart)= 0.00047365 RMS(Int)= 0.00127264 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00127264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 -0.00148 0.00000 -0.00790 -0.00629 2.63864 R2 2.08140 0.00028 0.00000 -0.00262 -0.00262 2.07878 R3 2.57447 0.03188 0.00000 0.04203 0.04264 2.61711 R4 2.07596 -0.00074 0.00000 0.00116 0.00116 2.07712 R5 2.70015 -0.02995 0.00000 -0.04495 -0.04404 2.65611 R6 2.08573 0.00057 0.00000 -0.00158 -0.00158 2.08416 R7 4.14490 0.00296 0.00000 -0.03516 -0.03548 4.10943 R8 2.82249 -0.00430 0.00000 -0.00605 -0.00662 2.81587 R9 2.06169 0.00054 0.00000 0.00134 0.00134 2.06303 R10 2.64563 0.00984 0.00000 0.01715 0.01655 2.66218 R11 2.80530 0.00099 0.00000 0.00442 0.00467 2.80997 R12 2.06933 0.00022 0.00000 -0.00335 -0.00335 2.06598 R13 4.04433 0.00534 0.00000 0.02556 0.02571 4.07003 R14 2.81952 0.00307 0.00000 -0.00268 -0.00311 2.81640 R15 2.07928 -0.00033 0.00000 0.00351 0.00351 2.08279 R16 2.80458 0.00808 0.00000 0.01169 0.01120 2.81578 R17 2.12561 -0.00019 0.00000 -0.00149 -0.00149 2.12412 R18 2.12796 -0.00004 0.00000 0.00058 0.00058 2.12855 R19 2.86961 0.00211 0.00000 0.00682 0.00549 2.87510 R20 2.12663 -0.00090 0.00000 -0.00177 -0.00177 2.12486 R21 2.12645 0.00049 0.00000 0.00081 0.00081 2.12725 R22 2.66155 0.00284 0.00000 0.00060 0.00063 2.66218 R23 2.30691 0.00035 0.00000 -0.00036 -0.00036 2.30655 R24 2.66586 0.00145 0.00000 -0.00245 -0.00198 2.66388 R25 2.30667 -0.00054 0.00000 -0.00016 -0.00016 2.30651 A1 2.09478 0.00115 0.00000 0.00386 0.00415 2.09893 A2 2.06877 -0.00493 0.00000 -0.00561 -0.00649 2.06228 A3 2.10683 0.00369 0.00000 0.00079 0.00128 2.10810 A4 2.09582 -0.00152 0.00000 0.00547 0.00534 2.10117 A5 2.05821 0.00609 0.00000 0.00218 0.00123 2.05944 A6 2.10390 -0.00403 0.00000 0.00274 0.00264 2.10654 A7 2.10906 0.00419 0.00000 -0.01383 -0.01348 2.09558 A8 1.56845 -0.00412 0.00000 0.03337 0.03216 1.60061 A9 2.10970 -0.00432 0.00000 -0.01500 -0.01524 2.09446 A10 1.69453 -0.00048 0.00000 0.00417 0.00567 1.70020 A11 2.01215 -0.00004 0.00000 0.01435 0.01335 2.02549 A12 1.75614 0.00540 0.00000 0.00229 0.00217 1.75830 A13 1.56882 0.00074 0.00000 -0.00170 -0.00097 1.56785 A14 1.83409 -0.00007 0.00000 0.03387 0.03081 1.86490 A15 1.69685 0.00037 0.00000 0.01016 0.01230 1.70915 A16 2.19487 -0.00065 0.00000 0.00986 0.00958 2.20445 A17 2.13616 -0.00108 0.00000 -0.02591 -0.02510 2.11107 A18 1.87224 0.00122 0.00000 -0.00220 -0.00373 1.86851 A19 2.19497 0.00160 0.00000 0.01377 0.01398 2.20895 A20 1.91251 -0.00321 0.00000 -0.02401 -0.02704 1.88547 A21 1.86606 -0.00346 0.00000 0.00238 -0.00038 1.86568 A22 1.55968 -0.00094 0.00000 0.00544 0.00660 1.56628 A23 2.06277 0.00067 0.00000 0.01882 0.01933 2.08210 A24 1.78579 0.00719 0.00000 -0.04281 -0.04045 1.74534 A25 1.63409 0.00311 0.00000 -0.00062 -0.00245 1.63163 A26 2.11759 -0.00463 0.00000 -0.01053 -0.01012 2.10747 A27 2.07161 0.00267 0.00000 0.01474 0.01490 2.08651 A28 1.74880 -0.00189 0.00000 -0.02954 -0.02840 1.72040 A29 1.71023 0.00077 0.00000 0.01538 0.01547 1.72570 A30 2.01214 0.00110 0.00000 0.00249 0.00190 2.01404 A31 1.91196 0.00105 0.00000 0.01285 0.01312 1.92509 A32 1.87025 0.00089 0.00000 -0.00161 -0.00137 1.86888 A33 1.99266 -0.00318 0.00000 -0.00953 -0.01038 1.98228 A34 1.85982 -0.00056 0.00000 -0.00229 -0.00243 1.85739 A35 1.92158 0.00144 0.00000 -0.00034 -0.00058 1.92100 A36 1.90223 0.00050 0.00000 0.00121 0.00197 1.90420 A37 1.97847 0.00239 0.00000 0.00191 0.00115 1.97962 A38 1.91447 0.00143 0.00000 0.00634 0.00662 1.92108 A39 1.88597 -0.00185 0.00000 -0.00647 -0.00630 1.87967 A40 1.91774 -0.00209 0.00000 0.00214 0.00177 1.91951 A41 1.91011 0.00038 0.00000 -0.00424 -0.00346 1.90666 A42 1.85259 -0.00044 0.00000 0.00001 -0.00009 1.85250 A43 1.89168 0.00172 0.00000 0.01844 0.01163 1.90331 A44 2.36017 0.00014 0.00000 -0.00904 -0.00755 2.35262 A45 2.02771 -0.00178 0.00000 -0.00195 -0.00046 2.02725 A46 1.89687 0.00002 0.00000 0.01174 0.00683 1.90370 A47 2.35788 0.00019 0.00000 -0.00645 -0.00461 2.35328 A48 2.02741 -0.00014 0.00000 -0.00305 -0.00121 2.02620 A49 1.88035 0.00087 0.00000 0.00936 0.00239 1.88273 D1 0.07233 -0.00130 0.00000 -0.06708 -0.06728 0.00505 D2 2.97575 0.00069 0.00000 -0.01857 -0.01929 2.95647 D3 -2.89920 -0.00109 0.00000 -0.06086 -0.06054 -2.95974 D4 0.00422 0.00089 0.00000 -0.01235 -0.01255 -0.00832 D5 2.93131 -0.00131 0.00000 0.01648 0.01556 2.94687 D6 1.21769 0.00139 0.00000 -0.00736 -0.00883 1.20886 D7 -0.56806 -0.00187 0.00000 -0.02853 -0.02860 -0.59666 D8 -0.03900 -0.00084 0.00000 0.02244 0.02205 -0.01695 D9 -1.75262 0.00186 0.00000 -0.00140 -0.00234 -1.75496 D10 2.74481 -0.00139 0.00000 -0.02257 -0.02211 2.72271 D11 -1.17018 -0.00260 0.00000 -0.01440 -0.01329 -1.18347 D12 -2.98981 -0.00134 0.00000 0.02351 0.02398 -2.96583 D13 0.59529 0.00052 0.00000 0.00552 0.00587 0.60116 D14 1.73210 -0.00024 0.00000 0.03473 0.03524 1.76734 D15 -0.08754 0.00102 0.00000 0.07264 0.07251 -0.01502 D16 -2.78562 0.00288 0.00000 0.05465 0.05440 -2.73122 D17 0.99582 0.00432 0.00000 0.13519 0.13597 1.13178 D18 -1.22433 0.00477 0.00000 0.11851 0.11942 -1.10491 D19 3.13677 0.00337 0.00000 0.10954 0.11140 -3.03501 D20 -1.11751 0.00072 0.00000 0.14406 0.14406 -0.97345 D21 2.94553 0.00117 0.00000 0.12738 0.12751 3.07305 D22 1.02344 -0.00024 0.00000 0.11842 0.11950 1.14294 D23 3.11546 -0.00039 0.00000 0.12737 0.12797 -3.03976 D24 0.89531 0.00006 0.00000 0.11069 0.11143 1.00674 D25 -1.02678 -0.00135 0.00000 0.10173 0.10341 -0.92337 D26 2.67433 -0.00165 0.00000 0.07508 0.07448 2.74881 D27 -1.59782 -0.00130 0.00000 0.07805 0.07758 -1.52024 D28 0.51030 -0.00204 0.00000 0.07246 0.07267 0.58297 D29 -0.80626 -0.00129 0.00000 0.02733 0.02708 -0.77917 D30 1.20477 -0.00093 0.00000 0.03030 0.03019 1.23496 D31 -2.97029 -0.00167 0.00000 0.02471 0.02528 -2.94501 D32 0.99399 0.00101 0.00000 0.03767 0.03891 1.03291 D33 3.00502 0.00136 0.00000 0.04064 0.04202 3.04704 D34 -1.17004 0.00062 0.00000 0.03505 0.03711 -1.13293 D35 2.01143 -0.00028 0.00000 -0.13194 -0.13296 1.87847 D36 0.19661 0.00279 0.00000 -0.12685 -0.12666 0.06995 D37 -1.72627 -0.00235 0.00000 -0.06767 -0.06852 -1.79479 D38 0.24787 -0.00092 0.00000 -0.16046 -0.16070 0.08718 D39 -1.56695 0.00215 0.00000 -0.15536 -0.15439 -1.72135 D40 2.79336 -0.00299 0.00000 -0.09619 -0.09626 2.69710 D41 -2.47898 0.00053 0.00000 -0.10864 -0.10880 -2.58777 D42 1.98938 0.00360 0.00000 -0.10355 -0.10249 1.88689 D43 0.06651 -0.00155 0.00000 -0.04437 -0.04436 0.02215 D44 1.93304 0.00070 0.00000 -0.04184 -0.04401 1.88904 D45 -1.15622 -0.00103 0.00000 -0.09918 -0.10109 -1.25731 D46 -2.70123 0.00163 0.00000 -0.04189 -0.04199 -2.74321 D47 0.49269 -0.00010 0.00000 -0.09923 -0.09907 0.39362 D48 0.04271 0.00035 0.00000 -0.08143 -0.08083 -0.03812 D49 -3.04656 -0.00138 0.00000 -0.13877 -0.13791 3.09872 D50 0.84374 0.00470 0.00000 0.12602 0.12529 0.96902 D51 2.98587 0.00035 0.00000 0.10933 0.10924 3.09512 D52 -1.24456 0.00124 0.00000 0.10874 0.10811 -1.13645 D53 -1.39119 0.00422 0.00000 0.11489 0.11427 -1.27691 D54 0.75095 -0.00013 0.00000 0.09821 0.09823 0.84918 D55 2.80370 0.00076 0.00000 0.09761 0.09710 2.90080 D56 2.81929 0.00299 0.00000 0.09879 0.09711 2.91641 D57 -1.32176 -0.00136 0.00000 0.08210 0.08107 -1.24069 D58 0.73099 -0.00047 0.00000 0.08150 0.07994 0.81093 D59 -0.15487 0.00224 0.00000 0.15586 0.15552 0.00065 D60 2.88803 0.00317 0.00000 0.25737 0.25654 -3.13862 D61 2.44354 0.00087 0.00000 0.21295 0.21291 2.65645 D62 -0.79675 0.00180 0.00000 0.31447 0.31393 -0.48282 D63 -2.16455 0.00399 0.00000 0.20045 0.20243 -1.96212 D64 0.87835 0.00492 0.00000 0.30196 0.30344 1.18179 D65 -0.60396 -0.00408 0.00000 0.04055 0.04035 -0.56361 D66 -2.75466 -0.00414 0.00000 0.03166 0.03221 -2.72245 D67 1.51619 -0.00336 0.00000 0.03185 0.03230 1.54849 D68 1.11702 0.00057 0.00000 0.05199 0.05010 1.16712 D69 -1.03367 0.00051 0.00000 0.04309 0.04196 -0.99172 D70 -3.04600 0.00129 0.00000 0.04328 0.04205 -3.00396 D71 2.95504 -0.00086 0.00000 0.02713 0.02641 2.98144 D72 0.80434 -0.00092 0.00000 0.01824 0.01826 0.82260 D73 -1.20799 -0.00015 0.00000 0.01842 0.01835 -1.18964 D74 0.07334 -0.00065 0.00000 -0.08324 -0.08331 -0.00997 D75 2.22224 0.00135 0.00000 -0.07202 -0.07251 2.14973 D76 -2.03322 -0.00015 0.00000 -0.07323 -0.07359 -2.10681 D77 -2.08552 -0.00081 0.00000 -0.09292 -0.09250 -2.17802 D78 0.06338 0.00119 0.00000 -0.08170 -0.08170 -0.01832 D79 2.09111 -0.00031 0.00000 -0.08291 -0.08279 2.00832 D80 2.16359 -0.00124 0.00000 -0.09066 -0.09038 2.07320 D81 -1.97071 0.00076 0.00000 -0.07944 -0.07958 -2.05028 D82 0.05702 -0.00074 0.00000 -0.08065 -0.08067 -0.02364 D83 0.18113 -0.00160 0.00000 -0.20616 -0.20567 -0.02453 D84 -2.88305 -0.00241 0.00000 -0.28505 -0.28491 3.11522 D85 -0.14031 0.00097 0.00000 0.17986 0.17872 0.03841 D86 2.96013 0.00234 0.00000 0.22473 0.22362 -3.09943 Item Value Threshold Converged? Maximum Force 0.031878 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.635748 0.001800 NO RMS Displacement 0.098666 0.001200 NO Predicted change in Energy=-7.682357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581345 0.900407 0.099730 2 6 0 -0.570660 -0.495076 0.052848 3 1 0 -1.196883 1.474161 -0.608800 4 1 0 -1.172741 -1.030923 -0.694500 5 6 0 0.351343 1.534520 0.903459 6 1 0 0.496046 2.625209 0.827165 7 6 0 1.981031 0.942744 -0.409121 8 1 0 1.559260 1.559133 -1.205362 9 6 0 2.035264 -0.464750 -0.383784 10 1 0 1.733871 -1.142679 -1.186786 11 6 0 0.394076 -1.173568 0.817380 12 1 0 0.553633 -2.256747 0.690751 13 6 0 0.782890 0.905035 2.183262 14 1 0 1.787840 1.301627 2.493494 15 1 0 0.052732 1.232786 2.975837 16 6 0 0.814414 -0.615258 2.133373 17 1 0 1.841495 -0.987206 2.400013 18 1 0 0.119281 -1.026687 2.917400 19 6 0 3.179495 -0.838377 0.495058 20 6 0 3.107211 1.437751 0.426207 21 8 0 3.788955 0.335356 0.980377 22 8 0 3.674190 -1.892398 0.861279 23 8 0 3.545180 2.539955 0.714433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396311 0.000000 3 H 1.100044 2.169753 0.000000 4 H 2.170388 1.099164 2.506666 0.000000 5 C 1.384914 2.385977 2.165081 3.384937 0.000000 6 H 2.159832 3.387271 2.500583 4.297396 1.102887 7 C 2.612755 2.965108 3.228222 3.731364 2.174614 8 H 2.592175 3.215497 2.821247 3.799105 2.430390 9 C 2.990665 2.642424 3.775816 3.272368 2.913703 10 H 3.345078 2.695727 3.971303 2.950124 3.667139 11 C 2.401632 1.405552 3.402295 2.181981 2.709793 12 H 3.406626 2.185050 4.321206 2.530204 3.802614 13 C 2.490435 2.886360 3.469729 3.981700 1.490095 14 H 3.391773 3.840237 4.308431 4.936510 2.155453 15 H 2.963870 3.452245 3.803870 4.483027 2.115411 16 C 2.895010 2.502291 3.991303 3.481153 2.519657 17 H 3.837256 3.401451 4.933866 4.320131 3.289276 18 H 3.484800 2.994042 4.518918 3.836034 3.266435 19 C 4.162159 3.791711 5.071393 4.515980 3.714281 20 C 3.741760 4.171565 4.426940 5.066391 2.798561 21 O 4.493811 4.533891 5.355459 5.412056 3.641578 22 O 5.146775 4.541456 6.101001 5.162879 4.773559 23 O 4.482653 5.156476 5.037264 6.082354 3.353688 6 7 8 9 10 6 H 0.000000 7 C 2.562083 0.000000 8 H 2.529448 1.091708 0.000000 9 C 3.658338 1.408767 2.235548 0.000000 10 H 4.448055 2.239384 2.707513 1.093269 0.000000 11 C 3.800157 2.915734 3.593994 2.153768 2.410952 12 H 4.884201 3.672047 4.378067 2.561466 2.481784 13 C 2.209135 2.856119 3.537424 3.167724 4.056442 14 H 2.489428 2.931091 3.714848 3.385268 4.418372 15 H 2.598492 3.906456 4.456294 4.254306 5.079025 16 C 3.508299 3.201974 4.053383 2.801643 3.485258 17 H 4.163367 3.411072 4.422920 2.839019 3.591779 18 H 4.224616 4.290748 5.075152 3.858054 4.411882 19 C 4.394044 2.329431 3.356284 1.490377 2.238532 20 C 2.896378 1.486972 2.252310 2.329091 3.338627 21 O 4.013745 2.359706 3.353598 2.361469 3.332349 22 O 5.523634 3.538182 4.544997 2.504883 2.919158 23 O 3.052408 2.502002 2.931126 3.537538 4.522971 11 12 13 14 15 11 C 0.000000 12 H 1.102167 0.000000 13 C 2.517419 3.503857 0.000000 14 H 3.298261 4.175545 1.124035 0.000000 15 H 3.250537 4.201115 1.126378 1.802219 0.000000 16 C 1.490044 2.200830 1.521437 2.179838 2.169141 17 H 2.152784 2.488352 2.179037 2.291370 2.908541 18 H 2.123010 2.580635 2.170457 2.895658 2.261208 19 C 2.823970 2.990856 3.410753 3.241924 4.496736 20 C 3.785909 4.498896 2.962009 2.456206 3.984027 21 O 3.718686 4.155742 3.287536 2.688432 4.329735 22 O 3.358243 3.146380 4.234724 4.052683 5.230018 23 O 4.871376 5.653164 3.529968 2.790476 4.361173 16 17 18 19 20 16 C 0.000000 17 H 1.124428 0.000000 18 H 1.125693 1.798686 0.000000 19 C 2.885735 2.332649 3.907444 0.000000 20 C 3.519400 3.373183 4.605131 2.278316 0.000000 21 O 3.328807 2.749025 4.367348 1.408767 1.409664 22 O 3.380477 2.558485 4.196960 1.220574 3.405972 23 O 4.407475 4.264339 5.413944 3.405140 1.220550 21 22 23 21 O 0.000000 22 O 2.233885 0.000000 23 O 2.233922 4.436660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.263641 -0.826875 -0.597626 2 6 0 2.337827 0.563593 -0.701449 3 1 0 2.837377 -1.465506 -1.285430 4 1 0 2.965585 1.030818 -1.473318 5 6 0 1.300348 -1.369540 0.236379 6 1 0 1.088710 -2.451491 0.205513 7 6 0 -0.300476 -0.732515 -1.090462 8 1 0 0.076563 -1.405329 -1.863112 9 6 0 -0.268453 0.675526 -1.122383 10 1 0 0.067426 1.300641 -1.954041 11 6 0 1.422395 1.330364 0.039916 12 1 0 1.328288 2.415278 -0.130017 13 6 0 0.918169 -0.663497 1.491698 14 1 0 -0.106643 -0.984821 1.823309 15 1 0 1.633186 -1.003077 2.293049 16 6 0 0.979152 0.852600 1.379882 17 1 0 -0.021159 1.297333 1.636644 18 1 0 1.704285 1.252004 2.142668 19 6 0 -1.380754 1.153893 -0.253375 20 6 0 -1.448151 -1.123302 -0.229525 21 8 0 -2.056902 0.040355 0.282800 22 8 0 -1.807251 2.250227 0.072127 23 8 0 -1.950322 -2.183997 0.105875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200460 0.8884266 0.6800841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1955113522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998090 -0.045833 -0.000897 -0.041404 Ang= -7.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.497290896238E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9989 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 -0.007198910 -0.006605088 -0.005979612 2 6 0.007912362 -0.006131490 0.004349662 3 1 -0.000520590 -0.000116104 0.000152300 4 1 -0.000344888 -0.000377804 0.000882635 5 6 0.006619914 0.006349573 0.005603334 6 1 0.000623661 0.000178465 0.000793661 7 6 -0.000112985 0.001345203 0.001669158 8 1 0.001073450 0.000087447 -0.000834732 9 6 0.000473739 -0.004137535 -0.000195790 10 1 -0.001107557 0.000979978 -0.000381701 11 6 -0.007154407 0.006194361 -0.004623717 12 1 -0.000280203 0.000481347 -0.001216463 13 6 -0.000234577 0.000831866 0.000104137 14 1 0.000072634 -0.000104023 -0.000409178 15 1 0.000244531 0.000109081 0.000152104 16 6 -0.000588326 0.000159783 0.000008559 17 1 -0.000667342 -0.000168173 0.001258653 18 1 -0.000378781 0.000015993 -0.000147629 19 6 0.000875404 0.000318930 -0.001356149 20 6 -0.000322626 0.000738158 0.000298865 21 8 0.000833253 0.000008998 -0.000267843 22 8 0.000382267 -0.000228936 -0.000154368 23 8 -0.000200022 0.000069971 0.000294113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007912362 RMS 0.002732958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009890030 RMS 0.001303553 Search for a saddle point. Step number 26 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 7 8 9 10 11 12 13 14 15 16 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07704 -0.00182 0.00386 0.00655 0.00772 Eigenvalues --- 0.01084 0.01172 0.01493 0.01859 0.02334 Eigenvalues --- 0.02443 0.02714 0.02963 0.03145 0.03294 Eigenvalues --- 0.03536 0.03631 0.03713 0.03892 0.03978 Eigenvalues --- 0.04122 0.04154 0.04294 0.04414 0.06151 Eigenvalues --- 0.06627 0.06729 0.07015 0.07234 0.08260 Eigenvalues --- 0.08403 0.10073 0.10146 0.10713 0.11104 Eigenvalues --- 0.13260 0.14928 0.16894 0.16958 0.24014 Eigenvalues --- 0.27987 0.29670 0.29902 0.31074 0.32234 Eigenvalues --- 0.32269 0.32329 0.33053 0.33424 0.34335 Eigenvalues --- 0.35706 0.36393 0.36806 0.36906 0.37406 Eigenvalues --- 0.39413 0.41231 0.42765 0.48926 0.58819 Eigenvalues --- 0.71110 1.18810 1.19615 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D41 1 -0.59385 -0.57498 -0.12753 0.12707 0.11888 D16 D65 D28 R10 D7 1 0.11839 -0.11828 0.11645 0.11584 -0.11489 RFO step: Lambda0=1.300110406D-07 Lambda=-2.11832868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07571331 RMS(Int)= 0.00276328 Iteration 2 RMS(Cart)= 0.00343021 RMS(Int)= 0.00060738 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00060737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00031 0.00000 0.00243 0.00310 2.64174 R2 2.07878 0.00013 0.00000 -0.00283 -0.00283 2.07595 R3 2.61711 0.00989 0.00000 0.04639 0.04676 2.66387 R4 2.07712 -0.00023 0.00000 0.00216 0.00216 2.07928 R5 2.65611 -0.00970 0.00000 -0.04822 -0.04795 2.60815 R6 2.08416 0.00020 0.00000 -0.00275 -0.00275 2.08140 R7 4.10943 0.00042 0.00000 -0.02524 -0.02516 4.08427 R8 2.81587 -0.00112 0.00000 0.00023 0.00003 2.81590 R9 2.06303 0.00024 0.00000 0.00270 0.00270 2.06573 R10 2.66218 0.00215 0.00000 0.00842 0.00829 2.67047 R11 2.80997 0.00009 0.00000 -0.00082 -0.00098 2.80899 R12 2.06598 -0.00002 0.00000 -0.00175 -0.00175 2.06423 R13 4.07003 0.00155 0.00000 0.04187 0.04176 4.11179 R14 2.81640 0.00040 0.00000 -0.00534 -0.00523 2.81118 R15 2.08279 -0.00037 0.00000 0.00013 0.00013 2.08292 R16 2.81578 0.00161 0.00000 -0.00313 -0.00341 2.81236 R17 2.12412 -0.00008 0.00000 -0.00137 -0.00137 2.12275 R18 2.12855 -0.00002 0.00000 0.00098 0.00098 2.12952 R19 2.87510 0.00051 0.00000 0.00058 -0.00006 2.87504 R20 2.12486 -0.00026 0.00000 0.00095 0.00095 2.12581 R21 2.12725 0.00013 0.00000 -0.00016 -0.00016 2.12709 R22 2.66218 0.00065 0.00000 0.00228 0.00243 2.66462 R23 2.30655 0.00031 0.00000 0.00045 0.00045 2.30700 R24 2.66388 0.00035 0.00000 -0.00184 -0.00184 2.66204 R25 2.30651 0.00006 0.00000 0.00000 0.00000 2.30650 A1 2.09893 0.00057 0.00000 0.00967 0.00999 2.10892 A2 2.06228 -0.00171 0.00000 -0.01016 -0.01092 2.05136 A3 2.10810 0.00112 0.00000 0.00267 0.00301 2.11111 A4 2.10117 -0.00054 0.00000 -0.00879 -0.00841 2.09275 A5 2.05944 0.00204 0.00000 0.01536 0.01448 2.07391 A6 2.10654 -0.00137 0.00000 -0.00932 -0.00894 2.09760 A7 2.09558 0.00175 0.00000 0.04192 0.04216 2.13774 A8 1.60061 -0.00119 0.00000 0.00996 0.00969 1.61030 A9 2.09446 -0.00163 0.00000 -0.03060 -0.03100 2.06347 A10 1.70020 -0.00010 0.00000 -0.00820 -0.00769 1.69251 A11 2.02549 -0.00017 0.00000 -0.01520 -0.01497 2.01052 A12 1.75830 0.00150 0.00000 0.01023 0.00984 1.76814 A13 1.56785 0.00014 0.00000 -0.04250 -0.04175 1.52610 A14 1.86490 0.00008 0.00000 0.03001 0.02805 1.89295 A15 1.70915 0.00004 0.00000 0.03751 0.03808 1.74723 A16 2.20445 -0.00035 0.00000 -0.01117 -0.01075 2.19369 A17 2.11107 -0.00029 0.00000 -0.00018 0.00024 2.11131 A18 1.86851 0.00050 0.00000 0.00298 0.00199 1.87050 A19 2.20895 0.00016 0.00000 -0.02488 -0.02482 2.18413 A20 1.88547 -0.00070 0.00000 -0.02516 -0.02699 1.85848 A21 1.86568 -0.00088 0.00000 -0.00273 -0.00253 1.86315 A22 1.56628 -0.00033 0.00000 0.01921 0.01944 1.58572 A23 2.08210 0.00037 0.00000 0.03053 0.03039 2.11249 A24 1.74534 0.00198 0.00000 0.00275 0.00338 1.74872 A25 1.63163 0.00074 0.00000 -0.01511 -0.01547 1.61617 A26 2.10747 -0.00171 0.00000 -0.02190 -0.02180 2.08567 A27 2.08651 0.00094 0.00000 0.02276 0.02207 2.10858 A28 1.72040 -0.00049 0.00000 -0.00510 -0.00453 1.71587 A29 1.72570 0.00031 0.00000 -0.00903 -0.00926 1.71644 A30 2.01404 0.00052 0.00000 0.01105 0.01118 2.02522 A31 1.92509 0.00011 0.00000 -0.00344 -0.00264 1.92245 A32 1.86888 0.00033 0.00000 -0.00995 -0.00909 1.85979 A33 1.98228 -0.00083 0.00000 0.00468 0.00190 1.98418 A34 1.85739 -0.00010 0.00000 0.00903 0.00861 1.86600 A35 1.92100 0.00046 0.00000 0.00605 0.00666 1.92766 A36 1.90420 0.00006 0.00000 -0.00657 -0.00555 1.89865 A37 1.97962 0.00074 0.00000 0.00010 -0.00246 1.97716 A38 1.92108 0.00049 0.00000 0.00182 0.00272 1.92380 A39 1.87967 -0.00061 0.00000 0.00881 0.00944 1.88910 A40 1.91951 -0.00073 0.00000 -0.00439 -0.00407 1.91545 A41 1.90666 0.00021 0.00000 0.00703 0.00820 1.91486 A42 1.85250 -0.00015 0.00000 -0.01400 -0.01437 1.83813 A43 1.90331 0.00038 0.00000 0.00151 0.00051 1.90381 A44 2.35262 -0.00012 0.00000 0.00181 0.00163 2.35426 A45 2.02725 -0.00026 0.00000 -0.00322 -0.00343 2.02382 A46 1.90370 -0.00025 0.00000 -0.00196 -0.00290 1.90080 A47 2.35328 0.00011 0.00000 0.00109 0.00155 2.35483 A48 2.02620 0.00013 0.00000 0.00084 0.00131 2.02751 A49 1.88273 0.00027 0.00000 0.00368 0.00266 1.88540 D1 0.00505 -0.00019 0.00000 0.01662 0.01660 0.02165 D2 2.95647 0.00037 0.00000 -0.00049 -0.00058 2.95589 D3 -2.95974 -0.00020 0.00000 0.00267 0.00271 -2.95703 D4 -0.00832 0.00036 0.00000 -0.01444 -0.01446 -0.02278 D5 2.94687 -0.00038 0.00000 -0.00004 0.00018 2.94705 D6 1.20886 0.00022 0.00000 -0.00177 -0.00263 1.20623 D7 -0.59666 -0.00054 0.00000 -0.01453 -0.01431 -0.61098 D8 -0.01695 -0.00033 0.00000 -0.01480 -0.01446 -0.03141 D9 -1.75496 0.00027 0.00000 -0.01653 -0.01727 -1.77223 D10 2.72271 -0.00049 0.00000 -0.02929 -0.02895 2.69375 D11 -1.18347 -0.00068 0.00000 -0.00754 -0.00676 -1.19023 D12 -2.96583 -0.00024 0.00000 0.01203 0.01165 -2.95418 D13 0.60116 0.00030 0.00000 -0.02279 -0.02308 0.57808 D14 1.76734 -0.00002 0.00000 -0.02463 -0.02391 1.74343 D15 -0.01502 0.00042 0.00000 -0.00507 -0.00550 -0.02053 D16 -2.73122 0.00096 0.00000 -0.03989 -0.04023 -2.77145 D17 1.13178 0.00136 0.00000 0.06975 0.07013 1.20191 D18 -1.10491 0.00166 0.00000 0.09096 0.09163 -1.01328 D19 -3.03501 0.00109 0.00000 0.06577 0.06582 -2.96919 D20 -0.97345 -0.00021 0.00000 0.02646 0.02660 -0.94684 D21 3.07305 0.00009 0.00000 0.04767 0.04810 3.12115 D22 1.14294 -0.00048 0.00000 0.02247 0.02230 1.16524 D23 -3.03976 -0.00038 0.00000 0.04218 0.04208 -2.99768 D24 1.00674 -0.00007 0.00000 0.06339 0.06358 1.07031 D25 -0.92337 -0.00065 0.00000 0.03819 0.03778 -0.88559 D26 2.74881 -0.00066 0.00000 0.10123 0.10051 2.84932 D27 -1.52024 -0.00054 0.00000 0.10463 0.10432 -1.41592 D28 0.58297 -0.00073 0.00000 0.09245 0.09235 0.67532 D29 -0.77917 -0.00037 0.00000 0.10026 0.10025 -0.67893 D30 1.23496 -0.00025 0.00000 0.10366 0.10406 1.33902 D31 -2.94501 -0.00044 0.00000 0.09147 0.09209 -2.85292 D32 1.03291 0.00028 0.00000 0.09161 0.09197 1.12487 D33 3.04704 0.00041 0.00000 0.09500 0.09578 -3.14037 D34 -1.13293 0.00021 0.00000 0.08282 0.08381 -1.04912 D35 1.87847 -0.00026 0.00000 -0.10232 -0.10276 1.77571 D36 0.06995 0.00070 0.00000 -0.09421 -0.09434 -0.02439 D37 -1.79479 -0.00087 0.00000 -0.08568 -0.08607 -1.88086 D38 0.08718 -0.00034 0.00000 -0.06518 -0.06503 0.02214 D39 -1.72135 0.00061 0.00000 -0.05707 -0.05662 -1.77796 D40 2.69710 -0.00095 0.00000 -0.04854 -0.04835 2.64875 D41 -2.58777 0.00001 0.00000 -0.04751 -0.04755 -2.63532 D42 1.88689 0.00096 0.00000 -0.03940 -0.03913 1.84776 D43 0.02215 -0.00060 0.00000 -0.03087 -0.03087 -0.00871 D44 1.88904 0.00083 0.00000 0.11930 0.11816 2.00720 D45 -1.25731 0.00026 0.00000 0.11297 0.11202 -1.14529 D46 -2.74321 0.00096 0.00000 0.09206 0.09212 -2.65109 D47 0.39362 0.00039 0.00000 0.08573 0.08598 0.47960 D48 -0.03812 0.00060 0.00000 0.07192 0.07205 0.03393 D49 3.09872 0.00003 0.00000 0.06559 0.06591 -3.11856 D50 0.96902 0.00165 0.00000 0.09147 0.09082 1.05985 D51 3.09512 -0.00003 0.00000 0.06493 0.06468 -3.12339 D52 -1.13645 0.00047 0.00000 0.07289 0.07290 -1.06355 D53 -1.27691 0.00179 0.00000 0.11686 0.11652 -1.16039 D54 0.84918 0.00011 0.00000 0.09033 0.09037 0.93955 D55 2.90080 0.00060 0.00000 0.09828 0.09859 2.99939 D56 2.91641 0.00128 0.00000 0.08161 0.08099 2.99739 D57 -1.24069 -0.00040 0.00000 0.05508 0.05484 -1.18585 D58 0.81093 0.00010 0.00000 0.06303 0.06306 0.87399 D59 0.00065 0.00042 0.00000 -0.01965 -0.01987 -0.01921 D60 -3.13862 0.00032 0.00000 -0.08057 -0.08107 3.06349 D61 2.65645 -0.00017 0.00000 -0.02350 -0.02341 2.63303 D62 -0.48282 -0.00028 0.00000 -0.08442 -0.08462 -0.56744 D63 -1.96212 0.00068 0.00000 0.00759 0.00900 -1.95312 D64 1.18179 0.00057 0.00000 -0.05334 -0.05220 1.12959 D65 -0.56361 -0.00137 0.00000 0.10010 0.09993 -0.46368 D66 -2.72245 -0.00132 0.00000 0.10439 0.10497 -2.61748 D67 1.54849 -0.00107 0.00000 0.11517 0.11537 1.66387 D68 1.16712 -0.00007 0.00000 0.08260 0.08132 1.24844 D69 -0.99172 -0.00003 0.00000 0.08689 0.08636 -0.90536 D70 -3.00396 0.00023 0.00000 0.09766 0.09676 -2.90719 D71 2.98144 -0.00032 0.00000 0.07509 0.07426 3.05571 D72 0.82260 -0.00027 0.00000 0.07938 0.07931 0.90191 D73 -1.18964 -0.00002 0.00000 0.09016 0.08971 -1.09993 D74 -0.00997 -0.00019 0.00000 -0.13540 -0.13550 -0.14547 D75 2.14973 0.00043 0.00000 -0.13630 -0.13682 2.01292 D76 -2.10681 -0.00004 0.00000 -0.15161 -0.15174 -2.25855 D77 -2.17802 -0.00008 0.00000 -0.13902 -0.13863 -2.31665 D78 -0.01832 0.00054 0.00000 -0.13992 -0.13995 -0.15827 D79 2.00832 0.00007 0.00000 -0.15524 -0.15488 1.85345 D80 2.07320 -0.00025 0.00000 -0.14955 -0.14959 1.92361 D81 -2.05028 0.00037 0.00000 -0.15045 -0.15091 -2.20119 D82 -0.02364 -0.00010 0.00000 -0.16576 -0.16583 -0.18948 D83 -0.02453 -0.00005 0.00000 0.06460 0.06509 0.04056 D84 3.11522 0.00004 0.00000 0.11277 0.11331 -3.05465 D85 0.03841 -0.00033 0.00000 -0.08402 -0.08433 -0.04593 D86 -3.09943 0.00012 0.00000 -0.07903 -0.07949 3.10426 Item Value Threshold Converged? Maximum Force 0.009890 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.291362 0.001800 NO RMS Displacement 0.075626 0.001200 NO Predicted change in Energy=-1.572586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591240 0.877436 0.069755 2 6 0 -0.556373 -0.520027 0.081867 3 1 0 -1.211764 1.418877 -0.657286 4 1 0 -1.139977 -1.089769 -0.656694 5 6 0 0.340743 1.559575 0.877982 6 1 0 0.508936 2.645251 0.799438 7 6 0 1.997912 0.946578 -0.366707 8 1 0 1.593546 1.601585 -1.142856 9 6 0 2.025330 -0.465594 -0.411625 10 1 0 1.660985 -1.075458 -1.241405 11 6 0 0.395174 -1.155290 0.853801 12 1 0 0.551835 -2.240203 0.738296 13 6 0 0.717231 0.952317 2.185621 14 1 0 1.662822 1.420061 2.571501 15 1 0 -0.101450 1.220774 2.911970 16 6 0 0.853914 -0.562233 2.139371 17 1 0 1.921037 -0.853958 2.343378 18 1 0 0.254983 -1.023161 2.973530 19 6 0 3.192315 -0.897891 0.403393 20 6 0 3.137330 1.380816 0.483415 21 8 0 3.856370 0.242993 0.899039 22 8 0 3.642842 -1.975217 0.759460 23 8 0 3.564078 2.457553 0.868464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397950 0.000000 3 H 1.098544 2.176060 0.000000 4 H 2.167656 1.100305 2.509673 0.000000 5 C 1.409658 2.400700 2.187950 3.400997 0.000000 6 H 2.206354 3.415960 2.566486 4.334698 1.101432 7 C 2.626592 2.979349 3.257226 3.751952 2.161302 8 H 2.601559 3.259346 2.852881 3.866767 2.378039 9 C 2.980250 2.629008 3.753713 3.235555 2.932955 10 H 3.256601 2.641255 3.849102 2.861377 3.630185 11 C 2.391593 1.380175 3.389982 2.154664 2.715518 12 H 3.387217 2.148961 4.294975 2.476232 3.808200 13 C 2.488894 2.866295 3.467106 3.962082 1.490109 14 H 3.410860 3.858373 4.322998 4.957436 2.152989 15 H 2.904473 3.353629 3.743212 4.376358 2.108893 16 C 2.905930 2.494798 4.001640 3.474461 2.521213 17 H 3.805078 3.370979 4.897368 4.292534 3.235715 18 H 3.572152 3.045186 4.614946 3.889585 3.327041 19 C 4.192659 3.781378 5.088062 4.464230 3.794185 20 C 3.785068 4.173474 4.496362 5.069417 2.829936 21 O 4.568530 4.552172 5.430547 5.400004 3.754127 22 O 5.151773 4.495566 6.090504 5.066050 4.838663 23 O 4.516788 5.144204 5.120101 6.085863 3.346095 6 7 8 9 10 6 H 0.000000 7 C 2.542132 0.000000 8 H 2.457260 1.093139 0.000000 9 C 3.666535 1.413152 2.234807 0.000000 10 H 4.397265 2.228732 2.679705 1.092345 0.000000 11 C 3.802632 2.911401 3.608753 2.175865 2.449192 12 H 4.886026 3.669843 4.402639 2.577352 2.550698 13 C 2.197935 2.855618 3.502605 3.235318 4.092316 14 H 2.443921 2.994919 3.719435 3.547696 4.556959 15 H 2.620019 3.902849 4.411309 4.291073 5.062547 16 C 3.493191 3.140966 4.000272 2.808760 3.513462 17 H 4.077039 3.254597 4.276771 2.784195 3.601023 18 H 4.271817 4.251453 5.062181 3.860606 4.443563 19 C 4.462201 2.328459 3.345793 1.487612 2.254299 20 C 2.933790 1.486454 2.253168 2.333853 3.344830 21 O 4.121417 2.356059 3.336986 2.360645 3.337594 22 O 5.583161 3.537080 4.540036 2.503347 2.956482 23 O 3.061681 2.502313 2.942972 3.542762 4.533815 11 12 13 14 15 11 C 0.000000 12 H 1.102234 0.000000 13 C 2.513856 3.509173 0.000000 14 H 3.345124 4.241753 1.123312 0.000000 15 H 3.182511 4.138841 1.126894 1.807841 0.000000 16 C 1.488237 2.206774 1.521408 2.184160 2.165350 17 H 2.153578 2.524416 2.176388 2.299973 2.952670 18 H 2.128464 2.562339 2.176462 2.848328 2.272901 19 C 2.844840 2.980955 3.567303 3.523201 4.650870 20 C 3.753457 4.456627 2.989648 2.556524 4.051319 21 O 3.733245 4.136672 3.465924 2.999045 4.546679 22 O 3.350899 3.102416 4.377623 4.328034 5.372837 23 O 4.805705 5.582066 3.479250 2.755268 4.375116 16 17 18 19 20 16 C 0.000000 17 H 1.124932 0.000000 18 H 1.125608 1.789261 0.000000 19 C 2.931622 2.319832 3.905024 0.000000 20 C 3.425145 3.151673 4.504187 2.280775 0.000000 21 O 3.346872 2.652345 4.344727 1.410054 1.408688 22 O 3.417425 2.594346 4.157656 1.220814 3.405099 23 O 4.251976 3.980083 5.243738 3.407859 1.220548 21 22 23 21 O 0.000000 22 O 2.232830 0.000000 23 O 2.233975 4.434809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.319718 -0.632256 -0.696146 2 6 0 2.282057 0.764012 -0.638854 3 1 0 2.930323 -1.148586 -1.449382 4 1 0 2.853200 1.358566 -1.367532 5 6 0 1.401530 -1.342285 0.103807 6 1 0 1.234485 -2.425337 -0.006854 7 6 0 -0.275589 -0.694202 -1.095562 8 1 0 0.118382 -1.323036 -1.898249 9 6 0 -0.306696 0.718608 -1.094905 10 1 0 0.043748 1.355602 -1.910162 11 6 0 1.340947 1.371816 0.167229 12 1 0 1.180241 2.459450 0.088829 13 6 0 1.043578 -0.778070 1.435707 14 1 0 0.104936 -1.260366 1.820634 15 1 0 1.873728 -1.067435 2.140696 16 6 0 0.902980 0.736822 1.439949 17 1 0 -0.161553 1.019093 1.669220 18 1 0 1.513481 1.172451 2.279300 19 6 0 -1.462134 1.121612 -0.249008 20 6 0 -1.401083 -1.158338 -0.242692 21 8 0 -2.116177 -0.036248 0.219864 22 8 0 -1.909518 2.185838 0.148051 23 8 0 -1.819657 -2.247930 0.114129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209688 0.8806730 0.6752597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5487168239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 -0.028629 -0.002731 -0.025358 Ang= -4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.486829606534E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 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 0.009459887 0.008162165 0.009315217 2 6 -0.009174500 0.009737520 -0.010766578 3 1 0.000458120 -0.000000577 0.000172303 4 1 -0.001838905 0.000149648 0.000470326 5 6 -0.008880564 -0.010303663 -0.006955163 6 1 -0.002571636 -0.000356845 -0.002059238 7 6 -0.002949484 -0.001044661 -0.000070948 8 1 0.002098006 0.000047381 -0.000914078 9 6 0.001340407 0.004310024 -0.001491729 10 1 -0.000248785 -0.001109406 0.001067461 11 6 0.009763769 -0.007968359 0.007832204 12 1 0.001851411 -0.000801365 0.000712739 13 6 -0.000887224 0.000144089 0.000275995 14 1 0.000396217 -0.000846590 -0.000388623 15 1 0.000829669 0.000499480 0.000820074 16 6 0.001498721 0.000262026 0.001837202 17 1 -0.000363463 -0.000393021 0.000748411 18 1 -0.001405021 0.000841980 -0.000607858 19 6 -0.001768564 -0.001045715 0.002133490 20 6 0.001100671 -0.000000252 -0.001655952 21 8 -0.000219606 -0.000361699 0.001779058 22 8 0.001624910 0.000099142 -0.002388330 23 8 -0.000114037 -0.000021301 0.000134017 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766578 RMS 0.003971678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014538137 RMS 0.001851062 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07705 -0.00110 0.00441 0.00744 0.00773 Eigenvalues --- 0.01130 0.01190 0.01496 0.01862 0.02350 Eigenvalues --- 0.02455 0.02715 0.02964 0.03148 0.03290 Eigenvalues --- 0.03559 0.03645 0.03718 0.03888 0.03990 Eigenvalues --- 0.04122 0.04189 0.04306 0.04400 0.06158 Eigenvalues --- 0.06626 0.06725 0.07014 0.07236 0.08254 Eigenvalues --- 0.08407 0.10048 0.10167 0.10718 0.11102 Eigenvalues --- 0.13255 0.14911 0.16894 0.16944 0.23986 Eigenvalues --- 0.27942 0.29671 0.29893 0.31078 0.32234 Eigenvalues --- 0.32265 0.32328 0.33069 0.33425 0.34317 Eigenvalues --- 0.35724 0.36480 0.36816 0.36900 0.37395 Eigenvalues --- 0.39389 0.41238 0.43702 0.48927 0.58824 Eigenvalues --- 0.71106 1.18810 1.19613 Eigenvectors required to have negative eigenvalues: R7 R13 D13 D10 D65 1 -0.59444 -0.57456 0.12811 -0.12638 -0.12028 D16 D41 R10 D28 D7 1 0.12013 0.11800 0.11628 0.11435 -0.11410 RFO step: Lambda0=3.327816360D-06 Lambda=-3.23977502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09355958 RMS(Int)= 0.00355924 Iteration 2 RMS(Cart)= 0.00461180 RMS(Int)= 0.00092980 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00092977 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64174 -0.00154 0.00000 0.00183 0.00228 2.64403 R2 2.07595 -0.00037 0.00000 0.00207 0.00207 2.07801 R3 2.66387 -0.01399 0.00000 -0.05765 -0.05759 2.60627 R4 2.07928 0.00058 0.00000 -0.00222 -0.00222 2.07706 R5 2.60815 0.01454 0.00000 0.04971 0.05008 2.65823 R6 2.08140 -0.00060 0.00000 0.00205 0.00205 2.08345 R7 4.08427 0.00128 0.00000 -0.01474 -0.01503 4.06924 R8 2.81590 0.00179 0.00000 -0.00471 -0.00437 2.81152 R9 2.06573 -0.00010 0.00000 0.00167 0.00167 2.06740 R10 2.67047 -0.00172 0.00000 -0.01402 -0.01499 2.65548 R11 2.80899 0.00055 0.00000 0.00929 0.00915 2.81814 R12 2.06423 -0.00011 0.00000 -0.00036 -0.00036 2.06387 R13 4.11179 0.00025 0.00000 0.02979 0.02954 4.14133 R14 2.81118 0.00013 0.00000 -0.00409 -0.00405 2.80713 R15 2.08292 0.00098 0.00000 0.00023 0.00023 2.08315 R16 2.81236 0.00020 0.00000 0.01005 0.00999 2.82235 R17 2.12275 -0.00015 0.00000 -0.00201 -0.00201 2.12074 R18 2.12952 0.00004 0.00000 0.00032 0.00032 2.12985 R19 2.87504 -0.00073 0.00000 -0.00008 0.00029 2.87533 R20 2.12581 -0.00011 0.00000 -0.00073 -0.00073 2.12509 R21 2.12709 -0.00005 0.00000 -0.00032 -0.00032 2.12677 R22 2.66462 -0.00001 0.00000 0.00078 0.00100 2.66562 R23 2.30700 -0.00018 0.00000 -0.00078 -0.00078 2.30622 R24 2.66204 0.00062 0.00000 0.00208 0.00218 2.66422 R25 2.30650 -0.00002 0.00000 -0.00011 -0.00011 2.30639 A1 2.10892 -0.00130 0.00000 -0.01461 -0.01461 2.09431 A2 2.05136 0.00301 0.00000 0.01174 0.01146 2.06282 A3 2.11111 -0.00168 0.00000 0.00307 0.00324 2.11435 A4 2.09275 0.00080 0.00000 0.01594 0.01551 2.10826 A5 2.07391 -0.00306 0.00000 -0.02124 -0.02167 2.05224 A6 2.09760 0.00234 0.00000 0.01448 0.01416 2.11176 A7 2.13774 -0.00306 0.00000 -0.05805 -0.05787 2.07987 A8 1.61030 0.00119 0.00000 0.04137 0.04070 1.65100 A9 2.06347 0.00225 0.00000 0.01100 0.01062 2.07408 A10 1.69251 -0.00015 0.00000 -0.00993 -0.00797 1.68454 A11 2.01052 0.00052 0.00000 0.03299 0.03281 2.04333 A12 1.76814 -0.00049 0.00000 -0.00094 -0.00227 1.76587 A13 1.52610 0.00007 0.00000 0.03481 0.03701 1.56312 A14 1.89295 -0.00010 0.00000 -0.00707 -0.01070 1.88225 A15 1.74723 0.00090 0.00000 0.04039 0.04188 1.78911 A16 2.19369 0.00044 0.00000 -0.00060 -0.00114 2.19255 A17 2.11131 -0.00019 0.00000 -0.02472 -0.02662 2.08469 A18 1.87050 -0.00063 0.00000 -0.00894 -0.00893 1.86157 A19 2.18413 -0.00029 0.00000 0.01736 0.01788 2.20200 A20 1.85848 0.00005 0.00000 0.00094 -0.00300 1.85549 A21 1.86315 0.00105 0.00000 0.01305 0.01262 1.87577 A22 1.58572 0.00045 0.00000 0.00036 0.00136 1.58707 A23 2.11249 -0.00076 0.00000 -0.00722 -0.00833 2.10417 A24 1.74872 -0.00069 0.00000 -0.05072 -0.04826 1.70045 A25 1.61617 -0.00154 0.00000 -0.02883 -0.02918 1.58699 A26 2.08567 0.00230 0.00000 0.03746 0.03735 2.12302 A27 2.10858 -0.00190 0.00000 -0.00624 -0.00626 2.10232 A28 1.71587 0.00004 0.00000 0.00062 0.00234 1.71821 A29 1.71644 0.00136 0.00000 0.01041 0.00890 1.72533 A30 2.02522 -0.00032 0.00000 -0.02374 -0.02361 2.00161 A31 1.92245 0.00060 0.00000 0.02410 0.02451 1.94696 A32 1.85979 -0.00066 0.00000 0.00096 0.00105 1.86084 A33 1.98418 0.00097 0.00000 -0.01932 -0.02016 1.96402 A34 1.86600 0.00002 0.00000 -0.00769 -0.00787 1.85814 A35 1.92766 -0.00127 0.00000 -0.00671 -0.00673 1.92093 A36 1.89865 0.00030 0.00000 0.00930 0.00998 1.90864 A37 1.97716 -0.00147 0.00000 0.00450 0.00364 1.98079 A38 1.92380 0.00009 0.00000 -0.00682 -0.00669 1.91710 A39 1.88910 0.00084 0.00000 -0.00393 -0.00353 1.88557 A40 1.91545 0.00081 0.00000 0.00389 0.00386 1.91931 A41 1.91486 -0.00018 0.00000 -0.00978 -0.00921 1.90565 A42 1.83813 0.00000 0.00000 0.01251 0.01240 1.85053 A43 1.90381 -0.00026 0.00000 -0.00395 -0.00477 1.89905 A44 2.35426 0.00022 0.00000 0.00055 0.00007 2.35432 A45 2.02382 0.00008 0.00000 0.00643 0.00596 2.02978 A46 1.90080 0.00044 0.00000 0.00269 0.00218 1.90298 A47 2.35483 -0.00022 0.00000 -0.00146 -0.00135 2.35348 A48 2.02751 -0.00021 0.00000 -0.00100 -0.00092 2.02660 A49 1.88540 -0.00057 0.00000 -0.00187 -0.00210 1.88330 D1 0.02165 -0.00064 0.00000 -0.06784 -0.06790 -0.04626 D2 2.95589 0.00005 0.00000 -0.01653 -0.01731 2.93858 D3 -2.95703 -0.00067 0.00000 -0.06957 -0.06892 -3.02595 D4 -0.02278 0.00002 0.00000 -0.01826 -0.01833 -0.04111 D5 2.94705 0.00019 0.00000 0.00840 0.00685 2.95390 D6 1.20623 0.00004 0.00000 0.00193 0.00071 1.20694 D7 -0.61098 -0.00046 0.00000 -0.02223 -0.02237 -0.63335 D8 -0.03141 0.00013 0.00000 0.00841 0.00757 -0.02384 D9 -1.77223 -0.00002 0.00000 0.00194 0.00142 -1.77081 D10 2.69375 -0.00052 0.00000 -0.02222 -0.02166 2.67209 D11 -1.19023 -0.00031 0.00000 0.00450 0.00627 -1.18396 D12 -2.95418 0.00018 0.00000 0.01478 0.01587 -2.93831 D13 0.57808 0.00002 0.00000 -0.00209 -0.00202 0.57607 D14 1.74343 0.00019 0.00000 0.05612 0.05712 1.80055 D15 -0.02053 0.00068 0.00000 0.06640 0.06673 0.04620 D16 -2.77145 0.00053 0.00000 0.04953 0.04884 -2.72261 D17 1.20191 -0.00179 0.00000 0.12312 0.12279 1.32470 D18 -1.01328 -0.00227 0.00000 0.11178 0.11183 -0.90146 D19 -2.96919 -0.00192 0.00000 0.10650 0.10723 -2.86197 D20 -0.94684 0.00113 0.00000 0.17622 0.17564 -0.77120 D21 3.12115 0.00065 0.00000 0.16488 0.16468 -2.99736 D22 1.16524 0.00099 0.00000 0.15959 0.16008 1.32532 D23 -2.99768 0.00075 0.00000 0.14474 0.14413 -2.85355 D24 1.07031 0.00027 0.00000 0.13340 0.13316 1.20348 D25 -0.88559 0.00062 0.00000 0.12811 0.12856 -0.75703 D26 2.84932 0.00098 0.00000 0.06413 0.06386 2.91318 D27 -1.41592 0.00096 0.00000 0.06779 0.06772 -1.34820 D28 0.67532 0.00147 0.00000 0.06852 0.06889 0.74422 D29 -0.67893 -0.00050 0.00000 0.01457 0.01407 -0.66486 D30 1.33902 -0.00053 0.00000 0.01823 0.01793 1.35695 D31 -2.85292 -0.00002 0.00000 0.01896 0.01910 -2.83382 D32 1.12487 -0.00077 0.00000 0.01312 0.01410 1.13897 D33 -3.14037 -0.00080 0.00000 0.01677 0.01796 -3.12241 D34 -1.04912 -0.00029 0.00000 0.01751 0.01913 -1.02999 D35 1.77571 -0.00055 0.00000 -0.13154 -0.13218 1.64353 D36 -0.02439 -0.00104 0.00000 -0.14088 -0.14001 -0.16440 D37 -1.88086 -0.00070 0.00000 -0.08978 -0.08986 -1.97072 D38 0.02214 -0.00076 0.00000 -0.17155 -0.17200 -0.14986 D39 -1.77796 -0.00125 0.00000 -0.18090 -0.17982 -1.95779 D40 2.64875 -0.00092 0.00000 -0.12979 -0.12968 2.51908 D41 -2.63532 0.00015 0.00000 -0.09259 -0.09316 -2.72848 D42 1.84776 -0.00034 0.00000 -0.10194 -0.10098 1.74677 D43 -0.00871 0.00000 0.00000 -0.05083 -0.05084 -0.05955 D44 2.00720 -0.00025 0.00000 0.03093 0.02792 2.03512 D45 -1.14529 0.00000 0.00000 0.05944 0.05729 -1.08800 D46 -2.65109 0.00034 0.00000 0.09164 0.09029 -2.56081 D47 0.47960 0.00059 0.00000 0.12014 0.11966 0.59926 D48 0.03393 -0.00031 0.00000 0.02496 0.02538 0.05931 D49 -3.11856 -0.00005 0.00000 0.05346 0.05475 -3.06381 D50 1.05985 -0.00209 0.00000 0.11475 0.11480 1.17465 D51 -3.12339 -0.00004 0.00000 0.14740 0.14757 -2.97582 D52 -1.06355 -0.00003 0.00000 0.12540 0.12576 -0.93779 D53 -1.16039 -0.00196 0.00000 0.09579 0.09587 -1.06452 D54 0.93955 0.00009 0.00000 0.12843 0.12864 1.06819 D55 2.99939 0.00009 0.00000 0.10644 0.10683 3.10622 D56 2.99739 -0.00120 0.00000 0.10965 0.10954 3.10694 D57 -1.18585 0.00085 0.00000 0.14229 0.14231 -1.04354 D58 0.87399 0.00086 0.00000 0.12030 0.12050 0.99449 D59 -0.01921 0.00031 0.00000 0.06093 0.06048 0.04127 D60 3.06349 0.00127 0.00000 0.12996 0.12908 -3.09061 D61 2.63303 0.00030 0.00000 0.10905 0.10885 2.74189 D62 -0.56744 0.00126 0.00000 0.17808 0.17745 -0.38999 D63 -1.95312 0.00021 0.00000 0.07570 0.07882 -1.87430 D64 1.12959 0.00116 0.00000 0.14473 0.14741 1.27700 D65 -0.46368 0.00075 0.00000 0.04892 0.04884 -0.41484 D66 -2.61748 0.00069 0.00000 0.04574 0.04624 -2.57124 D67 1.66387 0.00016 0.00000 0.03665 0.03702 1.70088 D68 1.24844 -0.00067 0.00000 0.01972 0.01834 1.26678 D69 -0.90536 -0.00073 0.00000 0.01653 0.01575 -0.88961 D70 -2.90719 -0.00126 0.00000 0.00744 0.00652 -2.90068 D71 3.05571 0.00003 0.00000 0.01965 0.01929 3.07500 D72 0.90191 -0.00004 0.00000 0.01647 0.01670 0.91860 D73 -1.09993 -0.00057 0.00000 0.00738 0.00747 -1.09246 D74 -0.14547 0.00101 0.00000 -0.06770 -0.06732 -0.21279 D75 2.01292 0.00069 0.00000 -0.07042 -0.07051 1.94240 D76 -2.25855 0.00105 0.00000 -0.05869 -0.05866 -2.31721 D77 -2.31665 0.00048 0.00000 -0.07985 -0.07939 -2.39604 D78 -0.15827 0.00016 0.00000 -0.08257 -0.08258 -0.24085 D79 1.85345 0.00052 0.00000 -0.07084 -0.07073 1.78272 D80 1.92361 0.00100 0.00000 -0.07222 -0.07187 1.85174 D81 -2.20119 0.00068 0.00000 -0.07494 -0.07506 -2.27626 D82 -0.18948 0.00104 0.00000 -0.06321 -0.06321 -0.25268 D83 0.04056 -0.00053 0.00000 -0.04548 -0.04416 -0.00360 D84 -3.05465 -0.00129 0.00000 -0.09972 -0.09822 3.13031 D85 -0.04593 0.00051 0.00000 0.01339 0.01241 -0.03351 D86 3.10426 0.00031 0.00000 -0.00908 -0.01077 3.09349 Item Value Threshold Converged? Maximum Force 0.014538 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.513795 0.001800 NO RMS Displacement 0.093515 0.001200 NO Predicted change in Energy=-2.544634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593406 0.847238 0.057404 2 6 0 -0.553919 -0.550756 0.098641 3 1 0 -1.217387 1.357750 -0.690412 4 1 0 -1.174186 -1.151516 -0.581392 5 6 0 0.305325 1.547624 0.834501 6 1 0 0.412636 2.634589 0.684380 7 6 0 2.024332 0.969671 -0.326491 8 1 0 1.730025 1.683164 -1.101859 9 6 0 2.007759 -0.429737 -0.453072 10 1 0 1.580446 -0.996792 -1.282922 11 6 0 0.437922 -1.151161 0.895196 12 1 0 0.654592 -2.230238 0.833259 13 6 0 0.667681 1.009941 2.173578 14 1 0 1.566300 1.531407 2.597842 15 1 0 -0.193645 1.248027 2.860389 16 6 0 0.897282 -0.494084 2.155297 17 1 0 1.985574 -0.718559 2.328030 18 1 0 0.342954 -0.963320 3.015034 19 6 0 3.170269 -0.959930 0.304609 20 6 0 3.156616 1.303133 0.584936 21 8 0 3.840126 0.117028 0.922023 22 8 0 3.645898 -2.068838 0.487571 23 8 0 3.583384 2.330374 1.087168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399159 0.000000 3 H 1.099638 2.169145 0.000000 4 H 2.177241 1.099131 2.512005 0.000000 5 C 1.379181 2.383903 2.163346 3.388077 0.000000 6 H 2.144725 3.379902 2.485426 4.295901 1.102517 7 C 2.648569 3.023212 3.285086 3.846417 2.153350 8 H 2.727819 3.412916 2.993731 4.091544 2.407827 9 C 2.942331 2.623210 3.694998 3.265303 2.909654 10 H 3.150008 2.581313 3.704431 2.846767 3.547318 11 C 2.399819 1.406674 3.398358 2.186138 2.702722 12 H 3.410324 2.195637 4.324296 2.551334 3.793973 13 C 2.468807 2.869398 3.446287 3.956542 1.487794 14 H 3.403858 3.882877 4.311808 4.981552 2.167877 15 H 2.859575 3.315519 3.697063 4.308726 2.107831 16 C 2.902146 2.517742 3.999896 3.494661 2.502695 17 H 3.776056 3.383394 4.866314 4.316974 3.192091 18 H 3.592000 3.078950 4.642452 3.907865 3.325805 19 C 4.182370 3.752256 5.060952 4.438017 3.844024 20 C 3.814288 4.176297 4.556468 5.112872 2.872615 21 O 4.575695 4.520125 5.451402 5.386352 3.814326 22 O 5.163356 4.482667 6.064709 5.021690 4.935442 23 O 4.550350 5.137643 5.210873 6.127163 3.379676 6 7 8 9 10 6 H 0.000000 7 C 2.528117 0.000000 8 H 2.414823 1.094022 0.000000 9 C 3.637074 1.405218 2.227646 0.000000 10 H 4.291967 2.231315 2.690226 1.092153 0.000000 11 C 3.791699 2.916701 3.700156 2.191499 2.464424 12 H 4.873115 3.668872 4.496215 2.593745 2.618552 13 C 2.218612 2.844726 3.508602 3.281428 4.099696 14 H 2.491845 3.012817 3.706430 3.653635 4.631665 15 H 2.650499 3.892699 4.425975 4.317418 5.035239 16 C 3.490998 3.093879 4.005362 2.835646 3.541296 17 H 4.052075 3.146125 4.194963 2.796147 3.644244 18 H 4.287394 4.210614 5.086909 3.883818 4.472687 19 C 4.546353 2.331269 3.322408 1.485468 2.247031 20 C 3.051571 1.491296 2.241620 2.323827 3.356018 21 O 4.259375 2.362815 3.316836 2.355294 3.347915 22 O 5.710949 3.539027 4.502708 2.500992 2.924042 23 O 3.210674 2.506110 2.940350 3.531734 4.549628 11 12 13 14 15 11 C 0.000000 12 H 1.102357 0.000000 13 C 2.521391 3.506478 0.000000 14 H 3.371708 4.253815 1.122249 0.000000 15 H 3.164959 4.114255 1.127066 1.801844 0.000000 16 C 1.493525 2.195658 1.521559 2.178542 2.173068 17 H 2.152994 2.508192 2.179084 2.304546 2.983263 18 H 2.130262 2.542114 2.169621 2.809677 2.280769 19 C 2.801979 2.867366 3.692748 3.746785 4.766865 20 C 3.675747 4.336646 2.967245 2.575463 4.050305 21 O 3.630981 3.957925 3.525350 3.158975 4.616030 22 O 3.361458 3.015536 4.603398 4.662589 5.601245 23 O 4.695942 5.426000 3.380112 2.643694 4.310654 16 17 18 19 20 16 C 0.000000 17 H 1.124547 0.000000 18 H 1.125437 1.797242 0.000000 19 C 2.967917 2.357117 3.916647 0.000000 20 C 3.286429 2.914954 4.354179 2.280400 0.000000 21 O 3.248809 2.472737 4.216404 1.410584 1.409844 22 O 3.579951 2.822626 4.303449 1.220400 3.408676 23 O 4.041486 3.659061 5.006543 3.407222 1.220488 21 22 23 21 O 0.000000 22 O 2.237071 0.000000 23 O 2.234298 4.440326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.361770 -0.338439 -0.772351 2 6 0 2.200861 1.028723 -0.522106 3 1 0 3.008075 -0.674173 -1.596230 4 1 0 2.747744 1.777095 -1.112823 5 6 0 1.548914 -1.224529 -0.096888 6 1 0 1.533459 -2.282608 -0.406361 7 6 0 -0.244388 -0.639834 -1.135693 8 1 0 0.090712 -1.201319 -2.012805 9 6 0 -0.354052 0.758591 -1.051895 10 1 0 -0.000329 1.478386 -1.793227 11 6 0 1.181651 1.412415 0.368245 12 1 0 0.869553 2.464649 0.471151 13 6 0 1.176443 -0.925616 1.312171 14 1 0 0.338632 -1.583376 1.665536 15 1 0 2.073265 -1.183378 1.944267 16 6 0 0.815336 0.537513 1.521924 17 1 0 -0.283487 0.634340 1.740599 18 1 0 1.348970 0.922976 2.434756 19 6 0 -1.538083 1.063390 -0.208222 20 6 0 -1.318447 -1.205581 -0.269501 21 8 0 -2.094220 -0.149225 0.250063 22 8 0 -2.104166 2.085341 0.144684 23 8 0 -1.639941 -2.330165 0.079133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249420 0.8781855 0.6744326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5490190142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998425 -0.042359 -0.001292 -0.036777 Ang= -6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.481889374976E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 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 -0.011680777 -0.013391499 -0.011309604 2 6 0.009636570 -0.006085435 0.009898864 3 1 -0.000315947 0.000080775 -0.000392949 4 1 0.001236578 0.000049054 0.000003477 5 6 0.009305052 0.013912107 0.007726195 6 1 0.001387307 0.001013244 0.002499195 7 6 0.001748910 0.004256068 -0.000983700 8 1 -0.001830506 0.000115153 0.000990144 9 6 -0.000972648 -0.005901211 -0.000831663 10 1 0.000288807 -0.000135928 -0.000167715 11 6 -0.007711841 0.007213075 -0.005616994 12 1 -0.001554629 0.000601942 -0.002204588 13 6 0.000986264 -0.001497588 0.001234519 14 1 0.000835985 0.000399338 -0.001779327 15 1 0.000578397 -0.000204645 0.000612600 16 6 -0.001808453 -0.000949675 -0.001440692 17 1 -0.000397521 -0.000115511 0.001011447 18 1 -0.000642018 -0.000024370 -0.000530576 19 6 0.000819122 0.000452445 -0.000136172 20 6 -0.000725895 0.000385602 0.001348589 21 8 0.000110106 -0.000119729 0.000688608 22 8 0.000019874 0.000274284 0.000436249 23 8 0.000687265 -0.000327497 -0.001055908 ------------------------------------------------------------------- Cartesian Forces: Max 0.013912107 RMS 0.004272676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017448088 RMS 0.001993733 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07704 0.00068 0.00391 0.00722 0.00776 Eigenvalues --- 0.01125 0.01197 0.01513 0.01865 0.02356 Eigenvalues --- 0.02458 0.02712 0.02967 0.03152 0.03299 Eigenvalues --- 0.03583 0.03661 0.03732 0.03892 0.03980 Eigenvalues --- 0.04151 0.04235 0.04329 0.04412 0.06189 Eigenvalues --- 0.06610 0.06724 0.07015 0.07243 0.08260 Eigenvalues --- 0.08417 0.10173 0.10198 0.10743 0.11103 Eigenvalues --- 0.13260 0.14915 0.16883 0.16949 0.24005 Eigenvalues --- 0.27902 0.29673 0.29892 0.31085 0.32234 Eigenvalues --- 0.32258 0.32327 0.33080 0.33425 0.34299 Eigenvalues --- 0.35731 0.36562 0.36804 0.36888 0.37371 Eigenvalues --- 0.39384 0.41246 0.44722 0.48913 0.58822 Eigenvalues --- 0.71074 1.18810 1.19613 Eigenvectors required to have negative eigenvalues: R7 R13 D13 D10 D16 1 -0.59379 -0.57473 0.12863 -0.12641 0.12029 D65 D41 D28 R10 D7 1 -0.11846 0.11695 0.11600 0.11576 -0.11334 RFO step: Lambda0=8.968682959D-06 Lambda=-2.78755393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04547799 RMS(Int)= 0.00094283 Iteration 2 RMS(Cart)= 0.00118288 RMS(Int)= 0.00020038 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00020038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64403 -0.00060 0.00000 -0.00432 -0.00415 2.63988 R2 2.07801 0.00048 0.00000 -0.00082 -0.00082 2.07720 R3 2.60627 0.01745 0.00000 0.03524 0.03529 2.64156 R4 2.07706 -0.00073 0.00000 0.00094 0.00094 2.07800 R5 2.65823 -0.01268 0.00000 -0.02454 -0.02443 2.63380 R6 2.08345 0.00079 0.00000 -0.00125 -0.00125 2.08221 R7 4.06924 -0.00060 0.00000 0.00259 0.00253 4.07177 R8 2.81152 0.00000 0.00000 0.00575 0.00582 2.81735 R9 2.06740 -0.00013 0.00000 -0.00149 -0.00149 2.06591 R10 2.65548 0.00451 0.00000 0.01217 0.01193 2.66741 R11 2.81814 0.00018 0.00000 -0.00206 -0.00212 2.81602 R12 2.06387 0.00009 0.00000 -0.00045 -0.00045 2.06342 R13 4.14133 0.00024 0.00000 -0.01276 -0.01284 4.12849 R14 2.80713 0.00087 0.00000 0.00130 0.00134 2.80847 R15 2.08315 -0.00077 0.00000 0.00002 0.00002 2.08317 R16 2.82235 -0.00029 0.00000 -0.00791 -0.00794 2.81442 R17 2.12074 0.00018 0.00000 0.00163 0.00163 2.12237 R18 2.12985 -0.00011 0.00000 -0.00114 -0.00114 2.12871 R19 2.87533 0.00037 0.00000 -0.00048 -0.00040 2.87493 R20 2.12509 -0.00021 0.00000 -0.00009 -0.00009 2.12500 R21 2.12677 -0.00008 0.00000 0.00054 0.00054 2.12731 R22 2.66562 0.00042 0.00000 -0.00099 -0.00095 2.66467 R23 2.30622 -0.00018 0.00000 0.00017 0.00017 2.30640 R24 2.66422 0.00026 0.00000 -0.00082 -0.00085 2.66337 R25 2.30639 -0.00047 0.00000 0.00001 0.00001 2.30640 A1 2.09431 0.00161 0.00000 0.00859 0.00870 2.10301 A2 2.06282 -0.00346 0.00000 -0.00368 -0.00392 2.05890 A3 2.11435 0.00181 0.00000 -0.00546 -0.00534 2.10901 A4 2.10826 -0.00148 0.00000 -0.00789 -0.00783 2.10043 A5 2.05224 0.00395 0.00000 0.01243 0.01225 2.06449 A6 2.11176 -0.00246 0.00000 -0.00610 -0.00604 2.10572 A7 2.07987 0.00327 0.00000 0.02469 0.02489 2.10476 A8 1.65100 -0.00150 0.00000 -0.01543 -0.01541 1.63559 A9 2.07408 -0.00269 0.00000 -0.00191 -0.00249 2.07160 A10 1.68454 0.00029 0.00000 0.01371 0.01376 1.69830 A11 2.04333 -0.00024 0.00000 -0.01553 -0.01530 2.02803 A12 1.76587 0.00061 0.00000 -0.01337 -0.01356 1.75231 A13 1.56312 -0.00013 0.00000 -0.01109 -0.01078 1.55234 A14 1.88225 0.00006 0.00000 0.00528 0.00478 1.88703 A15 1.78911 -0.00028 0.00000 -0.01622 -0.01604 1.77308 A16 2.19255 0.00000 0.00000 0.00364 0.00370 2.19625 A17 2.08469 0.00026 0.00000 0.00831 0.00809 2.09278 A18 1.86157 -0.00006 0.00000 0.00052 0.00045 1.86202 A19 2.20200 0.00066 0.00000 -0.00058 -0.00037 2.20164 A20 1.85549 -0.00034 0.00000 0.00412 0.00352 1.85900 A21 1.87577 -0.00117 0.00000 -0.00408 -0.00422 1.87155 A22 1.58707 -0.00059 0.00000 -0.00823 -0.00808 1.57900 A23 2.10417 0.00047 0.00000 0.00396 0.00392 2.10808 A24 1.70045 0.00123 0.00000 0.00746 0.00785 1.70830 A25 1.58699 0.00115 0.00000 0.00692 0.00702 1.59401 A26 2.12302 -0.00243 0.00000 -0.01901 -0.01896 2.10407 A27 2.10232 0.00168 0.00000 -0.00079 -0.00109 2.10123 A28 1.71821 -0.00045 0.00000 -0.01014 -0.01011 1.70810 A29 1.72533 -0.00044 0.00000 0.00942 0.00907 1.73440 A30 2.00161 0.00062 0.00000 0.01712 0.01739 2.01900 A31 1.94696 -0.00092 0.00000 -0.01850 -0.01810 1.92886 A32 1.86084 0.00097 0.00000 0.00632 0.00644 1.86729 A33 1.96402 -0.00082 0.00000 0.01409 0.01323 1.97726 A34 1.85814 0.00015 0.00000 0.00267 0.00256 1.86069 A35 1.92093 0.00143 0.00000 0.00139 0.00167 1.92259 A36 1.90864 -0.00079 0.00000 -0.00635 -0.00614 1.90249 A37 1.98079 0.00176 0.00000 0.00275 0.00178 1.98258 A38 1.91710 -0.00014 0.00000 0.00381 0.00401 1.92111 A39 1.88557 -0.00088 0.00000 -0.00555 -0.00515 1.88042 A40 1.91931 -0.00091 0.00000 -0.00313 -0.00278 1.91653 A41 1.90565 -0.00013 0.00000 0.00083 0.00105 1.90670 A42 1.85053 0.00020 0.00000 0.00113 0.00099 1.85152 A43 1.89905 0.00047 0.00000 0.00284 0.00281 1.90186 A44 2.35432 0.00020 0.00000 -0.00004 -0.00003 2.35429 A45 2.02978 -0.00066 0.00000 -0.00276 -0.00275 2.02703 A46 1.90298 0.00014 0.00000 0.00202 0.00182 1.90480 A47 2.35348 0.00015 0.00000 -0.00083 -0.00077 2.35271 A48 2.02660 -0.00028 0.00000 -0.00098 -0.00092 2.02567 A49 1.88330 0.00062 0.00000 0.00078 0.00064 1.88394 D1 -0.04626 0.00037 0.00000 0.02428 0.02427 -0.02199 D2 2.93858 0.00025 0.00000 0.01268 0.01265 2.95123 D3 -3.02595 0.00046 0.00000 0.02860 0.02859 -2.99736 D4 -0.04111 0.00034 0.00000 0.01701 0.01697 -0.02414 D5 2.95390 -0.00006 0.00000 0.00494 0.00487 2.95878 D6 1.20694 -0.00011 0.00000 -0.00646 -0.00645 1.20049 D7 -0.63335 0.00070 0.00000 0.01872 0.01889 -0.61446 D8 -0.02384 0.00006 0.00000 0.00796 0.00785 -0.01600 D9 -1.77081 0.00001 0.00000 -0.00344 -0.00348 -1.77429 D10 2.67209 0.00082 0.00000 0.02174 0.02186 2.69395 D11 -1.18396 -0.00030 0.00000 -0.00890 -0.00871 -1.19267 D12 -2.93831 -0.00018 0.00000 0.00121 0.00129 -2.93702 D13 0.57607 0.00009 0.00000 0.00616 0.00597 0.58203 D14 1.80055 -0.00033 0.00000 -0.02069 -0.02053 1.78002 D15 0.04620 -0.00020 0.00000 -0.01058 -0.01053 0.03567 D16 -2.72261 0.00006 0.00000 -0.00563 -0.00586 -2.72847 D17 1.32470 0.00208 0.00000 -0.03579 -0.03577 1.28893 D18 -0.90146 0.00212 0.00000 -0.03653 -0.03656 -0.93802 D19 -2.86197 0.00228 0.00000 -0.03196 -0.03178 -2.89375 D20 -0.77120 -0.00103 0.00000 -0.06038 -0.06046 -0.83165 D21 -2.99736 -0.00099 0.00000 -0.06112 -0.06125 -3.05861 D22 1.32532 -0.00083 0.00000 -0.05655 -0.05647 1.26885 D23 -2.85355 -0.00101 0.00000 -0.04486 -0.04506 -2.89860 D24 1.20348 -0.00097 0.00000 -0.04560 -0.04585 1.15763 D25 -0.75703 -0.00081 0.00000 -0.04103 -0.04107 -0.79810 D26 2.91318 -0.00187 0.00000 -0.07232 -0.07233 2.84084 D27 -1.34820 -0.00161 0.00000 -0.07512 -0.07502 -1.42323 D28 0.74422 -0.00243 0.00000 -0.07061 -0.07051 0.67371 D29 -0.66486 -0.00022 0.00000 -0.04874 -0.04889 -0.71375 D30 1.35695 0.00004 0.00000 -0.05154 -0.05158 1.30536 D31 -2.83382 -0.00078 0.00000 -0.04703 -0.04706 -2.88088 D32 1.13897 0.00039 0.00000 -0.04539 -0.04534 1.09363 D33 -3.12241 0.00065 0.00000 -0.04819 -0.04803 3.11274 D34 -1.02999 -0.00017 0.00000 -0.04368 -0.04351 -1.07350 D35 1.64353 0.00043 0.00000 0.04310 0.04310 1.68663 D36 -0.16440 0.00118 0.00000 0.05092 0.05110 -0.11330 D37 -1.97072 0.00039 0.00000 0.04252 0.04257 -1.92815 D38 -0.14986 0.00056 0.00000 0.05174 0.05171 -0.09815 D39 -1.95779 0.00131 0.00000 0.05956 0.05971 -1.89807 D40 2.51908 0.00051 0.00000 0.05116 0.05118 2.57026 D41 -2.72848 0.00012 0.00000 0.02719 0.02714 -2.70134 D42 1.74677 0.00087 0.00000 0.03501 0.03515 1.78192 D43 -0.05955 0.00007 0.00000 0.02661 0.02661 -0.03294 D44 2.03512 -0.00016 0.00000 -0.03441 -0.03482 2.00030 D45 -1.08800 -0.00051 0.00000 -0.04929 -0.04959 -1.13758 D46 -2.56081 -0.00040 0.00000 -0.05478 -0.05491 -2.61571 D47 0.59926 -0.00075 0.00000 -0.06966 -0.06967 0.52959 D48 0.05931 -0.00009 0.00000 -0.03363 -0.03357 0.02573 D49 -3.06381 -0.00044 0.00000 -0.04851 -0.04834 -3.11215 D50 1.17465 0.00184 0.00000 -0.04090 -0.04079 1.13386 D51 -2.97582 -0.00046 0.00000 -0.06009 -0.05992 -3.03574 D52 -0.93779 -0.00004 0.00000 -0.04248 -0.04216 -0.97995 D53 -1.06452 0.00145 0.00000 -0.03813 -0.03816 -1.10268 D54 1.06819 -0.00086 0.00000 -0.05733 -0.05729 1.01090 D55 3.10622 -0.00043 0.00000 -0.03972 -0.03953 3.06669 D56 3.10694 0.00095 0.00000 -0.04154 -0.04155 3.06539 D57 -1.04354 -0.00136 0.00000 -0.06073 -0.06068 -1.10421 D58 0.99449 -0.00093 0.00000 -0.04312 -0.04292 0.95157 D59 0.04127 -0.00002 0.00000 -0.01122 -0.01132 0.02995 D60 -3.09061 -0.00023 0.00000 -0.01709 -0.01726 -3.10787 D61 2.74189 0.00003 0.00000 -0.01306 -0.01303 2.72885 D62 -0.38999 -0.00017 0.00000 -0.01894 -0.01897 -0.40897 D63 -1.87430 0.00016 0.00000 -0.01747 -0.01702 -1.89133 D64 1.27700 -0.00004 0.00000 -0.02335 -0.02296 1.25404 D65 -0.41484 -0.00127 0.00000 -0.05716 -0.05704 -0.47188 D66 -2.57124 -0.00124 0.00000 -0.05795 -0.05776 -2.62900 D67 1.70088 -0.00092 0.00000 -0.05825 -0.05820 1.64268 D68 1.26678 0.00019 0.00000 -0.04342 -0.04346 1.22332 D69 -0.88961 0.00022 0.00000 -0.04421 -0.04418 -0.93379 D70 -2.90068 0.00054 0.00000 -0.04451 -0.04462 -2.94529 D71 3.07500 -0.00037 0.00000 -0.04545 -0.04540 3.02960 D72 0.91860 -0.00035 0.00000 -0.04625 -0.04612 0.87248 D73 -1.09246 -0.00003 0.00000 -0.04655 -0.04656 -1.13902 D74 -0.21279 -0.00016 0.00000 0.07764 0.07790 -0.13489 D75 1.94240 0.00024 0.00000 0.08224 0.08231 2.02472 D76 -2.31721 -0.00011 0.00000 0.08231 0.08254 -2.23467 D77 -2.39604 0.00056 0.00000 0.09043 0.09061 -2.30543 D78 -0.24085 0.00096 0.00000 0.09502 0.09502 -0.14583 D79 1.78272 0.00061 0.00000 0.09510 0.09525 1.87797 D80 1.85174 0.00002 0.00000 0.09011 0.09015 1.94189 D81 -2.27626 0.00042 0.00000 0.09470 0.09457 -2.18169 D82 -0.25268 0.00007 0.00000 0.09478 0.09479 -0.15789 D83 -0.00360 -0.00008 0.00000 -0.01022 -0.01003 -0.01363 D84 3.13031 0.00009 0.00000 -0.00557 -0.00533 3.12498 D85 -0.03351 0.00006 0.00000 0.02662 0.02652 -0.00700 D86 3.09349 0.00034 0.00000 0.03836 0.03817 3.13166 Item Value Threshold Converged? Maximum Force 0.017448 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.179785 0.001800 NO RMS Displacement 0.045425 0.001200 NO Predicted change in Energy=-1.682705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598786 0.849000 0.061110 2 6 0 -0.547824 -0.546747 0.089361 3 1 0 -1.226009 1.369441 -0.676445 4 1 0 -1.151436 -1.139051 -0.613498 5 6 0 0.314106 1.554405 0.850431 6 1 0 0.430549 2.644008 0.735127 7 6 0 2.010701 0.969818 -0.342255 8 1 0 1.678674 1.664322 -1.118517 9 6 0 2.014402 -0.438334 -0.439824 10 1 0 1.608832 -1.027833 -1.264615 11 6 0 0.426531 -1.156263 0.877814 12 1 0 0.628955 -2.235792 0.783728 13 6 0 0.705920 0.986825 2.172190 14 1 0 1.648100 1.471337 2.544917 15 1 0 -0.107353 1.260469 2.902001 16 6 0 0.866342 -0.525923 2.153480 17 1 0 1.935605 -0.798459 2.370056 18 1 0 0.255466 -0.974176 2.986039 19 6 0 3.172884 -0.931330 0.349860 20 6 0 3.145548 1.339880 0.549822 21 8 0 3.825645 0.169391 0.942015 22 8 0 3.654648 -2.029079 0.578884 23 8 0 3.585078 2.389104 0.992029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396962 0.000000 3 H 1.099206 2.172135 0.000000 4 H 2.170913 1.099629 2.510390 0.000000 5 C 1.397854 2.395202 2.176583 3.397883 0.000000 6 H 2.176209 3.399286 2.522150 4.316596 1.101857 7 C 2.643241 3.005380 3.278364 3.810514 2.154687 8 H 2.691300 3.362304 2.952891 4.015404 2.398100 9 C 2.955827 2.618547 3.718104 3.247106 2.920064 10 H 3.186475 2.591497 3.758882 2.838204 3.580180 11 C 2.395696 1.393749 3.394965 2.171241 2.713137 12 H 3.397862 2.172517 4.309374 2.514930 3.803837 13 C 2.485541 2.874351 3.463158 3.966003 1.490877 14 H 3.406626 3.863224 4.318339 4.962571 2.158176 15 H 2.912298 3.372090 3.750806 4.382527 2.114939 16 C 2.900867 2.502177 3.997351 3.479012 2.516082 17 H 3.803747 3.381176 4.896607 4.306672 3.236431 18 H 3.550905 3.036234 4.593593 3.868233 3.310284 19 C 4.180723 3.749591 5.069231 4.435195 3.821265 20 C 3.807865 4.172814 4.540386 5.095340 2.855424 21 O 4.562176 4.512993 5.438634 5.376149 3.775918 22 O 5.161698 4.483047 6.078372 5.031141 4.906559 23 O 4.554476 5.149263 5.193272 6.120471 3.378762 6 7 8 9 10 6 H 0.000000 7 C 2.541759 0.000000 8 H 2.439999 1.093234 0.000000 9 C 3.659225 1.411533 2.234837 0.000000 10 H 4.343931 2.236707 2.697021 1.091914 0.000000 11 C 3.802951 2.918627 3.675445 2.184703 2.450373 12 H 4.884074 3.667833 4.464453 2.578255 2.571971 13 C 2.210709 2.832874 3.497714 3.250511 4.084817 14 H 2.476475 2.952755 3.668640 3.562260 4.556306 15 H 2.626568 3.885335 4.417868 4.307618 5.053940 16 C 3.500015 3.126578 4.020326 2.837418 3.533635 17 H 4.097409 3.238684 4.278019 2.833960 3.656532 18 H 4.264799 4.235269 5.082772 3.888126 4.461226 19 C 4.522375 2.333251 3.335596 1.486179 2.249911 20 C 3.017665 1.490176 2.245069 2.328291 3.355554 21 O 4.206329 2.363060 3.330179 2.357840 3.349152 22 O 5.679522 3.541814 4.519608 2.501729 2.930247 23 O 3.175221 2.504666 2.934977 3.537179 4.546807 11 12 13 14 15 11 C 0.000000 12 H 1.102366 0.000000 13 C 2.519186 3.509845 0.000000 14 H 3.343015 4.228859 1.123112 0.000000 15 H 3.197337 4.153682 1.126463 1.803771 0.000000 16 C 1.489325 2.203685 1.521345 2.180233 2.167848 17 H 2.152235 2.507927 2.176812 2.294604 2.948868 18 H 2.122978 2.565413 2.170434 2.848605 2.265466 19 C 2.805670 2.891616 3.617473 3.593890 4.698655 20 C 3.705585 4.378743 2.951018 2.498006 4.015024 21 O 3.649035 4.003597 3.451697 3.001010 4.527745 22 O 3.357366 3.039657 4.508802 4.488255 5.510958 23 O 4.749641 5.492879 3.413021 2.646817 4.307650 16 17 18 19 20 16 C 0.000000 17 H 1.124501 0.000000 18 H 1.125724 1.798104 0.000000 19 C 2.955932 2.372700 3.932252 0.000000 20 C 3.353762 3.057729 4.431995 2.280160 0.000000 21 O 3.272397 2.558962 4.269890 1.410081 1.409395 22 O 3.537440 2.770891 4.296703 1.220493 3.407333 23 O 4.151852 3.844513 5.135566 3.406988 1.220494 21 22 23 21 O 0.000000 22 O 2.234810 0.000000 23 O 2.233272 4.438003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.350938 -0.463609 -0.742953 2 6 0 2.236004 0.917847 -0.570110 3 1 0 2.987927 -0.875101 -1.538675 4 1 0 2.798584 1.607274 -1.216157 5 6 0 1.486279 -1.289083 -0.018416 6 1 0 1.418259 -2.365456 -0.243984 7 6 0 -0.257127 -0.667296 -1.121408 8 1 0 0.092371 -1.261905 -1.969612 9 6 0 -0.327740 0.741641 -1.073059 10 1 0 0.034936 1.431290 -1.837994 11 6 0 1.249127 1.396003 0.290109 12 1 0 0.995301 2.468551 0.310685 13 6 0 1.092942 -0.879338 1.360028 14 1 0 0.181174 -1.444053 1.693428 15 1 0 1.931250 -1.187055 2.046665 16 6 0 0.862412 0.617938 1.499718 17 1 0 -0.214159 0.815325 1.757665 18 1 0 1.467070 1.007265 2.365782 19 6 0 -1.493105 1.095080 -0.221158 20 6 0 -1.357091 -1.180736 -0.257069 21 8 0 -2.083288 -0.090513 0.262973 22 8 0 -2.020842 2.139247 0.126419 23 8 0 -1.739440 -2.289587 0.080370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212050 0.8808460 0.6754387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5921989832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.016983 0.001064 0.017932 Ang= 2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498410359367E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 0.001569350 0.000545527 0.001045497 2 6 -0.000880699 0.000989503 0.000171918 3 1 -0.000065480 -0.000051568 0.000124073 4 1 0.000086472 -0.000004966 -0.000127050 5 6 -0.001096229 -0.002010954 -0.000658243 6 1 -0.000214436 -0.000057724 0.000251711 7 6 0.000360989 -0.000726167 -0.000225569 8 1 -0.000461393 -0.000175696 0.000017134 9 6 -0.000640043 0.000395353 0.001114725 10 1 0.000555584 0.000025423 -0.000279750 11 6 0.001054104 0.000303685 -0.000908255 12 1 -0.000140000 -0.000015425 -0.000211652 13 6 -0.000366571 0.000452265 -0.000612272 14 1 0.000379101 -0.000068656 -0.000553825 15 1 0.000367417 0.000365565 0.000303751 16 6 0.000070556 -0.000278583 0.000374139 17 1 -0.000184004 -0.000365505 0.000610549 18 1 -0.000424588 0.000102234 -0.000195415 19 6 0.000198423 0.000424010 -0.000499608 20 6 -0.000369769 0.000038082 0.000142035 21 8 -0.000080792 0.000099304 0.000255402 22 8 0.000004775 -0.000061230 0.000182909 23 8 0.000277233 0.000075523 -0.000322203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010954 RMS 0.000540678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928972 RMS 0.000253222 Search for a saddle point. Step number 29 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 15 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07710 -0.00053 0.00390 0.00731 0.00771 Eigenvalues --- 0.01116 0.01194 0.01509 0.01865 0.02355 Eigenvalues --- 0.02458 0.02717 0.02968 0.03149 0.03296 Eigenvalues --- 0.03590 0.03671 0.03746 0.03895 0.03981 Eigenvalues --- 0.04144 0.04245 0.04337 0.04409 0.06225 Eigenvalues --- 0.06633 0.06727 0.07016 0.07244 0.08259 Eigenvalues --- 0.08417 0.10161 0.10188 0.10753 0.11104 Eigenvalues --- 0.13279 0.14934 0.16916 0.16954 0.24016 Eigenvalues --- 0.27993 0.29674 0.29924 0.31086 0.32234 Eigenvalues --- 0.32265 0.32328 0.33082 0.33427 0.34341 Eigenvalues --- 0.35726 0.36607 0.36814 0.36905 0.37398 Eigenvalues --- 0.39405 0.41248 0.45144 0.48945 0.58827 Eigenvalues --- 0.71107 1.18811 1.19614 Eigenvectors required to have negative eigenvalues: R7 R13 D13 D10 D16 1 0.59373 0.57457 -0.12867 0.12639 -0.12111 D65 D41 R10 D28 D7 1 0.12105 -0.11659 -0.11617 -0.11392 0.11383 RFO step: Lambda0=9.154967378D-07 Lambda=-1.88079126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11682260 RMS(Int)= 0.00498406 Iteration 2 RMS(Cart)= 0.00651425 RMS(Int)= 0.00146471 Iteration 3 RMS(Cart)= 0.00001308 RMS(Int)= 0.00146468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63988 -0.00078 0.00000 0.00009 0.00126 2.64113 R2 2.07720 -0.00007 0.00000 0.00132 0.00132 2.07852 R3 2.64156 -0.00193 0.00000 -0.03627 -0.03563 2.60594 R4 2.07800 0.00004 0.00000 -0.00065 -0.00065 2.07734 R5 2.63380 0.00027 0.00000 0.01091 0.01136 2.64517 R6 2.08221 -0.00011 0.00000 0.00224 0.00224 2.08445 R7 4.07177 -0.00020 0.00000 0.05537 0.05513 4.12689 R8 2.81735 -0.00071 0.00000 -0.01009 -0.01039 2.80696 R9 2.06591 0.00002 0.00000 -0.00060 -0.00060 2.06531 R10 2.66741 -0.00090 0.00000 -0.01377 -0.01448 2.65293 R11 2.81602 -0.00013 0.00000 -0.00687 -0.00688 2.80915 R12 2.06342 -0.00001 0.00000 0.00277 0.00277 2.06619 R13 4.12849 -0.00025 0.00000 -0.03310 -0.03334 4.09515 R14 2.80847 -0.00002 0.00000 0.00630 0.00636 2.81483 R15 2.08317 0.00001 0.00000 -0.00035 -0.00035 2.08282 R16 2.81442 0.00019 0.00000 0.00753 0.00753 2.82195 R17 2.12237 0.00010 0.00000 0.00225 0.00225 2.12463 R18 2.12871 0.00002 0.00000 0.00000 0.00000 2.12871 R19 2.87493 0.00014 0.00000 0.00469 0.00434 2.87926 R20 2.12500 0.00003 0.00000 -0.00132 -0.00132 2.12368 R21 2.12731 0.00005 0.00000 0.00070 0.00070 2.12801 R22 2.66467 0.00004 0.00000 -0.00022 -0.00027 2.66440 R23 2.30640 0.00009 0.00000 0.00014 0.00014 2.30653 R24 2.66337 -0.00013 0.00000 0.00086 0.00078 2.66415 R25 2.30640 0.00005 0.00000 0.00019 0.00019 2.30659 A1 2.10301 -0.00023 0.00000 -0.00885 -0.00844 2.09458 A2 2.05890 0.00039 0.00000 0.00562 0.00445 2.06335 A3 2.10901 -0.00016 0.00000 0.00322 0.00382 2.11283 A4 2.10043 0.00011 0.00000 0.00379 0.00429 2.10473 A5 2.06449 -0.00023 0.00000 -0.00923 -0.01057 2.05392 A6 2.10572 0.00011 0.00000 0.00427 0.00494 2.11066 A7 2.10476 -0.00021 0.00000 -0.01354 -0.01353 2.09123 A8 1.63559 0.00011 0.00000 -0.02119 -0.02214 1.61345 A9 2.07160 0.00034 0.00000 0.03177 0.03126 2.10286 A10 1.69830 -0.00002 0.00000 -0.00633 -0.00437 1.69393 A11 2.02803 -0.00017 0.00000 -0.00544 -0.00521 2.02283 A12 1.75231 -0.00001 0.00000 -0.00295 -0.00453 1.74778 A13 1.55234 -0.00002 0.00000 0.01867 0.02116 1.57350 A14 1.88703 0.00005 0.00000 -0.01321 -0.01942 1.86761 A15 1.77308 -0.00008 0.00000 -0.05726 -0.05431 1.71876 A16 2.19625 -0.00015 0.00000 -0.00154 -0.00151 2.19474 A17 2.09278 -0.00002 0.00000 0.01470 0.01391 2.10669 A18 1.86202 0.00018 0.00000 0.01191 0.01190 1.87391 A19 2.20164 -0.00018 0.00000 -0.01150 -0.01176 2.18988 A20 1.85900 -0.00007 0.00000 0.02481 0.01850 1.87750 A21 1.87155 0.00003 0.00000 -0.00666 -0.00686 1.86469 A22 1.57900 0.00010 0.00000 -0.01974 -0.01661 1.56238 A23 2.10808 0.00005 0.00000 -0.01139 -0.01269 2.09539 A24 1.70830 0.00020 0.00000 0.06357 0.06565 1.77396 A25 1.59401 0.00006 0.00000 0.04614 0.04498 1.63898 A26 2.10407 0.00010 0.00000 -0.00058 -0.00075 2.10331 A27 2.10123 -0.00015 0.00000 -0.01531 -0.01638 2.08485 A28 1.70810 0.00002 0.00000 0.00232 0.00437 1.71246 A29 1.73440 0.00008 0.00000 -0.00029 -0.00139 1.73302 A30 2.01900 -0.00001 0.00000 -0.00206 -0.00204 2.01696 A31 1.92886 -0.00003 0.00000 -0.00016 0.00090 1.92976 A32 1.86729 -0.00013 0.00000 0.00039 0.00173 1.86902 A33 1.97726 0.00002 0.00000 0.00321 -0.00075 1.97651 A34 1.86069 0.00001 0.00000 -0.00576 -0.00636 1.85433 A35 1.92259 0.00001 0.00000 -0.00402 -0.00339 1.91920 A36 1.90249 0.00010 0.00000 0.00607 0.00779 1.91028 A37 1.98258 -0.00043 0.00000 -0.00187 -0.00561 1.97697 A38 1.92111 0.00005 0.00000 0.00051 0.00195 1.92306 A39 1.88042 0.00020 0.00000 -0.00466 -0.00382 1.87660 A40 1.91653 0.00026 0.00000 0.00766 0.00793 1.92447 A41 1.90670 0.00008 0.00000 -0.00174 0.00020 1.90690 A42 1.85152 -0.00014 0.00000 -0.00007 -0.00064 1.85088 A43 1.90186 -0.00001 0.00000 0.00160 0.00156 1.90341 A44 2.35429 0.00010 0.00000 0.00013 0.00015 2.35444 A45 2.02703 -0.00009 0.00000 -0.00171 -0.00171 2.02532 A46 1.90480 -0.00001 0.00000 -0.00432 -0.00448 1.90032 A47 2.35271 0.00001 0.00000 0.00270 0.00275 2.35546 A48 2.02567 0.00000 0.00000 0.00165 0.00172 2.02739 A49 1.88394 -0.00019 0.00000 -0.00132 -0.00154 1.88239 D1 -0.02199 0.00008 0.00000 0.03523 0.03517 0.01319 D2 2.95123 -0.00001 0.00000 0.02789 0.02697 2.97820 D3 -2.99736 0.00008 0.00000 0.03501 0.03588 -2.96148 D4 -0.02414 0.00000 0.00000 0.02766 0.02768 0.00354 D5 2.95878 -0.00003 0.00000 -0.02305 -0.02385 2.93492 D6 1.20049 -0.00004 0.00000 -0.00018 -0.00329 1.19720 D7 -0.61446 -0.00017 0.00000 0.00907 0.00919 -0.60528 D8 -0.01600 -0.00001 0.00000 -0.02207 -0.02191 -0.03791 D9 -1.77429 -0.00002 0.00000 0.00079 -0.00135 -1.77564 D10 2.69395 -0.00015 0.00000 0.01004 0.01112 2.70507 D11 -1.19267 0.00003 0.00000 -0.00123 0.00148 -1.19119 D12 -2.93702 -0.00004 0.00000 -0.03170 -0.03094 -2.96795 D13 0.58203 0.00013 0.00000 0.02407 0.02398 0.60601 D14 1.78002 -0.00005 0.00000 -0.00865 -0.00683 1.77319 D15 0.03567 -0.00013 0.00000 -0.03912 -0.03924 -0.00357 D16 -2.72847 0.00005 0.00000 0.01665 0.01568 -2.71279 D17 1.28893 -0.00036 0.00000 -0.15605 -0.15564 1.13329 D18 -0.93802 -0.00021 0.00000 -0.15883 -0.15780 -1.09582 D19 -2.89375 -0.00039 0.00000 -0.14239 -0.14240 -3.03615 D20 -0.83165 -0.00017 0.00000 -0.13724 -0.13730 -0.96896 D21 -3.05861 -0.00001 0.00000 -0.14001 -0.13946 3.08511 D22 1.26885 -0.00020 0.00000 -0.12358 -0.12406 1.14478 D23 -2.89860 0.00002 0.00000 -0.12907 -0.12958 -3.02819 D24 1.15763 0.00017 0.00000 -0.13184 -0.13174 1.02588 D25 -0.79810 -0.00001 0.00000 -0.11541 -0.11634 -0.91445 D26 2.84084 -0.00002 0.00000 -0.11252 -0.11387 2.72698 D27 -1.42323 -0.00009 0.00000 -0.11922 -0.11997 -1.54320 D28 0.67371 -0.00003 0.00000 -0.10947 -0.10954 0.56417 D29 -0.71375 -0.00017 0.00000 -0.08430 -0.08456 -0.79831 D30 1.30536 -0.00024 0.00000 -0.09100 -0.09067 1.21470 D31 -2.88088 -0.00018 0.00000 -0.08125 -0.08024 -2.96112 D32 1.09363 -0.00024 0.00000 -0.09491 -0.09364 0.99999 D33 3.11274 -0.00031 0.00000 -0.10162 -0.09974 3.01300 D34 -1.07350 -0.00026 0.00000 -0.09187 -0.08931 -1.16282 D35 1.68663 0.00014 0.00000 0.16537 0.16345 1.85007 D36 -0.11330 0.00016 0.00000 0.17668 0.17607 0.06277 D37 -1.92815 -0.00005 0.00000 0.09860 0.09759 -1.83056 D38 -0.09815 0.00020 0.00000 0.15204 0.15186 0.05371 D39 -1.89807 0.00022 0.00000 0.16334 0.16448 -1.73359 D40 2.57026 0.00001 0.00000 0.08526 0.08600 2.65626 D41 -2.70134 0.00015 0.00000 0.10004 0.09914 -2.60221 D42 1.78192 0.00017 0.00000 0.11135 0.11176 1.89367 D43 -0.03294 -0.00004 0.00000 0.03327 0.03328 0.00034 D44 2.00030 0.00005 0.00000 -0.06658 -0.07104 1.92926 D45 -1.13758 -0.00012 0.00000 -0.07798 -0.08157 -1.21916 D46 -2.61571 -0.00002 0.00000 -0.07487 -0.07559 -2.69130 D47 0.52959 -0.00019 0.00000 -0.08627 -0.08612 0.44347 D48 0.02573 -0.00004 0.00000 -0.03252 -0.03173 -0.00600 D49 -3.11215 -0.00020 0.00000 -0.04392 -0.04226 3.12877 D50 1.13386 -0.00044 0.00000 -0.15552 -0.15701 0.97685 D51 -3.03574 -0.00033 0.00000 -0.14776 -0.14852 3.09893 D52 -0.97995 -0.00031 0.00000 -0.14938 -0.14986 -1.12981 D53 -1.10268 -0.00026 0.00000 -0.14166 -0.14235 -1.24503 D54 1.01090 -0.00015 0.00000 -0.13391 -0.13386 0.87704 D55 3.06669 -0.00013 0.00000 -0.13553 -0.13519 2.93149 D56 3.06539 -0.00035 0.00000 -0.13276 -0.13282 2.93256 D57 -1.10421 -0.00024 0.00000 -0.12501 -0.12434 -1.22855 D58 0.95157 -0.00022 0.00000 -0.12663 -0.12567 0.82590 D59 0.02995 0.00010 0.00000 -0.02377 -0.02453 0.00542 D60 -3.10787 0.00000 0.00000 -0.03180 -0.03338 -3.14125 D61 2.72885 -0.00016 0.00000 -0.08636 -0.08592 2.64294 D62 -0.40897 -0.00026 0.00000 -0.09440 -0.09477 -0.50374 D63 -1.89133 0.00009 0.00000 -0.07301 -0.06862 -1.95995 D64 1.25404 -0.00001 0.00000 -0.08105 -0.07748 1.17656 D65 -0.47188 -0.00019 0.00000 -0.12214 -0.12237 -0.59425 D66 -2.62900 -0.00025 0.00000 -0.13122 -0.13017 -2.75917 D67 1.64268 -0.00023 0.00000 -0.12881 -0.12832 1.51436 D68 1.22332 -0.00011 0.00000 -0.07137 -0.07422 1.14911 D69 -0.93379 -0.00016 0.00000 -0.08045 -0.08202 -1.01581 D70 -2.94529 -0.00014 0.00000 -0.07804 -0.08017 -3.02547 D71 3.02960 -0.00005 0.00000 -0.06946 -0.07054 2.95906 D72 0.87248 -0.00010 0.00000 -0.07854 -0.07835 0.79414 D73 -1.13902 -0.00008 0.00000 -0.07613 -0.07649 -1.21551 D74 -0.13489 0.00036 0.00000 0.16015 0.15971 0.02482 D75 2.02472 0.00030 0.00000 0.16532 0.16426 2.18897 D76 -2.23467 0.00033 0.00000 0.16856 0.16810 -2.06657 D77 -2.30543 0.00036 0.00000 0.16110 0.16168 -2.14375 D78 -0.14583 0.00031 0.00000 0.16627 0.16623 0.02040 D79 1.87797 0.00034 0.00000 0.16951 0.17007 2.04805 D80 1.94189 0.00028 0.00000 0.16681 0.16677 2.10866 D81 -2.18169 0.00023 0.00000 0.17199 0.17132 -2.01037 D82 -0.15789 0.00025 0.00000 0.17523 0.17517 0.01727 D83 -0.01363 -0.00012 0.00000 0.00304 0.00446 -0.00917 D84 3.12498 -0.00004 0.00000 0.00938 0.01145 3.13643 D85 -0.00700 0.00010 0.00000 0.01793 0.01636 0.00936 D86 3.13166 0.00023 0.00000 0.02694 0.02467 -3.12685 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.464443 0.001800 NO RMS Displacement 0.116636 0.001200 NO Predicted change in Energy=-1.882487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590517 0.893972 0.106442 2 6 0 -0.574500 -0.502575 0.053872 3 1 0 -1.221801 1.463548 -0.591309 4 1 0 -1.179550 -1.041428 -0.689077 5 6 0 0.340569 1.527291 0.902452 6 1 0 0.484025 2.617651 0.817350 7 6 0 1.992261 0.937084 -0.398628 8 1 0 1.579979 1.549272 -1.204678 9 6 0 2.048251 -0.465553 -0.380449 10 1 0 1.728764 -1.123871 -1.192866 11 6 0 0.387630 -1.171137 0.819812 12 1 0 0.551738 -2.253465 0.691582 13 6 0 0.781988 0.912624 2.180610 14 1 0 1.797674 1.295858 2.473143 15 1 0 0.070343 1.263996 2.979996 16 6 0 0.791542 -0.610538 2.143655 17 1 0 1.803685 -1.000662 2.437420 18 1 0 0.070404 -1.005246 2.913237 19 6 0 3.213319 -0.839907 0.468796 20 6 0 3.117144 1.436907 0.434801 21 8 0 3.829067 0.334048 0.949019 22 8 0 3.718728 -1.893185 0.822272 23 8 0 3.535837 2.540329 0.746257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397628 0.000000 3 H 1.099905 2.168155 0.000000 4 H 2.173841 1.099282 2.507238 0.000000 5 C 1.379002 2.382813 2.162495 3.382609 0.000000 6 H 2.151999 3.382186 2.495219 4.292512 1.103044 7 C 2.632052 2.977521 3.262588 3.749567 2.183859 8 H 2.619066 3.230449 2.869414 3.820022 2.444712 9 C 3.008068 2.658726 3.802516 3.293263 2.921205 10 H 3.337508 2.691726 3.970194 2.952777 3.653232 11 C 2.393814 1.399762 3.394568 2.179363 2.700104 12 H 3.399044 2.177315 4.313633 2.524404 3.792516 13 C 2.487226 2.892381 3.464423 3.987613 1.485381 14 H 3.386184 3.835940 4.305370 4.932180 2.154945 15 H 2.971694 3.478333 3.803114 4.509912 2.111525 16 C 2.885113 2.498984 3.979373 3.477821 2.512823 17 H 3.841263 3.403698 4.939544 4.321613 3.299604 18 H 3.452817 2.973979 4.477341 3.813183 3.244995 19 C 4.196047 3.825379 5.108817 4.547371 3.747583 20 C 3.761562 4.187473 4.458705 5.085944 2.817132 21 O 4.533892 4.570845 5.399967 5.446240 3.687223 22 O 5.181723 4.577776 6.137971 5.196421 4.808123 23 O 4.488503 5.160769 5.058029 6.092950 3.355649 6 7 8 9 10 6 H 0.000000 7 C 2.564699 0.000000 8 H 2.535971 1.092916 0.000000 9 C 3.658917 1.403872 2.226691 0.000000 10 H 4.425984 2.224361 2.677306 1.093378 0.000000 11 C 3.790015 2.916168 3.594563 2.167057 2.419039 12 H 4.873210 3.666506 4.371943 2.566209 2.492492 13 C 2.203265 2.849180 3.535857 3.172037 4.052658 14 H 2.492882 2.900629 3.692963 3.362788 4.393114 15 H 2.584676 3.900736 4.457788 4.265683 5.085769 16 C 3.503549 3.209371 4.061742 2.823373 3.503465 17 H 4.178315 3.439999 4.451639 2.878635 3.633149 18 H 4.205854 4.293557 5.075589 3.879628 4.429934 19 C 4.418737 2.324028 3.343125 1.489543 2.246254 20 C 2.910982 1.486536 2.250199 2.329489 3.336837 21 O 4.052343 2.356621 3.342690 2.361811 3.335337 22 O 5.550763 3.532947 4.531367 2.505027 2.934720 23 O 3.053619 2.502755 2.934915 3.538037 4.522397 11 12 13 14 15 11 C 0.000000 12 H 1.102183 0.000000 13 C 2.519792 3.506329 0.000000 14 H 3.287520 4.162212 1.124304 0.000000 15 H 3.270618 4.223874 1.126463 1.800441 0.000000 16 C 1.493310 2.205726 1.523641 2.180644 2.175655 17 H 2.156602 2.486934 2.184143 2.296805 2.903022 18 H 2.123813 2.593354 2.172860 2.910708 2.270224 19 C 2.866609 3.021885 3.451527 3.253144 4.539915 20 C 3.794782 4.501787 2.962376 2.432228 3.973778 21 O 3.758426 4.183584 3.337102 2.715619 4.372376 22 O 3.408456 3.190094 4.282766 4.072569 5.285289 23 O 4.867402 5.646972 3.505778 2.748101 4.316048 16 17 18 19 20 16 C 0.000000 17 H 1.123801 0.000000 18 H 1.126096 1.797411 0.000000 19 C 2.953433 2.426601 3.985040 0.000000 20 C 3.538451 3.417220 4.624865 2.279097 0.000000 21 O 3.397934 2.845867 4.447404 1.409940 1.409805 22 O 3.458273 2.659453 4.297771 1.220565 3.406104 23 O 4.405887 4.289406 5.410743 3.406904 1.220594 21 22 23 21 O 0.000000 22 O 2.233564 0.000000 23 O 2.234899 4.437936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.284949 -0.781138 -0.622721 2 6 0 2.335571 0.613161 -0.704787 3 1 0 2.877303 -1.394951 -1.317086 4 1 0 2.954548 1.106576 -1.467565 5 6 0 1.336602 -1.351955 0.199745 6 1 0 1.139396 -2.435578 0.139929 7 6 0 -0.304289 -0.709103 -1.090006 8 1 0 0.065639 -1.357058 -1.888614 9 6 0 -0.292217 0.694675 -1.100907 10 1 0 0.046272 1.319833 -1.931617 11 6 0 1.418612 1.343300 0.060337 12 1 0 1.305011 2.429454 -0.088568 13 6 0 0.944882 -0.690391 1.470667 14 1 0 -0.083548 -1.017724 1.785698 15 1 0 1.650823 -1.059395 2.267161 16 6 0 1.008310 0.830353 1.401424 17 1 0 0.020770 1.275154 1.701168 18 1 0 1.759295 1.205315 2.152101 19 6 0 -1.424789 1.142590 -0.243357 20 6 0 -1.439170 -1.136424 -0.230221 21 8 0 -2.089110 0.010070 0.270459 22 8 0 -1.873321 2.226232 0.094756 23 8 0 -1.905853 -2.211557 0.110579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221896 0.8760648 0.6727536 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2905646587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998254 0.046361 -0.000395 0.036610 Ang= 6.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498741559543E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9989 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 -0.010171276 -0.007197825 -0.009171431 2 6 0.006106941 -0.005741841 0.003447252 3 1 -0.000019113 0.000265285 -0.000459737 4 1 0.000083515 -0.000006877 0.000485089 5 6 0.007367739 0.012217785 0.006258141 6 1 0.000808042 0.000669795 0.000831043 7 6 -0.000367014 0.004587558 -0.001438182 8 1 -0.000144711 0.000547457 0.000769193 9 6 0.001610830 -0.003910054 -0.002965842 10 1 -0.000934135 -0.000733686 0.000874892 11 6 -0.005728456 0.002374465 0.000432436 12 1 0.000336246 0.000469325 -0.000732761 13 6 0.001519922 -0.002794748 0.002314046 14 1 -0.000095830 0.000009297 -0.000379032 15 1 0.000173169 -0.000599240 0.000245383 16 6 -0.000457323 0.000057614 -0.001822779 17 1 0.000154555 0.000410335 -0.000279307 18 1 -0.000272797 0.000188908 -0.000459627 19 6 -0.000402726 -0.001012388 0.002178581 20 6 0.000737407 0.000473642 0.000435717 21 8 -0.000133731 -0.000266671 0.000037068 22 8 0.000027547 0.000348408 -0.000615250 23 8 -0.000198801 -0.000356546 0.000015105 ------------------------------------------------------------------- Cartesian Forces: Max 0.012217785 RMS 0.003155271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014095127 RMS 0.001480908 Search for a saddle point. Step number 30 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 7 8 9 10 11 12 13 14 15 16 20 21 22 23 24 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07679 0.00175 0.00419 0.00536 0.00916 Eigenvalues --- 0.01091 0.01131 0.01507 0.01865 0.02376 Eigenvalues --- 0.02532 0.02729 0.02969 0.03148 0.03307 Eigenvalues --- 0.03598 0.03689 0.03817 0.03894 0.04002 Eigenvalues --- 0.04151 0.04272 0.04343 0.04436 0.06271 Eigenvalues --- 0.06657 0.06758 0.07031 0.07256 0.08281 Eigenvalues --- 0.08474 0.10147 0.10230 0.10881 0.11158 Eigenvalues --- 0.13326 0.14966 0.16955 0.16976 0.24029 Eigenvalues --- 0.28210 0.29675 0.30160 0.31110 0.32235 Eigenvalues --- 0.32270 0.32330 0.33097 0.33433 0.34447 Eigenvalues --- 0.35738 0.36753 0.36875 0.36961 0.37468 Eigenvalues --- 0.39477 0.41248 0.47665 0.49454 0.58867 Eigenvalues --- 0.71363 1.18811 1.19623 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D41 1 -0.59337 -0.57139 -0.12945 0.12787 0.12069 D28 D65 D16 D7 R10 1 0.11867 -0.11860 0.11807 -0.11715 0.11386 RFO step: Lambda0=1.644352912D-06 Lambda=-1.09483914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02239526 RMS(Int)= 0.00020760 Iteration 2 RMS(Cart)= 0.00027021 RMS(Int)= 0.00007952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64113 0.00220 0.00000 -0.00175 -0.00175 2.63939 R2 2.07852 0.00044 0.00000 -0.00089 -0.00089 2.07763 R3 2.60594 0.01410 0.00000 0.03337 0.03343 2.63937 R4 2.07734 -0.00037 0.00000 0.00038 0.00038 2.07772 R5 2.64517 -0.00555 0.00000 -0.00944 -0.00950 2.63567 R6 2.08445 0.00070 0.00000 -0.00143 -0.00143 2.08302 R7 4.12689 0.00023 0.00000 -0.03176 -0.03175 4.09515 R8 2.80696 0.00258 0.00000 0.00996 0.00994 2.81690 R9 2.06531 -0.00021 0.00000 -0.00085 -0.00085 2.06446 R10 2.65293 0.00505 0.00000 0.01399 0.01401 2.66694 R11 2.80915 0.00053 0.00000 0.00339 0.00341 2.81256 R12 2.06619 0.00006 0.00000 -0.00160 -0.00160 2.06459 R13 4.09515 0.00055 0.00000 0.00887 0.00884 4.10398 R14 2.81483 0.00052 0.00000 -0.00264 -0.00263 2.81220 R15 2.08282 -0.00033 0.00000 -0.00025 -0.00025 2.08258 R16 2.82195 -0.00116 0.00000 -0.00767 -0.00764 2.81431 R17 2.12463 -0.00018 0.00000 -0.00048 -0.00048 2.12415 R18 2.12871 -0.00012 0.00000 -0.00090 -0.00090 2.12781 R19 2.87926 -0.00017 0.00000 -0.00327 -0.00325 2.87602 R20 2.12368 -0.00008 0.00000 0.00049 0.00049 2.12417 R21 2.12801 -0.00021 0.00000 0.00014 0.00014 2.12815 R22 2.66440 0.00025 0.00000 -0.00039 -0.00043 2.66397 R23 2.30653 -0.00047 0.00000 -0.00011 -0.00011 2.30642 R24 2.66415 0.00056 0.00000 -0.00073 -0.00076 2.66338 R25 2.30659 -0.00039 0.00000 -0.00015 -0.00015 2.30644 A1 2.09458 0.00152 0.00000 0.00775 0.00772 2.10229 A2 2.06335 -0.00278 0.00000 -0.00185 -0.00180 2.06155 A3 2.11283 0.00126 0.00000 -0.00543 -0.00545 2.10738 A4 2.10473 -0.00101 0.00000 -0.00371 -0.00369 2.10104 A5 2.05392 0.00244 0.00000 0.00809 0.00800 2.06193 A6 2.11066 -0.00135 0.00000 -0.00320 -0.00317 2.10749 A7 2.09123 0.00207 0.00000 0.01223 0.01214 2.10337 A8 1.61345 -0.00079 0.00000 0.00386 0.00376 1.61720 A9 2.10286 -0.00229 0.00000 -0.01448 -0.01445 2.08841 A10 1.69393 0.00033 0.00000 0.00854 0.00860 1.70253 A11 2.02283 0.00049 0.00000 -0.00047 -0.00044 2.02239 A12 1.74778 -0.00017 0.00000 -0.00490 -0.00497 1.74281 A13 1.57350 0.00013 0.00000 -0.00482 -0.00477 1.56874 A14 1.86761 -0.00018 0.00000 0.00688 0.00661 1.87422 A15 1.71876 -0.00020 0.00000 0.01220 0.01239 1.73115 A16 2.19474 0.00048 0.00000 0.00406 0.00406 2.19880 A17 2.10669 0.00018 0.00000 -0.00384 -0.00389 2.10281 A18 1.87391 -0.00054 0.00000 -0.00661 -0.00662 1.86730 A19 2.18988 0.00096 0.00000 0.00903 0.00889 2.19877 A20 1.87750 0.00019 0.00000 -0.00077 -0.00106 1.87644 A21 1.86469 -0.00062 0.00000 0.00201 0.00197 1.86666 A22 1.56238 -0.00067 0.00000 -0.00609 -0.00585 1.55654 A23 2.09539 0.00004 0.00000 0.00564 0.00529 2.10068 A24 1.77396 -0.00015 0.00000 -0.02502 -0.02499 1.74896 A25 1.63898 0.00064 0.00000 -0.01647 -0.01655 1.62244 A26 2.10331 -0.00125 0.00000 0.00237 0.00216 2.10548 A27 2.08485 0.00123 0.00000 0.00267 0.00265 2.08749 A28 1.71246 -0.00022 0.00000 -0.01117 -0.01106 1.70141 A29 1.73302 -0.00083 0.00000 0.00508 0.00502 1.73803 A30 2.01696 0.00017 0.00000 0.00452 0.00446 2.02142 A31 1.92976 -0.00040 0.00000 -0.00600 -0.00599 1.92377 A32 1.86902 0.00082 0.00000 0.00471 0.00473 1.87374 A33 1.97651 -0.00031 0.00000 0.00533 0.00530 1.98180 A34 1.85433 0.00003 0.00000 0.00032 0.00032 1.85465 A35 1.91920 0.00048 0.00000 -0.00031 -0.00033 1.91888 A36 1.91028 -0.00059 0.00000 -0.00426 -0.00423 1.90605 A37 1.97697 0.00226 0.00000 0.00494 0.00496 1.98192 A38 1.92306 -0.00043 0.00000 0.00008 0.00009 1.92315 A39 1.87660 -0.00104 0.00000 -0.00353 -0.00354 1.87306 A40 1.92447 -0.00113 0.00000 -0.00382 -0.00388 1.92059 A41 1.90690 -0.00038 0.00000 -0.00243 -0.00238 1.90452 A42 1.85088 0.00062 0.00000 0.00475 0.00475 1.85563 A43 1.90341 0.00015 0.00000 0.00010 0.00012 1.90353 A44 2.35444 -0.00022 0.00000 -0.00045 -0.00046 2.35398 A45 2.02532 0.00007 0.00000 0.00036 0.00035 2.02568 A46 1.90032 0.00000 0.00000 0.00279 0.00281 1.90313 A47 2.35546 0.00002 0.00000 -0.00203 -0.00206 2.35340 A48 2.02739 -0.00002 0.00000 -0.00072 -0.00074 2.02665 A49 1.88239 0.00101 0.00000 0.00179 0.00175 1.88415 D1 0.01319 -0.00004 0.00000 0.00044 0.00043 0.01361 D2 2.97820 0.00037 0.00000 0.00758 0.00752 2.98572 D3 -2.96148 -0.00011 0.00000 -0.00214 -0.00213 -2.96360 D4 0.00354 0.00030 0.00000 0.00500 0.00497 0.00851 D5 2.93492 0.00022 0.00000 0.01168 0.01167 2.94659 D6 1.19720 0.00000 0.00000 -0.00222 -0.00239 1.19481 D7 -0.60528 0.00111 0.00000 0.00380 0.00376 -0.60152 D8 -0.03791 0.00012 0.00000 0.00775 0.00779 -0.03012 D9 -1.77564 -0.00009 0.00000 -0.00615 -0.00627 -1.78191 D10 2.70507 0.00102 0.00000 -0.00013 -0.00012 2.70495 D11 -1.19119 -0.00020 0.00000 -0.00449 -0.00437 -1.19556 D12 -2.96795 -0.00009 0.00000 0.01835 0.01840 -2.94956 D13 0.60601 -0.00053 0.00000 -0.00785 -0.00786 0.59815 D14 1.77319 0.00025 0.00000 0.00263 0.00270 1.77589 D15 -0.00357 0.00036 0.00000 0.02547 0.02547 0.02190 D16 -2.71279 -0.00009 0.00000 -0.00072 -0.00079 -2.71358 D17 1.13329 0.00191 0.00000 0.04360 0.04357 1.17686 D18 -1.09582 0.00139 0.00000 0.03947 0.03948 -1.05634 D19 -3.03615 0.00210 0.00000 0.03999 0.03991 -2.99624 D20 -0.96896 -0.00010 0.00000 0.02949 0.02946 -0.93949 D21 3.08511 -0.00062 0.00000 0.02536 0.02538 3.11050 D22 1.14478 0.00009 0.00000 0.02589 0.02581 1.17060 D23 -3.02819 -0.00067 0.00000 0.02884 0.02880 -2.99938 D24 1.02588 -0.00119 0.00000 0.02470 0.02472 1.05061 D25 -0.91445 -0.00048 0.00000 0.02523 0.02515 -0.88929 D26 2.72698 -0.00119 0.00000 -0.00305 -0.00307 2.72391 D27 -1.54320 -0.00090 0.00000 -0.00314 -0.00316 -1.54637 D28 0.56417 -0.00127 0.00000 -0.00197 -0.00194 0.56223 D29 -0.79831 0.00005 0.00000 -0.00768 -0.00767 -0.80597 D30 1.21470 0.00034 0.00000 -0.00777 -0.00776 1.20694 D31 -2.96112 -0.00003 0.00000 -0.00660 -0.00653 -2.96765 D32 0.99999 0.00049 0.00000 -0.00063 -0.00059 0.99940 D33 3.01300 0.00078 0.00000 -0.00072 -0.00068 3.01232 D34 -1.16282 0.00041 0.00000 0.00044 0.00054 -1.16227 D35 1.85007 0.00017 0.00000 -0.04186 -0.04202 1.80805 D36 0.06277 0.00044 0.00000 -0.03756 -0.03770 0.02507 D37 -1.83056 0.00079 0.00000 -0.00978 -0.00987 -1.84043 D38 0.05371 -0.00009 0.00000 -0.04299 -0.04305 0.01067 D39 -1.73359 0.00018 0.00000 -0.03869 -0.03873 -1.77232 D40 2.65626 0.00054 0.00000 -0.01092 -0.01089 2.64537 D41 -2.60221 -0.00034 0.00000 -0.02804 -0.02812 -2.63032 D42 1.89367 -0.00007 0.00000 -0.02373 -0.02380 1.86988 D43 0.00034 0.00029 0.00000 0.00404 0.00403 0.00438 D44 1.92926 -0.00056 0.00000 0.01130 0.01109 1.94035 D45 -1.21916 -0.00019 0.00000 0.01839 0.01823 -1.20093 D46 -2.69130 -0.00048 0.00000 0.01227 0.01218 -2.67912 D47 0.44347 -0.00012 0.00000 0.01935 0.01932 0.46279 D48 -0.00600 -0.00014 0.00000 0.00091 0.00096 -0.00504 D49 3.12877 0.00023 0.00000 0.00800 0.00810 3.13687 D50 0.97685 0.00179 0.00000 0.03757 0.03741 1.01426 D51 3.09893 0.00060 0.00000 0.03467 0.03464 3.13357 D52 -1.12981 0.00052 0.00000 0.03773 0.03763 -1.09218 D53 -1.24503 0.00098 0.00000 0.03043 0.03039 -1.21464 D54 0.87704 -0.00021 0.00000 0.02753 0.02763 0.90467 D55 2.93149 -0.00029 0.00000 0.03060 0.03062 2.96211 D56 2.93256 0.00111 0.00000 0.02888 0.02878 2.96135 D57 -1.22855 -0.00008 0.00000 0.02598 0.02602 -1.20253 D58 0.82590 -0.00016 0.00000 0.02904 0.02901 0.85491 D59 0.00542 -0.00035 0.00000 -0.00775 -0.00778 -0.00236 D60 -3.14125 -0.00005 0.00000 -0.00492 -0.00498 3.13696 D61 2.64294 0.00059 0.00000 0.02358 0.02361 2.66654 D62 -0.50374 0.00089 0.00000 0.02642 0.02641 -0.47733 D63 -1.95995 -0.00028 0.00000 0.00275 0.00291 -1.95704 D64 1.17656 0.00002 0.00000 0.00558 0.00571 1.18228 D65 -0.59425 -0.00044 0.00000 0.00828 0.00827 -0.58599 D66 -2.75917 -0.00029 0.00000 0.00960 0.00964 -2.74953 D67 1.51436 -0.00023 0.00000 0.00588 0.00592 1.52029 D68 1.14911 0.00014 0.00000 -0.00737 -0.00753 1.14158 D69 -1.01581 0.00029 0.00000 -0.00605 -0.00615 -1.02197 D70 -3.02547 0.00036 0.00000 -0.00977 -0.00987 -3.03534 D71 2.95906 -0.00051 0.00000 -0.01617 -0.01624 2.94281 D72 0.79414 -0.00036 0.00000 -0.01485 -0.01487 0.77927 D73 -1.21551 -0.00029 0.00000 -0.01857 -0.01858 -1.23410 D74 0.02482 -0.00051 0.00000 -0.00795 -0.00795 0.01687 D75 2.18897 -0.00028 0.00000 -0.00714 -0.00717 2.18180 D76 -2.06657 -0.00040 0.00000 -0.00499 -0.00502 -2.07159 D77 -2.14375 -0.00012 0.00000 -0.00375 -0.00372 -2.14747 D78 0.02040 0.00011 0.00000 -0.00293 -0.00294 0.01747 D79 2.04805 -0.00001 0.00000 -0.00079 -0.00079 2.04726 D80 2.10866 -0.00008 0.00000 -0.00149 -0.00147 2.10719 D81 -2.01037 0.00015 0.00000 -0.00067 -0.00069 -2.01106 D82 0.01727 0.00003 0.00000 0.00147 0.00146 0.01873 D83 -0.00917 0.00025 0.00000 0.00830 0.00836 -0.00081 D84 3.13643 0.00002 0.00000 0.00607 0.00615 -3.14060 D85 0.00936 -0.00007 0.00000 -0.00575 -0.00582 0.00355 D86 -3.12685 -0.00036 0.00000 -0.01133 -0.01145 -3.13830 Item Value Threshold Converged? Maximum Force 0.014095 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.102461 0.001800 NO RMS Displacement 0.022392 0.001200 NO Predicted change in Energy=-5.668546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596164 0.875977 0.091351 2 6 0 -0.562021 -0.519930 0.058857 3 1 0 -1.233725 1.434227 -0.609101 4 1 0 -1.163080 -1.073889 -0.676481 5 6 0 0.339427 1.538920 0.888804 6 1 0 0.471792 2.630138 0.806610 7 6 0 1.990828 0.954961 -0.387132 8 1 0 1.595913 1.588769 -1.184508 9 6 0 2.038643 -0.455486 -0.395896 10 1 0 1.695753 -1.104328 -1.205251 11 6 0 0.397542 -1.172631 0.832486 12 1 0 0.583205 -2.251367 0.704507 13 6 0 0.780298 0.925110 2.173669 14 1 0 1.793204 1.316585 2.463938 15 1 0 0.067337 1.271370 2.973442 16 6 0 0.800379 -0.596416 2.145352 17 1 0 1.817711 -0.973776 2.438868 18 1 0 0.081939 -0.989274 2.918505 19 6 0 3.195725 -0.855669 0.450038 20 6 0 3.122101 1.423167 0.459134 21 8 0 3.824195 0.303465 0.948768 22 8 0 3.688526 -1.920120 0.787274 23 8 0 3.547050 2.515212 0.800477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396703 0.000000 3 H 1.099435 2.171654 0.000000 4 H 2.170931 1.099484 2.510015 0.000000 5 C 1.396694 2.395889 2.174738 3.396235 0.000000 6 H 2.174673 3.398651 2.518576 4.311865 1.102285 7 C 2.632055 2.981819 3.267523 3.761262 2.167059 8 H 2.634595 3.263319 2.891682 3.867801 2.424843 9 C 2.992059 2.640910 3.784820 3.272947 2.918123 10 H 3.294794 2.652740 3.921925 2.907482 3.634755 11 C 2.394479 1.394734 3.396309 2.173079 2.712758 12 H 3.398110 2.174001 4.313977 2.518550 3.802587 13 C 2.496620 2.891780 3.472650 3.986988 1.490641 14 H 3.395936 3.834617 4.315055 4.931147 2.154982 15 H 2.983793 3.478456 3.814957 4.509557 2.119277 16 C 2.887421 2.493080 3.980967 3.470720 2.520129 17 H 3.841773 3.396109 4.939620 4.312834 3.301766 18 H 3.454242 2.968595 4.477536 3.805412 3.252345 19 C 4.183979 3.792941 5.097590 4.507311 3.753000 20 C 3.776265 4.184328 4.484915 5.087994 2.818030 21 O 4.538999 4.550694 5.411851 5.423233 3.697777 22 O 5.163433 4.534123 6.118011 5.137778 4.815779 23 O 4.511782 5.162030 5.100122 6.103145 3.354072 6 7 8 9 10 6 H 0.000000 7 C 2.557089 0.000000 8 H 2.512498 1.092465 0.000000 9 C 3.663621 1.411285 2.235375 0.000000 10 H 4.414963 2.235411 2.695027 1.092532 0.000000 11 C 3.803582 2.924496 3.623491 2.171735 2.417103 12 H 4.883843 3.667917 4.397795 2.560152 2.490108 13 C 2.207068 2.832662 3.518953 3.176814 4.046453 14 H 2.493650 2.880698 3.663900 3.373295 4.396960 15 H 2.589401 3.885021 4.441378 4.268550 5.075151 16 C 3.508682 3.199596 4.061512 2.830389 3.505170 17 H 4.178990 3.425824 4.443500 2.890212 3.648496 18 H 4.208590 4.283823 5.076726 3.885727 4.429786 19 C 4.438221 2.330453 3.347599 1.488150 2.247606 20 C 2.932858 1.488341 2.249052 2.331157 3.345576 21 O 4.083164 2.360151 3.341873 2.360577 3.339453 22 O 5.572486 3.539421 4.536437 2.503429 2.933738 23 O 3.077411 2.503323 2.933496 3.540006 4.533356 11 12 13 14 15 11 C 0.000000 12 H 1.102052 0.000000 13 C 2.519086 3.505323 0.000000 14 H 3.287203 4.158121 1.124049 0.000000 15 H 3.265865 4.221831 1.125987 1.800071 0.000000 16 C 1.489268 2.205008 1.521922 2.178708 2.170647 17 H 2.153343 2.482791 2.179982 2.290629 2.896594 18 H 2.117712 2.597294 2.169643 2.907240 2.261358 19 C 2.841929 2.972876 3.460689 3.277429 4.547381 20 C 3.781637 4.473075 2.944781 2.407606 3.959340 21 O 3.732871 4.134108 3.339482 2.728933 4.376086 22 O 3.375108 3.124035 4.298281 4.108492 5.298863 23 O 4.849805 5.613721 3.474047 2.698108 4.286878 16 17 18 19 20 16 C 0.000000 17 H 1.124062 0.000000 18 H 1.126170 1.800887 0.000000 19 C 2.946012 2.422461 3.975782 0.000000 20 C 3.508909 3.371367 4.594667 2.280043 0.000000 21 O 3.374176 2.806728 4.422162 1.409715 1.409401 22 O 3.455136 2.668948 4.291398 1.220507 3.406770 23 O 4.362926 4.224686 5.364183 3.407209 1.220516 21 22 23 21 O 0.000000 22 O 2.233566 0.000000 23 O 2.233971 4.437607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.296344 -0.742031 -0.645596 2 6 0 2.320689 0.654092 -0.677629 3 1 0 2.901956 -1.326278 -1.353162 4 1 0 2.936309 1.182623 -1.419607 5 6 0 1.342611 -1.365385 0.162226 6 1 0 1.163474 -2.450014 0.081455 7 6 0 -0.296859 -0.711694 -1.095140 8 1 0 0.062072 -1.361158 -1.896917 9 6 0 -0.285296 0.699520 -1.103290 10 1 0 0.075573 1.333764 -1.916391 11 6 0 1.398177 1.346236 0.106713 12 1 0 1.256716 2.431903 -0.019122 13 6 0 0.942367 -0.734223 1.451973 14 1 0 -0.082831 -1.082825 1.753522 15 1 0 1.648989 -1.110636 2.243708 16 6 0 0.986100 0.786813 1.423968 17 1 0 -0.011087 1.206546 1.728856 18 1 0 1.729043 1.148644 2.189065 19 6 0 -1.414972 1.147653 -0.244455 20 6 0 -1.437338 -1.132266 -0.236311 21 8 0 -2.086118 0.015765 0.261203 22 8 0 -1.858687 2.231744 0.098327 23 8 0 -1.904088 -2.205616 0.109700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204704 0.8807346 0.6750660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5352807667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007691 0.001470 -0.000995 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503822550762E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 0.001045644 0.000336856 0.001286258 2 6 0.000215685 0.000522458 -0.000053319 3 1 0.000236728 -0.000018022 -0.000132664 4 1 -0.000147699 -0.000007588 0.000135003 5 6 -0.000707204 -0.001600129 -0.000887558 6 1 -0.000143938 -0.000104939 0.000035160 7 6 -0.000301557 -0.000586402 0.000732740 8 1 0.000180098 -0.000012893 -0.000138206 9 6 -0.000512256 0.000530360 0.000044256 10 1 0.000054739 0.000071798 -0.000130517 11 6 0.000639142 0.000582799 -0.000384384 12 1 -0.000199598 -0.000068813 -0.000144733 13 6 -0.000123178 0.000345115 -0.000569643 14 1 -0.000045418 0.000141077 0.000074174 15 1 -0.000091291 -0.000048368 -0.000027643 16 6 -0.000012409 0.000025556 0.000379598 17 1 -0.000004044 0.000048891 0.000055210 18 1 0.000018634 -0.000068434 0.000051143 19 6 -0.000224968 0.000201863 -0.000016028 20 6 0.000006742 -0.000217620 -0.000427792 21 8 -0.000224748 -0.000028018 0.000438341 22 8 0.000213642 -0.000122854 -0.000213106 23 8 0.000127254 0.000077310 -0.000106290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600129 RMS 0.000401002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827803 RMS 0.000209198 Search for a saddle point. Step number 31 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 7 8 9 10 11 12 13 14 15 16 20 21 22 23 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07678 0.00028 0.00299 0.00581 0.00843 Eigenvalues --- 0.01110 0.01163 0.01499 0.01864 0.02422 Eigenvalues --- 0.02500 0.02717 0.02977 0.03137 0.03322 Eigenvalues --- 0.03591 0.03687 0.03837 0.03882 0.03986 Eigenvalues --- 0.04146 0.04280 0.04340 0.04421 0.06273 Eigenvalues --- 0.06688 0.06861 0.07031 0.07260 0.08253 Eigenvalues --- 0.08464 0.10175 0.10244 0.10878 0.11085 Eigenvalues --- 0.13322 0.14966 0.16955 0.16964 0.24029 Eigenvalues --- 0.28231 0.29675 0.30243 0.31122 0.32235 Eigenvalues --- 0.32272 0.32331 0.33096 0.33437 0.34481 Eigenvalues --- 0.35749 0.36760 0.36887 0.37003 0.37529 Eigenvalues --- 0.39492 0.41250 0.47785 0.49720 0.58873 Eigenvalues --- 0.71517 1.18811 1.19622 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D28 1 -0.60842 -0.55329 -0.13442 0.12558 0.12217 D7 D16 D65 R10 D40 1 -0.12015 0.11596 -0.11579 0.11523 -0.11501 RFO step: Lambda0=1.569000708D-06 Lambda=-1.58872577D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06055153 RMS(Int)= 0.00129918 Iteration 2 RMS(Cart)= 0.00172701 RMS(Int)= 0.00045467 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00045467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 -0.00067 0.00000 0.00146 0.00163 2.64101 R2 2.07763 -0.00006 0.00000 0.00016 0.00016 2.07779 R3 2.63937 -0.00183 0.00000 -0.01406 -0.01402 2.62534 R4 2.07772 -0.00001 0.00000 0.00011 0.00011 2.07783 R5 2.63567 -0.00032 0.00000 -0.00544 -0.00532 2.63035 R6 2.08302 -0.00012 0.00000 -0.00011 -0.00011 2.08290 R7 4.09515 -0.00025 0.00000 -0.00356 -0.00364 4.09151 R8 2.81690 -0.00056 0.00000 -0.00454 -0.00442 2.81248 R9 2.06446 0.00003 0.00000 0.00198 0.00198 2.06644 R10 2.66694 -0.00084 0.00000 -0.00780 -0.00802 2.65892 R11 2.81256 -0.00016 0.00000 0.00235 0.00232 2.81488 R12 2.06459 0.00004 0.00000 -0.00032 -0.00032 2.06427 R13 4.10398 -0.00050 0.00000 0.02640 0.02633 4.13032 R14 2.81220 -0.00012 0.00000 -0.00242 -0.00238 2.80981 R15 2.08258 0.00005 0.00000 0.00073 0.00073 2.08331 R16 2.81431 0.00020 0.00000 0.00250 0.00244 2.81675 R17 2.12415 0.00003 0.00000 -0.00029 -0.00029 2.12386 R18 2.12781 0.00002 0.00000 0.00070 0.00070 2.12851 R19 2.87602 -0.00011 0.00000 0.00072 0.00079 2.87681 R20 2.12417 -0.00001 0.00000 -0.00015 -0.00015 2.12402 R21 2.12815 0.00005 0.00000 0.00005 0.00005 2.12820 R22 2.66397 -0.00007 0.00000 0.00062 0.00063 2.66460 R23 2.30642 0.00013 0.00000 0.00021 0.00021 2.30663 R24 2.66338 -0.00002 0.00000 0.00000 -0.00004 2.66334 R25 2.30644 0.00008 0.00000 0.00006 0.00006 2.30650 A1 2.10229 -0.00012 0.00000 -0.00356 -0.00348 2.09881 A2 2.06155 0.00027 0.00000 0.00137 0.00109 2.06264 A3 2.10738 -0.00016 0.00000 0.00115 0.00128 2.10866 A4 2.10104 0.00004 0.00000 0.00051 0.00053 2.10157 A5 2.06193 -0.00009 0.00000 -0.00054 -0.00076 2.06117 A6 2.10749 0.00005 0.00000 0.00182 0.00191 2.10939 A7 2.10337 -0.00011 0.00000 -0.00272 -0.00272 2.10065 A8 1.61720 -0.00007 0.00000 0.01596 0.01549 1.63269 A9 2.08841 0.00023 0.00000 0.00021 0.00028 2.08869 A10 1.70253 0.00002 0.00000 0.00006 0.00082 1.70335 A11 2.02239 -0.00016 0.00000 -0.00159 -0.00163 2.02076 A12 1.74281 0.00017 0.00000 -0.00601 -0.00651 1.73630 A13 1.56874 0.00005 0.00000 -0.00326 -0.00217 1.56656 A14 1.87422 -0.00002 0.00000 0.00490 0.00279 1.87701 A15 1.73115 0.00013 0.00000 0.03857 0.03928 1.77043 A16 2.19880 -0.00012 0.00000 -0.00460 -0.00475 2.19405 A17 2.10281 -0.00003 0.00000 -0.01205 -0.01260 2.09021 A18 1.86730 0.00008 0.00000 -0.00231 -0.00226 1.86504 A19 2.19877 -0.00012 0.00000 -0.00031 -0.00029 2.19848 A20 1.87644 -0.00002 0.00000 -0.00420 -0.00636 1.87008 A21 1.86666 0.00011 0.00000 0.00461 0.00454 1.87120 A22 1.55654 0.00015 0.00000 0.01637 0.01721 1.57375 A23 2.10068 -0.00002 0.00000 0.00907 0.00888 2.10956 A24 1.74896 -0.00010 0.00000 -0.04258 -0.04158 1.70738 A25 1.62244 -0.00019 0.00000 -0.02547 -0.02579 1.59664 A26 2.10548 -0.00004 0.00000 -0.00299 -0.00316 2.10232 A27 2.08749 -0.00008 0.00000 0.00628 0.00634 2.09383 A28 1.70141 -0.00003 0.00000 -0.00196 -0.00129 1.70011 A29 1.73803 0.00029 0.00000 0.01054 0.00993 1.74796 A30 2.02142 0.00009 0.00000 0.00354 0.00356 2.02498 A31 1.92377 -0.00002 0.00000 0.00135 0.00154 1.92531 A32 1.87374 -0.00006 0.00000 -0.00093 -0.00085 1.87289 A33 1.98180 0.00004 0.00000 -0.00144 -0.00189 1.97992 A34 1.85465 0.00000 0.00000 0.00034 0.00027 1.85493 A35 1.91888 0.00004 0.00000 0.00283 0.00265 1.92153 A36 1.90605 -0.00001 0.00000 -0.00218 -0.00174 1.90431 A37 1.98192 -0.00043 0.00000 -0.00038 -0.00096 1.98096 A38 1.92315 0.00018 0.00000 0.00131 0.00147 1.92462 A39 1.87306 0.00012 0.00000 -0.00193 -0.00173 1.87133 A40 1.92059 0.00013 0.00000 -0.00040 -0.00048 1.92011 A41 1.90452 0.00011 0.00000 0.00042 0.00086 1.90538 A42 1.85563 -0.00009 0.00000 0.00103 0.00094 1.85657 A43 1.90353 0.00000 0.00000 -0.00159 -0.00157 1.90195 A44 2.35398 -0.00003 0.00000 0.00074 0.00074 2.35471 A45 2.02568 0.00003 0.00000 0.00084 0.00082 2.02650 A46 1.90313 0.00003 0.00000 0.00078 0.00069 1.90382 A47 2.35340 -0.00001 0.00000 -0.00028 -0.00024 2.35317 A48 2.02665 -0.00002 0.00000 -0.00051 -0.00048 2.02617 A49 1.88415 -0.00021 0.00000 -0.00141 -0.00150 1.88265 D1 0.01361 -0.00014 0.00000 -0.03570 -0.03569 -0.02207 D2 2.98572 -0.00014 0.00000 -0.02373 -0.02403 2.96169 D3 -2.96360 -0.00008 0.00000 -0.02875 -0.02842 -2.99202 D4 0.00851 -0.00008 0.00000 -0.01677 -0.01677 -0.00826 D5 2.94659 0.00004 0.00000 0.01377 0.01346 2.96005 D6 1.19481 0.00008 0.00000 0.00442 0.00353 1.19834 D7 -0.60152 -0.00011 0.00000 0.00189 0.00182 -0.59969 D8 -0.03012 0.00009 0.00000 0.02121 0.02123 -0.00889 D9 -1.78191 0.00013 0.00000 0.01186 0.01131 -1.77060 D10 2.70495 -0.00006 0.00000 0.00933 0.00960 2.71455 D11 -1.19556 -0.00008 0.00000 -0.00377 -0.00275 -1.19831 D12 -2.94956 0.00007 0.00000 0.01460 0.01485 -2.93470 D13 0.59815 0.00012 0.00000 -0.00549 -0.00548 0.59267 D14 1.77589 -0.00008 0.00000 0.00811 0.00882 1.78472 D15 0.02190 0.00008 0.00000 0.02649 0.02642 0.04832 D16 -2.71358 0.00013 0.00000 0.00640 0.00609 -2.70749 D17 1.17686 -0.00010 0.00000 0.08267 0.08273 1.25959 D18 -1.05634 0.00002 0.00000 0.08773 0.08802 -0.96832 D19 -2.99624 -0.00011 0.00000 0.07343 0.07349 -2.92275 D20 -0.93949 0.00002 0.00000 0.08250 0.08246 -0.85703 D21 3.11050 0.00014 0.00000 0.08756 0.08776 -3.08493 D22 1.17060 0.00001 0.00000 0.07327 0.07322 1.24382 D23 -2.99938 0.00014 0.00000 0.08560 0.08552 -2.91386 D24 1.05061 0.00026 0.00000 0.09066 0.09081 1.14142 D25 -0.88929 0.00013 0.00000 0.07637 0.07628 -0.81302 D26 2.72391 0.00017 0.00000 0.03819 0.03793 2.76184 D27 -1.54637 0.00013 0.00000 0.03878 0.03859 -1.50778 D28 0.56223 0.00010 0.00000 0.03449 0.03464 0.59687 D29 -0.80597 0.00003 0.00000 0.02657 0.02654 -0.77943 D30 1.20694 -0.00001 0.00000 0.02715 0.02719 1.23413 D31 -2.96765 -0.00004 0.00000 0.02286 0.02325 -2.94440 D32 0.99940 0.00010 0.00000 0.02292 0.02350 1.02291 D33 3.01232 0.00005 0.00000 0.02351 0.02416 3.03647 D34 -1.16227 0.00003 0.00000 0.01922 0.02021 -1.14206 D35 1.80805 -0.00004 0.00000 -0.08611 -0.08647 1.72158 D36 0.02507 -0.00016 0.00000 -0.10425 -0.10398 -0.07892 D37 -1.84043 -0.00009 0.00000 -0.05644 -0.05655 -1.89698 D38 0.01067 -0.00002 0.00000 -0.08353 -0.08354 -0.07287 D39 -1.77232 -0.00015 0.00000 -0.10167 -0.10105 -1.87337 D40 2.64537 -0.00008 0.00000 -0.05387 -0.05362 2.59175 D41 -2.63032 0.00013 0.00000 -0.04174 -0.04199 -2.67231 D42 1.86988 0.00000 0.00000 -0.05987 -0.05950 1.81038 D43 0.00438 0.00007 0.00000 -0.01207 -0.01206 -0.00769 D44 1.94035 -0.00012 0.00000 0.03843 0.03706 1.97741 D45 -1.20093 -0.00007 0.00000 0.04705 0.04595 -1.15497 D46 -2.67912 0.00001 0.00000 0.05535 0.05509 -2.62404 D47 0.46279 0.00005 0.00000 0.06396 0.06398 0.52677 D48 -0.00504 -0.00017 0.00000 0.01867 0.01895 0.01391 D49 3.13687 -0.00012 0.00000 0.02729 0.02784 -3.11847 D50 1.01426 -0.00006 0.00000 0.09158 0.09130 1.10556 D51 3.13357 -0.00013 0.00000 0.08353 0.08338 -3.06623 D52 -1.09218 0.00002 0.00000 0.08922 0.08914 -1.00304 D53 -1.21464 0.00002 0.00000 0.08651 0.08639 -1.12825 D54 0.90467 -0.00005 0.00000 0.07846 0.07847 0.98313 D55 2.96211 0.00010 0.00000 0.08415 0.08422 3.04633 D56 2.96135 0.00002 0.00000 0.07782 0.07792 3.03926 D57 -1.20253 -0.00006 0.00000 0.06977 0.06999 -1.13253 D58 0.85491 0.00010 0.00000 0.07546 0.07575 0.93066 D59 -0.00236 0.00005 0.00000 0.00173 0.00145 -0.00091 D60 3.13696 0.00013 0.00000 -0.00208 -0.00262 3.13434 D61 2.66654 -0.00005 0.00000 0.02622 0.02642 2.69297 D62 -0.47733 0.00004 0.00000 0.02241 0.02235 -0.45498 D63 -1.95704 0.00007 0.00000 0.02196 0.02334 -1.93370 D64 1.18228 0.00015 0.00000 0.01814 0.01927 1.20155 D65 -0.58599 0.00006 0.00000 0.04248 0.04236 -0.54363 D66 -2.74953 0.00007 0.00000 0.04227 0.04257 -2.70696 D67 1.52029 0.00001 0.00000 0.04144 0.04165 1.56193 D68 1.14158 -0.00001 0.00000 0.02043 0.01953 1.16111 D69 -1.02197 0.00000 0.00000 0.02022 0.01974 -1.00223 D70 -3.03534 -0.00006 0.00000 0.01939 0.01882 -3.01652 D71 2.94281 0.00013 0.00000 0.02485 0.02446 2.96727 D72 0.77927 0.00014 0.00000 0.02464 0.02467 0.80394 D73 -1.23410 0.00009 0.00000 0.02381 0.02374 -1.21035 D74 0.01687 0.00001 0.00000 -0.05228 -0.05220 -0.03533 D75 2.18180 0.00003 0.00000 -0.05114 -0.05135 2.13045 D76 -2.07159 0.00006 0.00000 -0.04988 -0.04999 -2.12158 D77 -2.14747 -0.00002 0.00000 -0.05517 -0.05489 -2.20236 D78 0.01747 0.00000 0.00000 -0.05404 -0.05404 -0.03657 D79 2.04726 0.00002 0.00000 -0.05277 -0.05268 1.99458 D80 2.10719 -0.00004 0.00000 -0.05593 -0.05572 2.05147 D81 -2.01106 -0.00002 0.00000 -0.05479 -0.05487 -2.06593 D82 0.01873 0.00001 0.00000 -0.05353 -0.05351 -0.03478 D83 -0.00081 -0.00015 0.00000 0.00998 0.01045 0.00965 D84 -3.14060 -0.00021 0.00000 0.01299 0.01366 -3.12694 D85 0.00355 0.00019 0.00000 -0.01754 -0.01801 -0.01446 D86 -3.13830 0.00016 0.00000 -0.02435 -0.02503 3.11986 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.248246 0.001800 NO RMS Displacement 0.060604 0.001200 NO Predicted change in Energy=-9.889949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599513 0.848276 0.076017 2 6 0 -0.545809 -0.548255 0.078015 3 1 0 -1.230697 1.377329 -0.652440 4 1 0 -1.149224 -1.129478 -0.634070 5 6 0 0.310231 1.540956 0.865092 6 1 0 0.416754 2.633365 0.764115 7 6 0 2.005743 0.974014 -0.356224 8 1 0 1.660463 1.651673 -1.141930 9 6 0 2.022761 -0.430863 -0.432378 10 1 0 1.635750 -1.033333 -1.257309 11 6 0 0.423360 -1.165881 0.863313 12 1 0 0.631817 -2.242458 0.749730 13 6 0 0.743236 0.966024 2.167781 14 1 0 1.727160 1.409083 2.482010 15 1 0 -0.009146 1.286664 2.942245 16 6 0 0.832823 -0.553655 2.159184 17 1 0 1.873417 -0.879214 2.432150 18 1 0 0.151522 -0.968776 2.954057 19 6 0 3.174854 -0.901663 0.381176 20 6 0 3.145027 1.373175 0.516425 21 8 0 3.833975 0.216243 0.932612 22 8 0 3.642402 -1.993575 0.662300 23 8 0 3.579671 2.435363 0.931843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397564 0.000000 3 H 1.099518 2.170371 0.000000 4 H 2.172076 1.099543 2.508198 0.000000 5 C 1.389273 2.391045 2.168902 3.392449 0.000000 6 H 2.166292 3.394107 2.509651 4.308850 1.102225 7 C 2.643861 3.002712 3.274897 3.802063 2.165132 8 H 2.690044 3.345981 2.945110 3.985858 2.421471 9 C 2.961585 2.621419 3.728669 3.254263 2.916206 10 H 3.211636 2.603380 3.793900 2.855476 3.590062 11 C 2.392265 1.391921 3.391362 2.171751 2.709201 12 H 3.394510 2.169869 4.305566 2.515101 3.798809 13 C 2.488437 2.884753 3.466877 3.977801 1.488301 14 H 3.393629 3.844054 4.309838 4.942452 2.153951 15 H 2.959050 3.443653 3.797653 4.464028 2.116892 16 C 2.890775 2.496381 3.986483 3.473089 2.516977 17 H 3.827658 3.391776 4.923638 4.312852 3.279702 18 H 3.485519 2.989101 4.519022 3.820003 3.269208 19 C 4.171481 3.749685 5.066660 4.447502 3.795607 20 C 3.806712 4.184061 4.529152 5.101715 2.861081 21 O 4.559500 4.527395 5.432441 5.394231 3.765130 22 O 5.139425 4.468944 6.069484 5.038543 4.861831 23 O 4.551578 5.162420 5.173879 6.125571 3.390230 6 7 8 9 10 6 H 0.000000 7 C 2.556069 0.000000 8 H 2.478616 1.093515 0.000000 9 C 3.660648 1.407042 2.229727 0.000000 10 H 4.360823 2.231208 2.687598 1.092363 0.000000 11 C 3.800547 2.927517 3.672879 2.185669 2.446322 12 H 4.880585 3.668310 4.449804 2.571767 2.549131 13 C 2.203837 2.822160 3.502229 3.217033 4.065125 14 H 2.483384 2.884869 3.632664 3.459254 4.467243 15 H 2.596005 3.877811 4.427337 4.297281 5.071914 16 C 3.503773 3.168089 4.055344 2.854334 3.542203 17 H 4.152399 3.350670 4.384608 2.903247 3.700317 18 H 4.223934 4.262690 5.091245 3.906256 4.465725 19 C 4.500020 2.329966 3.336579 1.486890 2.251846 20 C 3.015443 1.489568 2.243130 2.326856 3.348929 21 O 4.189066 2.361726 3.329916 2.358483 3.345054 22 O 5.641254 3.538733 4.524508 2.502724 2.938302 23 O 3.173544 2.504378 2.932246 3.535579 4.539060 11 12 13 14 15 11 C 0.000000 12 H 1.102440 0.000000 13 C 2.519717 3.509649 0.000000 14 H 3.309156 4.187401 1.123898 0.000000 15 H 3.244071 4.203886 1.126358 1.800434 0.000000 16 C 1.490557 2.208850 1.522341 2.180916 2.169993 17 H 2.155480 2.496106 2.179932 2.293508 2.914664 18 H 2.117536 2.590754 2.170669 2.891310 2.261186 19 C 2.805884 2.898379 3.548658 3.442219 4.635268 20 C 3.738262 4.409474 2.943016 2.423873 3.980062 21 O 3.680674 4.041346 3.411815 2.874400 4.466991 22 O 3.329822 3.022120 4.408045 4.307851 5.412201 23 O 4.789149 5.532180 3.425180 2.624512 4.270929 16 17 18 19 20 16 C 0.000000 17 H 1.123982 0.000000 18 H 1.126197 1.801481 0.000000 19 C 2.961002 2.429143 3.970486 0.000000 20 C 3.428938 3.218734 4.515291 2.279051 0.000000 21 O 3.332287 2.700450 4.364742 1.410048 1.409381 22 O 3.493962 2.739248 4.299839 1.220616 3.406416 23 O 4.240963 4.018537 5.237339 3.406296 1.220545 21 22 23 21 O 0.000000 22 O 2.234516 0.000000 23 O 2.233644 4.437576 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.327038 -0.587377 -0.709420 2 6 0 2.271396 0.805917 -0.615500 3 1 0 2.947848 -1.066279 -1.480256 4 1 0 2.863118 1.433790 -1.297141 5 6 0 1.430347 -1.332226 0.046373 6 1 0 1.323849 -2.415976 -0.124050 7 6 0 -0.284293 -0.690911 -1.109707 8 1 0 0.049988 -1.315056 -1.943058 9 6 0 -0.304452 0.715896 -1.093771 10 1 0 0.069151 1.371811 -1.883363 11 6 0 1.313375 1.368685 0.222911 12 1 0 1.101698 2.449874 0.182962 13 6 0 1.016336 -0.844517 1.390165 14 1 0 0.037918 -1.309487 1.689581 15 1 0 1.780830 -1.213176 2.130652 16 6 0 0.924480 0.672268 1.482088 17 1 0 -0.112314 0.976832 1.791335 18 1 0 1.617170 1.036300 2.292014 19 6 0 -1.444738 1.129869 -0.233995 20 6 0 -1.409646 -1.148869 -0.247923 21 8 0 -2.093839 -0.023199 0.253178 22 8 0 -1.909513 2.199997 0.124774 23 8 0 -1.836437 -2.236928 0.103797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199350 0.8815206 0.6760880 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5890956946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.024069 -0.000941 -0.016132 Ang= -3.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501515581176E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 -0.002716768 -0.001005467 -0.003001390 2 6 -0.001243675 -0.000851163 0.000456130 3 1 -0.000288173 0.000019459 -0.000011675 4 1 0.000476274 0.000064977 -0.000454931 5 6 0.001297140 0.003718145 0.002635819 6 1 0.000362328 0.000273324 -0.000042934 7 6 0.002100046 0.001207233 -0.002887711 8 1 -0.001317879 0.000095896 0.000870492 9 6 0.000783928 -0.001450079 -0.000082879 10 1 0.000192758 -0.000382230 0.000382210 11 6 -0.000286205 -0.000733358 0.000619343 12 1 0.000061108 0.000088800 0.000389384 13 6 0.000539877 -0.000806656 0.001268343 14 1 0.000026580 -0.000075524 0.000014237 15 1 0.000051942 0.000037761 0.000000098 16 6 -0.000095753 -0.000260536 -0.001027533 17 1 -0.000000610 -0.000091901 -0.000142014 18 1 0.000147432 0.000013954 -0.000010117 19 6 0.000248972 -0.000351227 0.000409464 20 6 -0.000399306 0.000469557 0.001155226 21 8 -0.000600442 -0.000133630 0.000533526 22 8 0.000196795 0.000192791 -0.000394119 23 8 0.000463633 -0.000040126 -0.000678969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718145 RMS 0.001017087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004389093 RMS 0.000490048 Search for a saddle point. Step number 32 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 7 8 9 10 11 12 15 16 21 22 23 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07699 0.00186 0.00326 0.00755 0.00844 Eigenvalues --- 0.01111 0.01177 0.01505 0.01862 0.02437 Eigenvalues --- 0.02497 0.02717 0.02974 0.03165 0.03338 Eigenvalues --- 0.03587 0.03690 0.03832 0.03880 0.03982 Eigenvalues --- 0.04155 0.04259 0.04346 0.04408 0.06263 Eigenvalues --- 0.06682 0.06848 0.07029 0.07260 0.08244 Eigenvalues --- 0.08450 0.10198 0.10229 0.10879 0.11086 Eigenvalues --- 0.13324 0.14969 0.16949 0.16964 0.24048 Eigenvalues --- 0.28251 0.29676 0.30227 0.31142 0.32235 Eigenvalues --- 0.32273 0.32331 0.33095 0.33440 0.34477 Eigenvalues --- 0.35763 0.36765 0.36891 0.37026 0.37522 Eigenvalues --- 0.39488 0.41250 0.47814 0.49889 0.58887 Eigenvalues --- 0.71583 1.18811 1.19622 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D28 1 -0.60201 -0.56270 -0.13238 0.12739 0.12001 D7 D65 R10 D41 D16 1 -0.11891 -0.11850 0.11613 0.11571 0.11502 RFO step: Lambda0=9.076667358D-06 Lambda=-4.89431255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03645963 RMS(Int)= 0.00052873 Iteration 2 RMS(Cart)= 0.00069568 RMS(Int)= 0.00017551 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 0.00126 0.00000 -0.00182 -0.00174 2.63927 R2 2.07779 0.00018 0.00000 -0.00007 -0.00007 2.07772 R3 2.62534 0.00439 0.00000 0.01063 0.01062 2.63596 R4 2.07783 0.00000 0.00000 -0.00011 -0.00011 2.07772 R5 2.63035 0.00115 0.00000 0.00504 0.00513 2.63548 R6 2.08290 0.00031 0.00000 -0.00002 -0.00002 2.08288 R7 4.09151 0.00097 0.00000 0.00952 0.00949 4.10100 R8 2.81248 0.00129 0.00000 0.00272 0.00278 2.81526 R9 2.06644 -0.00015 0.00000 -0.00177 -0.00177 2.06468 R10 2.65892 0.00189 0.00000 0.00672 0.00665 2.66557 R11 2.81488 0.00031 0.00000 -0.00223 -0.00225 2.81263 R12 2.06427 -0.00015 0.00000 0.00036 0.00036 2.06463 R13 4.13032 0.00083 0.00000 -0.02995 -0.02997 4.10035 R14 2.80981 0.00025 0.00000 0.00227 0.00230 2.81211 R15 2.08331 -0.00012 0.00000 -0.00026 -0.00026 2.08304 R16 2.81675 -0.00047 0.00000 -0.00125 -0.00129 2.81546 R17 2.12386 0.00000 0.00000 0.00013 0.00013 2.12399 R18 2.12851 -0.00002 0.00000 -0.00035 -0.00035 2.12816 R19 2.87681 0.00043 0.00000 -0.00059 -0.00058 2.87623 R20 2.12402 -0.00001 0.00000 0.00010 0.00010 2.12412 R21 2.12820 -0.00010 0.00000 -0.00008 -0.00008 2.12813 R22 2.66460 0.00007 0.00000 -0.00092 -0.00093 2.66368 R23 2.30663 -0.00019 0.00000 -0.00016 -0.00016 2.30647 R24 2.66334 0.00018 0.00000 0.00060 0.00057 2.66391 R25 2.30650 -0.00010 0.00000 -0.00002 -0.00002 2.30647 A1 2.09881 0.00025 0.00000 0.00225 0.00229 2.10110 A2 2.06264 -0.00066 0.00000 -0.00063 -0.00074 2.06189 A3 2.10866 0.00041 0.00000 -0.00111 -0.00106 2.10760 A4 2.10157 -0.00009 0.00000 -0.00022 -0.00025 2.10131 A5 2.06117 0.00020 0.00000 0.00033 0.00029 2.06147 A6 2.10939 -0.00012 0.00000 -0.00169 -0.00169 2.10770 A7 2.10065 0.00015 0.00000 0.00127 0.00128 2.10192 A8 1.63269 0.00005 0.00000 -0.01178 -0.01197 1.62072 A9 2.08869 -0.00037 0.00000 -0.00057 -0.00054 2.08815 A10 1.70335 0.00004 0.00000 -0.00041 -0.00014 1.70321 A11 2.02076 0.00034 0.00000 0.00266 0.00261 2.02337 A12 1.73630 -0.00040 0.00000 0.00415 0.00398 1.74028 A13 1.56656 -0.00030 0.00000 -0.00545 -0.00499 1.56157 A14 1.87701 0.00013 0.00000 -0.00035 -0.00114 1.87587 A15 1.77043 -0.00026 0.00000 -0.02574 -0.02546 1.74498 A16 2.19405 0.00030 0.00000 0.00509 0.00495 2.19901 A17 2.09021 0.00017 0.00000 0.01025 0.00991 2.10012 A18 1.86504 -0.00023 0.00000 0.00130 0.00130 1.86634 A19 2.19848 0.00026 0.00000 0.00069 0.00070 2.19917 A20 1.87008 -0.00001 0.00000 0.00531 0.00450 1.87458 A21 1.87120 -0.00018 0.00000 -0.00323 -0.00332 1.86788 A22 1.57375 -0.00023 0.00000 -0.00739 -0.00707 1.56667 A23 2.10956 -0.00007 0.00000 -0.00763 -0.00774 2.10182 A24 1.70738 0.00025 0.00000 0.02535 0.02576 1.73314 A25 1.59664 0.00052 0.00000 0.01912 0.01899 1.61564 A26 2.10232 0.00004 0.00000 0.00151 0.00136 2.10368 A27 2.09383 0.00017 0.00000 -0.00478 -0.00478 2.08905 A28 1.70011 0.00003 0.00000 0.00259 0.00284 1.70295 A29 1.74796 -0.00054 0.00000 -0.00377 -0.00398 1.74398 A30 2.02498 -0.00021 0.00000 -0.00350 -0.00352 2.02147 A31 1.92531 0.00004 0.00000 -0.00102 -0.00096 1.92436 A32 1.87289 0.00011 0.00000 0.00013 0.00013 1.87302 A33 1.97992 -0.00020 0.00000 0.00096 0.00086 1.98077 A34 1.85493 -0.00004 0.00000 0.00024 0.00023 1.85516 A35 1.92153 0.00004 0.00000 -0.00091 -0.00101 1.92052 A36 1.90431 0.00004 0.00000 0.00061 0.00077 1.90508 A37 1.98096 0.00099 0.00000 0.00143 0.00123 1.98219 A38 1.92462 -0.00041 0.00000 -0.00097 -0.00092 1.92370 A39 1.87133 -0.00027 0.00000 0.00159 0.00167 1.87300 A40 1.92011 -0.00025 0.00000 -0.00004 -0.00007 1.92003 A41 1.90538 -0.00025 0.00000 -0.00065 -0.00050 1.90488 A42 1.85657 0.00014 0.00000 -0.00152 -0.00155 1.85503 A43 1.90195 -0.00002 0.00000 0.00118 0.00112 1.90307 A44 2.35471 0.00003 0.00000 -0.00115 -0.00113 2.35359 A45 2.02650 0.00000 0.00000 0.00001 0.00002 2.02653 A46 1.90382 -0.00005 0.00000 0.00007 -0.00008 1.90374 A47 2.35317 0.00005 0.00000 0.00025 0.00029 2.35346 A48 2.02617 0.00000 0.00000 -0.00023 -0.00019 2.02598 A49 1.88265 0.00049 0.00000 0.00111 0.00095 1.88359 D1 -0.02207 0.00023 0.00000 0.02058 0.02059 -0.00148 D2 2.96169 0.00006 0.00000 0.00926 0.00915 2.97084 D3 -2.99202 0.00019 0.00000 0.01739 0.01751 -2.97451 D4 -0.00826 0.00001 0.00000 0.00607 0.00607 -0.00219 D5 2.96005 -0.00008 0.00000 -0.01000 -0.01010 2.94995 D6 1.19834 -0.00019 0.00000 -0.00256 -0.00288 1.19546 D7 -0.59969 0.00033 0.00000 -0.00024 -0.00027 -0.59996 D8 -0.00889 -0.00011 0.00000 -0.01355 -0.01353 -0.02242 D9 -1.77060 -0.00022 0.00000 -0.00612 -0.00631 -1.77691 D10 2.71455 0.00030 0.00000 -0.00380 -0.00371 2.71084 D11 -1.19831 0.00014 0.00000 0.00053 0.00092 -1.19739 D12 -2.93470 -0.00021 0.00000 -0.01415 -0.01406 -2.94877 D13 0.59267 -0.00015 0.00000 0.00681 0.00681 0.59948 D14 1.78472 -0.00004 0.00000 -0.01070 -0.01043 1.77428 D15 0.04832 -0.00038 0.00000 -0.02539 -0.02541 0.02291 D16 -2.70749 -0.00033 0.00000 -0.00443 -0.00454 -2.71203 D17 1.25959 0.00005 0.00000 -0.05096 -0.05094 1.20864 D18 -0.96832 -0.00019 0.00000 -0.05419 -0.05404 -1.02235 D19 -2.92275 0.00013 0.00000 -0.04463 -0.04452 -2.96727 D20 -0.85703 -0.00012 0.00000 -0.04991 -0.04995 -0.90698 D21 -3.08493 -0.00036 0.00000 -0.05313 -0.05304 -3.13797 D22 1.24382 -0.00004 0.00000 -0.04358 -0.04353 1.20029 D23 -2.91386 -0.00039 0.00000 -0.05356 -0.05360 -2.96746 D24 1.14142 -0.00063 0.00000 -0.05679 -0.05669 1.08473 D25 -0.81302 -0.00031 0.00000 -0.04723 -0.04717 -0.86019 D26 2.76184 -0.00030 0.00000 -0.01955 -0.01964 2.74220 D27 -1.50778 -0.00025 0.00000 -0.01972 -0.01979 -1.52757 D28 0.59687 -0.00024 0.00000 -0.01828 -0.01820 0.57867 D29 -0.77943 0.00006 0.00000 -0.01051 -0.01051 -0.78994 D30 1.23413 0.00010 0.00000 -0.01067 -0.01066 1.22347 D31 -2.94440 0.00011 0.00000 -0.00923 -0.00907 -2.95347 D32 1.02291 -0.00001 0.00000 -0.00800 -0.00777 1.01514 D33 3.03647 0.00004 0.00000 -0.00817 -0.00792 3.02855 D34 -1.14206 0.00005 0.00000 -0.00673 -0.00633 -1.14839 D35 1.72158 0.00022 0.00000 0.05814 0.05803 1.77962 D36 -0.07892 0.00041 0.00000 0.06327 0.06341 -0.01550 D37 -1.89698 0.00020 0.00000 0.03407 0.03405 -1.86293 D38 -0.07287 0.00036 0.00000 0.06316 0.06317 -0.00970 D39 -1.87337 0.00055 0.00000 0.06829 0.06855 -1.80482 D40 2.59175 0.00034 0.00000 0.03909 0.03918 2.63093 D41 -2.67231 -0.00012 0.00000 0.02944 0.02938 -2.64293 D42 1.81038 0.00006 0.00000 0.03458 0.03476 1.84513 D43 -0.00769 -0.00014 0.00000 0.00538 0.00539 -0.00230 D44 1.97741 -0.00002 0.00000 -0.03250 -0.03298 1.94443 D45 -1.15497 -0.00024 0.00000 -0.04533 -0.04572 -1.20069 D46 -2.62404 -0.00048 0.00000 -0.05159 -0.05170 -2.67574 D47 0.52677 -0.00070 0.00000 -0.06441 -0.06444 0.46233 D48 0.01391 0.00002 0.00000 -0.02196 -0.02184 -0.00793 D49 -3.11847 -0.00019 0.00000 -0.03479 -0.03458 3.13014 D50 1.10556 0.00007 0.00000 -0.05567 -0.05576 1.04980 D51 -3.06623 0.00019 0.00000 -0.05066 -0.05071 -3.11694 D52 -1.00304 -0.00015 0.00000 -0.05453 -0.05458 -1.05762 D53 -1.12825 -0.00012 0.00000 -0.05480 -0.05481 -1.18306 D54 0.98313 0.00001 0.00000 -0.04980 -0.04976 0.93337 D55 3.04633 -0.00033 0.00000 -0.05366 -0.05363 2.99270 D56 3.03926 -0.00004 0.00000 -0.04807 -0.04802 2.99124 D57 -1.13253 0.00009 0.00000 -0.04306 -0.04297 -1.17551 D58 0.93066 -0.00025 0.00000 -0.04693 -0.04685 0.88382 D59 -0.00091 0.00021 0.00000 0.01284 0.01272 0.01181 D60 3.13434 0.00018 0.00000 0.02190 0.02167 -3.12718 D61 2.69297 0.00030 0.00000 -0.00709 -0.00697 2.68599 D62 -0.45498 0.00027 0.00000 0.00197 0.00198 -0.45299 D63 -1.93370 0.00017 0.00000 -0.00175 -0.00123 -1.93492 D64 1.20155 0.00014 0.00000 0.00731 0.00773 1.20928 D65 -0.54363 -0.00014 0.00000 -0.02546 -0.02550 -0.56913 D66 -2.70696 -0.00022 0.00000 -0.02572 -0.02560 -2.73256 D67 1.56193 -0.00003 0.00000 -0.02430 -0.02421 1.53772 D68 1.16111 0.00019 0.00000 -0.00637 -0.00671 1.15440 D69 -1.00223 0.00011 0.00000 -0.00662 -0.00680 -1.00903 D70 -3.01652 0.00031 0.00000 -0.00521 -0.00542 -3.02193 D71 2.96727 -0.00013 0.00000 -0.00649 -0.00665 2.96062 D72 0.80394 -0.00022 0.00000 -0.00674 -0.00674 0.79720 D73 -1.21035 -0.00002 0.00000 -0.00533 -0.00536 -1.21571 D74 -0.03533 -0.00004 0.00000 0.02862 0.02866 -0.00667 D75 2.13045 -0.00005 0.00000 0.02837 0.02829 2.15875 D76 -2.12158 -0.00016 0.00000 0.02614 0.02610 -2.09548 D77 -2.20236 0.00001 0.00000 0.02995 0.03007 -2.17229 D78 -0.03657 0.00001 0.00000 0.02970 0.02970 -0.00687 D79 1.99458 -0.00011 0.00000 0.02747 0.02750 2.02208 D80 2.05147 0.00001 0.00000 0.02982 0.02992 2.08139 D81 -2.06593 0.00000 0.00000 0.02957 0.02955 -2.03638 D82 -0.03478 -0.00012 0.00000 0.02734 0.02735 -0.00742 D83 0.00965 -0.00019 0.00000 -0.02658 -0.02641 -0.01676 D84 -3.12694 -0.00017 0.00000 -0.03372 -0.03347 3.12277 D85 -0.01446 0.00010 0.00000 0.02997 0.02979 0.01533 D86 3.11986 0.00027 0.00000 0.04010 0.03985 -3.12348 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.173103 0.001800 NO RMS Displacement 0.036461 0.001200 NO Predicted change in Energy=-2.646901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598625 0.866668 0.085229 2 6 0 -0.555867 -0.529190 0.066202 3 1 0 -1.232110 1.413407 -0.627956 4 1 0 -1.156284 -1.094297 -0.661134 5 6 0 0.326068 1.542329 0.881565 6 1 0 0.448776 2.633925 0.790799 7 6 0 1.996847 0.960701 -0.375326 8 1 0 1.616603 1.612849 -1.165166 9 6 0 2.031038 -0.449042 -0.409042 10 1 0 1.674186 -1.080772 -1.225897 11 6 0 0.410845 -1.167704 0.842586 12 1 0 0.602326 -2.246612 0.722768 13 6 0 0.762925 0.942867 2.173546 14 1 0 1.762450 1.357886 2.476882 15 1 0 0.030479 1.275063 2.961860 16 6 0 0.815245 -0.578082 2.149696 17 1 0 1.843488 -0.932070 2.434073 18 1 0 0.113985 -0.984004 2.931800 19 6 0 3.187013 -0.876816 0.424740 20 6 0 3.130563 1.401437 0.482411 21 8 0 3.817933 0.265826 0.956870 22 8 0 3.679253 -1.952016 0.726963 23 8 0 3.569442 2.482662 0.840241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396643 0.000000 3 H 1.099482 2.170909 0.000000 4 H 2.171043 1.099484 2.509069 0.000000 5 C 1.394892 2.394539 2.173291 3.395450 0.000000 6 H 2.172113 3.397006 2.515534 4.310913 1.102215 7 C 2.637693 2.988489 3.270310 3.774511 2.170154 8 H 2.650945 3.290019 2.905777 3.907888 2.420653 9 C 2.981699 2.631418 3.763613 3.261737 2.922011 10 H 3.267605 2.635697 3.876212 2.886295 3.624841 11 C 2.394011 1.394634 3.394691 2.173121 2.711639 12 H 3.397242 2.173022 4.311073 2.517086 3.802317 13 C 2.494131 2.889128 3.471309 3.983567 1.489770 14 H 3.396465 3.840186 4.313989 4.937546 2.154589 15 H 2.972804 3.461786 3.807893 4.488692 2.118120 16 C 2.889353 2.494652 3.984099 3.471912 2.518650 17 H 3.836201 3.395000 4.933213 4.313381 3.291732 18 H 3.469260 2.977785 4.497935 3.812469 3.260492 19 C 4.181634 3.776049 5.087430 4.482259 3.774382 20 C 3.788215 4.182142 4.501775 5.090524 2.836259 21 O 4.541669 4.533814 5.415861 5.404693 3.718636 22 O 5.163046 4.516335 6.106011 5.103421 4.845431 23 O 4.533680 5.166097 5.133596 6.114020 3.377190 6 7 8 9 10 6 H 0.000000 7 C 2.560478 0.000000 8 H 2.496440 1.092579 0.000000 9 C 3.667132 1.410560 2.234922 0.000000 10 H 4.400871 2.234992 2.694920 1.092556 0.000000 11 C 3.802171 2.920414 3.635436 2.169810 2.425327 12 H 4.883426 3.665700 4.414577 2.559975 2.511048 13 C 2.206889 2.831895 3.510647 3.196136 4.059769 14 H 2.489356 2.889254 3.653873 3.415507 4.434570 15 H 2.595185 3.886159 4.434211 4.282261 5.078291 16 C 3.506835 3.184301 4.053476 2.835833 3.519248 17 H 4.166760 3.390991 4.413910 2.889947 3.666900 18 H 4.217272 4.273655 5.078055 3.888767 4.441851 19 C 4.467353 2.330895 3.345508 1.488107 2.248299 20 C 2.967509 1.488379 2.247505 2.329789 3.346746 21 O 4.121492 2.360922 3.341161 2.360030 3.342671 22 O 5.609894 3.539697 4.532432 2.503208 2.931386 23 O 3.124721 2.503402 2.931179 3.538683 4.534201 11 12 13 14 15 11 C 0.000000 12 H 1.102300 0.000000 13 C 2.519905 3.507610 0.000000 14 H 3.297933 4.173154 1.123968 0.000000 15 H 3.256241 4.212213 1.126175 1.800497 0.000000 16 C 1.489876 2.205777 1.522036 2.179959 2.170164 17 H 2.154256 2.489392 2.179651 2.291789 2.904651 18 H 2.118180 2.590845 2.170001 2.899800 2.260810 19 C 2.822467 2.940369 3.499396 3.351799 4.585986 20 C 3.758600 4.444999 2.945494 2.418996 3.971669 21 O 3.698150 4.087454 3.357345 2.779936 4.402653 22 O 3.363184 3.091001 4.356365 4.206162 5.359324 23 O 4.827205 5.584229 3.467738 2.684946 4.299282 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.126155 1.800448 0.000000 19 C 2.947880 2.417753 3.967410 0.000000 20 C 3.472612 3.303149 4.559559 2.279682 0.000000 21 O 3.339334 2.741444 4.379687 1.409557 1.409682 22 O 3.480575 2.706389 4.302266 1.220530 3.406834 23 O 4.320697 4.144829 5.322836 3.406609 1.220534 21 22 23 21 O 0.000000 22 O 2.234035 0.000000 23 O 2.233766 4.437483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.313482 -0.673107 -0.673756 2 6 0 2.299162 0.723336 -0.654900 3 1 0 2.926207 -1.213074 -1.409870 4 1 0 2.901483 1.295632 -1.375005 5 6 0 1.385614 -1.351211 0.116788 6 1 0 1.239329 -2.437261 -0.001425 7 6 0 -0.289183 -0.702271 -1.101202 8 1 0 0.067206 -1.340408 -1.913297 9 6 0 -0.294846 0.708271 -1.096775 10 1 0 0.064179 1.354484 -1.901255 11 6 0 1.356023 1.360045 0.151382 12 1 0 1.185193 2.445439 0.063053 13 6 0 0.978123 -0.778139 1.430163 14 1 0 -0.025658 -1.180935 1.735913 15 1 0 1.713853 -1.146204 2.199254 16 6 0 0.956750 0.743646 1.447670 17 1 0 -0.060191 1.110511 1.755405 18 1 0 1.676385 1.114077 2.230698 19 6 0 -1.430770 1.136632 -0.236168 20 6 0 -1.420382 -1.143023 -0.240156 21 8 0 -2.078006 -0.006987 0.273805 22 8 0 -1.896818 2.213001 0.101360 23 8 0 -1.876655 -2.224432 0.094616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200212 0.8804836 0.6751656 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5241504295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.014037 0.000449 0.007807 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504130736151E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 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 0.000228464 0.000102775 0.000148442 2 6 0.000058549 0.000093479 0.000058648 3 1 -0.000020242 0.000013466 0.000038658 4 1 -0.000013986 -0.000013822 0.000012841 5 6 -0.000038956 -0.000374857 -0.000297676 6 1 0.000054845 -0.000032021 0.000069999 7 6 0.000001218 -0.000259461 0.000058339 8 1 -0.000070630 -0.000049022 -0.000035540 9 6 -0.000135314 0.000075704 0.000266793 10 1 0.000079323 0.000051258 -0.000058665 11 6 0.000045907 0.000225527 -0.000093160 12 1 -0.000053969 0.000032967 -0.000057092 13 6 -0.000054254 0.000048344 -0.000108323 14 1 0.000017520 0.000001597 -0.000026003 15 1 0.000008612 0.000012646 0.000007252 16 6 0.000028927 -0.000104144 0.000032979 17 1 0.000021187 -0.000006276 -0.000007857 18 1 -0.000005615 -0.000014477 -0.000002427 19 6 -0.000053330 0.000143828 -0.000027601 20 6 -0.000053832 0.000009670 -0.000005478 21 8 -0.000028147 0.000036410 0.000004074 22 8 -0.000011494 -0.000013239 0.000015840 23 8 -0.000004784 0.000019647 0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374857 RMS 0.000097860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337894 RMS 0.000055684 Search for a saddle point. Step number 33 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07674 0.00163 0.00400 0.00802 0.00878 Eigenvalues --- 0.01118 0.01209 0.01496 0.01852 0.02453 Eigenvalues --- 0.02477 0.02710 0.02970 0.03193 0.03346 Eigenvalues --- 0.03568 0.03681 0.03847 0.03876 0.04000 Eigenvalues --- 0.04156 0.04250 0.04365 0.04419 0.06301 Eigenvalues --- 0.06690 0.06880 0.07023 0.07262 0.08224 Eigenvalues --- 0.08486 0.10173 0.10234 0.10860 0.11096 Eigenvalues --- 0.13327 0.14977 0.16952 0.16977 0.24142 Eigenvalues --- 0.28255 0.29674 0.30257 0.31173 0.32235 Eigenvalues --- 0.32275 0.32332 0.33098 0.33444 0.34499 Eigenvalues --- 0.35814 0.36775 0.36909 0.37088 0.37581 Eigenvalues --- 0.39510 0.41247 0.47979 0.50044 0.58972 Eigenvalues --- 0.71728 1.18811 1.19622 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 D65 1 -0.59991 -0.56610 -0.13179 0.12783 -0.12238 D7 R10 D28 D41 D16 1 -0.11982 0.11944 0.11754 0.11726 0.11325 RFO step: Lambda0=4.205810127D-07 Lambda=-1.68714997D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01085437 RMS(Int)= 0.00003962 Iteration 2 RMS(Cart)= 0.00005294 RMS(Int)= 0.00001367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 -0.00012 0.00000 0.00009 0.00009 2.63937 R2 2.07772 -0.00001 0.00000 0.00005 0.00005 2.07777 R3 2.63596 -0.00034 0.00000 -0.00179 -0.00179 2.63418 R4 2.07772 0.00001 0.00000 0.00007 0.00007 2.07780 R5 2.63548 -0.00011 0.00000 -0.00100 -0.00100 2.63448 R6 2.08288 -0.00003 0.00000 0.00005 0.00005 2.08293 R7 4.10100 -0.00023 0.00000 0.00098 0.00097 4.10197 R8 2.81526 -0.00011 0.00000 -0.00007 -0.00007 2.81519 R9 2.06468 0.00002 0.00000 0.00011 0.00011 2.06478 R10 2.66557 -0.00031 0.00000 -0.00130 -0.00130 2.66427 R11 2.81263 -0.00006 0.00000 -0.00047 -0.00046 2.81216 R12 2.06463 -0.00001 0.00000 0.00003 0.00003 2.06466 R13 4.10035 -0.00015 0.00000 0.00152 0.00151 4.10186 R14 2.81211 -0.00007 0.00000 0.00012 0.00012 2.81223 R15 2.08304 -0.00004 0.00000 -0.00014 -0.00014 2.08291 R16 2.81546 -0.00007 0.00000 -0.00041 -0.00041 2.81505 R17 2.12399 0.00001 0.00000 0.00014 0.00014 2.12414 R18 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R19 2.87623 -0.00004 0.00000 0.00007 0.00007 2.87630 R20 2.12412 0.00002 0.00000 -0.00002 -0.00002 2.12410 R21 2.12813 0.00001 0.00000 0.00003 0.00003 2.12815 R22 2.66368 0.00000 0.00000 0.00015 0.00014 2.66382 R23 2.30647 0.00001 0.00000 0.00003 0.00003 2.30649 R24 2.66391 -0.00006 0.00000 -0.00019 -0.00019 2.66372 R25 2.30647 0.00002 0.00000 0.00002 0.00002 2.30649 A1 2.10110 0.00001 0.00000 0.00023 0.00023 2.10133 A2 2.06189 0.00002 0.00000 -0.00047 -0.00047 2.06142 A3 2.10760 -0.00003 0.00000 0.00020 0.00020 2.10781 A4 2.10131 0.00002 0.00000 -0.00022 -0.00022 2.10109 A5 2.06147 -0.00003 0.00000 0.00023 0.00022 2.06168 A6 2.10770 0.00001 0.00000 0.00017 0.00018 2.10788 A7 2.10192 -0.00001 0.00000 0.00155 0.00155 2.10347 A8 1.62072 0.00006 0.00000 -0.00263 -0.00264 1.61808 A9 2.08815 0.00005 0.00000 0.00129 0.00129 2.08944 A10 1.70321 -0.00001 0.00000 -0.00102 -0.00100 1.70221 A11 2.02337 -0.00005 0.00000 -0.00194 -0.00194 2.02143 A12 1.74028 -0.00004 0.00000 0.00155 0.00153 1.74181 A13 1.56157 0.00003 0.00000 0.00312 0.00314 1.56472 A14 1.87587 0.00001 0.00000 -0.00104 -0.00111 1.87476 A15 1.74498 -0.00009 0.00000 -0.00826 -0.00823 1.73675 A16 2.19901 -0.00005 0.00000 -0.00018 -0.00018 2.19882 A17 2.10012 0.00000 0.00000 0.00169 0.00168 2.10181 A18 1.86634 0.00007 0.00000 0.00123 0.00122 1.86756 A19 2.19917 -0.00007 0.00000 -0.00057 -0.00057 2.19860 A20 1.87458 0.00001 0.00000 0.00094 0.00088 1.87545 A21 1.86788 0.00000 0.00000 -0.00081 -0.00081 1.86707 A22 1.56667 0.00005 0.00000 -0.00285 -0.00282 1.56385 A23 2.10182 0.00005 0.00000 0.00006 0.00006 2.10188 A24 1.73314 -0.00003 0.00000 0.00525 0.00527 1.73841 A25 1.61564 0.00003 0.00000 0.00306 0.00304 1.61868 A26 2.10368 -0.00002 0.00000 -0.00142 -0.00142 2.10226 A27 2.08905 0.00004 0.00000 0.00016 0.00016 2.08921 A28 1.70295 0.00001 0.00000 -0.00067 -0.00064 1.70231 A29 1.74398 -0.00005 0.00000 -0.00235 -0.00237 1.74162 A30 2.02147 -0.00002 0.00000 0.00117 0.00117 2.02263 A31 1.92436 -0.00001 0.00000 -0.00042 -0.00042 1.92394 A32 1.87302 0.00000 0.00000 0.00014 0.00015 1.87317 A33 1.98077 0.00000 0.00000 0.00073 0.00072 1.98149 A34 1.85516 0.00000 0.00000 -0.00016 -0.00016 1.85499 A35 1.92052 0.00001 0.00000 -0.00023 -0.00023 1.92030 A36 1.90508 0.00000 0.00000 -0.00011 -0.00010 1.90498 A37 1.98219 -0.00009 0.00000 -0.00135 -0.00136 1.98083 A38 1.92370 0.00001 0.00000 0.00059 0.00059 1.92430 A39 1.87300 0.00003 0.00000 0.00000 0.00000 1.87300 A40 1.92003 0.00004 0.00000 0.00037 0.00036 1.92040 A41 1.90488 0.00003 0.00000 0.00029 0.00030 1.90518 A42 1.85503 -0.00001 0.00000 0.00019 0.00019 1.85521 A43 1.90307 0.00001 0.00000 0.00034 0.00034 1.90341 A44 2.35359 -0.00001 0.00000 -0.00004 -0.00004 2.35355 A45 2.02653 0.00000 0.00000 -0.00030 -0.00030 2.02623 A46 1.90374 -0.00003 0.00000 -0.00058 -0.00058 1.90316 A47 2.35346 0.00000 0.00000 0.00016 0.00016 2.35361 A48 2.02598 0.00003 0.00000 0.00043 0.00043 2.02641 A49 1.88359 -0.00005 0.00000 -0.00016 -0.00016 1.88343 D1 -0.00148 0.00001 0.00000 0.00117 0.00116 -0.00032 D2 2.97084 0.00001 0.00000 0.00235 0.00233 2.97318 D3 -2.97451 0.00002 0.00000 0.00138 0.00139 -2.97312 D4 -0.00219 0.00001 0.00000 0.00256 0.00256 0.00037 D5 2.94995 0.00000 0.00000 -0.00122 -0.00124 2.94872 D6 1.19546 -0.00002 0.00000 0.00133 0.00129 1.19676 D7 -0.59996 -0.00002 0.00000 0.00085 0.00085 -0.59911 D8 -0.02242 0.00000 0.00000 -0.00100 -0.00101 -0.02343 D9 -1.77691 -0.00003 0.00000 0.00154 0.00152 -1.77539 D10 2.71084 -0.00002 0.00000 0.00107 0.00108 2.71192 D11 -1.19739 0.00005 0.00000 0.00101 0.00104 -1.19636 D12 -2.94877 0.00002 0.00000 0.00015 0.00016 -2.94861 D13 0.59948 0.00002 0.00000 0.00012 0.00012 0.59961 D14 1.77428 0.00004 0.00000 0.00215 0.00217 1.77645 D15 0.02291 0.00001 0.00000 0.00129 0.00129 0.02420 D16 -2.71203 0.00001 0.00000 0.00126 0.00126 -2.71077 D17 1.20864 -0.00006 0.00000 -0.01523 -0.01523 1.19341 D18 -1.02235 -0.00002 0.00000 -0.01601 -0.01601 -1.03836 D19 -2.96727 -0.00007 0.00000 -0.01366 -0.01367 -2.98094 D20 -0.90698 -0.00006 0.00000 -0.01618 -0.01618 -0.92316 D21 -3.13797 -0.00002 0.00000 -0.01696 -0.01696 3.12825 D22 1.20029 -0.00007 0.00000 -0.01461 -0.01462 1.18567 D23 -2.96746 0.00000 0.00000 -0.01426 -0.01427 -2.98173 D24 1.08473 0.00004 0.00000 -0.01504 -0.01504 1.06969 D25 -0.86019 -0.00001 0.00000 -0.01269 -0.01270 -0.87290 D26 2.74220 0.00002 0.00000 -0.00651 -0.00652 2.73568 D27 -1.52757 0.00001 0.00000 -0.00684 -0.00685 -1.53442 D28 0.57867 0.00002 0.00000 -0.00643 -0.00642 0.57225 D29 -0.78994 0.00000 0.00000 -0.00377 -0.00378 -0.79372 D30 1.22347 0.00000 0.00000 -0.00411 -0.00411 1.21937 D31 -2.95347 0.00000 0.00000 -0.00369 -0.00368 -2.95716 D32 1.01514 -0.00004 0.00000 -0.00468 -0.00467 1.01047 D33 3.02855 -0.00005 0.00000 -0.00501 -0.00500 3.02356 D34 -1.14839 -0.00004 0.00000 -0.00460 -0.00457 -1.15297 D35 1.77962 0.00006 0.00000 0.01457 0.01455 1.79416 D36 -0.01550 0.00002 0.00000 0.01787 0.01786 0.00236 D37 -1.86293 0.00005 0.00000 0.01191 0.01190 -1.85103 D38 -0.00970 0.00003 0.00000 0.01137 0.01136 0.00166 D39 -1.80482 -0.00001 0.00000 0.01467 0.01468 -1.79015 D40 2.63093 0.00003 0.00000 0.00871 0.00872 2.63965 D41 -2.64293 -0.00001 0.00000 0.00535 0.00534 -2.63759 D42 1.84513 -0.00005 0.00000 0.00865 0.00865 1.85378 D43 -0.00230 -0.00002 0.00000 0.00270 0.00270 0.00040 D44 1.94443 0.00000 0.00000 -0.00613 -0.00617 1.93826 D45 -1.20069 0.00001 0.00000 -0.00495 -0.00498 -1.20567 D46 -2.67574 -0.00001 0.00000 -0.00704 -0.00705 -2.68279 D47 0.46233 -0.00001 0.00000 -0.00586 -0.00586 0.45647 D48 -0.00793 0.00001 0.00000 -0.00208 -0.00207 -0.01000 D49 3.13014 0.00001 0.00000 -0.00090 -0.00088 3.12925 D50 1.04980 -0.00006 0.00000 -0.01578 -0.01579 1.03402 D51 -3.11694 -0.00007 0.00000 -0.01675 -0.01676 -3.13370 D52 -1.05762 -0.00010 0.00000 -0.01628 -0.01628 -1.07390 D53 -1.18306 -0.00001 0.00000 -0.01427 -0.01427 -1.19734 D54 0.93337 -0.00002 0.00000 -0.01524 -0.01524 0.91813 D55 2.99270 -0.00004 0.00000 -0.01477 -0.01477 2.97793 D56 2.99124 -0.00006 0.00000 -0.01428 -0.01428 2.97695 D57 -1.17551 -0.00007 0.00000 -0.01526 -0.01525 -1.19076 D58 0.88382 -0.00010 0.00000 -0.01479 -0.01478 0.86904 D59 0.01181 0.00002 0.00000 -0.00248 -0.00248 0.00933 D60 -3.12718 0.00001 0.00000 -0.00282 -0.00283 -3.13001 D61 2.68599 -0.00002 0.00000 -0.00515 -0.00515 2.68085 D62 -0.45299 -0.00004 0.00000 -0.00549 -0.00549 -0.45849 D63 -1.93492 0.00002 0.00000 -0.00532 -0.00528 -1.94020 D64 1.20928 0.00000 0.00000 -0.00566 -0.00562 1.20365 D65 -0.56913 0.00000 0.00000 -0.00564 -0.00564 -0.57477 D66 -2.73256 0.00001 0.00000 -0.00559 -0.00558 -2.73814 D67 1.53772 0.00000 0.00000 -0.00611 -0.00611 1.53161 D68 1.15440 0.00002 0.00000 -0.00340 -0.00343 1.15097 D69 -1.00903 0.00002 0.00000 -0.00335 -0.00337 -1.01240 D70 -3.02193 0.00001 0.00000 -0.00388 -0.00390 -3.02583 D71 2.96062 0.00000 0.00000 -0.00509 -0.00510 2.95552 D72 0.79720 0.00001 0.00000 -0.00504 -0.00504 0.79216 D73 -1.21571 0.00000 0.00000 -0.00557 -0.00557 -1.22128 D74 -0.00667 0.00001 0.00000 0.00840 0.00840 0.00173 D75 2.15875 -0.00001 0.00000 0.00847 0.00847 2.16721 D76 -2.09548 0.00001 0.00000 0.00908 0.00907 -2.08641 D77 -2.17229 0.00002 0.00000 0.00860 0.00860 -2.16369 D78 -0.00687 0.00000 0.00000 0.00867 0.00867 0.00179 D79 2.02208 0.00002 0.00000 0.00927 0.00927 2.03136 D80 2.08139 0.00001 0.00000 0.00898 0.00898 2.09037 D81 -2.03638 -0.00001 0.00000 0.00905 0.00905 -2.02733 D82 -0.00742 0.00001 0.00000 0.00966 0.00965 0.00223 D83 -0.01676 -0.00001 0.00000 0.00116 0.00117 -0.01559 D84 3.12277 0.00000 0.00000 0.00143 0.00145 3.12422 D85 0.01533 0.00000 0.00000 0.00052 0.00050 0.01583 D86 -3.12348 0.00000 0.00000 -0.00041 -0.00043 -3.12391 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.047144 0.001800 NO RMS Displacement 0.010855 0.001200 NO Predicted change in Energy=-8.288264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596343 0.871602 0.088169 2 6 0 -0.558158 -0.524357 0.063846 3 1 0 -1.228937 1.423306 -0.622014 4 1 0 -1.160660 -1.084547 -0.665627 5 6 0 0.331423 1.540231 0.885210 6 1 0 0.459965 2.631554 0.799055 7 6 0 1.994527 0.957026 -0.381977 8 1 0 1.607240 1.600924 -1.175234 9 6 0 2.034234 -0.452110 -0.404181 10 1 0 1.684398 -1.091222 -1.218348 11 6 0 0.405211 -1.169039 0.838336 12 1 0 0.592073 -2.248082 0.713222 13 6 0 0.770118 0.934970 2.173817 14 1 0 1.774652 1.341577 2.472242 15 1 0 0.044843 1.271941 2.966709 16 6 0 0.810347 -0.586355 2.148080 17 1 0 1.834649 -0.949323 2.435290 18 1 0 0.102895 -0.988017 2.926822 19 6 0 3.189455 -0.867527 0.436976 20 6 0 3.125397 1.410827 0.472269 21 8 0 3.815827 0.282383 0.958928 22 8 0 3.684049 -1.938003 0.751911 23 8 0 3.559374 2.497256 0.820211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396693 0.000000 3 H 1.099506 2.171115 0.000000 4 H 2.170986 1.099523 2.509161 0.000000 5 C 1.393948 2.393432 2.172584 3.394240 0.000000 6 H 2.172228 3.396599 2.516285 4.310583 1.102240 7 C 2.634566 2.984871 3.265847 3.768777 2.170670 8 H 2.642702 3.277360 2.895082 3.890080 2.424216 9 C 2.985725 2.635292 3.770003 3.267365 2.920876 10 H 3.280463 2.644695 3.894353 2.898258 3.630432 11 C 2.393757 1.394105 3.394601 2.172785 2.710680 12 H 3.396387 2.171623 4.310223 2.515375 3.801162 13 C 2.494225 2.888933 3.471508 3.983565 1.489732 14 H 3.395040 3.837197 4.313079 4.934405 2.154308 15 H 2.976136 3.466542 3.811084 4.494456 2.118194 16 C 2.889229 2.494129 3.983822 3.471312 2.519241 17 H 3.838550 3.395566 4.935792 4.313450 3.295499 18 H 3.464833 2.974661 4.492494 3.809407 3.257675 19 C 4.180729 3.781745 5.088375 4.492920 3.763849 20 C 3.780164 4.180948 4.489748 5.088417 2.827287 21 O 4.535707 4.536931 5.408394 5.410462 3.705224 22 O 5.162963 4.524174 6.109297 5.119474 4.832803 23 O 4.522015 5.162974 5.114812 6.108661 3.367460 6 7 8 9 10 6 H 0.000000 7 C 2.560032 0.000000 8 H 2.505246 1.092635 0.000000 9 C 3.665390 1.409870 2.234233 0.000000 10 H 4.407744 2.234058 2.693596 1.092574 0.000000 11 C 3.801190 2.921513 3.629329 2.170610 2.423287 12 H 4.882178 3.665931 4.405868 2.560064 2.502490 13 C 2.205576 2.834034 3.515738 3.188738 4.055631 14 H 2.488373 2.888389 3.660515 3.399780 4.421212 15 H 2.592219 3.887691 4.439032 4.277023 5.078127 16 C 3.506790 3.191472 4.057541 2.833717 3.514497 17 H 4.170097 3.405396 4.426213 2.889576 3.659479 18 H 4.213810 4.278974 5.078635 3.887525 4.437819 19 C 4.452503 2.329706 3.346023 1.488171 2.248407 20 C 2.949829 1.488133 2.248378 2.330094 3.345881 21 O 4.099509 2.360149 3.342312 2.360428 3.342201 22 O 5.592656 3.538557 4.533324 2.503261 2.932161 23 O 3.102389 2.503260 2.931900 3.538919 4.533038 11 12 13 14 15 11 C 0.000000 12 H 1.102227 0.000000 13 C 2.518635 3.506687 0.000000 14 H 3.293662 4.168728 1.124044 0.000000 15 H 3.258561 4.215237 1.126167 1.800440 0.000000 16 C 1.489659 2.206308 1.522074 2.179883 2.170118 17 H 2.154491 2.489235 2.179943 2.291984 2.901693 18 H 2.118004 2.593662 2.170273 2.903175 2.261056 19 C 2.829136 2.954426 3.481207 3.320259 4.567872 20 C 3.766845 4.456838 2.944324 2.414373 3.966274 21 O 3.708567 4.105631 3.343377 2.752891 4.385286 22 O 3.368910 3.107726 4.332065 4.166652 5.334125 23 O 4.836402 5.597727 3.471734 2.692588 4.296601 16 17 18 19 20 16 C 0.000000 17 H 1.124025 0.000000 18 H 1.126171 1.800576 0.000000 19 C 2.943992 2.415667 3.967456 0.000000 20 C 3.486622 3.330133 4.573271 2.279528 0.000000 21 O 3.346894 2.760762 4.390033 1.409634 1.409580 22 O 3.469064 2.689151 4.296205 1.220544 3.406605 23 O 4.339244 4.178763 5.341553 3.406681 1.220544 21 22 23 21 O 0.000000 22 O 2.233906 0.000000 23 O 2.233982 4.437537 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.304945 -0.703424 -0.661248 2 6 0 2.307725 0.693262 -0.664586 3 1 0 2.912282 -1.262713 -1.387369 4 1 0 2.917599 1.246436 -1.393286 5 6 0 1.367592 -1.356446 0.137514 6 1 0 1.205828 -2.442105 0.036968 7 6 0 -0.292842 -0.705662 -1.099921 8 1 0 0.065578 -1.348642 -1.907363 9 6 0 -0.291169 0.704207 -1.100927 10 1 0 0.067470 1.344953 -1.909964 11 6 0 1.373311 1.354220 0.131362 12 1 0 1.216901 2.440044 0.024471 13 6 0 0.962672 -0.758028 1.440294 14 1 0 -0.049733 -1.139414 1.745347 15 1 0 1.687263 -1.128041 2.218952 16 6 0 0.967095 0.764037 1.437409 17 1 0 -0.042469 1.152557 1.742800 18 1 0 1.695521 1.132991 2.212991 19 6 0 -1.423299 1.140654 -0.239274 20 6 0 -1.426154 -1.138871 -0.238251 21 8 0 -2.076976 0.001905 0.273585 22 8 0 -1.882187 2.220329 0.097553 23 8 0 -1.887774 -2.217204 0.099139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201175 0.8812394 0.6756712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5953649035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004512 0.000229 0.003404 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504192039131E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9989 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 -0.000201330 0.000119065 -0.000174945 2 6 -0.000189716 -0.000171921 -0.000120127 3 1 -0.000012251 -0.000008974 -0.000006247 4 1 0.000022342 -0.000000894 -0.000007162 5 6 0.000125396 0.000253153 0.000270408 6 1 -0.000037841 0.000029721 -0.000038692 7 6 0.000027833 0.000118426 -0.000136873 8 1 0.000010768 -0.000010025 0.000046060 9 6 0.000128707 0.000002605 -0.000126916 10 1 -0.000010251 -0.000034208 0.000024151 11 6 -0.000020144 -0.000205599 0.000058707 12 1 0.000033794 -0.000029688 0.000057059 13 6 0.000034383 -0.000006295 0.000098048 14 1 -0.000013276 -0.000007049 0.000031087 15 1 -0.000005306 0.000013875 -0.000012992 16 6 0.000017898 0.000032900 -0.000002975 17 1 -0.000019764 -0.000000202 0.000014641 18 1 0.000013871 -0.000004066 0.000002402 19 6 0.000027754 -0.000120148 0.000051778 20 6 0.000005768 0.000055967 0.000018625 21 8 0.000029604 -0.000020086 0.000008654 22 8 0.000020597 0.000004102 -0.000030221 23 8 0.000011165 -0.000010659 -0.000024468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270408 RMS 0.000083776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312504 RMS 0.000048460 Search for a saddle point. Step number 34 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07610 0.00145 0.00388 0.00786 0.00838 Eigenvalues --- 0.01113 0.01200 0.01491 0.01855 0.02458 Eigenvalues --- 0.02466 0.02712 0.02980 0.03200 0.03359 Eigenvalues --- 0.03566 0.03684 0.03848 0.03882 0.04002 Eigenvalues --- 0.04164 0.04218 0.04314 0.04444 0.06335 Eigenvalues --- 0.06687 0.06774 0.07015 0.07260 0.08223 Eigenvalues --- 0.08460 0.10179 0.10236 0.10844 0.11062 Eigenvalues --- 0.13326 0.14982 0.16956 0.16975 0.24163 Eigenvalues --- 0.28262 0.29674 0.30289 0.31189 0.32235 Eigenvalues --- 0.32275 0.32332 0.33102 0.33445 0.34517 Eigenvalues --- 0.35834 0.36780 0.36916 0.37120 0.37635 Eigenvalues --- 0.39521 0.41249 0.48136 0.50205 0.59015 Eigenvalues --- 0.71847 1.18811 1.19623 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 R10 1 -0.60030 -0.56584 -0.13180 0.12794 0.12218 D28 D7 D65 D41 D16 1 0.12202 -0.12165 -0.11945 0.11342 0.11062 RFO step: Lambda0=2.427959256D-07 Lambda=-1.68371525D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143290 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 0.00023 0.00000 0.00016 0.00016 2.63953 R2 2.07777 0.00001 0.00000 -0.00003 -0.00003 2.07773 R3 2.63418 0.00031 0.00000 0.00090 0.00090 2.63508 R4 2.07780 -0.00001 0.00000 -0.00009 -0.00009 2.07771 R5 2.63448 0.00020 0.00000 0.00066 0.00066 2.63514 R6 2.08293 0.00003 0.00000 0.00002 0.00002 2.08295 R7 4.10197 0.00017 0.00000 -0.00007 -0.00007 4.10190 R8 2.81519 0.00010 0.00000 0.00004 0.00004 2.81523 R9 2.06478 -0.00004 0.00000 -0.00014 -0.00014 2.06464 R10 2.66427 0.00018 0.00000 0.00047 0.00047 2.66474 R11 2.81216 0.00004 0.00000 0.00009 0.00009 2.81225 R12 2.06466 0.00001 0.00000 0.00002 0.00002 2.06469 R13 4.10186 0.00016 0.00000 -0.00086 -0.00086 4.10099 R14 2.81223 0.00007 0.00000 0.00010 0.00010 2.81234 R15 2.08291 0.00003 0.00000 0.00004 0.00004 2.08295 R16 2.81505 0.00010 0.00000 0.00028 0.00028 2.81533 R17 2.12414 -0.00001 0.00000 -0.00005 -0.00005 2.12408 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87630 0.00008 0.00000 0.00000 0.00000 2.87630 R20 2.12410 -0.00001 0.00000 -0.00003 -0.00003 2.12407 R21 2.12815 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R22 2.66382 0.00002 0.00000 0.00000 0.00000 2.66382 R23 2.30649 0.00000 0.00000 -0.00002 -0.00002 2.30647 R24 2.66372 0.00006 0.00000 0.00011 0.00011 2.66384 R25 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 A1 2.10133 0.00000 0.00000 -0.00012 -0.00012 2.10121 A2 2.06142 -0.00002 0.00000 0.00021 0.00021 2.06163 A3 2.10781 0.00003 0.00000 -0.00005 -0.00005 2.10776 A4 2.10109 0.00002 0.00000 0.00028 0.00028 2.10137 A5 2.06168 -0.00003 0.00000 -0.00025 -0.00025 2.06143 A6 2.10788 0.00000 0.00000 -0.00007 -0.00007 2.10781 A7 2.10347 -0.00003 0.00000 -0.00076 -0.00076 2.10272 A8 1.61808 -0.00002 0.00000 0.00027 0.00027 1.61835 A9 2.08944 -0.00001 0.00000 -0.00035 -0.00035 2.08910 A10 1.70221 0.00001 0.00000 0.00054 0.00054 1.70275 A11 2.02143 0.00004 0.00000 0.00078 0.00078 2.02221 A12 1.74181 0.00001 0.00000 -0.00005 -0.00005 1.74176 A13 1.56472 -0.00002 0.00000 -0.00061 -0.00061 1.56410 A14 1.87476 0.00002 0.00000 0.00026 0.00026 1.87502 A15 1.73675 0.00002 0.00000 0.00146 0.00146 1.73821 A16 2.19882 0.00003 0.00000 0.00002 0.00002 2.19884 A17 2.10181 0.00000 0.00000 -0.00021 -0.00021 2.10159 A18 1.86756 -0.00004 0.00000 -0.00028 -0.00028 1.86728 A19 2.19860 0.00004 0.00000 0.00017 0.00017 2.19877 A20 1.87545 -0.00001 0.00000 -0.00010 -0.00010 1.87536 A21 1.86707 0.00000 0.00000 0.00017 0.00017 1.86724 A22 1.56385 -0.00003 0.00000 0.00030 0.00030 1.56416 A23 2.10188 -0.00004 0.00000 -0.00049 -0.00049 2.10139 A24 1.73841 0.00003 0.00000 0.00001 0.00001 1.73843 A25 1.61868 0.00002 0.00000 -0.00001 -0.00001 1.61867 A26 2.10226 0.00001 0.00000 0.00075 0.00075 2.10301 A27 2.08921 -0.00001 0.00000 -0.00033 -0.00033 2.08888 A28 1.70231 0.00001 0.00000 0.00041 0.00041 1.70272 A29 1.74162 -0.00001 0.00000 0.00035 0.00035 1.74197 A30 2.02263 0.00000 0.00000 -0.00070 -0.00070 2.02193 A31 1.92394 0.00002 0.00000 0.00025 0.00025 1.92419 A32 1.87317 -0.00001 0.00000 -0.00018 -0.00018 1.87299 A33 1.98149 0.00000 0.00000 -0.00023 -0.00023 1.98126 A34 1.85499 -0.00001 0.00000 -0.00002 -0.00002 1.85498 A35 1.92030 -0.00002 0.00000 -0.00002 -0.00001 1.92028 A36 1.90498 0.00002 0.00000 0.00020 0.00020 1.90518 A37 1.98083 0.00007 0.00000 0.00049 0.00049 1.98132 A38 1.92430 -0.00001 0.00000 -0.00014 -0.00014 1.92416 A39 1.87300 -0.00003 0.00000 -0.00008 -0.00008 1.87292 A40 1.92040 -0.00004 0.00000 -0.00009 -0.00009 1.92031 A41 1.90518 -0.00001 0.00000 -0.00008 -0.00008 1.90511 A42 1.85521 0.00000 0.00000 -0.00014 -0.00014 1.85507 A43 1.90341 -0.00001 0.00000 -0.00012 -0.00012 1.90328 A44 2.35355 0.00001 0.00000 0.00002 0.00002 2.35357 A45 2.02623 0.00001 0.00000 0.00010 0.00010 2.02633 A46 1.90316 0.00001 0.00000 0.00013 0.00013 1.90329 A47 2.35361 -0.00001 0.00000 -0.00004 -0.00004 2.35357 A48 2.02641 -0.00001 0.00000 -0.00009 -0.00009 2.02632 A49 1.88343 0.00003 0.00000 0.00009 0.00009 1.88352 D1 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00007 D2 2.97318 0.00000 0.00000 -0.00007 -0.00007 2.97311 D3 -2.97312 0.00000 0.00000 -0.00006 -0.00006 -2.97317 D4 0.00037 -0.00001 0.00000 -0.00036 -0.00036 0.00001 D5 2.94872 0.00000 0.00000 0.00030 0.00030 2.94902 D6 1.19676 0.00000 0.00000 -0.00038 -0.00038 1.19638 D7 -0.59911 0.00000 0.00000 -0.00042 -0.00042 -0.59953 D8 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D9 -1.77539 0.00000 0.00000 -0.00067 -0.00067 -1.77606 D10 2.71192 0.00000 0.00000 -0.00071 -0.00071 2.71121 D11 -1.19636 0.00000 0.00000 -0.00005 -0.00005 -1.19641 D12 -2.94861 -0.00002 0.00000 -0.00064 -0.00065 -2.94925 D13 0.59961 -0.00001 0.00000 0.00030 0.00030 0.59991 D14 1.77645 0.00000 0.00000 -0.00033 -0.00033 1.77613 D15 0.02420 -0.00002 0.00000 -0.00092 -0.00092 0.02328 D16 -2.71077 -0.00001 0.00000 0.00003 0.00003 -2.71075 D17 1.19341 0.00000 0.00000 0.00165 0.00165 1.19506 D18 -1.03836 -0.00003 0.00000 0.00182 0.00182 -1.03654 D19 -2.98094 -0.00001 0.00000 0.00145 0.00145 -2.97949 D20 -0.92316 0.00002 0.00000 0.00230 0.00230 -0.92087 D21 3.12825 0.00000 0.00000 0.00246 0.00246 3.13071 D22 1.18567 0.00002 0.00000 0.00210 0.00210 1.18776 D23 -2.98173 -0.00002 0.00000 0.00135 0.00135 -2.98037 D24 1.06969 -0.00004 0.00000 0.00151 0.00151 1.07121 D25 -0.87290 -0.00002 0.00000 0.00115 0.00115 -0.87174 D26 2.73568 0.00000 0.00000 0.00100 0.00100 2.73669 D27 -1.53442 -0.00001 0.00000 0.00102 0.00102 -1.53340 D28 0.57225 0.00001 0.00000 0.00099 0.00099 0.57324 D29 -0.79372 -0.00001 0.00000 -0.00001 -0.00002 -0.79373 D30 1.21937 -0.00001 0.00000 0.00000 0.00000 1.21936 D31 -2.95716 0.00000 0.00000 -0.00002 -0.00002 -2.95718 D32 1.01047 0.00002 0.00000 0.00081 0.00081 1.01128 D33 3.02356 0.00002 0.00000 0.00082 0.00082 3.02438 D34 -1.15297 0.00003 0.00000 0.00080 0.00080 -1.15217 D35 1.79416 0.00000 0.00000 -0.00144 -0.00144 1.79272 D36 0.00236 0.00002 0.00000 -0.00185 -0.00185 0.00050 D37 -1.85103 -0.00001 0.00000 -0.00190 -0.00190 -1.85293 D38 0.00166 -0.00001 0.00000 -0.00085 -0.00085 0.00082 D39 -1.79015 0.00002 0.00000 -0.00125 -0.00125 -1.79140 D40 2.63965 -0.00001 0.00000 -0.00130 -0.00130 2.63835 D41 -2.63759 0.00002 0.00000 0.00019 0.00019 -2.63740 D42 1.85378 0.00004 0.00000 -0.00022 -0.00022 1.85356 D43 0.00040 0.00001 0.00000 -0.00027 -0.00027 0.00013 D44 1.93826 0.00002 0.00000 0.00066 0.00066 1.93892 D45 -1.20567 0.00000 0.00000 -0.00015 -0.00015 -1.20582 D46 -2.68279 0.00001 0.00000 0.00077 0.00077 -2.68202 D47 0.45647 -0.00001 0.00000 -0.00004 -0.00004 0.45643 D48 -0.01000 -0.00001 0.00000 -0.00011 -0.00011 -0.01012 D49 3.12925 -0.00002 0.00000 -0.00092 -0.00092 3.12833 D50 1.03402 0.00003 0.00000 0.00172 0.00172 1.03573 D51 -3.13370 0.00004 0.00000 0.00254 0.00254 -3.13116 D52 -1.07390 0.00004 0.00000 0.00200 0.00200 -1.07190 D53 -1.19734 0.00000 0.00000 0.00144 0.00144 -1.19590 D54 0.91813 0.00001 0.00000 0.00226 0.00226 0.92039 D55 2.97793 0.00001 0.00000 0.00172 0.00172 2.97965 D56 2.97695 0.00004 0.00000 0.00188 0.00188 2.97883 D57 -1.19076 0.00005 0.00000 0.00270 0.00270 -1.18806 D58 0.86904 0.00005 0.00000 0.00216 0.00216 0.87120 D59 0.00933 -0.00001 0.00000 0.00057 0.00057 0.00989 D60 -3.13001 0.00001 0.00000 0.00142 0.00142 -3.12858 D61 2.68085 0.00001 0.00000 0.00035 0.00035 2.68120 D62 -0.45849 0.00003 0.00000 0.00121 0.00121 -0.45727 D63 -1.94020 -0.00002 0.00000 0.00061 0.00061 -1.93959 D64 1.20365 0.00001 0.00000 0.00147 0.00147 1.20512 D65 -0.57477 -0.00002 0.00000 0.00023 0.00023 -0.57454 D66 -2.73814 -0.00002 0.00000 0.00009 0.00009 -2.73804 D67 1.53161 0.00000 0.00000 0.00038 0.00038 1.53200 D68 1.15097 -0.00001 0.00000 0.00035 0.00035 1.15132 D69 -1.01240 -0.00001 0.00000 0.00021 0.00021 -1.01218 D70 -3.02583 0.00001 0.00000 0.00050 0.00050 -3.02533 D71 2.95552 -0.00001 0.00000 0.00081 0.00081 2.95633 D72 0.79216 -0.00001 0.00000 0.00067 0.00067 0.79283 D73 -1.22128 0.00000 0.00000 0.00096 0.00096 -1.22032 D74 0.00173 0.00000 0.00000 -0.00092 -0.00092 0.00081 D75 2.16721 0.00001 0.00000 -0.00081 -0.00081 2.16640 D76 -2.08641 -0.00001 0.00000 -0.00108 -0.00108 -2.08749 D77 -2.16369 -0.00002 0.00000 -0.00107 -0.00107 -2.16476 D78 0.00179 0.00000 0.00000 -0.00097 -0.00097 0.00083 D79 2.03136 -0.00002 0.00000 -0.00124 -0.00124 2.03012 D80 2.09037 -0.00001 0.00000 -0.00116 -0.00116 2.08922 D81 -2.02733 0.00001 0.00000 -0.00105 -0.00105 -2.02838 D82 0.00223 -0.00002 0.00000 -0.00132 -0.00132 0.00091 D83 -0.01559 0.00001 0.00000 -0.00064 -0.00064 -0.01622 D84 3.12422 -0.00001 0.00000 -0.00131 -0.00131 3.12291 D85 0.01583 0.00000 0.00000 0.00047 0.00047 0.01631 D86 -3.12391 0.00001 0.00000 0.00111 0.00111 -3.12280 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007712 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-7.204408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596829 0.871117 0.087837 2 6 0 -0.558179 -0.524920 0.063854 3 1 0 -1.229753 1.422311 -0.622421 4 1 0 -1.160305 -1.085724 -0.665389 5 6 0 0.330814 1.540730 0.885033 6 1 0 0.458047 2.632156 0.798094 7 6 0 1.994825 0.957487 -0.380878 8 1 0 1.608188 1.602263 -1.173636 9 6 0 2.033952 -0.451891 -0.404389 10 1 0 1.683566 -1.090272 -1.218910 11 6 0 0.405943 -1.168937 0.838590 12 1 0 0.593509 -2.248042 0.714891 13 6 0 0.768919 0.936009 2.174119 14 1 0 1.772762 1.343436 2.473647 15 1 0 0.042488 1.272461 2.966173 16 6 0 0.810509 -0.585278 2.148247 17 1 0 1.835125 -0.947258 2.435523 18 1 0 0.103537 -0.987560 2.927101 19 6 0 3.189721 -0.868789 0.435375 20 6 0 3.126534 1.409674 0.473196 21 8 0 3.816603 0.280330 0.958456 22 8 0 3.684759 -1.939772 0.747830 23 8 0 3.561843 2.495484 0.821370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 H 1.099488 2.171105 0.000000 4 H 2.171193 1.099478 2.509364 0.000000 5 C 1.394426 2.394067 2.172972 3.394923 0.000000 6 H 2.172208 3.396904 2.516000 4.310856 1.102251 7 C 2.635114 2.985490 3.266850 3.769683 2.170630 8 H 2.643480 3.278633 2.896572 3.892062 2.423549 9 C 2.985572 2.635095 3.769872 3.266977 2.921271 10 H 3.279456 2.643960 3.893109 2.897242 3.630245 11 C 2.393951 1.394455 3.394793 2.173019 2.711106 12 H 3.396947 2.172414 4.310937 2.516350 3.801677 13 C 2.494404 2.889415 3.471572 3.983982 1.489754 14 H 3.395605 3.838117 4.313577 4.935306 2.154491 15 H 2.975672 3.466242 3.810388 4.493994 2.118076 16 C 2.889113 2.494322 3.983676 3.471469 2.519072 17 H 3.838296 3.395745 4.935520 4.313633 3.295005 18 H 3.465056 2.974909 4.492688 3.809582 3.257905 19 C 4.181628 3.781935 5.089187 4.492380 3.765810 20 C 3.781796 4.181785 4.491968 5.089242 2.828929 21 O 4.537112 4.537340 5.410083 5.410415 3.707387 22 O 5.164173 4.524616 6.110124 5.118714 4.835459 23 O 4.524510 5.164422 5.118166 6.110170 3.369741 6 7 8 9 10 6 H 0.000000 7 C 2.560503 0.000000 8 H 2.504241 1.092562 0.000000 9 C 3.666168 1.410117 2.234405 0.000000 10 H 4.407569 2.234389 2.693970 1.092586 0.000000 11 C 3.801665 2.921186 3.629600 2.170153 2.423183 12 H 4.882786 3.666034 4.406921 2.560042 2.503645 13 C 2.206128 2.833957 3.515072 3.189871 4.056480 14 H 2.489327 2.889045 3.660157 3.402133 4.423332 15 H 2.592687 3.887618 4.438266 4.277851 5.078440 16 C 3.506996 3.190486 4.056665 2.833823 3.514967 17 H 4.170099 3.403773 4.424657 2.889640 3.660369 18 H 4.214343 4.278189 5.078110 3.887450 4.438068 19 C 4.455359 2.330092 3.346082 1.488224 2.248159 20 C 2.953108 1.488180 2.248227 2.330090 3.345909 21 O 4.103254 2.360345 3.342218 2.360368 3.342053 22 O 5.596135 3.538922 4.533232 2.503310 2.931636 23 O 3.106891 2.503273 2.931665 3.538920 4.533024 11 12 13 14 15 11 C 0.000000 12 H 1.102248 0.000000 13 C 2.519163 3.506892 0.000000 14 H 3.294483 4.169241 1.124017 0.000000 15 H 3.258700 4.214953 1.126167 1.800408 0.000000 16 C 1.489809 2.205988 1.522074 2.179852 2.170265 17 H 2.154506 2.488819 2.179867 2.291860 2.902118 18 H 2.118071 2.592829 2.170214 2.902666 2.261182 19 C 2.828797 2.953097 3.484366 3.325096 4.571101 20 C 3.766213 4.455728 2.945479 2.416379 3.968010 21 O 3.707740 4.103696 3.346061 2.757405 4.388530 22 O 3.369430 3.106757 4.336650 4.172965 5.339066 23 O 4.836112 5.596729 3.473084 2.694076 4.299050 16 17 18 19 20 16 C 0.000000 17 H 1.124009 0.000000 18 H 1.126167 1.800463 0.000000 19 C 2.945329 2.416957 3.968291 0.000000 20 C 3.485628 3.327701 4.572405 2.279652 0.000000 21 O 3.346861 2.759521 4.389756 1.409634 1.409641 22 O 3.472339 2.693425 4.298963 1.220531 3.406733 23 O 4.338379 4.176065 5.340934 3.406728 1.220533 21 22 23 21 O 0.000000 22 O 2.233965 0.000000 23 O 2.233965 4.437568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.306373 -0.699440 -0.663283 2 6 0 2.306915 0.697338 -0.664153 3 1 0 2.914493 -1.256349 -1.390549 4 1 0 2.915457 1.253015 -1.391994 5 6 0 1.370246 -1.355856 0.134971 6 1 0 1.211121 -2.441692 0.032034 7 6 0 -0.292367 -0.705266 -1.099568 8 1 0 0.065903 -1.347429 -1.907627 9 6 0 -0.291917 0.704852 -1.099744 10 1 0 0.066128 1.346541 -1.908313 11 6 0 1.371189 1.355249 0.133391 12 1 0 1.212674 2.441093 0.029631 13 6 0 0.965631 -0.760497 1.439272 14 1 0 -0.045492 -1.144491 1.745201 15 1 0 1.692143 -1.130269 2.216253 16 6 0 0.966753 0.761577 1.438579 17 1 0 -0.043531 1.147368 1.744988 18 1 0 1.694537 1.130911 2.214578 19 6 0 -1.424804 1.140067 -0.238370 20 6 0 -1.425599 -1.139586 -0.238272 21 8 0 -2.077313 0.000494 0.274149 22 8 0 -1.885400 2.219204 0.097800 23 8 0 -1.887032 -2.218364 0.097909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200686 0.8807491 0.6753444 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5504488572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000577 -0.000119 -0.000492 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197956113E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9989 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 0.000025325 -0.000014949 0.000019535 2 6 0.000060451 0.000009768 0.000047659 3 1 -0.000000860 0.000003744 0.000003162 4 1 0.000001617 0.000003028 -0.000002598 5 6 -0.000023002 -0.000051788 -0.000052477 6 1 0.000008150 -0.000007102 0.000004838 7 6 -0.000020072 0.000002845 0.000031122 8 1 0.000004857 0.000002340 -0.000009730 9 6 0.000005785 -0.000020395 0.000004489 10 1 -0.000004878 0.000004036 -0.000004328 11 6 -0.000025529 0.000057958 0.000008512 12 1 -0.000010592 0.000005517 -0.000018432 13 6 -0.000002878 0.000008247 -0.000005923 14 1 0.000003629 0.000004059 -0.000006534 15 1 -0.000002437 -0.000004979 0.000001150 16 6 -0.000005283 -0.000008830 -0.000018097 17 1 0.000006008 0.000001140 -0.000007574 18 1 0.000002416 -0.000002111 0.000002528 19 6 -0.000005035 0.000022447 -0.000006555 20 6 -0.000004061 -0.000009541 -0.000008055 21 8 -0.000003429 -0.000003870 0.000000544 22 8 -0.000004753 -0.000001883 0.000007120 23 8 -0.000005428 0.000000320 0.000009641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060451 RMS 0.000017752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064144 RMS 0.000009894 Search for a saddle point. Step number 35 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07577 -0.00043 0.00344 0.00807 0.00821 Eigenvalues --- 0.01105 0.01213 0.01490 0.01853 0.02437 Eigenvalues --- 0.02491 0.02706 0.03015 0.03213 0.03390 Eigenvalues --- 0.03599 0.03708 0.03839 0.03891 0.04001 Eigenvalues --- 0.04172 0.04212 0.04325 0.04538 0.06338 Eigenvalues --- 0.06686 0.06773 0.07017 0.07260 0.08266 Eigenvalues --- 0.08452 0.10188 0.10238 0.10855 0.11150 Eigenvalues --- 0.13333 0.14994 0.16961 0.16982 0.24212 Eigenvalues --- 0.28284 0.29675 0.30305 0.31213 0.32235 Eigenvalues --- 0.32277 0.32332 0.33105 0.33448 0.34528 Eigenvalues --- 0.35859 0.36783 0.36939 0.37157 0.37698 Eigenvalues --- 0.39538 0.41250 0.48250 0.50532 0.59062 Eigenvalues --- 0.71973 1.18811 1.19623 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 R10 1 -0.59629 -0.57160 -0.13124 0.12846 0.12473 D7 D28 D65 D41 D40 1 -0.12312 0.12279 -0.12040 0.11197 -0.10727 RFO step: Lambda0=3.386617452D-09 Lambda=-4.26500578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09279898 RMS(Int)= 0.00299081 Iteration 2 RMS(Cart)= 0.00400734 RMS(Int)= 0.00098833 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00098833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00003 0.00000 -0.00552 -0.00474 2.63479 R2 2.07773 0.00000 0.00000 0.00014 0.00014 2.07787 R3 2.63508 -0.00005 0.00000 -0.00623 -0.00593 2.62915 R4 2.07771 0.00000 0.00000 0.00166 0.00166 2.07937 R5 2.63514 -0.00006 0.00000 -0.01241 -0.01197 2.62317 R6 2.08295 -0.00001 0.00000 -0.00071 -0.00071 2.08225 R7 4.10190 -0.00003 0.00000 -0.01474 -0.01503 4.08686 R8 2.81523 -0.00002 0.00000 0.00037 0.00048 2.81571 R9 2.06464 0.00001 0.00000 0.00253 0.00253 2.06718 R10 2.66474 -0.00002 0.00000 -0.00118 -0.00183 2.66290 R11 2.81225 -0.00001 0.00000 0.00201 0.00184 2.81409 R12 2.06469 0.00000 0.00000 -0.00162 -0.00162 2.06307 R13 4.10099 -0.00002 0.00000 0.02193 0.02184 4.12283 R14 2.81234 -0.00001 0.00000 -0.00540 -0.00528 2.80706 R15 2.08295 -0.00001 0.00000 0.00083 0.00083 2.08378 R16 2.81533 -0.00003 0.00000 -0.00561 -0.00586 2.80947 R17 2.12408 0.00000 0.00000 -0.00003 -0.00003 2.12405 R18 2.12815 0.00000 0.00000 -0.00006 -0.00006 2.12809 R19 2.87630 -0.00001 0.00000 0.00106 0.00089 2.87720 R20 2.12407 0.00000 0.00000 0.00182 0.00182 2.12588 R21 2.12815 0.00000 0.00000 -0.00005 -0.00005 2.12810 R22 2.66382 -0.00001 0.00000 -0.00071 -0.00054 2.66328 R23 2.30647 0.00000 0.00000 0.00038 0.00038 2.30685 R24 2.66384 0.00000 0.00000 -0.00046 -0.00048 2.66336 R25 2.30647 0.00000 0.00000 0.00036 0.00036 2.30683 A1 2.10121 0.00001 0.00000 0.00562 0.00587 2.10708 A2 2.06163 -0.00001 0.00000 -0.00657 -0.00731 2.05432 A3 2.10776 0.00000 0.00000 0.00199 0.00237 2.11013 A4 2.10137 -0.00001 0.00000 -0.00594 -0.00577 2.09560 A5 2.06143 0.00002 0.00000 0.00499 0.00431 2.06574 A6 2.10781 0.00000 0.00000 -0.00158 -0.00131 2.10650 A7 2.10272 0.00001 0.00000 0.00066 0.00099 2.10371 A8 1.61835 0.00001 0.00000 0.03048 0.02945 1.64780 A9 2.08910 0.00000 0.00000 -0.00191 -0.00188 2.08722 A10 1.70275 0.00000 0.00000 -0.01134 -0.00981 1.69294 A11 2.02221 -0.00001 0.00000 -0.00091 -0.00113 2.02108 A12 1.74176 -0.00001 0.00000 -0.01450 -0.01545 1.72631 A13 1.56410 0.00000 0.00000 -0.01984 -0.01764 1.54646 A14 1.87502 0.00000 0.00000 0.01307 0.00868 1.88370 A15 1.73821 -0.00001 0.00000 0.03769 0.03910 1.77730 A16 2.19884 0.00000 0.00000 -0.00002 -0.00012 2.19872 A17 2.10159 0.00000 0.00000 -0.00952 -0.00998 2.09161 A18 1.86728 0.00000 0.00000 -0.00406 -0.00357 1.86371 A19 2.19877 -0.00001 0.00000 -0.00168 -0.00163 2.19715 A20 1.87536 -0.00001 0.00000 -0.01786 -0.02249 1.85287 A21 1.86724 0.00000 0.00000 0.00374 0.00312 1.87036 A22 1.56416 0.00001 0.00000 0.02998 0.03174 1.59589 A23 2.10139 0.00001 0.00000 0.01838 0.01830 2.11969 A24 1.73843 -0.00001 0.00000 -0.05820 -0.05607 1.68236 A25 1.61867 0.00000 0.00000 -0.02882 -0.02975 1.58892 A26 2.10301 -0.00001 0.00000 -0.01264 -0.01268 2.09033 A27 2.08888 0.00001 0.00000 0.01695 0.01687 2.10575 A28 1.70272 -0.00001 0.00000 -0.00182 -0.00052 1.70220 A29 1.74197 0.00000 0.00000 0.00715 0.00623 1.74821 A30 2.02193 0.00000 0.00000 0.00503 0.00501 2.02694 A31 1.92419 -0.00001 0.00000 -0.00200 -0.00133 1.92287 A32 1.87299 0.00001 0.00000 0.00265 0.00288 1.87587 A33 1.98126 0.00000 0.00000 -0.00655 -0.00802 1.97324 A34 1.85498 0.00000 0.00000 0.00448 0.00425 1.85923 A35 1.92028 0.00001 0.00000 0.00404 0.00377 1.92405 A36 1.90518 0.00000 0.00000 -0.00195 -0.00081 1.90437 A37 1.98132 -0.00001 0.00000 0.00002 -0.00152 1.97980 A38 1.92416 0.00000 0.00000 -0.00159 -0.00126 1.92290 A39 1.87292 0.00001 0.00000 0.00437 0.00497 1.87789 A40 1.92031 0.00001 0.00000 -0.00174 -0.00178 1.91853 A41 1.90511 0.00000 0.00000 0.00195 0.00291 1.90801 A42 1.85507 0.00000 0.00000 -0.00300 -0.00324 1.85183 A43 1.90328 0.00000 0.00000 -0.00011 -0.00014 1.90314 A44 2.35357 0.00000 0.00000 -0.00054 -0.00053 2.35304 A45 2.02633 0.00000 0.00000 0.00066 0.00066 2.02699 A46 1.90329 0.00000 0.00000 0.00156 0.00114 1.90443 A47 2.35357 0.00000 0.00000 0.00026 0.00047 2.35404 A48 2.02632 0.00000 0.00000 -0.00181 -0.00161 2.02471 A49 1.88352 0.00000 0.00000 -0.00133 -0.00143 1.88209 D1 -0.00007 0.00000 0.00000 0.01060 0.01054 0.01047 D2 2.97311 0.00000 0.00000 -0.00634 -0.00705 2.96606 D3 -2.97317 0.00000 0.00000 0.00356 0.00408 -2.96910 D4 0.00001 0.00000 0.00000 -0.01337 -0.01351 -0.01350 D5 2.94902 0.00000 0.00000 -0.00373 -0.00427 2.94475 D6 1.19638 0.00000 0.00000 -0.00906 -0.01092 1.18546 D7 -0.59953 0.00000 0.00000 -0.01000 -0.01014 -0.60967 D8 -0.02342 0.00000 0.00000 -0.01116 -0.01109 -0.03451 D9 -1.77606 0.00000 0.00000 -0.01649 -0.01775 -1.79381 D10 2.71121 0.00000 0.00000 -0.01743 -0.01697 2.69425 D11 -1.19641 0.00000 0.00000 -0.01417 -0.01208 -1.20848 D12 -2.94925 0.00000 0.00000 0.00746 0.00793 -2.94133 D13 0.59991 0.00000 0.00000 -0.01996 -0.01996 0.57995 D14 1.77613 0.00000 0.00000 -0.03160 -0.03022 1.74591 D15 0.02328 0.00000 0.00000 -0.00997 -0.01022 0.01307 D16 -2.71075 0.00000 0.00000 -0.03739 -0.03810 -2.74885 D17 1.19506 0.00000 0.00000 0.12553 0.12604 1.32110 D18 -1.03654 0.00001 0.00000 0.13025 0.13110 -0.90544 D19 -2.97949 0.00001 0.00000 0.11552 0.11578 -2.86371 D20 -0.92087 0.00000 0.00000 0.12079 0.12098 -0.79989 D21 3.13071 0.00000 0.00000 0.12551 0.12604 -3.02643 D22 1.18776 0.00000 0.00000 0.11077 0.11073 1.29849 D23 -2.98037 0.00001 0.00000 0.12827 0.12821 -2.85216 D24 1.07121 0.00001 0.00000 0.13299 0.13327 1.20448 D25 -0.87174 0.00001 0.00000 0.11825 0.11796 -0.75379 D26 2.73669 0.00000 0.00000 0.06728 0.06672 2.80341 D27 -1.53340 0.00000 0.00000 0.07302 0.07267 -1.46073 D28 0.57324 0.00000 0.00000 0.06834 0.06867 0.64191 D29 -0.79373 0.00000 0.00000 0.06166 0.06160 -0.73213 D30 1.21936 0.00001 0.00000 0.06740 0.06756 1.28692 D31 -2.95718 0.00000 0.00000 0.06272 0.06355 -2.89363 D32 1.01128 -0.00001 0.00000 0.04054 0.04180 1.05308 D33 3.02438 0.00000 0.00000 0.04628 0.04775 3.07213 D34 -1.15217 -0.00001 0.00000 0.04160 0.04375 -1.10842 D35 1.79272 0.00000 0.00000 -0.12733 -0.12800 1.66472 D36 0.00050 -0.00001 0.00000 -0.15176 -0.15093 -0.15043 D37 -1.85293 0.00001 0.00000 -0.08051 -0.08072 -1.93364 D38 0.00082 0.00000 0.00000 -0.11164 -0.11157 -0.11076 D39 -1.79140 -0.00001 0.00000 -0.13607 -0.13451 -1.92591 D40 2.63835 0.00000 0.00000 -0.06482 -0.06429 2.57406 D41 -2.63740 -0.00001 0.00000 -0.08126 -0.08172 -2.71912 D42 1.85356 -0.00001 0.00000 -0.10569 -0.10465 1.74891 D43 0.00013 0.00000 0.00000 -0.03444 -0.03444 -0.03430 D44 1.93892 0.00000 0.00000 0.05064 0.04749 1.98640 D45 -1.20582 0.00000 0.00000 0.05625 0.05366 -1.15216 D46 -2.68202 0.00000 0.00000 0.04789 0.04768 -2.63434 D47 0.45643 0.00001 0.00000 0.05350 0.05385 0.51028 D48 -0.01012 0.00000 0.00000 0.02272 0.02327 0.01316 D49 3.12833 0.00001 0.00000 0.02833 0.02945 -3.12541 D50 1.03573 0.00000 0.00000 0.13252 0.13151 1.16724 D51 -3.13116 -0.00001 0.00000 0.11410 0.11340 -3.01777 D52 -1.07190 -0.00001 0.00000 0.12059 0.12001 -0.95189 D53 -1.19590 0.00000 0.00000 0.12677 0.12643 -1.06947 D54 0.92039 -0.00001 0.00000 0.10834 0.10832 1.02871 D55 2.97965 0.00000 0.00000 0.11484 0.11493 3.09458 D56 2.97883 -0.00001 0.00000 0.10768 0.10786 3.08670 D57 -1.18806 -0.00001 0.00000 0.08926 0.08975 -1.09831 D58 0.87120 -0.00001 0.00000 0.09575 0.09636 0.96756 D59 0.00989 0.00000 0.00000 0.03550 0.03496 0.04485 D60 -3.12858 -0.00001 0.00000 0.02798 0.02687 -3.10171 D61 2.68120 0.00000 0.00000 0.07255 0.07305 2.75425 D62 -0.45727 -0.00001 0.00000 0.06502 0.06497 -0.39230 D63 -1.93959 0.00001 0.00000 0.07687 0.07972 -1.85986 D64 1.20512 0.00000 0.00000 0.06934 0.07164 1.27677 D65 -0.57454 0.00001 0.00000 0.07906 0.07897 -0.49557 D66 -2.73804 0.00001 0.00000 0.08257 0.08339 -2.65465 D67 1.53200 0.00000 0.00000 0.08454 0.08512 1.61712 D68 1.15132 0.00001 0.00000 0.05383 0.05191 1.20323 D69 -1.01218 0.00001 0.00000 0.05734 0.05633 -0.95585 D70 -3.02533 0.00001 0.00000 0.05930 0.05806 -2.96726 D71 2.95633 0.00000 0.00000 0.05706 0.05620 3.01253 D72 0.79283 0.00000 0.00000 0.06057 0.06062 0.85345 D73 -1.22032 0.00000 0.00000 0.06254 0.06235 -1.15796 D74 0.00081 0.00000 0.00000 -0.09571 -0.09538 -0.09456 D75 2.16640 0.00000 0.00000 -0.09913 -0.09950 2.06690 D76 -2.08749 0.00000 0.00000 -0.10262 -0.10274 -2.19023 D77 -2.16476 0.00000 0.00000 -0.09139 -0.09065 -2.25541 D78 0.00083 0.00000 0.00000 -0.09481 -0.09477 -0.09395 D79 2.03012 0.00000 0.00000 -0.09830 -0.09801 1.93211 D80 2.08922 0.00000 0.00000 -0.09795 -0.09746 1.99176 D81 -2.02838 0.00000 0.00000 -0.10138 -0.10159 -2.12997 D82 0.00091 0.00000 0.00000 -0.10486 -0.10482 -0.10391 D83 -0.01622 0.00000 0.00000 -0.02115 -0.02015 -0.03637 D84 3.12291 0.00001 0.00000 -0.01521 -0.01377 3.10914 D85 0.01631 0.00000 0.00000 -0.00039 -0.00139 0.01492 D86 -3.12280 -0.00001 0.00000 -0.00482 -0.00626 -3.12906 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.404319 0.001800 NO RMS Displacement 0.092816 0.001200 NO Predicted change in Energy=-1.336589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612139 0.832643 0.062127 2 6 0 -0.535709 -0.559185 0.093206 3 1 0 -1.256169 1.343772 -0.667949 4 1 0 -1.115713 -1.159337 -0.623870 5 6 0 0.291932 1.547633 0.841310 6 1 0 0.400091 2.636980 0.715779 7 6 0 2.014355 0.974615 -0.334306 8 1 0 1.694448 1.686330 -1.100950 9 6 0 2.009792 -0.429381 -0.454608 10 1 0 1.596909 -0.998807 -1.289566 11 6 0 0.442677 -1.148336 0.882221 12 1 0 0.650831 -2.226567 0.782152 13 6 0 0.720149 1.001088 2.159657 14 1 0 1.678591 1.487757 2.488170 15 1 0 -0.062022 1.290993 2.916190 16 6 0 0.872889 -0.513773 2.156011 17 1 0 1.937902 -0.792250 2.387862 18 1 0 0.247944 -0.953266 2.983347 19 6 0 3.154349 -0.941317 0.341894 20 6 0 3.137405 1.324277 0.578969 21 8 0 3.794649 0.142372 0.975843 22 8 0 3.628883 -2.045686 0.554898 23 8 0 3.584534 2.364457 1.035326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394271 0.000000 3 H 1.099563 2.172479 0.000000 4 H 2.166140 1.100357 2.507434 0.000000 5 C 1.391287 2.383974 2.171643 3.384657 0.000000 6 H 2.169678 3.388037 2.516006 4.301668 1.101877 7 C 2.660035 3.006350 3.308160 3.799332 2.162675 8 H 2.720638 3.382596 3.001829 4.027708 2.399721 9 C 2.955374 2.607015 3.722376 3.214073 2.922162 10 H 3.171935 2.579416 3.743546 2.797720 3.567626 11 C 2.389449 1.388122 3.391122 2.167259 2.700491 12 H 3.387077 2.159325 4.299623 2.497309 3.791688 13 C 2.490582 2.877821 3.466788 3.973142 1.490008 14 H 3.400339 3.850838 4.312149 4.949751 2.153731 15 H 2.942515 3.408340 3.778204 4.432427 2.120443 16 C 2.898706 2.498274 3.994760 3.478366 2.513036 17 H 3.814712 3.382087 4.909446 4.304631 3.252091 18 H 3.530260 3.020319 4.568446 3.861870 3.293138 19 C 4.172725 3.718118 5.068933 4.383339 3.825928 20 C 3.816792 4.156340 4.567129 5.069928 2.866257 21 O 4.553145 4.474733 5.445748 5.325897 3.776492 22 O 5.149161 4.445972 6.070214 4.968530 4.912150 23 O 4.572268 5.139230 5.232145 6.104292 3.397951 6 7 8 9 10 6 H 0.000000 7 C 2.544010 0.000000 8 H 2.424789 1.093903 0.000000 9 C 3.655614 1.409148 2.234599 0.000000 10 H 4.321195 2.231855 2.693520 1.091729 0.000000 11 C 3.789213 2.908097 3.679026 2.181710 2.463994 12 H 4.870458 3.654209 4.466092 2.570259 2.587368 13 C 2.205304 2.809897 3.471365 3.247122 4.082331 14 H 2.469139 2.888325 3.594644 3.527755 4.523380 15 H 2.620504 3.870034 4.402147 4.314439 5.067901 16 C 3.496435 3.117679 4.015372 2.848684 3.554077 17 H 4.113435 3.246206 4.286542 2.866440 3.698975 18 H 4.249103 4.224186 5.073591 3.898474 4.481023 19 C 4.530998 2.329727 3.334313 1.485431 2.256233 20 C 3.038881 1.489152 2.243955 2.327038 3.355781 21 O 4.220632 2.361899 3.332825 2.357712 3.356252 22 O 5.690197 3.538304 4.517944 2.500600 2.937162 23 O 3.212018 2.504599 2.931887 3.536276 4.546132 11 12 13 14 15 11 C 0.000000 12 H 1.102689 0.000000 13 C 2.515723 3.509998 0.000000 14 H 3.324988 4.214617 1.124001 0.000000 15 H 3.215911 4.175585 1.126135 1.803233 0.000000 16 C 1.486705 2.206912 1.522547 2.183028 2.170049 17 H 2.151615 2.508410 2.179693 2.296897 2.935767 18 H 2.119128 2.574660 2.172773 2.872376 2.266559 19 C 2.772720 2.848386 3.605902 3.561568 4.685644 20 C 3.669787 4.339680 2.906226 2.408301 3.962328 21 O 3.593106 3.941191 3.404609 2.928293 4.467460 22 O 3.326301 2.992182 4.507640 4.475087 5.507441 23 O 4.715339 5.454192 3.365649 2.551858 4.241149 16 17 18 19 20 16 C 0.000000 17 H 1.124970 0.000000 18 H 1.126141 1.799023 0.000000 19 C 2.945993 2.384942 3.927417 0.000000 20 C 3.315648 3.031598 4.395136 2.278027 0.000000 21 O 3.218696 2.512932 4.220144 1.409346 1.409390 22 O 3.536357 2.791106 4.303660 1.220731 3.405698 23 O 4.110129 3.808615 5.092632 3.405003 1.220722 21 22 23 21 O 0.000000 22 O 2.234339 0.000000 23 O 2.232790 4.436456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.369359 -0.413081 -0.734101 2 6 0 2.213456 0.957648 -0.532137 3 1 0 3.033463 -0.792623 -1.524008 4 1 0 2.749951 1.673810 -1.172504 5 6 0 1.516646 -1.269538 -0.044868 6 1 0 1.469843 -2.339804 -0.302694 7 6 0 -0.248921 -0.658620 -1.134234 8 1 0 0.102729 -1.251350 -1.983726 9 6 0 -0.326366 0.747404 -1.081344 10 1 0 0.043738 1.437781 -1.841788 11 6 0 1.211748 1.387763 0.327202 12 1 0 0.940890 2.456132 0.361063 13 6 0 1.072545 -0.914239 1.332324 14 1 0 0.147386 -1.492549 1.602539 15 1 0 1.878510 -1.248309 2.044362 16 6 0 0.833005 0.578179 1.515235 17 1 0 -0.243580 0.763556 1.783854 18 1 0 1.440906 0.948943 2.387694 19 6 0 -1.489441 1.090399 -0.223371 20 6 0 -1.339721 -1.182299 -0.266197 21 8 0 -2.059284 -0.098197 0.275402 22 8 0 -2.024213 2.130831 0.125488 23 8 0 -1.721215 -2.294794 0.060880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234617 0.8882433 0.6802274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3640710960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998597 -0.040177 0.002528 -0.034395 Ang= -6.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495999809618E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9989 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 -0.001430117 0.003578406 -0.000885038 2 6 -0.004502230 -0.001883482 -0.004090095 3 1 0.000237715 -0.000287139 -0.000209629 4 1 -0.000455360 -0.000289001 0.000526891 5 6 0.001130486 0.003867752 0.003177451 6 1 -0.000500834 0.000491582 0.000272444 7 6 0.001093555 0.000277504 -0.003158853 8 1 -0.000736297 -0.000512436 0.000505447 9 6 0.000679196 0.001957450 0.000156144 10 1 0.000738261 -0.000699925 0.000104420 11 6 0.001467972 -0.005538204 0.000375982 12 1 0.000801315 -0.000370951 0.000804161 13 6 -0.000130523 -0.000845174 -0.000182875 14 1 -0.000409725 -0.000355894 0.000588110 15 1 0.000161430 0.000275707 -0.000160047 16 6 0.000478205 0.000530235 0.002077460 17 1 -0.000478339 -0.000061323 0.000534191 18 1 -0.000222283 0.000296119 -0.000189394 19 6 0.000334220 -0.001910785 0.000523058 20 6 0.000431243 0.001019435 0.000403176 21 8 0.000996719 0.000310000 -0.000608433 22 8 0.000035770 0.000151498 -0.000036110 23 8 0.000279620 -0.000001373 -0.000528461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538204 RMS 0.001475486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005344441 RMS 0.000853493 Search for a saddle point. Step number 36 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 15 16 29 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07606 0.00196 0.00277 0.00807 0.00828 Eigenvalues --- 0.01135 0.01219 0.01490 0.01852 0.02435 Eigenvalues --- 0.02499 0.02705 0.03041 0.03220 0.03396 Eigenvalues --- 0.03636 0.03726 0.03845 0.03901 0.03986 Eigenvalues --- 0.04175 0.04196 0.04338 0.04596 0.06318 Eigenvalues --- 0.06684 0.06771 0.07021 0.07261 0.08330 Eigenvalues --- 0.08446 0.10151 0.10252 0.10849 0.11267 Eigenvalues --- 0.13318 0.14984 0.16934 0.16982 0.24212 Eigenvalues --- 0.28306 0.29673 0.30278 0.31225 0.32235 Eigenvalues --- 0.32275 0.32331 0.33104 0.33447 0.34515 Eigenvalues --- 0.35854 0.36783 0.36944 0.37162 0.37686 Eigenvalues --- 0.39532 0.41245 0.48307 0.50683 0.59048 Eigenvalues --- 0.72136 1.18811 1.19620 Eigenvectors required to have negative eigenvalues: R7 R13 D13 D10 R10 1 -0.59464 -0.57174 0.13025 -0.12962 0.12457 D28 D7 D65 D41 D61 1 0.12235 -0.12222 -0.12136 0.11582 -0.11232 RFO step: Lambda0=5.154530734D-05 Lambda=-1.29081562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05863318 RMS(Int)= 0.00119362 Iteration 2 RMS(Cart)= 0.00159048 RMS(Int)= 0.00041036 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00041036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 0.00401 0.00000 0.00444 0.00474 2.63953 R2 2.07787 -0.00013 0.00000 -0.00029 -0.00029 2.07758 R3 2.62915 0.00273 0.00000 0.00656 0.00660 2.63575 R4 2.07937 0.00005 0.00000 -0.00159 -0.00159 2.07778 R5 2.62317 0.00534 0.00000 0.01189 0.01213 2.63530 R6 2.08225 0.00041 0.00000 0.00053 0.00053 2.08277 R7 4.08686 0.00290 0.00000 0.00683 0.00666 4.09352 R8 2.81571 0.00107 0.00000 -0.00073 -0.00062 2.81509 R9 2.06718 -0.00047 0.00000 -0.00201 -0.00201 2.06517 R10 2.66290 0.00194 0.00000 0.00243 0.00219 2.66509 R11 2.81409 0.00085 0.00000 -0.00010 -0.00021 2.81387 R12 2.06307 0.00001 0.00000 0.00119 0.00119 2.06426 R13 4.12283 0.00256 0.00000 -0.01362 -0.01360 4.10924 R14 2.80706 0.00118 0.00000 0.00381 0.00391 2.81096 R15 2.08378 0.00044 0.00000 -0.00070 -0.00070 2.08308 R16 2.80947 0.00265 0.00000 0.00662 0.00645 2.81592 R17 2.12405 -0.00033 0.00000 -0.00044 -0.00044 2.12361 R18 2.12809 -0.00015 0.00000 0.00020 0.00020 2.12828 R19 2.87720 0.00115 0.00000 -0.00084 -0.00091 2.87629 R20 2.12588 -0.00033 0.00000 -0.00154 -0.00154 2.12435 R21 2.12810 -0.00013 0.00000 -0.00023 -0.00023 2.12787 R22 2.66328 0.00049 0.00000 0.00059 0.00068 2.66396 R23 2.30685 -0.00013 0.00000 -0.00043 -0.00043 2.30641 R24 2.66336 0.00034 0.00000 0.00025 0.00021 2.66357 R25 2.30683 -0.00010 0.00000 -0.00036 -0.00036 2.30647 A1 2.10708 -0.00059 0.00000 -0.00606 -0.00593 2.10114 A2 2.05432 0.00067 0.00000 0.00791 0.00755 2.06187 A3 2.11013 -0.00009 0.00000 -0.00232 -0.00213 2.10800 A4 2.09560 0.00092 0.00000 0.00577 0.00578 2.10138 A5 2.06574 -0.00139 0.00000 -0.00396 -0.00415 2.06159 A6 2.10650 0.00049 0.00000 0.00080 0.00083 2.10733 A7 2.10371 -0.00040 0.00000 -0.00218 -0.00198 2.10172 A8 1.64780 -0.00055 0.00000 -0.01900 -0.01940 1.62840 A9 2.08722 -0.00037 0.00000 -0.00295 -0.00289 2.08433 A10 1.69294 0.00032 0.00000 0.00862 0.00922 1.70216 A11 2.02108 0.00064 0.00000 0.00379 0.00358 2.02467 A12 1.72631 0.00055 0.00000 0.01438 0.01394 1.74025 A13 1.54646 -0.00039 0.00000 0.00935 0.01028 1.55674 A14 1.88370 0.00022 0.00000 -0.00243 -0.00418 1.87951 A15 1.77730 0.00054 0.00000 -0.02031 -0.01983 1.75747 A16 2.19872 0.00055 0.00000 0.00030 0.00018 2.19889 A17 2.09161 -0.00027 0.00000 0.00499 0.00480 2.09641 A18 1.86371 -0.00044 0.00000 0.00083 0.00120 1.86492 A19 2.19715 0.00062 0.00000 0.00183 0.00192 2.19906 A20 1.85287 0.00052 0.00000 0.01909 0.01715 1.87002 A21 1.87036 -0.00008 0.00000 -0.00059 -0.00104 1.86932 A22 1.59589 -0.00090 0.00000 -0.02478 -0.02407 1.57182 A23 2.11969 -0.00069 0.00000 -0.01465 -0.01463 2.10506 A24 1.68236 0.00075 0.00000 0.03906 0.03993 1.72229 A25 1.58892 -0.00018 0.00000 0.01955 0.01913 1.60806 A26 2.09033 0.00062 0.00000 0.01418 0.01405 2.10438 A27 2.10575 -0.00068 0.00000 -0.01369 -0.01367 2.09208 A28 1.70220 0.00040 0.00000 0.00216 0.00261 1.70481 A29 1.74821 0.00011 0.00000 -0.00415 -0.00447 1.74373 A30 2.02694 -0.00005 0.00000 -0.00679 -0.00678 2.02016 A31 1.92287 0.00032 0.00000 0.00256 0.00281 1.92568 A32 1.87587 -0.00055 0.00000 -0.00422 -0.00422 1.87165 A33 1.97324 0.00078 0.00000 0.00687 0.00646 1.97970 A34 1.85923 -0.00007 0.00000 -0.00291 -0.00297 1.85625 A35 1.92405 -0.00073 0.00000 -0.00278 -0.00302 1.92103 A36 1.90437 0.00021 0.00000 -0.00017 0.00030 1.90467 A37 1.97980 0.00060 0.00000 0.00378 0.00314 1.98294 A38 1.92290 0.00018 0.00000 -0.00050 -0.00041 1.92249 A39 1.87789 -0.00033 0.00000 -0.00355 -0.00326 1.87463 A40 1.91853 -0.00061 0.00000 0.00065 0.00066 1.91919 A41 1.90801 0.00010 0.00000 -0.00312 -0.00274 1.90527 A42 1.85183 0.00003 0.00000 0.00255 0.00245 1.85428 A43 1.90314 -0.00009 0.00000 -0.00058 -0.00052 1.90263 A44 2.35304 0.00012 0.00000 0.00096 0.00091 2.35395 A45 2.02699 -0.00003 0.00000 -0.00034 -0.00039 2.02660 A46 1.90443 0.00032 0.00000 0.00005 -0.00019 1.90424 A47 2.35404 -0.00023 0.00000 -0.00101 -0.00090 2.35315 A48 2.02471 -0.00009 0.00000 0.00097 0.00108 2.02579 A49 1.88209 0.00030 0.00000 0.00140 0.00135 1.88344 D1 0.01047 -0.00025 0.00000 -0.01294 -0.01298 -0.00252 D2 2.96606 -0.00007 0.00000 0.00279 0.00249 2.96856 D3 -2.96910 -0.00021 0.00000 -0.00949 -0.00933 -2.97843 D4 -0.01350 -0.00003 0.00000 0.00625 0.00615 -0.00735 D5 2.94475 0.00005 0.00000 0.00753 0.00736 2.95211 D6 1.18546 0.00009 0.00000 0.00949 0.00876 1.19422 D7 -0.60967 -0.00015 0.00000 0.00470 0.00465 -0.60503 D8 -0.03451 0.00013 0.00000 0.01135 0.01139 -0.02312 D9 -1.79381 0.00017 0.00000 0.01331 0.01279 -1.78101 D10 2.69425 -0.00007 0.00000 0.00852 0.00868 2.70293 D11 -1.20848 0.00018 0.00000 0.00986 0.01074 -1.19774 D12 -2.94133 -0.00024 0.00000 -0.00561 -0.00547 -2.94680 D13 0.57995 0.00010 0.00000 0.01489 0.01490 0.59484 D14 1.74591 0.00041 0.00000 0.02624 0.02682 1.77273 D15 0.01307 -0.00002 0.00000 0.01077 0.01061 0.02367 D16 -2.74885 0.00033 0.00000 0.03127 0.03098 -2.71787 D17 1.32110 -0.00057 0.00000 -0.07995 -0.07966 1.24144 D18 -0.90544 -0.00105 0.00000 -0.08338 -0.08294 -0.98838 D19 -2.86371 -0.00088 0.00000 -0.07460 -0.07437 -2.93807 D20 -0.79989 -0.00010 0.00000 -0.07552 -0.07539 -0.87528 D21 -3.02643 -0.00059 0.00000 -0.07896 -0.07867 -3.10509 D22 1.29849 -0.00041 0.00000 -0.07017 -0.07009 1.22840 D23 -2.85216 -0.00096 0.00000 -0.08469 -0.08466 -2.93682 D24 1.20448 -0.00145 0.00000 -0.08812 -0.08793 1.11654 D25 -0.75379 -0.00128 0.00000 -0.07934 -0.07936 -0.83315 D26 2.80341 0.00017 0.00000 -0.03471 -0.03488 2.76852 D27 -1.46073 -0.00005 0.00000 -0.03917 -0.03930 -1.50003 D28 0.64191 0.00032 0.00000 -0.03802 -0.03782 0.60409 D29 -0.73213 -0.00025 0.00000 -0.03868 -0.03868 -0.77081 D30 1.28692 -0.00047 0.00000 -0.04315 -0.04309 1.24383 D31 -2.89363 -0.00010 0.00000 -0.04200 -0.04161 -2.93524 D32 1.05308 0.00058 0.00000 -0.02023 -0.01965 1.03343 D33 3.07213 0.00035 0.00000 -0.02470 -0.02406 3.04806 D34 -1.10842 0.00073 0.00000 -0.02354 -0.02259 -1.13101 D35 1.66472 0.00018 0.00000 0.07952 0.07934 1.74406 D36 -0.15043 0.00065 0.00000 0.09583 0.09631 -0.05412 D37 -1.93364 -0.00035 0.00000 0.04555 0.04554 -1.88811 D38 -0.11076 0.00025 0.00000 0.06894 0.06901 -0.04175 D39 -1.92591 0.00072 0.00000 0.08525 0.08598 -1.83993 D40 2.57406 -0.00028 0.00000 0.03497 0.03520 2.60926 D41 -2.71912 0.00069 0.00000 0.05579 0.05564 -2.66348 D42 1.74891 0.00116 0.00000 0.07210 0.07261 1.82152 D43 -0.03430 0.00016 0.00000 0.02182 0.02184 -0.01247 D44 1.98640 0.00034 0.00000 -0.02375 -0.02501 1.96139 D45 -1.15216 -0.00011 0.00000 -0.03152 -0.03257 -1.18473 D46 -2.63434 0.00013 0.00000 -0.02347 -0.02350 -2.65784 D47 0.51028 -0.00031 0.00000 -0.03124 -0.03106 0.47922 D48 0.01316 0.00003 0.00000 -0.01289 -0.01267 0.00049 D49 -3.12541 -0.00042 0.00000 -0.02066 -0.02023 3.13754 D50 1.16724 -0.00011 0.00000 -0.08372 -0.08412 1.08312 D51 -3.01777 0.00053 0.00000 -0.06595 -0.06628 -3.08405 D52 -0.95189 0.00062 0.00000 -0.07348 -0.07376 -1.02565 D53 -1.06947 -0.00056 0.00000 -0.08103 -0.08109 -1.15056 D54 1.02871 0.00007 0.00000 -0.06326 -0.06325 0.96546 D55 3.09458 0.00016 0.00000 -0.07078 -0.07073 3.02386 D56 3.08670 0.00019 0.00000 -0.06644 -0.06618 3.02052 D57 -1.09831 0.00083 0.00000 -0.04866 -0.04834 -1.14665 D58 0.96756 0.00091 0.00000 -0.05619 -0.05582 0.91175 D59 0.04485 -0.00029 0.00000 -0.02402 -0.02426 0.02059 D60 -3.10171 0.00030 0.00000 -0.01485 -0.01531 -3.11702 D61 2.75425 -0.00039 0.00000 -0.05116 -0.05089 2.70336 D62 -0.39230 0.00020 0.00000 -0.04199 -0.04194 -0.43425 D63 -1.85986 -0.00111 0.00000 -0.05862 -0.05751 -1.91737 D64 1.27677 -0.00052 0.00000 -0.04944 -0.04856 1.22821 D65 -0.49557 -0.00057 0.00000 -0.04853 -0.04852 -0.54409 D66 -2.65465 -0.00034 0.00000 -0.05176 -0.05138 -2.70603 D67 1.61712 -0.00029 0.00000 -0.05254 -0.05227 1.56486 D68 1.20323 -0.00089 0.00000 -0.03135 -0.03210 1.17113 D69 -0.95585 -0.00066 0.00000 -0.03458 -0.03496 -0.99081 D70 -2.96726 -0.00061 0.00000 -0.03537 -0.03585 -3.00311 D71 3.01253 -0.00038 0.00000 -0.03320 -0.03357 2.97896 D72 0.85345 -0.00016 0.00000 -0.03643 -0.03642 0.81703 D73 -1.15796 -0.00010 0.00000 -0.03721 -0.03731 -1.19527 D74 -0.09456 0.00011 0.00000 0.05439 0.05459 -0.03997 D75 2.06690 0.00031 0.00000 0.05698 0.05686 2.12376 D76 -2.19023 0.00006 0.00000 0.05863 0.05861 -2.13162 D77 -2.25541 -0.00032 0.00000 0.04814 0.04848 -2.20693 D78 -0.09395 -0.00011 0.00000 0.05073 0.05075 -0.04320 D79 1.93211 -0.00037 0.00000 0.05238 0.05250 1.98461 D80 1.99176 0.00006 0.00000 0.05336 0.05362 2.04538 D81 -2.12997 0.00026 0.00000 0.05594 0.05589 -2.07408 D82 -0.10391 0.00001 0.00000 0.05759 0.05764 -0.04627 D83 -0.03637 0.00030 0.00000 0.01576 0.01616 -0.02021 D84 3.10914 -0.00017 0.00000 0.00851 0.00909 3.11824 D85 0.01492 -0.00020 0.00000 -0.00210 -0.00249 0.01242 D86 -3.12906 0.00015 0.00000 0.00402 0.00347 -3.12559 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.268705 0.001800 NO RMS Displacement 0.058581 0.001200 NO Predicted change in Energy=-7.576519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601118 0.857924 0.077782 2 6 0 -0.552494 -0.538003 0.073582 3 1 0 -1.236697 1.394405 -0.641194 4 1 0 -1.151131 -1.113420 -0.647154 5 6 0 0.318248 1.545705 0.869698 6 1 0 0.435109 2.637021 0.769111 7 6 0 2.002851 0.965210 -0.362195 8 1 0 1.640551 1.634844 -1.146177 9 6 0 2.025453 -0.443693 -0.420867 10 1 0 1.650404 -1.058163 -1.242462 11 6 0 0.418405 -1.164220 0.854577 12 1 0 0.615923 -2.243150 0.745040 13 6 0 0.745283 0.960312 2.171275 14 1 0 1.729504 1.397690 2.491993 15 1 0 -0.009888 1.278195 2.943986 16 6 0 0.830364 -0.559259 2.152562 17 1 0 1.871285 -0.888682 2.420317 18 1 0 0.153058 -0.977243 2.949097 19 6 0 3.181941 -0.897137 0.397408 20 6 0 3.137606 1.379253 0.508514 21 8 0 3.819303 0.229490 0.955763 22 8 0 3.671540 -1.981413 0.669920 23 8 0 3.581079 2.449347 0.893133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396780 0.000000 3 H 1.099409 2.171000 0.000000 4 H 2.171231 1.099514 2.509291 0.000000 5 C 1.394778 2.394541 2.173371 3.395712 0.000000 6 H 2.171840 3.397042 2.515550 4.311354 1.102155 7 C 2.643056 2.996554 3.279744 3.788073 2.166200 8 H 2.669600 3.319416 2.931105 3.949109 2.412506 9 C 2.973505 2.626630 3.750836 3.254293 2.921953 10 H 3.237868 2.618262 3.835619 2.864619 3.607768 11 C 2.394140 1.394542 3.394593 2.172837 2.711817 12 H 3.397511 2.173380 4.311108 2.517335 3.802574 13 C 2.491182 2.886085 3.467948 3.979986 1.489679 14 H 3.398759 3.847484 4.314536 4.945501 2.155317 15 H 2.956570 3.439799 3.791053 4.463020 2.117051 16 C 2.891758 2.496980 3.986806 3.474454 2.517712 17 H 3.827646 3.391879 4.923910 4.312178 3.277587 18 H 3.490138 2.993212 4.521761 3.827855 3.273599 19 C 4.182575 3.765613 5.084705 4.462443 3.793583 20 C 3.799391 4.181133 4.522896 5.093353 2.847269 21 O 4.550374 4.525472 5.428668 5.392398 3.741285 22 O 5.164113 4.503500 6.099669 5.074076 4.870835 23 O 4.548428 5.165496 5.165078 6.120425 3.385733 6 7 8 9 10 6 H 0.000000 7 C 2.555899 0.000000 8 H 2.475031 1.092840 0.000000 9 C 3.665521 1.410305 2.234847 0.000000 10 H 4.379241 2.234530 2.694746 1.092361 0.000000 11 C 3.802238 2.919841 3.651221 2.174516 2.434469 12 H 4.883578 3.666484 4.434569 2.565961 2.534661 13 C 2.207628 2.828421 3.501711 3.213918 4.067811 14 H 2.485904 2.899681 3.646976 3.458762 4.470305 15 H 2.602789 3.883286 4.424995 4.292988 5.073607 16 C 3.505192 3.165870 4.043782 2.839742 3.528110 17 H 4.149658 3.346131 4.375077 2.879949 3.673344 18 H 4.230224 4.261397 5.080049 3.891940 4.451714 19 C 4.491494 2.331434 3.342075 1.487498 2.249602 20 C 2.992220 1.489038 2.245997 2.328898 3.349430 21 O 4.157381 2.361736 3.337683 2.359276 3.345798 22 O 5.640413 3.540109 4.527741 2.502799 2.931652 23 O 3.154002 2.503860 2.930503 3.537831 4.537720 11 12 13 14 15 11 C 0.000000 12 H 1.102316 0.000000 13 C 2.520750 3.508995 0.000000 14 H 3.311117 4.188988 1.123766 0.000000 15 H 3.242600 4.198437 1.126240 1.801128 0.000000 16 C 1.490119 2.205129 1.522066 2.180210 2.169934 17 H 2.153676 2.493405 2.179147 2.291885 2.916916 18 H 2.119524 2.583531 2.170221 2.886942 2.261322 19 C 2.813799 2.918397 3.540342 3.429737 4.626543 20 C 3.739394 4.420026 2.943382 2.432547 3.981012 21 O 3.676788 4.052159 3.385435 2.844637 4.440216 22 O 3.359283 3.067725 4.412572 4.302301 5.417502 23 O 4.802276 5.552801 3.448566 2.662830 4.297981 16 17 18 19 20 16 C 0.000000 17 H 1.124157 0.000000 18 H 1.126021 1.799932 0.000000 19 C 2.953750 2.410404 3.961271 0.000000 20 C 3.432796 3.225227 4.518523 2.279531 0.000000 21 O 3.314846 2.681417 4.344069 1.409709 1.409503 22 O 3.506141 2.738405 4.310767 1.220502 3.406643 23 O 4.266650 4.049459 5.264963 3.406466 1.220533 21 22 23 21 O 0.000000 22 O 2.234196 0.000000 23 O 2.233481 4.437301 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.330647 -0.599070 -0.699772 2 6 0 2.278673 0.794811 -0.626374 3 1 0 2.957065 -1.093155 -1.456198 4 1 0 2.865504 1.410913 -1.322779 5 6 0 1.424411 -1.332293 0.066080 6 1 0 1.308688 -2.416780 -0.092796 7 6 0 -0.279131 -0.690174 -1.107823 8 1 0 0.073415 -1.314492 -1.932589 9 6 0 -0.305900 0.719744 -1.088466 10 1 0 0.055821 1.379688 -1.880226 11 6 0 1.317652 1.374026 0.201693 12 1 0 1.116032 2.456722 0.154585 13 6 0 1.014793 -0.820785 1.403883 14 1 0 0.036331 -1.278253 1.714019 15 1 0 1.781768 -1.178342 2.147065 16 6 0 0.925866 0.697236 1.470123 17 1 0 -0.111863 1.008141 1.770430 18 1 0 1.613591 1.072870 2.278737 19 6 0 -1.451545 1.123812 -0.230050 20 6 0 -1.400243 -1.155092 -0.245157 21 8 0 -2.078136 -0.033844 0.274423 22 8 0 -1.939724 2.189896 0.108730 23 8 0 -1.835602 -2.246127 0.086213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203690 0.8800305 0.6748702 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5023630092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.025697 -0.002799 0.022216 Ang= 3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503339476538E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 -0.000027758 -0.000038558 -0.000113462 2 6 0.000226173 0.000082529 0.000293502 3 1 0.000026794 0.000008308 -0.000057936 4 1 -0.000029800 -0.000003527 0.000030130 5 6 -0.000008505 -0.000220202 0.000034960 6 1 0.000050990 -0.000010721 0.000155328 7 6 0.000233563 -0.000028210 -0.000266067 8 1 -0.000301348 -0.000140997 0.000010878 9 6 -0.000265842 -0.000048711 0.000464566 10 1 0.000268383 -0.000062594 -0.000059805 11 6 -0.000064150 0.000408510 -0.000148271 12 1 -0.000050020 0.000052094 -0.000180743 13 6 -0.000003487 -0.000109273 -0.000038980 14 1 0.000085722 -0.000017097 -0.000129722 15 1 0.000087139 0.000069247 0.000083878 16 6 0.000053158 -0.000195960 -0.000139678 17 1 -0.000002436 -0.000066291 0.000086231 18 1 -0.000105532 0.000012553 -0.000070344 19 6 -0.000010233 0.000156033 -0.000020203 20 6 -0.000062933 0.000151658 -0.000022395 21 8 -0.000027765 0.000015869 -0.000002962 22 8 -0.000078191 -0.000050136 0.000105891 23 8 0.000006079 0.000035477 -0.000014798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464566 RMS 0.000137203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286926 RMS 0.000071470 Search for a saddle point. Step number 37 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 7 8 9 10 11 12 14 15 16 21 22 23 26 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07697 0.00162 0.00347 0.00768 0.00868 Eigenvalues --- 0.01134 0.01215 0.01496 0.01837 0.02427 Eigenvalues --- 0.02497 0.02710 0.03045 0.03235 0.03386 Eigenvalues --- 0.03638 0.03734 0.03849 0.03898 0.03999 Eigenvalues --- 0.04176 0.04221 0.04355 0.04602 0.06361 Eigenvalues --- 0.06684 0.06790 0.07021 0.07260 0.08327 Eigenvalues --- 0.08481 0.10198 0.10246 0.10868 0.11248 Eigenvalues --- 0.13335 0.15004 0.16967 0.16996 0.24286 Eigenvalues --- 0.28328 0.29675 0.30301 0.31250 0.32235 Eigenvalues --- 0.32282 0.32333 0.33106 0.33451 0.34534 Eigenvalues --- 0.35883 0.36788 0.36956 0.37212 0.37780 Eigenvalues --- 0.39550 0.41251 0.48341 0.50841 0.59120 Eigenvalues --- 0.72278 1.18811 1.19622 Eigenvectors required to have negative eigenvalues: R7 R13 D13 D10 R10 1 -0.59358 -0.57412 0.13145 -0.12835 0.12582 D65 D7 D28 D41 D61 1 -0.12339 -0.12197 0.12164 0.11465 -0.11015 RFO step: Lambda0=2.411557567D-07 Lambda=-1.98584871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03911128 RMS(Int)= 0.00053186 Iteration 2 RMS(Cart)= 0.00070839 RMS(Int)= 0.00016731 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00016 0.00000 -0.00071 -0.00060 2.63893 R2 2.07758 0.00003 0.00000 0.00023 0.00023 2.07781 R3 2.63575 -0.00003 0.00000 -0.00124 -0.00118 2.63457 R4 2.07778 0.00000 0.00000 0.00012 0.00012 2.07790 R5 2.63530 -0.00029 0.00000 -0.00194 -0.00189 2.63341 R6 2.08277 -0.00002 0.00000 0.00024 0.00024 2.08301 R7 4.09352 -0.00015 0.00000 0.00813 0.00811 4.10163 R8 2.81509 -0.00004 0.00000 0.00045 0.00043 2.81552 R9 2.06517 0.00001 0.00000 -0.00055 -0.00055 2.06462 R10 2.66509 -0.00015 0.00000 -0.00045 -0.00056 2.66453 R11 2.81387 -0.00006 0.00000 -0.00218 -0.00217 2.81171 R12 2.06426 -0.00001 0.00000 0.00025 0.00025 2.06451 R13 4.10924 -0.00021 0.00000 -0.00857 -0.00860 4.10064 R14 2.81096 -0.00006 0.00000 0.00141 0.00139 2.81236 R15 2.08308 -0.00004 0.00000 -0.00007 -0.00007 2.08300 R16 2.81592 -0.00022 0.00000 -0.00208 -0.00207 2.81384 R17 2.12361 0.00003 0.00000 0.00069 0.00069 2.12430 R18 2.12828 0.00002 0.00000 -0.00015 -0.00015 2.12813 R19 2.87629 -0.00004 0.00000 0.00023 0.00022 2.87651 R20 2.12435 0.00004 0.00000 -0.00004 -0.00004 2.12430 R21 2.12787 0.00001 0.00000 0.00038 0.00038 2.12825 R22 2.66396 0.00005 0.00000 -0.00024 -0.00025 2.66372 R23 2.30641 0.00004 0.00000 0.00014 0.00014 2.30656 R24 2.66357 0.00001 0.00000 0.00006 0.00007 2.66364 R25 2.30647 0.00003 0.00000 0.00004 0.00004 2.30651 A1 2.10114 0.00004 0.00000 0.00092 0.00095 2.10210 A2 2.06187 -0.00008 0.00000 -0.00192 -0.00204 2.05983 A3 2.10800 0.00004 0.00000 0.00033 0.00038 2.10839 A4 2.10138 -0.00003 0.00000 -0.00065 -0.00061 2.10077 A5 2.06159 0.00006 0.00000 0.00054 0.00042 2.06201 A6 2.10733 -0.00003 0.00000 0.00026 0.00032 2.10765 A7 2.10172 0.00000 0.00000 0.00137 0.00136 2.10309 A8 1.62840 0.00004 0.00000 -0.01070 -0.01085 1.61756 A9 2.08433 0.00004 0.00000 0.00653 0.00652 2.09085 A10 1.70216 -0.00001 0.00000 -0.00135 -0.00109 1.70107 A11 2.02467 -0.00003 0.00000 -0.00385 -0.00385 2.02082 A12 1.74025 -0.00005 0.00000 0.00237 0.00220 1.74245 A13 1.55674 0.00006 0.00000 0.00912 0.00947 1.56621 A14 1.87951 -0.00004 0.00000 -0.00425 -0.00503 1.87448 A15 1.75747 -0.00013 0.00000 -0.02694 -0.02659 1.73088 A16 2.19889 -0.00006 0.00000 -0.00063 -0.00066 2.19824 A17 2.09641 0.00002 0.00000 0.00746 0.00738 2.10380 A18 1.86492 0.00009 0.00000 0.00342 0.00336 1.86827 A19 2.19906 -0.00003 0.00000 -0.00011 -0.00010 2.19896 A20 1.87002 0.00002 0.00000 0.00554 0.00481 1.87482 A21 1.86932 0.00000 0.00000 -0.00309 -0.00305 1.86627 A22 1.57182 0.00002 0.00000 -0.00822 -0.00789 1.56393 A23 2.10506 0.00003 0.00000 -0.00248 -0.00256 2.10250 A24 1.72229 -0.00003 0.00000 0.01613 0.01642 1.73871 A25 1.60806 0.00008 0.00000 0.01272 0.01259 1.62064 A26 2.10438 -0.00004 0.00000 -0.00403 -0.00399 2.10039 A27 2.09208 0.00008 0.00000 -0.00136 -0.00138 2.09070 A28 1.70481 -0.00002 0.00000 -0.00431 -0.00403 1.70078 A29 1.74373 -0.00007 0.00000 -0.00331 -0.00350 1.74024 A30 2.02016 -0.00003 0.00000 0.00319 0.00318 2.02333 A31 1.92568 -0.00001 0.00000 -0.00202 -0.00195 1.92373 A32 1.87165 0.00002 0.00000 0.00154 0.00164 1.87329 A33 1.97970 -0.00006 0.00000 0.00140 0.00111 1.98081 A34 1.85625 -0.00001 0.00000 -0.00112 -0.00116 1.85509 A35 1.92103 0.00005 0.00000 -0.00070 -0.00069 1.92034 A36 1.90467 0.00001 0.00000 0.00085 0.00101 1.90568 A37 1.98294 -0.00002 0.00000 -0.00253 -0.00280 1.98013 A38 1.92249 -0.00002 0.00000 0.00212 0.00223 1.92473 A39 1.87463 -0.00001 0.00000 -0.00153 -0.00148 1.87316 A40 1.91919 0.00004 0.00000 0.00139 0.00137 1.92056 A41 1.90527 0.00000 0.00000 0.00024 0.00042 1.90570 A42 1.85428 0.00000 0.00000 0.00041 0.00037 1.85465 A43 1.90263 -0.00002 0.00000 0.00115 0.00110 1.90373 A44 2.35395 -0.00001 0.00000 -0.00069 -0.00067 2.35328 A45 2.02660 0.00003 0.00000 -0.00045 -0.00043 2.02617 A46 1.90424 -0.00007 0.00000 -0.00143 -0.00144 1.90280 A47 2.35315 0.00001 0.00000 0.00063 0.00063 2.35378 A48 2.02579 0.00006 0.00000 0.00082 0.00082 2.02661 A49 1.88344 0.00001 0.00000 0.00007 0.00005 1.88348 D1 -0.00252 -0.00002 0.00000 0.00200 0.00200 -0.00052 D2 2.96856 -0.00001 0.00000 0.00299 0.00287 2.97143 D3 -2.97843 0.00000 0.00000 0.00653 0.00665 -2.97178 D4 -0.00735 0.00001 0.00000 0.00752 0.00753 0.00018 D5 2.95211 0.00000 0.00000 -0.00411 -0.00425 2.94786 D6 1.19422 0.00000 0.00000 0.00375 0.00340 1.19761 D7 -0.60503 0.00003 0.00000 0.00609 0.00608 -0.59895 D8 -0.02312 0.00002 0.00000 0.00038 0.00036 -0.02275 D9 -1.78101 0.00002 0.00000 0.00823 0.00801 -1.77300 D10 2.70293 0.00005 0.00000 0.01057 0.01069 2.71362 D11 -1.19774 0.00003 0.00000 0.00142 0.00174 -1.19600 D12 -2.94680 0.00001 0.00000 -0.00068 -0.00057 -2.94736 D13 0.59484 0.00001 0.00000 0.00493 0.00495 0.59979 D14 1.77273 0.00004 0.00000 0.00232 0.00253 1.77525 D15 0.02367 0.00002 0.00000 0.00022 0.00022 0.02389 D16 -2.71787 0.00001 0.00000 0.00583 0.00573 -2.71214 D17 1.24144 -0.00013 0.00000 -0.05372 -0.05367 1.18776 D18 -0.98838 -0.00008 0.00000 -0.05564 -0.05551 -1.04389 D19 -2.93807 -0.00011 0.00000 -0.04673 -0.04675 -2.98483 D20 -0.87528 -0.00013 0.00000 -0.05289 -0.05290 -0.92817 D21 -3.10509 -0.00008 0.00000 -0.05481 -0.05474 3.12336 D22 1.22840 -0.00011 0.00000 -0.04590 -0.04597 1.18242 D23 -2.93682 -0.00009 0.00000 -0.04909 -0.04912 -2.98595 D24 1.11654 -0.00004 0.00000 -0.05101 -0.05096 1.06558 D25 -0.83315 -0.00007 0.00000 -0.04210 -0.04220 -0.87535 D26 2.76852 -0.00005 0.00000 -0.03304 -0.03317 2.73536 D27 -1.50003 -0.00005 0.00000 -0.03456 -0.03465 -1.53467 D28 0.60409 -0.00006 0.00000 -0.03159 -0.03157 0.57251 D29 -0.77081 -0.00002 0.00000 -0.02221 -0.02224 -0.79305 D30 1.24383 -0.00002 0.00000 -0.02373 -0.02372 1.22011 D31 -2.93524 -0.00003 0.00000 -0.02075 -0.02065 -2.95589 D32 1.03343 -0.00008 0.00000 -0.02360 -0.02342 1.01000 D33 3.04806 -0.00008 0.00000 -0.02512 -0.02491 3.02316 D34 -1.13101 -0.00009 0.00000 -0.02214 -0.02183 -1.15284 D35 1.74406 0.00014 0.00000 0.05549 0.05529 1.79935 D36 -0.05412 0.00011 0.00000 0.06193 0.06189 0.00778 D37 -1.88811 0.00013 0.00000 0.04287 0.04275 -1.84535 D38 -0.04175 0.00012 0.00000 0.04715 0.04713 0.00538 D39 -1.83993 0.00009 0.00000 0.05359 0.05374 -1.78619 D40 2.60926 0.00011 0.00000 0.03453 0.03460 2.64387 D41 -2.66348 0.00001 0.00000 0.02475 0.02466 -2.63883 D42 1.82152 -0.00002 0.00000 0.03119 0.03127 1.85279 D43 -0.01247 0.00000 0.00000 0.01213 0.01213 -0.00034 D44 1.96139 -0.00007 0.00000 -0.02670 -0.02721 1.93419 D45 -1.18473 -0.00004 0.00000 -0.02288 -0.02328 -1.20802 D46 -2.65784 -0.00007 0.00000 -0.03027 -0.03038 -2.68822 D47 0.47922 -0.00004 0.00000 -0.02645 -0.02646 0.45276 D48 0.00049 0.00000 0.00000 -0.01225 -0.01215 -0.01167 D49 3.13754 0.00003 0.00000 -0.00843 -0.00823 3.12932 D50 1.08312 -0.00010 0.00000 -0.05352 -0.05364 1.02948 D51 -3.08405 -0.00013 0.00000 -0.05586 -0.05594 -3.13999 D52 -1.02565 -0.00019 0.00000 -0.05451 -0.05455 -1.08020 D53 -1.15056 -0.00008 0.00000 -0.05152 -0.05158 -1.20214 D54 0.96546 -0.00011 0.00000 -0.05386 -0.05388 0.91158 D55 3.02386 -0.00016 0.00000 -0.05251 -0.05249 2.97137 D56 3.02052 -0.00011 0.00000 -0.04903 -0.04904 2.97148 D57 -1.14665 -0.00014 0.00000 -0.05138 -0.05134 -1.19800 D58 0.91175 -0.00019 0.00000 -0.05002 -0.04995 0.86180 D59 0.02059 0.00000 0.00000 -0.00825 -0.00834 0.01225 D60 -3.11702 -0.00005 0.00000 -0.01065 -0.01084 -3.12786 D61 2.70336 -0.00003 0.00000 -0.01924 -0.01920 2.68416 D62 -0.43425 -0.00007 0.00000 -0.02164 -0.02170 -0.45594 D63 -1.91737 -0.00002 0.00000 -0.01965 -0.01910 -1.93647 D64 1.22821 -0.00006 0.00000 -0.02205 -0.02160 1.20661 D65 -0.54409 -0.00003 0.00000 -0.03043 -0.03048 -0.57457 D66 -2.70603 -0.00005 0.00000 -0.03204 -0.03194 -2.73797 D67 1.56486 -0.00004 0.00000 -0.03278 -0.03272 1.53214 D68 1.17113 0.00004 0.00000 -0.01775 -0.01808 1.15304 D69 -0.99081 0.00002 0.00000 -0.01935 -0.01954 -1.01035 D70 -3.00311 0.00003 0.00000 -0.02009 -0.02032 -3.02343 D71 2.97896 -0.00003 0.00000 -0.02353 -0.02366 2.95530 D72 0.81703 -0.00005 0.00000 -0.02514 -0.02512 0.79190 D73 -1.19527 -0.00004 0.00000 -0.02588 -0.02590 -1.22118 D74 -0.03997 0.00005 0.00000 0.04147 0.04143 0.00146 D75 2.12376 0.00004 0.00000 0.04347 0.04337 2.16713 D76 -2.13162 0.00007 0.00000 0.04489 0.04483 -2.08678 D77 -2.20693 0.00007 0.00000 0.04364 0.04371 -2.16322 D78 -0.04320 0.00006 0.00000 0.04565 0.04564 0.00244 D79 1.98461 0.00008 0.00000 0.04707 0.04711 2.03172 D80 2.04538 0.00004 0.00000 0.04490 0.04492 2.09030 D81 -2.07408 0.00004 0.00000 0.04691 0.04685 -2.02723 D82 -0.04627 0.00006 0.00000 0.04833 0.04832 0.00205 D83 -0.02021 0.00000 0.00000 0.00049 0.00067 -0.01955 D84 3.11824 0.00004 0.00000 0.00238 0.00264 3.12087 D85 0.01242 0.00000 0.00000 0.00708 0.00690 0.01932 D86 -3.12559 -0.00003 0.00000 0.00406 0.00380 -3.12179 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.170047 0.001800 NO RMS Displacement 0.039114 0.001200 NO Predicted change in Energy=-1.095342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596137 0.873743 0.088449 2 6 0 -0.559414 -0.522019 0.063946 3 1 0 -1.227311 1.426968 -0.621853 4 1 0 -1.162201 -1.081185 -0.666156 5 6 0 0.333875 1.539479 0.885654 6 1 0 0.465085 2.630548 0.799760 7 6 0 1.993611 0.954985 -0.385044 8 1 0 1.604317 1.595778 -1.179714 9 6 0 2.034612 -0.454308 -0.403458 10 1 0 1.687176 -1.096138 -1.216406 11 6 0 0.403452 -1.167915 0.837034 12 1 0 0.588196 -2.247047 0.709112 13 6 0 0.773651 0.933242 2.173636 14 1 0 1.779472 1.338201 2.470290 15 1 0 0.050297 1.271292 2.967812 16 6 0 0.811609 -0.588223 2.146442 17 1 0 1.835849 -0.953167 2.431793 18 1 0 0.105068 -0.990118 2.925965 19 6 0 3.188314 -0.865378 0.442022 20 6 0 3.120780 1.412924 0.471463 21 8 0 3.809523 0.286640 0.965341 22 8 0 3.684615 -1.934231 0.759906 23 8 0 3.552141 2.500943 0.817718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396461 0.000000 3 H 1.099530 2.171395 0.000000 4 H 2.170622 1.099575 2.509390 0.000000 5 C 1.394153 2.392267 2.173140 3.393263 0.000000 6 H 2.172215 3.395542 2.516703 4.309749 1.102283 7 C 2.633931 2.983466 3.263922 3.766187 2.170491 8 H 2.640373 3.273146 2.890990 3.883748 2.425477 9 C 2.987731 2.636669 3.771875 3.268272 2.920532 10 H 3.285818 2.648789 3.900486 2.902059 3.632707 11 C 2.393309 1.393542 3.394283 2.172181 2.708724 12 H 3.395173 2.170016 4.308819 2.512864 3.799160 13 C 2.495570 2.888883 3.473093 3.983699 1.489907 14 H 3.395940 3.836835 4.313928 4.933980 2.154375 15 H 2.977693 3.467009 3.813426 4.495556 2.118424 16 C 2.890404 2.494170 3.985179 3.471260 2.518915 17 H 3.839716 3.395567 4.936876 4.313001 3.295414 18 H 3.466578 2.975199 4.494947 3.810196 3.257925 19 C 4.179908 3.782368 5.087674 4.494621 3.758719 20 C 3.775300 4.177787 4.483462 5.085143 2.820356 21 O 4.530284 4.533658 5.402706 5.408398 3.695414 22 O 5.163372 4.526642 6.110150 5.123764 4.828036 23 O 4.515287 5.158620 5.105776 6.103977 3.359504 6 7 8 9 10 6 H 0.000000 7 C 2.558840 0.000000 8 H 2.507373 1.092549 0.000000 9 C 3.664354 1.410010 2.233960 0.000000 10 H 4.409833 2.234317 2.693441 1.092494 0.000000 11 C 3.799147 2.920409 3.625927 2.169963 2.422749 12 H 4.879990 3.664065 4.400848 2.558093 2.497992 13 C 2.205357 2.834717 3.517658 3.186964 4.055281 14 H 2.487659 2.888882 3.663270 3.396559 4.418852 15 H 2.592311 3.888208 4.440973 4.275589 5.078561 16 C 3.506298 3.191715 4.057285 2.831194 3.511886 17 H 4.169597 3.405952 4.426478 2.885657 3.654026 18 H 4.214212 4.279346 5.078504 3.885265 4.435487 19 C 4.445836 2.329179 3.346096 1.488234 2.248789 20 C 2.939915 1.487892 2.249328 2.330623 3.346568 21 O 4.087370 2.359611 3.343357 2.360704 3.343121 22 O 5.586069 3.538075 4.533290 2.503217 2.932230 23 O 3.089827 2.503125 2.933099 3.539445 4.533734 11 12 13 14 15 11 C 0.000000 12 H 1.102279 0.000000 13 C 2.517622 3.506204 0.000000 14 H 3.292655 4.168319 1.124131 0.000000 15 H 3.258016 4.215420 1.126158 1.800569 0.000000 16 C 1.489022 2.206248 1.522182 2.180079 2.170724 17 H 2.154330 2.489657 2.180241 2.292384 2.902366 18 H 2.117611 2.593785 2.170787 2.903849 2.262460 19 C 2.828961 2.956511 3.473345 3.309753 4.559838 20 C 3.765401 4.457112 2.938793 2.408319 3.959758 21 O 3.705876 4.106357 3.330855 2.737107 4.371637 22 O 3.370344 3.112594 4.323742 4.154972 5.325269 23 O 4.834784 5.598229 3.466440 2.687995 4.289272 16 17 18 19 20 16 C 0.000000 17 H 1.124133 0.000000 18 H 1.126222 1.800326 0.000000 19 C 2.937786 2.407501 3.961305 0.000000 20 C 3.484597 3.330515 4.570964 2.279493 0.000000 21 O 3.338843 2.753723 4.381454 1.409577 1.409539 22 O 3.462424 2.678737 4.289092 1.220578 3.406546 23 O 4.338083 4.181120 5.339898 3.406703 1.220553 21 22 23 21 O 0.000000 22 O 2.233847 0.000000 23 O 2.234094 4.437528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.304164 -0.708528 -0.655746 2 6 0 2.309699 0.687902 -0.663126 3 1 0 2.910817 -1.271852 -1.379352 4 1 0 2.921641 1.237478 -1.392892 5 6 0 1.362616 -1.355521 0.143347 6 1 0 1.197368 -2.440973 0.045794 7 6 0 -0.291619 -0.705389 -1.102392 8 1 0 0.069740 -1.347863 -1.908811 9 6 0 -0.289885 0.704620 -1.103475 10 1 0 0.068497 1.345575 -1.912351 11 6 0 1.374996 1.353131 0.127924 12 1 0 1.221876 2.438859 0.014931 13 6 0 0.954854 -0.752125 1.443142 14 1 0 -0.059705 -1.130024 1.745685 15 1 0 1.675761 -1.121695 2.225410 16 6 0 0.962953 0.770011 1.434591 17 1 0 -0.046693 1.162299 1.735258 18 1 0 1.689432 1.140680 2.211256 19 6 0 -1.421725 1.140041 -0.240812 20 6 0 -1.423282 -1.139450 -0.239402 21 8 0 -2.072269 0.001034 0.275293 22 8 0 -1.881939 2.219457 0.095160 23 8 0 -1.883960 -2.218069 0.098393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202046 0.8828558 0.6767219 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7398721866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.016104 0.001020 0.012770 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504095520303E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 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 0.000122452 0.000392451 0.000113980 2 6 -0.000668245 -0.000153679 -0.000645757 3 1 -0.000014184 -0.000023486 0.000084363 4 1 -0.000027917 -0.000019195 0.000025621 5 6 -0.000025269 0.000563520 0.000197363 6 1 -0.000075594 0.000054845 -0.000018088 7 6 -0.000195702 -0.000036917 -0.000154796 8 1 0.000106419 0.000064633 0.000027220 9 6 0.000308228 0.000356334 -0.000098346 10 1 0.000004919 -0.000035957 -0.000012529 11 6 0.000297039 -0.000978327 -0.000051208 12 1 0.000067320 -0.000105590 0.000198980 13 6 -0.000097309 -0.000052710 -0.000069239 14 1 -0.000098515 -0.000033535 0.000101503 15 1 0.000006065 -0.000040215 -0.000034226 16 6 0.000000189 0.000235696 0.000458929 17 1 -0.000098719 0.000027073 0.000078001 18 1 0.000003822 0.000063447 0.000008069 19 6 0.000000288 -0.000335188 0.000035316 20 6 0.000029307 0.000041284 -0.000055489 21 8 0.000262328 -0.000011602 -0.000097405 22 8 0.000039640 0.000030434 -0.000045189 23 8 0.000053438 -0.000003315 -0.000047074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978327 RMS 0.000221864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761715 RMS 0.000134366 Search for a saddle point. Step number 38 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07658 0.00189 0.00405 0.00718 0.00810 Eigenvalues --- 0.01117 0.01208 0.01481 0.01835 0.02423 Eigenvalues --- 0.02501 0.02709 0.03063 0.03249 0.03388 Eigenvalues --- 0.03651 0.03742 0.03849 0.03916 0.04005 Eigenvalues --- 0.04175 0.04208 0.04292 0.04621 0.06335 Eigenvalues --- 0.06694 0.06865 0.07019 0.07263 0.08355 Eigenvalues --- 0.08586 0.10205 0.10241 0.10866 0.11299 Eigenvalues --- 0.13328 0.15005 0.16971 0.16991 0.24304 Eigenvalues --- 0.28349 0.29675 0.30334 0.31257 0.32236 Eigenvalues --- 0.32283 0.32334 0.33109 0.33453 0.34559 Eigenvalues --- 0.35899 0.36793 0.36963 0.37217 0.37839 Eigenvalues --- 0.39566 0.41250 0.48527 0.51003 0.59149 Eigenvalues --- 0.72508 1.18811 1.19625 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D13 R10 1 -0.60063 -0.55984 -0.13120 0.13012 0.12794 D7 D28 D65 D41 D61 1 -0.12415 0.12351 -0.12212 0.11454 -0.11415 RFO step: Lambda0=1.321478810D-06 Lambda=-2.28880063D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546403 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 0.00048 0.00000 0.00066 0.00066 2.63958 R2 2.07781 -0.00006 0.00000 -0.00009 -0.00009 2.07772 R3 2.63457 0.00007 0.00000 0.00040 0.00040 2.63496 R4 2.07790 0.00001 0.00000 -0.00019 -0.00019 2.07771 R5 2.63341 0.00076 0.00000 0.00179 0.00179 2.63520 R6 2.08301 0.00005 0.00000 -0.00008 -0.00008 2.08293 R7 4.10163 0.00044 0.00000 0.00048 0.00048 4.10211 R8 2.81552 0.00011 0.00000 -0.00029 -0.00029 2.81523 R9 2.06462 -0.00002 0.00000 0.00007 0.00007 2.06469 R10 2.66453 0.00030 0.00000 0.00033 0.00033 2.66486 R11 2.81171 0.00011 0.00000 0.00051 0.00051 2.81222 R12 2.06451 0.00003 0.00000 0.00022 0.00022 2.06474 R13 4.10064 0.00046 0.00000 -0.00043 -0.00043 4.10021 R14 2.81236 0.00014 0.00000 -0.00001 -0.00001 2.81235 R15 2.08300 0.00009 0.00000 -0.00003 -0.00003 2.08297 R16 2.81384 0.00056 0.00000 0.00152 0.00152 2.81536 R17 2.12430 -0.00007 0.00000 -0.00023 -0.00023 2.12407 R18 2.12813 -0.00004 0.00000 0.00003 0.00003 2.12816 R19 2.87651 0.00011 0.00000 -0.00023 -0.00023 2.87628 R20 2.12430 -0.00008 0.00000 -0.00025 -0.00025 2.12405 R21 2.12825 -0.00002 0.00000 -0.00010 -0.00010 2.12815 R22 2.66372 0.00004 0.00000 0.00010 0.00009 2.66381 R23 2.30656 -0.00002 0.00000 -0.00009 -0.00009 2.30647 R24 2.66364 0.00011 0.00000 0.00023 0.00023 2.66387 R25 2.30651 0.00000 0.00000 -0.00003 -0.00003 2.30648 A1 2.10210 -0.00010 0.00000 -0.00084 -0.00084 2.10126 A2 2.05983 0.00021 0.00000 0.00178 0.00178 2.06161 A3 2.10839 -0.00010 0.00000 -0.00063 -0.00063 2.10775 A4 2.10077 0.00012 0.00000 0.00054 0.00054 2.10130 A5 2.06201 -0.00020 0.00000 -0.00057 -0.00057 2.06144 A6 2.10765 0.00009 0.00000 0.00017 0.00017 2.10782 A7 2.10309 -0.00001 0.00000 -0.00014 -0.00015 2.10294 A8 1.61756 -0.00013 0.00000 0.00075 0.00075 1.61831 A9 2.09085 -0.00010 0.00000 -0.00192 -0.00192 2.08893 A10 1.70107 0.00005 0.00000 0.00166 0.00166 1.70273 A11 2.02082 0.00008 0.00000 0.00132 0.00132 2.02214 A12 1.74245 0.00015 0.00000 -0.00058 -0.00058 1.74187 A13 1.56621 -0.00011 0.00000 -0.00224 -0.00224 1.56397 A14 1.87448 0.00006 0.00000 0.00064 0.00063 1.87511 A15 1.73088 0.00021 0.00000 0.00744 0.00745 1.73833 A16 2.19824 0.00013 0.00000 0.00067 0.00066 2.19890 A17 2.10380 -0.00006 0.00000 -0.00227 -0.00228 2.10152 A18 1.86827 -0.00013 0.00000 -0.00100 -0.00101 1.86726 A19 2.19896 0.00008 0.00000 -0.00012 -0.00012 2.19885 A20 1.87482 0.00001 0.00000 0.00046 0.00045 1.87528 A21 1.86627 0.00004 0.00000 0.00094 0.00095 1.86722 A22 1.56393 -0.00011 0.00000 0.00047 0.00048 1.56440 A23 2.10250 -0.00014 0.00000 -0.00124 -0.00124 2.10126 A24 1.73871 0.00015 0.00000 -0.00034 -0.00034 1.73837 A25 1.62064 -0.00012 0.00000 -0.00189 -0.00189 1.61875 A26 2.10039 0.00011 0.00000 0.00237 0.00237 2.10276 A27 2.09070 -0.00018 0.00000 -0.00190 -0.00190 2.08880 A28 1.70078 0.00007 0.00000 0.00191 0.00192 1.70270 A29 1.74024 0.00013 0.00000 0.00205 0.00204 1.74228 A30 2.02333 0.00005 0.00000 -0.00122 -0.00122 2.02211 A31 1.92373 0.00003 0.00000 0.00048 0.00048 1.92421 A32 1.87329 -0.00008 0.00000 -0.00028 -0.00028 1.87301 A33 1.98081 0.00018 0.00000 0.00054 0.00054 1.98135 A34 1.85509 0.00001 0.00000 -0.00016 -0.00016 1.85493 A35 1.92034 -0.00013 0.00000 -0.00004 -0.00004 1.92031 A36 1.90568 -0.00002 0.00000 -0.00061 -0.00061 1.90507 A37 1.98013 0.00002 0.00000 0.00110 0.00110 1.98123 A38 1.92473 0.00006 0.00000 -0.00045 -0.00045 1.92428 A39 1.87316 0.00001 0.00000 -0.00025 -0.00025 1.87290 A40 1.92056 -0.00007 0.00000 -0.00024 -0.00024 1.92032 A41 1.90570 0.00001 0.00000 -0.00061 -0.00060 1.90509 A42 1.85465 -0.00001 0.00000 0.00040 0.00040 1.85505 A43 1.90373 0.00000 0.00000 -0.00042 -0.00042 1.90331 A44 2.35328 0.00002 0.00000 0.00025 0.00025 2.35353 A45 2.02617 -0.00002 0.00000 0.00017 0.00017 2.02634 A46 1.90280 0.00010 0.00000 0.00052 0.00052 1.90332 A47 2.35378 -0.00003 0.00000 -0.00019 -0.00020 2.35358 A48 2.02661 -0.00007 0.00000 -0.00033 -0.00033 2.02628 A49 1.88348 -0.00001 0.00000 0.00002 0.00002 1.88351 D1 -0.00052 0.00000 0.00000 0.00062 0.00062 0.00010 D2 2.97143 0.00003 0.00000 0.00154 0.00154 2.97297 D3 -2.97178 -0.00003 0.00000 -0.00135 -0.00134 -2.97312 D4 0.00018 0.00000 0.00000 -0.00043 -0.00043 -0.00026 D5 2.94786 0.00001 0.00000 0.00105 0.00105 2.94891 D6 1.19761 0.00002 0.00000 -0.00132 -0.00133 1.19628 D7 -0.59895 -0.00006 0.00000 -0.00075 -0.00075 -0.59970 D8 -0.02275 -0.00002 0.00000 -0.00091 -0.00091 -0.02366 D9 -1.77300 0.00000 0.00000 -0.00328 -0.00329 -1.77629 D10 2.71362 -0.00009 0.00000 -0.00271 -0.00271 2.71092 D11 -1.19600 -0.00003 0.00000 -0.00048 -0.00048 -1.19648 D12 -2.94736 -0.00005 0.00000 -0.00195 -0.00195 -2.94931 D13 0.59979 0.00002 0.00000 0.00043 0.00043 0.60022 D14 1.77525 0.00000 0.00000 0.00047 0.00047 1.77573 D15 0.02389 -0.00002 0.00000 -0.00099 -0.00100 0.02290 D16 -2.71214 0.00005 0.00000 0.00138 0.00138 -2.71076 D17 1.18776 0.00003 0.00000 0.00769 0.00769 1.19545 D18 -1.04389 -0.00007 0.00000 0.00771 0.00771 -1.03618 D19 -2.98483 -0.00003 0.00000 0.00564 0.00564 -2.97919 D20 -0.92817 0.00006 0.00000 0.00748 0.00748 -0.92069 D21 3.12336 -0.00005 0.00000 0.00749 0.00750 3.13085 D22 1.18242 0.00000 0.00000 0.00543 0.00543 1.18785 D23 -2.98595 -0.00007 0.00000 0.00580 0.00580 -2.98015 D24 1.06558 -0.00018 0.00000 0.00581 0.00582 1.07140 D25 -0.87535 -0.00013 0.00000 0.00375 0.00375 -0.87161 D26 2.73536 0.00005 0.00000 0.00205 0.00205 2.73741 D27 -1.53467 0.00003 0.00000 0.00196 0.00196 -1.53271 D28 0.57251 0.00007 0.00000 0.00134 0.00134 0.57385 D29 -0.79305 -0.00003 0.00000 0.00005 0.00004 -0.79300 D30 1.22011 -0.00005 0.00000 -0.00004 -0.00005 1.22006 D31 -2.95589 -0.00001 0.00000 -0.00067 -0.00067 -2.95656 D32 1.01000 0.00014 0.00000 0.00203 0.00203 1.01203 D33 3.02316 0.00012 0.00000 0.00193 0.00194 3.02510 D34 -1.15284 0.00016 0.00000 0.00131 0.00131 -1.15152 D35 1.79935 -0.00006 0.00000 -0.00679 -0.00679 1.79256 D36 0.00778 0.00003 0.00000 -0.00773 -0.00773 0.00004 D37 -1.84535 -0.00016 0.00000 -0.00793 -0.00793 -1.85328 D38 0.00538 -0.00004 0.00000 -0.00465 -0.00466 0.00073 D39 -1.78619 0.00005 0.00000 -0.00560 -0.00560 -1.79179 D40 2.64387 -0.00013 0.00000 -0.00580 -0.00580 2.63807 D41 -2.63883 0.00014 0.00000 0.00142 0.00142 -2.63740 D42 1.85279 0.00023 0.00000 0.00048 0.00048 1.85327 D43 -0.00034 0.00005 0.00000 0.00028 0.00028 -0.00006 D44 1.93419 0.00010 0.00000 0.00464 0.00463 1.93882 D45 -1.20802 0.00001 0.00000 0.00218 0.00218 -1.20584 D46 -2.68822 0.00009 0.00000 0.00601 0.00601 -2.68221 D47 0.45276 0.00000 0.00000 0.00355 0.00355 0.45631 D48 -0.01167 -0.00001 0.00000 0.00131 0.00132 -0.01035 D49 3.12932 -0.00010 0.00000 -0.00115 -0.00114 3.12817 D50 1.02948 0.00000 0.00000 0.00662 0.00661 1.03610 D51 -3.13999 0.00010 0.00000 0.00895 0.00895 -3.13104 D52 -1.08020 0.00019 0.00000 0.00867 0.00867 -1.07152 D53 -1.20214 -0.00004 0.00000 0.00645 0.00645 -1.19569 D54 0.91158 0.00005 0.00000 0.00878 0.00878 0.92035 D55 2.97137 0.00015 0.00000 0.00851 0.00851 2.97987 D56 2.97148 0.00010 0.00000 0.00765 0.00765 2.97912 D57 -1.19800 0.00020 0.00000 0.00998 0.00998 -1.18802 D58 0.86180 0.00030 0.00000 0.00971 0.00971 0.87150 D59 0.01225 -0.00007 0.00000 -0.00179 -0.00179 0.01045 D60 -3.12786 0.00006 0.00000 0.00020 0.00020 -3.12766 D61 2.68416 -0.00009 0.00000 -0.00252 -0.00252 2.68165 D62 -0.45594 0.00004 0.00000 -0.00053 -0.00053 -0.45647 D63 -1.93647 -0.00016 0.00000 -0.00245 -0.00244 -1.93891 D64 1.20661 -0.00003 0.00000 -0.00046 -0.00045 1.20616 D65 -0.57457 -0.00006 0.00000 0.00018 0.00018 -0.57439 D66 -2.73797 -0.00002 0.00000 0.00003 0.00003 -2.73794 D67 1.53214 -0.00003 0.00000 -0.00008 -0.00007 1.53206 D68 1.15304 -0.00017 0.00000 -0.00132 -0.00132 1.15172 D69 -1.01035 -0.00013 0.00000 -0.00147 -0.00147 -1.01183 D70 -3.02343 -0.00014 0.00000 -0.00157 -0.00157 -3.02501 D71 2.95530 -0.00001 0.00000 0.00163 0.00163 2.95693 D72 0.79190 0.00004 0.00000 0.00148 0.00148 0.79338 D73 -1.22118 0.00002 0.00000 0.00138 0.00138 -1.21980 D74 0.00146 0.00002 0.00000 -0.00119 -0.00119 0.00027 D75 2.16713 0.00005 0.00000 -0.00116 -0.00116 2.16597 D76 -2.08678 -0.00001 0.00000 -0.00116 -0.00116 -2.08795 D77 -2.16322 -0.00005 0.00000 -0.00219 -0.00219 -2.16541 D78 0.00244 -0.00002 0.00000 -0.00215 -0.00215 0.00029 D79 2.03172 -0.00007 0.00000 -0.00216 -0.00216 2.02956 D80 2.09030 0.00003 0.00000 -0.00162 -0.00162 2.08867 D81 -2.02723 0.00006 0.00000 -0.00159 -0.00159 -2.02882 D82 0.00205 0.00000 0.00000 -0.00159 -0.00159 0.00046 D83 -0.01955 0.00006 0.00000 0.00262 0.00262 -0.01693 D84 3.12087 -0.00004 0.00000 0.00105 0.00105 3.12192 D85 0.01932 -0.00003 0.00000 -0.00243 -0.00243 0.01689 D86 -3.12179 0.00004 0.00000 -0.00049 -0.00049 -3.12228 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.024735 0.001800 NO RMS Displacement 0.005463 0.001200 NO Predicted change in Energy=-1.080100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596780 0.871186 0.087744 2 6 0 -0.558068 -0.524885 0.064095 3 1 0 -1.229750 1.422225 -0.622582 4 1 0 -1.160110 -1.085824 -0.665110 5 6 0 0.330753 1.540971 0.884813 6 1 0 0.458208 2.632351 0.797745 7 6 0 1.994912 0.957236 -0.380871 8 1 0 1.608480 1.602179 -1.173626 9 6 0 2.033773 -0.452216 -0.404423 10 1 0 1.683282 -1.090586 -1.218943 11 6 0 0.406262 -1.168684 0.838814 12 1 0 0.593622 -2.247847 0.715179 13 6 0 0.768481 0.936452 2.174121 14 1 0 1.771968 1.344338 2.474179 15 1 0 0.041508 1.272576 2.965827 16 6 0 0.810699 -0.584806 2.148431 17 1 0 1.835439 -0.946340 2.435787 18 1 0 0.103873 -0.987271 2.927328 19 6 0 3.189636 -0.869314 0.435124 20 6 0 3.126695 1.409148 0.473216 21 8 0 3.816378 0.279644 0.958707 22 8 0 3.685000 -1.940371 0.746817 23 8 0 3.562315 2.494854 0.821336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396808 0.000000 3 H 1.099480 2.171156 0.000000 4 H 2.171179 1.099476 2.509376 0.000000 5 C 1.394363 2.394022 2.172903 3.394847 0.000000 6 H 2.172280 3.396939 2.516135 4.310884 1.102241 7 C 2.635123 2.985362 3.266969 3.769490 2.170744 8 H 2.643591 3.278763 2.896823 3.892177 2.423531 9 C 2.985536 2.634849 3.769841 3.266543 2.921506 10 H 3.279430 2.643833 3.893022 2.896832 3.630457 11 C 2.394007 1.394489 3.394852 2.173057 2.711097 12 H 3.396925 2.172303 4.310884 2.516163 3.801712 13 C 2.494226 2.889195 3.471375 3.983754 1.489753 14 H 3.395572 3.838173 4.313502 4.935373 2.154495 15 H 2.975212 3.465603 3.809878 4.493288 2.118093 16 C 2.889177 2.494308 3.983732 3.471472 2.519128 17 H 3.838281 3.395795 4.935494 4.313738 3.294893 18 H 3.465258 2.974907 4.492892 3.809590 3.258120 19 C 4.181741 3.781743 5.089290 4.491958 3.766285 20 C 3.781832 4.181548 4.492166 5.088946 2.829148 21 O 4.537010 4.536891 5.410118 5.409872 3.707558 22 O 5.164579 4.524747 6.110407 5.118484 4.836296 23 O 4.524657 5.164281 5.118527 6.109998 3.370002 6 7 8 9 10 6 H 0.000000 7 C 2.560587 0.000000 8 H 2.504134 1.092584 0.000000 9 C 3.666356 1.410185 2.234521 0.000000 10 H 4.407732 2.234514 2.694185 1.092612 0.000000 11 C 3.801611 2.920783 3.629452 2.169736 2.423064 12 H 4.882775 3.665720 4.406838 2.559655 2.503486 13 C 2.206072 2.834176 3.515139 3.190338 4.056924 14 H 2.489050 2.889787 3.660559 3.403307 4.424463 15 H 2.592915 3.887881 4.438368 4.278156 5.078608 16 C 3.506951 3.190240 4.056529 2.833823 3.515170 17 H 4.169769 3.403322 4.424288 2.889686 3.660739 18 H 4.214539 4.278004 5.078082 3.887333 4.438104 19 C 4.455766 2.330129 3.346104 1.488231 2.248111 20 C 2.953365 1.488161 2.248183 2.330109 3.345970 21 O 4.103467 2.360369 3.342268 2.360387 3.342123 22 O 5.596836 3.538955 4.533177 2.503300 2.931419 23 O 3.107240 2.503263 2.931589 3.538948 4.533088 11 12 13 14 15 11 C 0.000000 12 H 1.102263 0.000000 13 C 2.519096 3.506972 0.000000 14 H 3.294670 4.169698 1.124008 0.000000 15 H 3.258371 4.214692 1.126174 1.800378 0.000000 16 C 1.489825 2.206137 1.522061 2.179851 2.170175 17 H 2.154601 2.489281 2.179857 2.291879 2.902193 18 H 2.118075 2.592780 2.170192 2.902462 2.261035 19 C 2.828384 2.952638 3.485240 3.326828 4.571965 20 C 3.765585 4.455179 2.945793 2.417300 3.968645 21 O 3.706874 4.102886 3.346387 2.758594 4.389088 22 O 3.369583 3.106793 4.338133 4.175260 5.340606 23 O 4.835544 5.596215 3.473349 2.694610 4.299871 16 17 18 19 20 16 C 0.000000 17 H 1.123999 0.000000 18 H 1.126170 1.800447 0.000000 19 C 2.945456 2.417113 3.968240 0.000000 20 C 3.485117 3.326763 4.571973 2.279650 0.000000 21 O 3.346166 2.758427 4.388990 1.409627 1.409661 22 O 3.473282 2.694735 4.299709 1.220533 3.406735 23 O 4.337843 4.174970 5.340526 3.406711 1.220537 21 22 23 21 O 0.000000 22 O 2.233971 0.000000 23 O 2.233960 4.437548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.306740 -0.697932 -0.663823 2 6 0 2.306309 0.698875 -0.663916 3 1 0 2.915188 -1.254057 -1.391405 4 1 0 2.914318 1.255319 -1.391613 5 6 0 1.371245 -1.355388 0.134204 6 1 0 1.212598 -2.441242 0.030817 7 6 0 -0.292075 -0.705007 -1.099692 8 1 0 0.066309 -1.346840 -1.907994 9 6 0 -0.292284 0.705178 -1.099465 10 1 0 0.065347 1.347345 -1.907873 11 6 0 1.370034 1.355708 0.133930 12 1 0 1.211001 2.441532 0.030597 13 6 0 0.966771 -0.760924 1.438956 14 1 0 -0.043714 -1.146156 1.745403 15 1 0 1.694165 -1.130147 2.215383 16 6 0 0.966267 0.761137 1.438935 17 1 0 -0.044369 1.145723 1.745662 18 1 0 1.693762 1.130889 2.215011 19 6 0 -1.425444 1.139583 -0.238029 20 6 0 -1.424984 -1.140067 -0.238379 21 8 0 -2.076992 -0.000431 0.274711 22 8 0 -1.887041 2.218406 0.097782 23 8 0 -1.885977 -2.219142 0.097469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200521 0.8807203 0.6753327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5477919028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001712 -0.000793 -0.000904 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197269023E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9989 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 -0.000037928 -0.000104303 -0.000030234 2 6 0.000051892 0.000087332 0.000017134 3 1 -0.000004528 -0.000000575 -0.000006059 4 1 -0.000005020 -0.000001753 0.000005550 5 6 0.000067122 -0.000042849 -0.000001687 6 1 -0.000001250 -0.000003380 -0.000005928 7 6 -0.000036827 -0.000002594 0.000035506 8 1 0.000009980 -0.000016932 -0.000002517 9 6 -0.000019741 -0.000003522 0.000022740 10 1 0.000003013 0.000025083 -0.000003827 11 6 -0.000022176 0.000041555 -0.000002828 12 1 0.000001622 0.000011391 0.000001854 13 6 0.000014603 0.000020592 0.000022972 14 1 0.000016502 0.000002597 -0.000018800 15 1 -0.000004414 0.000004674 -0.000003229 16 6 -0.000015663 -0.000022774 -0.000033404 17 1 0.000010373 -0.000002824 -0.000018485 18 1 0.000004259 -0.000002875 0.000002536 19 6 0.000009398 0.000026509 -0.000009709 20 6 -0.000012523 -0.000013633 0.000022128 21 8 -0.000000452 0.000000442 -0.000024514 22 8 -0.000018734 0.000001457 0.000021314 23 8 -0.000009508 -0.000003616 0.000009488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104303 RMS 0.000025493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089787 RMS 0.000015346 Search for a saddle point. Step number 39 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07595 0.00124 0.00321 0.00751 0.00859 Eigenvalues --- 0.01108 0.01215 0.01484 0.01826 0.02414 Eigenvalues --- 0.02506 0.02710 0.03064 0.03271 0.03397 Eigenvalues --- 0.03650 0.03745 0.03834 0.03930 0.04009 Eigenvalues --- 0.04187 0.04223 0.04341 0.04667 0.06344 Eigenvalues --- 0.06691 0.06847 0.07018 0.07262 0.08355 Eigenvalues --- 0.08629 0.10213 0.10253 0.10876 0.11293 Eigenvalues --- 0.13332 0.15010 0.16975 0.16998 0.24342 Eigenvalues --- 0.28362 0.29676 0.30365 0.31272 0.32236 Eigenvalues --- 0.32285 0.32335 0.33113 0.33455 0.34594 Eigenvalues --- 0.35917 0.36796 0.36978 0.37241 0.37890 Eigenvalues --- 0.39582 0.41251 0.48609 0.51253 0.59190 Eigenvalues --- 0.72468 1.18811 1.19626 Eigenvectors required to have negative eigenvalues: R7 R13 R10 D13 D10 1 -0.59660 -0.56763 0.13018 0.12994 -0.12906 D7 D65 D28 D61 D41 1 -0.12566 -0.12431 0.12267 -0.11106 0.11091 RFO step: Lambda0=4.656978214D-08 Lambda=-3.34389673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063817 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 -0.00009 0.00000 -0.00013 -0.00013 2.63946 R2 2.07772 0.00001 0.00000 0.00002 0.00002 2.07773 R3 2.63496 0.00004 0.00000 0.00002 0.00002 2.63498 R4 2.07771 0.00000 0.00000 0.00003 0.00003 2.07774 R5 2.63520 -0.00003 0.00000 -0.00027 -0.00027 2.63494 R6 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R7 4.10211 -0.00007 0.00000 -0.00061 -0.00061 4.10150 R8 2.81523 -0.00002 0.00000 0.00001 0.00001 2.81523 R9 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R10 2.66486 -0.00006 0.00000 -0.00017 -0.00017 2.66470 R11 2.81222 -0.00001 0.00000 0.00007 0.00007 2.81228 R12 2.06474 -0.00001 0.00000 -0.00008 -0.00008 2.06466 R13 4.10021 -0.00004 0.00000 0.00134 0.00134 4.10155 R14 2.81235 -0.00001 0.00000 -0.00009 -0.00009 2.81226 R15 2.08297 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R16 2.81536 -0.00004 0.00000 -0.00013 -0.00013 2.81523 R17 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R18 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R19 2.87628 0.00000 0.00000 0.00005 0.00005 2.87633 R20 2.12405 0.00001 0.00000 0.00005 0.00005 2.12410 R21 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R22 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66387 -0.00001 0.00000 -0.00006 -0.00006 2.66381 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A2 2.06161 -0.00002 0.00000 -0.00009 -0.00009 2.06152 A3 2.10775 0.00001 0.00000 0.00005 0.00005 2.10780 A4 2.10130 -0.00001 0.00000 -0.00002 -0.00002 2.10129 A5 2.06144 0.00002 0.00000 0.00009 0.00009 2.06152 A6 2.10782 -0.00001 0.00000 -0.00004 -0.00004 2.10779 A7 2.10294 0.00000 0.00000 -0.00018 -0.00018 2.10276 A8 1.61831 0.00002 0.00000 0.00040 0.00040 1.61871 A9 2.08893 0.00001 0.00000 0.00016 0.00016 2.08909 A10 1.70273 0.00000 0.00000 -0.00017 -0.00017 1.70256 A11 2.02214 -0.00001 0.00000 0.00000 0.00000 2.02214 A12 1.74187 -0.00002 0.00000 -0.00020 -0.00020 1.74167 A13 1.56397 0.00001 0.00000 0.00010 0.00010 1.56407 A14 1.87511 0.00000 0.00000 0.00008 0.00008 1.87518 A15 1.73833 -0.00002 0.00000 0.00006 0.00006 1.73839 A16 2.19890 -0.00002 0.00000 -0.00009 -0.00009 2.19881 A17 2.10152 0.00001 0.00000 -0.00002 -0.00002 2.10150 A18 1.86726 0.00001 0.00000 -0.00001 -0.00001 1.86725 A19 2.19885 -0.00001 0.00000 -0.00009 -0.00009 2.19876 A20 1.87528 0.00000 0.00000 -0.00015 -0.00015 1.87512 A21 1.86722 0.00000 0.00000 0.00006 0.00006 1.86728 A22 1.56440 0.00001 0.00000 -0.00002 -0.00002 1.56438 A23 2.10126 0.00001 0.00000 0.00039 0.00039 2.10166 A24 1.73837 -0.00001 0.00000 -0.00056 -0.00056 1.73781 A25 1.61875 0.00001 0.00000 -0.00037 -0.00037 1.61838 A26 2.10276 0.00000 0.00000 0.00007 0.00007 2.10283 A27 2.08880 0.00002 0.00000 0.00031 0.00031 2.08912 A28 1.70270 0.00000 0.00000 -0.00008 -0.00008 1.70262 A29 1.74228 -0.00003 0.00000 -0.00038 -0.00038 1.74190 A30 2.02211 -0.00001 0.00000 -0.00006 -0.00006 2.02206 A31 1.92421 -0.00001 0.00000 -0.00007 -0.00007 1.92414 A32 1.87301 0.00001 0.00000 0.00002 0.00002 1.87302 A33 1.98135 -0.00002 0.00000 -0.00015 -0.00015 1.98120 A34 1.85493 0.00000 0.00000 0.00012 0.00012 1.85505 A35 1.92031 0.00002 0.00000 0.00002 0.00002 1.92032 A36 1.90507 0.00000 0.00000 0.00008 0.00008 1.90515 A37 1.98123 0.00000 0.00000 0.00005 0.00005 1.98128 A38 1.92428 -0.00001 0.00000 -0.00016 -0.00016 1.92412 A39 1.87290 0.00000 0.00000 0.00010 0.00010 1.87300 A40 1.92032 0.00001 0.00000 -0.00003 -0.00003 1.92029 A41 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A42 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90329 A44 2.35353 0.00000 0.00000 0.00004 0.00004 2.35357 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02632 A46 1.90332 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02628 0.00000 0.00000 0.00003 0.00003 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00001 D2 2.97297 0.00000 0.00000 0.00013 0.00013 2.97310 D3 -2.97312 0.00000 0.00000 -0.00001 -0.00001 -2.97313 D4 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00004 D5 2.94891 0.00000 0.00000 0.00006 0.00006 2.94897 D6 1.19628 -0.00001 0.00000 0.00005 0.00005 1.19633 D7 -0.59970 0.00000 0.00000 0.00001 0.00001 -0.59969 D8 -0.02366 0.00000 0.00000 0.00015 0.00015 -0.02351 D9 -1.77629 0.00000 0.00000 0.00014 0.00014 -1.77615 D10 2.71092 0.00001 0.00000 0.00010 0.00010 2.71102 D11 -1.19648 0.00001 0.00000 -0.00002 -0.00002 -1.19650 D12 -2.94931 0.00000 0.00000 0.00028 0.00028 -2.94903 D13 0.60022 -0.00001 0.00000 -0.00063 -0.00063 0.59960 D14 1.77573 0.00002 0.00000 0.00021 0.00021 1.77594 D15 0.02290 0.00000 0.00000 0.00051 0.00051 0.02341 D16 -2.71076 0.00000 0.00000 -0.00039 -0.00039 -2.71115 D17 1.19545 0.00000 0.00000 0.00073 0.00073 1.19618 D18 -1.03618 0.00001 0.00000 0.00077 0.00077 -1.03541 D19 -2.97919 0.00001 0.00000 0.00074 0.00074 -2.97845 D20 -0.92069 0.00000 0.00000 0.00086 0.00086 -0.91984 D21 3.13085 0.00001 0.00000 0.00090 0.00090 3.13175 D22 1.18785 0.00001 0.00000 0.00087 0.00087 1.18871 D23 -2.98015 0.00001 0.00000 0.00095 0.00095 -2.97920 D24 1.07140 0.00002 0.00000 0.00099 0.00099 1.07239 D25 -0.87161 0.00002 0.00000 0.00096 0.00096 -0.87065 D26 2.73741 -0.00001 0.00000 0.00001 0.00001 2.73742 D27 -1.53271 0.00000 0.00000 0.00012 0.00012 -1.53259 D28 0.57385 -0.00001 0.00000 0.00015 0.00015 0.57400 D29 -0.79300 0.00000 0.00000 -0.00008 -0.00008 -0.79308 D30 1.22006 0.00000 0.00000 0.00003 0.00003 1.22010 D31 -2.95656 0.00000 0.00000 0.00005 0.00005 -2.95650 D32 1.01203 -0.00002 0.00000 -0.00039 -0.00039 1.01164 D33 3.02510 -0.00001 0.00000 -0.00027 -0.00027 3.02482 D34 -1.15152 -0.00002 0.00000 -0.00025 -0.00025 -1.15177 D35 1.79256 0.00001 0.00000 -0.00106 -0.00106 1.79150 D36 0.00004 0.00000 0.00000 -0.00086 -0.00086 -0.00082 D37 -1.85328 0.00002 0.00000 -0.00020 -0.00020 -1.85348 D38 0.00073 0.00000 0.00000 -0.00120 -0.00120 -0.00048 D39 -1.79179 -0.00001 0.00000 -0.00101 -0.00101 -1.79280 D40 2.63807 0.00001 0.00000 -0.00034 -0.00034 2.63773 D41 -2.63740 -0.00001 0.00000 -0.00096 -0.00096 -2.63837 D42 1.85327 -0.00002 0.00000 -0.00077 -0.00077 1.85250 D43 -0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00016 D44 1.93882 0.00000 0.00000 0.00071 0.00071 1.93953 D45 -1.20584 0.00000 0.00000 0.00083 0.00083 -1.20501 D46 -2.68221 0.00000 0.00000 0.00085 0.00085 -2.68136 D47 0.45631 0.00000 0.00000 0.00097 0.00097 0.45728 D48 -0.01035 0.00001 0.00000 0.00060 0.00060 -0.00975 D49 3.12817 0.00001 0.00000 0.00072 0.00072 3.12890 D50 1.03610 -0.00001 0.00000 0.00078 0.00078 1.03687 D51 -3.13104 0.00000 0.00000 0.00077 0.00077 -3.13027 D52 -1.07152 -0.00002 0.00000 0.00060 0.00060 -1.07092 D53 -1.19569 0.00001 0.00000 0.00091 0.00091 -1.19478 D54 0.92035 0.00001 0.00000 0.00091 0.00091 0.92126 D55 2.97987 -0.00001 0.00000 0.00074 0.00074 2.98061 D56 2.97912 -0.00001 0.00000 0.00057 0.00057 2.97969 D57 -1.18802 -0.00001 0.00000 0.00056 0.00056 -1.18745 D58 0.87150 -0.00002 0.00000 0.00039 0.00039 0.87190 D59 0.01045 0.00000 0.00000 -0.00043 -0.00043 0.01002 D60 -3.12766 -0.00001 0.00000 -0.00103 -0.00103 -3.12869 D61 2.68165 0.00000 0.00000 0.00021 0.00021 2.68186 D62 -0.45647 -0.00001 0.00000 -0.00038 -0.00038 -0.45685 D63 -1.93891 0.00001 0.00000 -0.00006 -0.00006 -1.93897 D64 1.20616 -0.00001 0.00000 -0.00066 -0.00066 1.20551 D65 -0.57439 0.00001 0.00000 0.00077 0.00077 -0.57362 D66 -2.73794 0.00001 0.00000 0.00090 0.00090 -2.73704 D67 1.53206 0.00001 0.00000 0.00093 0.00093 1.53299 D68 1.15172 0.00001 0.00000 0.00019 0.00019 1.15192 D69 -1.01183 0.00001 0.00000 0.00032 0.00032 -1.01151 D70 -3.02501 0.00001 0.00000 0.00035 0.00035 -3.02465 D71 2.95693 0.00000 0.00000 -0.00011 -0.00011 2.95681 D72 0.79338 0.00000 0.00000 0.00001 0.00001 0.79339 D73 -1.21980 0.00000 0.00000 0.00004 0.00004 -1.21976 D74 0.00027 0.00000 0.00000 -0.00052 -0.00052 -0.00025 D75 2.16597 -0.00001 0.00000 -0.00071 -0.00071 2.16526 D76 -2.08795 0.00000 0.00000 -0.00071 -0.00071 -2.08865 D77 -2.16541 0.00001 0.00000 -0.00033 -0.00033 -2.16574 D78 0.00029 0.00000 0.00000 -0.00053 -0.00053 -0.00024 D79 2.02956 0.00001 0.00000 -0.00053 -0.00053 2.02904 D80 2.08867 0.00000 0.00000 -0.00053 -0.00053 2.08814 D81 -2.02882 -0.00001 0.00000 -0.00073 -0.00073 -2.02954 D82 0.00046 -0.00001 0.00000 -0.00073 -0.00073 -0.00027 D83 -0.01693 0.00000 0.00000 0.00081 0.00081 -0.01612 D84 3.12192 0.00001 0.00000 0.00128 0.00128 3.12320 D85 0.01689 -0.00001 0.00000 -0.00087 -0.00087 0.01602 D86 -3.12228 -0.00001 0.00000 -0.00097 -0.00097 -3.12325 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004072 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.439111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596927 0.870829 0.087510 2 6 0 -0.558069 -0.525177 0.064229 3 1 0 -1.229928 1.421645 -0.622975 4 1 0 -1.160116 -1.086363 -0.664806 5 6 0 0.330634 1.540817 0.884394 6 1 0 0.457867 2.632202 0.796997 7 6 0 1.995032 0.957484 -0.380605 8 1 0 1.609129 1.602794 -1.173311 9 6 0 2.033755 -0.451871 -0.404861 10 1 0 1.682712 -1.089714 -1.219499 11 6 0 0.406061 -1.168723 0.839154 12 1 0 0.593713 -2.247835 0.715639 13 6 0 0.768609 0.936757 2.173839 14 1 0 1.772097 1.344912 2.473577 15 1 0 0.041644 1.272928 2.965519 16 6 0 0.811129 -0.584522 2.148353 17 1 0 1.836205 -0.945770 2.434965 18 1 0 0.105019 -0.987061 2.927852 19 6 0 3.189296 -0.869587 0.434737 20 6 0 3.126580 1.408838 0.474152 21 8 0 3.816405 0.279029 0.958642 22 8 0 3.683921 -1.940906 0.746714 23 8 0 3.561812 2.494307 0.823491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396741 0.000000 3 H 1.099489 2.171119 0.000000 4 H 2.171120 1.099491 2.509329 0.000000 5 C 1.394373 2.393908 2.172951 3.394765 0.000000 6 H 2.172187 3.396781 2.516032 4.310738 1.102247 7 C 2.635316 2.985714 3.267193 3.770019 2.170419 8 H 2.644262 3.279712 2.897573 3.893438 2.423332 9 C 2.985373 2.634952 3.769518 3.266644 2.921233 10 H 3.278529 2.643437 3.891816 2.896440 3.629624 11 C 2.393893 1.394349 3.394744 2.172922 2.710967 12 H 3.396797 2.172208 4.310758 2.516060 3.801522 13 C 2.494355 2.889253 3.471518 3.983830 1.489758 14 H 3.395636 3.838211 4.313545 4.935424 2.154459 15 H 2.975297 3.465591 3.810026 4.493299 2.118103 16 C 2.889246 2.494354 3.983827 3.471529 2.519034 17 H 3.838061 3.395562 4.935263 4.313501 3.294560 18 H 3.465838 2.975460 4.493587 3.810199 3.258342 19 C 4.181519 3.781355 5.089012 4.491478 3.766190 20 C 3.781990 4.181518 4.492550 5.089107 2.828962 21 O 4.537245 4.536821 5.410412 5.409773 3.707859 22 O 5.163919 4.523776 6.109722 5.117355 4.835895 23 O 4.524649 5.164028 5.118948 6.110059 3.369475 6 7 8 9 10 6 H 0.000000 7 C 2.560137 0.000000 8 H 2.503437 1.092579 0.000000 9 C 3.665978 1.410096 2.234384 0.000000 10 H 4.406717 2.234347 2.693909 1.092570 0.000000 11 C 3.801511 2.921198 3.630247 2.170446 2.423661 12 H 4.882605 3.665995 4.407555 2.560220 2.504380 13 C 2.206080 2.833677 3.514754 3.190388 4.056712 14 H 2.489023 2.888971 3.659624 3.403277 4.424274 15 H 2.592944 3.887387 4.437988 4.278189 5.078342 16 C 3.506889 3.189834 4.056428 2.833957 3.515295 17 H 4.169489 3.402211 4.423392 2.889217 3.660517 18 H 4.214750 4.277768 5.078310 3.887599 4.438487 19 C 4.455835 2.330074 3.345955 1.488183 2.248277 20 C 2.953452 1.488197 2.248201 2.330058 3.346038 21 O 4.104062 2.360357 3.342102 2.360338 3.342215 22 O 5.596719 3.538907 4.533107 2.503277 2.931784 23 O 3.107119 2.503292 2.931720 3.538894 4.533214 11 12 13 14 15 11 C 0.000000 12 H 1.102249 0.000000 13 C 2.519101 3.506930 0.000000 14 H 3.294806 4.169743 1.124020 0.000000 15 H 3.258203 4.214559 1.126165 1.800461 0.000000 16 C 1.489755 2.206025 1.522087 2.179896 2.170251 17 H 2.154445 2.489025 2.179875 2.291904 2.902509 18 H 2.118086 2.592732 2.170245 2.902346 2.261191 19 C 2.828327 2.952207 3.485267 3.327060 4.571974 20 C 3.765404 4.454771 2.944796 2.415866 3.967646 21 O 3.706846 4.102419 3.346396 2.758682 4.389102 22 O 3.368854 3.105569 4.337819 4.175371 5.340225 23 O 4.834955 5.595458 3.471510 2.692020 4.297864 16 17 18 19 20 16 C 0.000000 17 H 1.124023 0.000000 18 H 1.126165 1.800458 0.000000 19 C 2.945068 2.416107 3.967643 0.000000 20 C 3.483927 3.324760 4.570646 2.279629 0.000000 21 O 3.345567 2.756964 4.388070 1.409632 1.409630 22 O 3.472362 2.693425 4.298339 1.220535 3.406714 23 O 4.335978 4.172373 5.338322 3.406711 1.220536 21 22 23 21 O 0.000000 22 O 2.233960 0.000000 23 O 2.233951 4.437557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.307037 -0.697066 -0.663900 2 6 0 2.306281 0.699674 -0.662904 3 1 0 2.915798 -1.252512 -1.391752 4 1 0 2.914437 1.256816 -1.389967 5 6 0 1.371366 -1.355254 0.133335 6 1 0 1.213108 -2.441081 0.029012 7 6 0 -0.291930 -0.704861 -1.100015 8 1 0 0.066227 -1.346583 -1.908497 9 6 0 -0.292197 0.705236 -1.099768 10 1 0 0.066115 1.347326 -1.907878 11 6 0 1.369890 1.355711 0.135216 12 1 0 1.210454 2.441522 0.032520 13 6 0 0.966187 -0.761970 1.438411 14 1 0 -0.044346 -1.147754 1.744049 15 1 0 1.693401 -1.131544 2.214827 16 6 0 0.965187 0.760116 1.439383 17 1 0 -0.045939 1.144148 1.745278 18 1 0 1.691708 1.129646 2.216469 19 6 0 -1.425318 1.139657 -0.238372 20 6 0 -1.424768 -1.139972 -0.238571 21 8 0 -2.077215 -0.000360 0.273928 22 8 0 -1.886400 2.218483 0.098145 23 8 0 -1.885306 -2.219074 0.097808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200914 0.8808928 0.6754358 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5635480577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 0.000094 -0.000029 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198293100E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9989 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 0.000006164 0.000037043 0.000002867 2 6 -0.000014298 -0.000023983 -0.000010918 3 1 0.000001975 0.000000335 0.000000272 4 1 -0.000000567 0.000000195 0.000000277 5 6 -0.000009461 0.000008990 -0.000000434 6 1 -0.000000254 0.000001596 0.000006103 7 6 0.000001558 0.000000361 -0.000011663 8 1 -0.000004677 -0.000001686 -0.000000147 9 6 0.000008872 0.000008753 0.000001621 10 1 0.000002244 -0.000006617 0.000000270 11 6 0.000001568 -0.000018110 0.000007755 12 1 0.000000200 -0.000002177 -0.000002140 13 6 -0.000002293 -0.000006936 -0.000005226 14 1 -0.000004575 -0.000001377 0.000006830 15 1 0.000000591 0.000000459 -0.000000449 16 6 0.000006369 0.000003245 0.000008425 17 1 -0.000002689 0.000000614 0.000003809 18 1 0.000000247 0.000000083 0.000000006 19 6 0.000002013 -0.000004972 -0.000000898 20 6 0.000004113 0.000005652 -0.000007462 21 8 0.000001002 -0.000001392 0.000002974 22 8 0.000000878 -0.000000829 -0.000000526 23 8 0.000001020 0.000000752 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037043 RMS 0.000007371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028951 RMS 0.000004213 Search for a saddle point. Step number 40 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07670 0.00167 0.00397 0.00767 0.00788 Eigenvalues --- 0.01101 0.01227 0.01488 0.01839 0.02434 Eigenvalues --- 0.02502 0.02702 0.03061 0.03316 0.03427 Eigenvalues --- 0.03653 0.03745 0.03813 0.03955 0.04007 Eigenvalues --- 0.04192 0.04220 0.04317 0.04694 0.06344 Eigenvalues --- 0.06687 0.06873 0.07017 0.07263 0.08357 Eigenvalues --- 0.08672 0.10219 0.10261 0.10880 0.11314 Eigenvalues --- 0.13334 0.15015 0.16973 0.17001 0.24373 Eigenvalues --- 0.28381 0.29676 0.30356 0.31284 0.32236 Eigenvalues --- 0.32286 0.32335 0.33116 0.33456 0.34588 Eigenvalues --- 0.35931 0.36801 0.36988 0.37251 0.37955 Eigenvalues --- 0.39587 0.41251 0.48739 0.51443 0.59226 Eigenvalues --- 0.72523 1.18811 1.19626 Eigenvectors required to have negative eigenvalues: R7 R13 D13 R10 D10 1 -0.59428 -0.56999 0.13229 0.13124 -0.12973 D65 D7 D28 D41 D61 1 -0.12593 -0.12580 0.12311 0.11693 -0.11289 RFO step: Lambda0=2.863310880D-09 Lambda=-4.64820586D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047076 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 0.00003 0.00000 0.00004 0.00004 2.63949 R2 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R3 2.63498 -0.00001 0.00000 0.00001 0.00001 2.63500 R4 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R5 2.63494 0.00002 0.00000 0.00006 0.00006 2.63500 R6 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10150 0.00002 0.00000 -0.00002 -0.00002 4.10148 R8 2.81523 0.00001 0.00000 0.00000 0.00000 2.81523 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.66470 0.00001 0.00000 0.00002 0.00002 2.66472 R11 2.81228 0.00000 0.00000 -0.00002 -0.00002 2.81227 R12 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R13 4.10155 0.00001 0.00000 -0.00011 -0.00011 4.10144 R14 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81523 0.00001 0.00000 0.00002 0.00002 2.81525 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R20 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A2 2.06152 0.00000 0.00000 0.00001 0.00001 2.06152 A3 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A4 2.10129 0.00000 0.00000 0.00001 0.00001 2.10129 A5 2.06152 -0.00001 0.00000 -0.00001 -0.00001 2.06151 A6 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A7 2.10276 0.00000 0.00000 0.00005 0.00005 2.10282 A8 1.61871 0.00000 0.00000 -0.00018 -0.00018 1.61853 A9 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A10 1.70256 0.00000 0.00000 0.00004 0.00004 1.70260 A11 2.02214 0.00000 0.00000 -0.00004 -0.00004 2.02210 A12 1.74167 0.00000 0.00000 0.00017 0.00017 1.74184 A13 1.56407 0.00000 0.00000 0.00014 0.00014 1.56421 A14 1.87518 0.00000 0.00000 -0.00004 -0.00004 1.87515 A15 1.73839 0.00000 0.00000 -0.00025 -0.00025 1.73814 A16 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A17 2.10150 0.00000 0.00000 0.00007 0.00007 2.10157 A18 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A19 2.19876 0.00000 0.00000 0.00001 0.00001 2.19876 A20 1.87512 0.00000 0.00000 0.00005 0.00005 1.87518 A21 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A22 1.56438 0.00000 0.00000 -0.00016 -0.00016 1.56422 A23 2.10166 0.00000 0.00000 -0.00008 -0.00008 2.10157 A24 1.73781 0.00000 0.00000 0.00034 0.00034 1.73815 A25 1.61838 0.00000 0.00000 0.00015 0.00015 1.61853 A26 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A27 2.08912 0.00000 0.00000 -0.00006 -0.00006 2.08906 A28 1.70262 0.00000 0.00000 0.00000 0.00000 1.70263 A29 1.74190 0.00000 0.00000 -0.00005 -0.00005 1.74185 A30 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A31 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A32 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87300 A33 1.98120 0.00001 0.00000 0.00005 0.00005 1.98125 A34 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A35 1.92032 -0.00001 0.00000 -0.00002 -0.00002 1.92031 A36 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A37 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A38 1.92412 0.00000 0.00000 0.00003 0.00003 1.92415 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85504 A43 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D2 2.97310 0.00000 0.00000 -0.00002 -0.00002 2.97308 D3 -2.97313 0.00000 0.00000 0.00000 0.00000 -2.97313 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 2.94897 0.00000 0.00000 0.00003 0.00003 2.94901 D6 1.19633 0.00000 0.00000 0.00009 0.00009 1.19642 D7 -0.59969 0.00000 0.00000 0.00000 0.00000 -0.59969 D8 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D9 -1.77615 0.00000 0.00000 0.00015 0.00015 -1.77601 D10 2.71102 0.00000 0.00000 0.00006 0.00006 2.71107 D11 -1.19650 0.00000 0.00000 0.00009 0.00009 -1.19641 D12 -2.94903 0.00000 0.00000 0.00000 0.00000 -2.94903 D13 0.59960 0.00000 0.00000 0.00011 0.00011 0.59970 D14 1.77594 0.00000 0.00000 0.00012 0.00012 1.77606 D15 0.02341 0.00000 0.00000 0.00003 0.00003 0.02344 D16 -2.71115 0.00000 0.00000 0.00013 0.00013 -2.71102 D17 1.19618 0.00000 0.00000 -0.00072 -0.00072 1.19546 D18 -1.03541 -0.00001 0.00000 -0.00074 -0.00074 -1.03615 D19 -2.97845 -0.00001 0.00000 -0.00065 -0.00065 -2.97910 D20 -0.91984 0.00000 0.00000 -0.00074 -0.00074 -0.92058 D21 3.13175 -0.00001 0.00000 -0.00076 -0.00076 3.13099 D22 1.18871 0.00000 0.00000 -0.00067 -0.00067 1.18805 D23 -2.97920 -0.00001 0.00000 -0.00075 -0.00075 -2.97995 D24 1.07239 -0.00001 0.00000 -0.00077 -0.00077 1.07162 D25 -0.87065 -0.00001 0.00000 -0.00068 -0.00068 -0.87133 D26 2.73742 0.00000 0.00000 -0.00012 -0.00012 2.73730 D27 -1.53259 0.00000 0.00000 -0.00015 -0.00015 -1.53274 D28 0.57400 0.00000 0.00000 -0.00015 -0.00015 0.57385 D29 -0.79308 0.00000 0.00000 -0.00013 -0.00013 -0.79321 D30 1.22010 0.00000 0.00000 -0.00016 -0.00016 1.21993 D31 -2.95650 0.00000 0.00000 -0.00016 -0.00016 -2.95666 D32 1.01164 0.00000 0.00000 0.00000 0.00000 1.01164 D33 3.02482 0.00000 0.00000 -0.00003 -0.00003 3.02479 D34 -1.15177 0.00001 0.00000 -0.00003 -0.00003 -1.15181 D35 1.79150 0.00000 0.00000 0.00066 0.00066 1.79215 D36 -0.00082 0.00000 0.00000 0.00082 0.00082 0.00000 D37 -1.85348 0.00000 0.00000 0.00042 0.00042 -1.85306 D38 -0.00048 0.00000 0.00000 0.00051 0.00051 0.00003 D39 -1.79280 0.00000 0.00000 0.00068 0.00068 -1.79212 D40 2.63773 0.00000 0.00000 0.00028 0.00028 2.63801 D41 -2.63837 0.00000 0.00000 0.00037 0.00037 -2.63800 D42 1.85250 0.00001 0.00000 0.00053 0.00053 1.85303 D43 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D44 1.93953 0.00000 0.00000 -0.00029 -0.00029 1.93924 D45 -1.20501 0.00000 0.00000 -0.00026 -0.00026 -1.20527 D46 -2.68136 0.00000 0.00000 -0.00026 -0.00026 -2.68162 D47 0.45728 0.00000 0.00000 -0.00023 -0.00023 0.45706 D48 -0.00975 0.00000 0.00000 -0.00015 -0.00015 -0.00990 D49 3.12890 0.00000 0.00000 -0.00013 -0.00013 3.12877 D50 1.03687 0.00000 0.00000 -0.00072 -0.00072 1.03615 D51 -3.13027 0.00000 0.00000 -0.00070 -0.00070 -3.13098 D52 -1.07092 0.00000 0.00000 -0.00069 -0.00069 -1.07161 D53 -1.19478 0.00000 0.00000 -0.00067 -0.00067 -1.19545 D54 0.92126 0.00000 0.00000 -0.00066 -0.00066 0.92060 D55 2.98061 0.00000 0.00000 -0.00064 -0.00064 2.97997 D56 2.97969 0.00000 0.00000 -0.00059 -0.00059 2.97911 D57 -1.18745 0.00000 0.00000 -0.00057 -0.00057 -1.18803 D58 0.87190 0.00000 0.00000 -0.00056 -0.00056 0.87134 D59 0.01002 0.00000 0.00000 -0.00007 -0.00007 0.00995 D60 -3.12869 0.00000 0.00000 -0.00002 -0.00002 -3.12871 D61 2.68186 0.00000 0.00000 -0.00026 -0.00026 2.68160 D62 -0.45685 0.00000 0.00000 -0.00021 -0.00021 -0.45706 D63 -1.93897 0.00000 0.00000 -0.00026 -0.00026 -1.93923 D64 1.20551 0.00000 0.00000 -0.00021 -0.00021 1.20529 D65 -0.57362 0.00000 0.00000 -0.00025 -0.00025 -0.57388 D66 -2.73704 0.00000 0.00000 -0.00027 -0.00027 -2.73732 D67 1.53299 0.00000 0.00000 -0.00028 -0.00028 1.53272 D68 1.15192 0.00000 0.00000 -0.00013 -0.00013 1.15179 D69 -1.01151 0.00000 0.00000 -0.00015 -0.00015 -1.01166 D70 -3.02465 0.00000 0.00000 -0.00015 -0.00015 -3.02481 D71 2.95681 0.00000 0.00000 -0.00014 -0.00014 2.95667 D72 0.79339 0.00000 0.00000 -0.00016 -0.00016 0.79323 D73 -1.21976 0.00000 0.00000 -0.00017 -0.00017 -1.21992 D74 -0.00025 0.00000 0.00000 0.00026 0.00026 0.00001 D75 2.16526 0.00000 0.00000 0.00028 0.00028 2.16554 D76 -2.08865 0.00000 0.00000 0.00028 0.00028 -2.08837 D77 -2.16574 0.00000 0.00000 0.00021 0.00021 -2.16553 D78 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D79 2.02904 0.00000 0.00000 0.00023 0.00023 2.02927 D80 2.08814 0.00000 0.00000 0.00025 0.00025 2.08839 D81 -2.02954 0.00000 0.00000 0.00028 0.00028 -2.02927 D82 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00001 D83 -0.01612 0.00000 0.00000 -0.00002 -0.00002 -0.01614 D84 3.12320 0.00000 0.00000 -0.00006 -0.00006 3.12314 D85 0.01602 0.00000 0.00000 0.00011 0.00011 0.01612 D86 -3.12325 0.00000 0.00000 0.00009 0.00009 -3.12316 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.180938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596785 0.871078 0.087630 2 6 0 -0.558175 -0.524951 0.064114 3 1 0 -1.229666 1.422116 -0.622787 4 1 0 -1.160329 -1.085914 -0.664997 5 6 0 0.330911 1.540780 0.884609 6 1 0 0.458347 2.632162 0.797448 7 6 0 1.994900 0.957338 -0.380859 8 1 0 1.608663 1.602252 -1.173723 9 6 0 2.033868 -0.452031 -0.404587 10 1 0 1.683131 -1.090242 -1.219077 11 6 0 0.405861 -1.168795 0.838966 12 1 0 0.593324 -2.247919 0.715273 13 6 0 0.768790 0.936409 2.173941 14 1 0 1.772410 1.344223 2.473694 15 1 0 0.041968 1.272717 2.965697 16 6 0 0.810862 -0.584874 2.148320 17 1 0 1.835760 -0.946469 2.435116 18 1 0 0.104465 -0.987275 2.927632 19 6 0 3.189488 -0.869201 0.435189 20 6 0 3.126460 1.409240 0.473577 21 8 0 3.816435 0.279741 0.958582 22 8 0 3.684303 -1.940303 0.747604 23 8 0 3.561590 2.494931 0.822351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396761 0.000000 3 H 1.099488 2.171129 0.000000 4 H 2.171140 1.099488 2.509344 0.000000 5 C 1.394380 2.393935 2.172952 3.394790 0.000000 6 H 2.172225 3.396830 2.516081 4.310794 1.102249 7 C 2.635100 2.985527 3.266859 3.769759 2.170408 8 H 2.643790 3.279089 2.896911 3.892603 2.423461 9 C 2.985504 2.635088 3.769708 3.266882 2.921196 10 H 3.279066 2.643783 3.892543 2.896944 3.629913 11 C 2.393927 1.394380 3.394774 2.172953 2.710996 12 H 3.396828 2.172229 4.310784 2.516088 3.801549 13 C 2.494345 2.889252 3.471516 3.983825 1.489758 14 H 3.395623 3.838165 4.313551 4.935373 2.154471 15 H 2.975330 3.465684 3.810064 4.493395 2.118083 16 C 2.889241 2.494347 3.983817 3.471511 2.519072 17 H 3.838156 3.395622 4.935362 4.313548 3.294700 18 H 3.465666 2.975327 4.493389 3.810042 3.258263 19 C 4.181534 3.781691 5.089044 4.492024 3.765826 20 C 3.781683 4.181542 4.491994 5.089077 2.828665 21 O 4.537041 4.537049 5.410072 5.410102 3.707367 22 O 5.164024 4.524268 6.109904 5.118191 4.835488 23 O 4.524246 5.164018 5.118153 6.109925 3.369210 6 7 8 9 10 6 H 0.000000 7 C 2.560163 0.000000 8 H 2.503889 1.092578 0.000000 9 C 3.665979 1.410108 2.234379 0.000000 10 H 4.407126 2.234367 2.693905 1.092577 0.000000 11 C 3.801546 2.921209 3.629925 2.170388 2.423454 12 H 4.882639 3.666006 4.407158 2.560170 2.503918 13 C 2.206057 2.833864 3.515052 3.190140 4.056588 14 H 2.489046 2.889231 3.660198 3.402851 4.423929 15 H 2.592830 3.887524 4.438235 4.277995 5.078319 16 C 3.506914 3.190159 4.056597 2.833854 3.515055 17 H 4.169631 3.402870 4.423943 2.889226 3.660204 18 H 4.214646 4.278011 5.078324 3.887514 4.438241 19 C 4.455323 2.330069 3.345995 1.488191 2.248237 20 C 2.952839 1.488189 2.248235 2.330078 3.345996 21 O 4.103243 2.360346 3.342157 2.360353 3.342161 22 O 5.596134 3.538903 4.533153 2.503284 2.931745 23 O 3.106377 2.503283 2.931742 3.538912 4.533156 11 12 13 14 15 11 C 0.000000 12 H 1.102248 0.000000 13 C 2.519079 3.506914 0.000000 14 H 3.294701 4.169625 1.124019 0.000000 15 H 3.258279 4.214650 1.126167 1.800447 0.000000 16 C 1.489765 2.206052 1.522080 2.179876 2.170241 17 H 2.154469 2.489032 2.179878 2.291893 2.902411 18 H 2.118092 2.592824 2.170239 2.902410 2.261176 19 C 2.828670 2.952860 3.484719 3.326088 4.571451 20 C 3.765825 4.455335 2.945066 2.416225 3.967794 21 O 3.707368 4.103256 3.346110 2.758029 4.388748 22 O 3.369236 3.106417 4.337064 4.174067 5.339479 23 O 4.835473 5.596133 3.472107 2.692997 4.298312 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800449 0.000000 19 C 2.945084 2.416249 3.967818 0.000000 20 C 3.484716 3.326095 4.571446 2.279636 0.000000 21 O 3.346118 2.758046 4.388759 1.409635 1.409632 22 O 3.472154 2.693049 4.298374 1.220535 3.406717 23 O 4.337039 4.174055 5.339446 3.406720 1.220535 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233959 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.306622 -0.698368 -0.663502 2 6 0 2.306627 0.698392 -0.663491 3 1 0 2.915014 -1.254648 -1.391021 4 1 0 2.915051 1.254696 -1.390965 5 6 0 1.370623 -1.355496 0.134235 6 1 0 1.211759 -2.441315 0.030739 7 6 0 -0.292091 -0.705043 -1.099850 8 1 0 0.066131 -1.346942 -1.908163 9 6 0 -0.292076 0.705064 -1.099827 10 1 0 0.066139 1.346964 -1.908141 11 6 0 1.370620 1.355499 0.134256 12 1 0 1.211766 2.441324 0.030807 13 6 0 0.965833 -0.761054 1.438904 14 1 0 -0.044949 -1.145958 1.744824 15 1 0 1.692804 -1.130616 2.215557 16 6 0 0.965840 0.761026 1.438921 17 1 0 -0.044938 1.145934 1.744850 18 1 0 1.692818 1.130560 2.215579 19 6 0 -1.425083 1.139818 -0.238435 20 6 0 -1.425077 -1.139818 -0.238445 21 8 0 -2.077229 -0.000005 0.273989 22 8 0 -1.885941 2.218776 0.097964 23 8 0 -1.885908 -2.218785 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808659 0.6754201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607312092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000017 0.000140 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198509972E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9989 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 0.000003591 0.000002447 -0.000000547 2 6 0.000003405 -0.000002161 0.000003401 3 1 -0.000000734 0.000000712 0.000001176 4 1 0.000000755 0.000000578 -0.000000108 5 6 -0.000004327 -0.000000730 -0.000005942 6 1 -0.000001165 0.000000131 0.000000986 7 6 -0.000004175 0.000001834 0.000002134 8 1 0.000001277 0.000000230 -0.000000403 9 6 0.000001912 0.000000613 -0.000000895 10 1 0.000000907 -0.000001967 -0.000000543 11 6 -0.000004204 0.000001763 0.000000170 12 1 -0.000000689 -0.000000179 -0.000000538 13 6 0.000000883 -0.000000698 0.000002488 14 1 -0.000000335 0.000000145 0.000000245 15 1 0.000000195 -0.000000074 0.000000380 16 6 0.000001431 -0.000000597 -0.000001099 17 1 -0.000000288 0.000000282 0.000000604 18 1 0.000000073 -0.000000421 -0.000000127 19 6 0.000000983 -0.000000966 -0.000000133 20 6 0.000000753 0.000000639 -0.000001779 21 8 -0.000000100 -0.000001215 0.000000034 22 8 -0.000000234 -0.000000278 0.000000472 23 8 0.000000085 -0.000000088 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004400 RMS 0.000000728 Search for a saddle point. Step number 41 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 7 8 9 10 11 12 14 15 16 20 21 22 23 26 30 31 32 33 34 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07696 0.00138 0.00381 0.00746 0.00759 Eigenvalues --- 0.01088 0.01217 0.01491 0.01826 0.02436 Eigenvalues --- 0.02504 0.02700 0.03054 0.03310 0.03451 Eigenvalues --- 0.03653 0.03752 0.03800 0.03961 0.04018 Eigenvalues --- 0.04194 0.04214 0.04335 0.04722 0.06339 Eigenvalues --- 0.06686 0.06868 0.07018 0.07263 0.08370 Eigenvalues --- 0.08712 0.10221 0.10267 0.10885 0.11365 Eigenvalues --- 0.13336 0.15018 0.16969 0.17006 0.24402 Eigenvalues --- 0.28397 0.29676 0.30375 0.31294 0.32236 Eigenvalues --- 0.32288 0.32335 0.33118 0.33456 0.34605 Eigenvalues --- 0.35938 0.36803 0.36998 0.37261 0.38006 Eigenvalues --- 0.39598 0.41250 0.48812 0.51604 0.59254 Eigenvalues --- 0.72573 1.18811 1.19627 Eigenvectors required to have negative eigenvalues: R7 R13 D13 R10 D10 1 -0.59187 -0.56863 0.13402 0.13186 -0.13109 D65 D7 D28 D41 D61 1 -0.12878 -0.12643 0.12240 0.11923 -0.11506 RFO step: Lambda0=3.131878784D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R2 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R3 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10148 0.00000 0.00000 -0.00002 -0.00002 4.10145 R8 2.81523 0.00000 0.00000 0.00001 0.00001 2.81525 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R10 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R11 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 4.10144 0.00000 0.00000 0.00002 0.00002 4.10146 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A3 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A4 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A5 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A8 1.61853 0.00000 0.00000 0.00000 0.00000 1.61853 A9 2.08907 0.00000 0.00000 0.00000 0.00000 2.08906 A10 1.70260 0.00000 0.00000 0.00003 0.00003 1.70263 A11 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A12 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A13 1.56421 0.00000 0.00000 0.00001 0.00001 1.56422 A14 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A15 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A16 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A17 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A18 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A19 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A20 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87517 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A23 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A24 1.73815 0.00000 0.00000 0.00000 0.00000 1.73815 A25 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A26 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A27 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A28 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A29 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A30 2.02209 0.00000 0.00000 0.00001 0.00001 2.02209 A31 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A43 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.97308 0.00000 0.00000 0.00004 0.00004 2.97312 D3 -2.97313 0.00000 0.00000 0.00001 0.00001 -2.97312 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.94901 0.00000 0.00000 0.00003 0.00003 2.94904 D6 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D7 -0.59969 0.00000 0.00000 0.00000 0.00000 -0.59968 D8 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D9 -1.77601 0.00000 0.00000 -0.00004 -0.00004 -1.77604 D10 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D11 -1.19641 0.00000 0.00000 0.00000 0.00000 -1.19641 D12 -2.94903 0.00000 0.00000 0.00000 0.00000 -2.94903 D13 0.59970 0.00000 0.00000 -0.00001 -0.00001 0.59969 D14 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D15 0.02344 0.00000 0.00000 -0.00001 -0.00001 0.02343 D16 -2.71102 0.00000 0.00000 -0.00002 -0.00002 -2.71103 D17 1.19546 0.00000 0.00000 0.00001 0.00001 1.19548 D18 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D19 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97910 D20 -0.92058 0.00000 0.00000 0.00001 0.00001 -0.92057 D21 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D22 1.18805 0.00000 0.00000 -0.00001 -0.00001 1.18804 D23 -2.97995 0.00000 0.00000 0.00001 0.00001 -2.97994 D24 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D25 -0.87133 0.00000 0.00000 -0.00001 -0.00001 -0.87133 D26 2.73730 0.00000 0.00000 0.00001 0.00001 2.73730 D27 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D28 0.57385 0.00000 0.00000 0.00001 0.00001 0.57386 D29 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79323 D30 1.21993 0.00000 0.00000 -0.00002 -0.00002 1.21991 D31 -2.95666 0.00000 0.00000 -0.00002 -0.00002 -2.95668 D32 1.01164 0.00000 0.00000 0.00001 0.00001 1.01165 D33 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D34 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D35 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D38 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D39 -1.79212 0.00000 0.00000 -0.00003 -0.00003 -1.79215 D40 2.63801 0.00000 0.00000 -0.00002 -0.00002 2.63798 D41 -2.63800 0.00000 0.00000 0.00003 0.00003 -2.63797 D42 1.85303 0.00000 0.00000 0.00002 0.00002 1.85305 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 1.93924 0.00000 0.00000 0.00000 0.00000 1.93925 D45 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D46 -2.68162 0.00000 0.00000 0.00002 0.00002 -2.68159 D47 0.45706 0.00000 0.00000 0.00002 0.00002 0.45708 D48 -0.00990 0.00000 0.00000 -0.00002 -0.00002 -0.00992 D49 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D50 1.03615 0.00000 0.00000 0.00000 0.00000 1.03616 D51 -3.13098 0.00000 0.00000 -0.00001 -0.00001 -3.13099 D52 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07161 D53 -1.19545 0.00000 0.00000 -0.00002 -0.00002 -1.19547 D54 0.92060 0.00000 0.00000 -0.00003 -0.00003 0.92058 D55 2.97997 0.00000 0.00000 -0.00002 -0.00002 2.97995 D56 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D57 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18803 D58 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D59 0.00995 0.00000 0.00000 -0.00003 -0.00003 0.00992 D60 -3.12871 0.00000 0.00000 -0.00004 -0.00004 -3.12876 D61 2.68160 0.00000 0.00000 -0.00002 -0.00002 2.68158 D62 -0.45706 0.00000 0.00000 -0.00003 -0.00003 -0.45709 D63 -1.93923 0.00000 0.00000 -0.00002 -0.00002 -1.93925 D64 1.20529 0.00000 0.00000 -0.00003 -0.00003 1.20526 D65 -0.57388 0.00000 0.00000 0.00002 0.00002 -0.57386 D66 -2.73732 0.00000 0.00000 0.00001 0.00001 -2.73730 D67 1.53272 0.00000 0.00000 0.00002 0.00002 1.53274 D68 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D69 -1.01166 0.00000 0.00000 0.00001 0.00001 -1.01165 D70 -3.02481 0.00000 0.00000 0.00001 0.00001 -3.02479 D71 2.95667 0.00000 0.00000 0.00001 0.00001 2.95668 D72 0.79323 0.00000 0.00000 0.00000 0.00000 0.79323 D73 -1.21992 0.00000 0.00000 0.00001 0.00001 -1.21991 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D76 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D77 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D80 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D81 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02926 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.01614 0.00000 0.00000 0.00002 0.00002 -0.01612 D84 3.12314 0.00000 0.00000 0.00003 0.00003 3.12317 D85 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12317 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.697069D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R11 R(7,20) 1.4882 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 2.1704 -DE/DX = 0.0 ! ! R14 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4898 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3943 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1166 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7679 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.3953 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.1159 -DE/DX = 0.0 ! ! A6 A(4,2,11) 120.7679 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4824 -DE/DX = 0.0 ! ! A8 A(1,5,7) 92.7347 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.6946 -DE/DX = 0.0 ! ! A10 A(6,5,7) 97.5518 -DE/DX = 0.0 ! ! A11 A(6,5,13) 115.8578 -DE/DX = 0.0 ! ! A12 A(7,5,13) 99.8003 -DE/DX = 0.0 ! ! A13 A(5,7,8) 89.6226 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.438 -DE/DX = 0.0 ! ! A15 A(5,7,20) 99.5878 -DE/DX = 0.0 ! ! A16 A(8,7,9) 125.981 -DE/DX = 0.0 ! ! A17 A(8,7,20) 120.4111 -DE/DX = 0.0 ! ! A18 A(9,7,20) 106.9866 -DE/DX = 0.0 ! ! A19 A(7,9,10) 125.9798 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4398 -DE/DX = 0.0 ! ! A21 A(7,9,19) 106.986 -DE/DX = 0.0 ! ! A22 A(10,9,11) 89.6233 -DE/DX = 0.0 ! ! A23 A(10,9,19) 120.4112 -DE/DX = 0.0 ! ! A24 A(11,9,19) 99.5889 -DE/DX = 0.0 ! ! A25 A(2,11,9) 92.7349 -DE/DX = 0.0 ! ! A26 A(2,11,12) 120.4828 -DE/DX = 0.0 ! ! A27 A(2,11,16) 119.6943 -DE/DX = 0.0 ! ! A28 A(9,11,12) 97.5534 -DE/DX = 0.0 ! ! A29 A(9,11,16) 99.8004 -DE/DX = 0.0 ! ! A30 A(12,11,16) 115.857 -DE/DX = 0.0 ! ! A31 A(5,13,14) 110.2462 -DE/DX = 0.0 ! ! A32 A(5,13,15) 107.3147 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.5174 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2855 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0254 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1564 -DE/DX = 0.0 ! ! A37 A(11,16,13) 113.5175 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.2456 -DE/DX = 0.0 ! ! A39 A(11,16,18) 107.3151 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0255 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1563 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2858 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0509 -DE/DX = 0.0 ! ! A44 A(9,19,22) 134.8497 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0991 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0507 -DE/DX = 0.0 ! ! A47 A(7,20,23) 134.8498 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0994 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 170.3448 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -170.3479 -DE/DX = 0.0 ! ! D4 D(5,1,2,11) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 168.9657 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 68.5499 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -34.3594 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -1.3419 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -101.7577 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 155.3329 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) -68.5493 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -168.9672 -DE/DX = 0.0 ! ! D13 D(1,2,11,16) 34.3603 -DE/DX = 0.0 ! ! D14 D(4,2,11,9) 101.7607 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) 1.3428 -DE/DX = 0.0 ! ! D16 D(4,2,11,16) -155.3297 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 68.495 -DE/DX = 0.0 ! ! D18 D(1,5,7,9) -59.3671 -DE/DX = 0.0 ! ! D19 D(1,5,7,20) -170.6897 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -52.7452 -DE/DX = 0.0 ! ! D21 D(6,5,7,9) 179.3926 -DE/DX = 0.0 ! ! D22 D(6,5,7,20) 68.07 -DE/DX = 0.0 ! ! D23 D(13,5,7,8) -170.7387 -DE/DX = 0.0 ! ! D24 D(13,5,7,9) 61.3992 -DE/DX = 0.0 ! ! D25 D(13,5,7,20) -49.9235 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 156.8356 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -87.8196 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) 32.8792 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -45.4477 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 69.8971 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) -169.4041 -DE/DX = 0.0 ! ! D32 D(7,5,13,14) 57.9627 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 173.3076 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) -65.9936 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 102.6829 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D37 D(5,7,9,19) -106.1723 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -102.6811 -DE/DX = 0.0 ! ! D40 D(8,7,9,19) 151.1466 -DE/DX = 0.0 ! ! D41 D(20,7,9,10) -151.1464 -DE/DX = 0.0 ! ! D42 D(20,7,9,11) 106.1707 -DE/DX = 0.0 ! ! D43 D(20,7,9,19) -0.0016 -DE/DX = 0.0 ! ! D44 D(5,7,20,21) 111.1104 -DE/DX = 0.0 ! ! D45 D(5,7,20,23) -69.057 -DE/DX = 0.0 ! ! D46 D(8,7,20,21) -153.6453 -DE/DX = 0.0 ! ! D47 D(8,7,20,23) 26.1874 -DE/DX = 0.0 ! ! D48 D(9,7,20,21) -0.5672 -DE/DX = 0.0 ! ! D49 D(9,7,20,23) 179.2654 -DE/DX = 0.0 ! ! D50 D(7,9,11,2) 59.3673 -DE/DX = 0.0 ! ! D51 D(7,9,11,12) -179.3917 -DE/DX = 0.0 ! ! D52 D(7,9,11,16) -61.3987 -DE/DX = 0.0 ! ! D53 D(10,9,11,2) -68.4943 -DE/DX = 0.0 ! ! D54 D(10,9,11,12) 52.7467 -DE/DX = 0.0 ! ! D55 D(10,9,11,16) 170.7397 -DE/DX = 0.0 ! ! D56 D(19,9,11,2) 170.6902 -DE/DX = 0.0 ! ! D57 D(19,9,11,12) -68.0689 -DE/DX = 0.0 ! ! D58 D(19,9,11,16) 49.9241 -DE/DX = 0.0 ! ! D59 D(7,9,19,21) 0.57 -DE/DX = 0.0 ! ! D60 D(7,9,19,22) -179.2621 -DE/DX = 0.0 ! ! D61 D(10,9,19,21) 153.6444 -DE/DX = 0.0 ! ! D62 D(10,9,19,22) -26.1877 -DE/DX = 0.0 ! ! D63 D(11,9,19,21) -111.1098 -DE/DX = 0.0 ! ! D64 D(11,9,19,22) 69.0582 -DE/DX = 0.0 ! ! D65 D(2,11,16,13) -32.8806 -DE/DX = 0.0 ! ! D66 D(2,11,16,17) -156.8367 -DE/DX = 0.0 ! ! D67 D(2,11,16,18) 87.8183 -DE/DX = 0.0 ! ! D68 D(9,11,16,13) 65.9925 -DE/DX = 0.0 ! ! D69 D(9,11,16,17) -57.9636 -DE/DX = 0.0 ! ! D70 D(9,11,16,18) -173.3086 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) 169.4047 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 45.4485 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -69.8964 -DE/DX = 0.0 ! ! D74 D(5,13,16,11) 0.0007 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 124.0764 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -119.6549 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -124.0756 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2688 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 119.6559 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2684 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -0.9248 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9426 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) 0.9238 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596785 0.871078 0.087630 2 6 0 -0.558175 -0.524951 0.064114 3 1 0 -1.229666 1.422116 -0.622787 4 1 0 -1.160329 -1.085914 -0.664997 5 6 0 0.330911 1.540780 0.884609 6 1 0 0.458347 2.632162 0.797448 7 6 0 1.994900 0.957338 -0.380859 8 1 0 1.608663 1.602252 -1.173723 9 6 0 2.033868 -0.452031 -0.404587 10 1 0 1.683131 -1.090242 -1.219077 11 6 0 0.405861 -1.168795 0.838966 12 1 0 0.593324 -2.247919 0.715273 13 6 0 0.768790 0.936409 2.173941 14 1 0 1.772410 1.344223 2.473694 15 1 0 0.041968 1.272717 2.965697 16 6 0 0.810862 -0.584874 2.148320 17 1 0 1.835760 -0.946469 2.435116 18 1 0 0.104465 -0.987275 2.927632 19 6 0 3.189488 -0.869201 0.435189 20 6 0 3.126460 1.409240 0.473577 21 8 0 3.816435 0.279741 0.958582 22 8 0 3.684303 -1.940303 0.747604 23 8 0 3.561590 2.494931 0.822351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396761 0.000000 3 H 1.099488 2.171129 0.000000 4 H 2.171140 1.099488 2.509344 0.000000 5 C 1.394380 2.393935 2.172952 3.394790 0.000000 6 H 2.172225 3.396830 2.516081 4.310794 1.102249 7 C 2.635100 2.985527 3.266859 3.769759 2.170408 8 H 2.643790 3.279089 2.896911 3.892603 2.423461 9 C 2.985504 2.635088 3.769708 3.266882 2.921196 10 H 3.279066 2.643783 3.892543 2.896944 3.629913 11 C 2.393927 1.394380 3.394774 2.172953 2.710996 12 H 3.396828 2.172229 4.310784 2.516088 3.801549 13 C 2.494345 2.889252 3.471516 3.983825 1.489758 14 H 3.395623 3.838165 4.313551 4.935373 2.154471 15 H 2.975330 3.465684 3.810064 4.493395 2.118083 16 C 2.889241 2.494347 3.983817 3.471511 2.519072 17 H 3.838156 3.395622 4.935362 4.313548 3.294700 18 H 3.465666 2.975327 4.493389 3.810042 3.258263 19 C 4.181534 3.781691 5.089044 4.492024 3.765826 20 C 3.781683 4.181542 4.491994 5.089077 2.828665 21 O 4.537041 4.537049 5.410072 5.410102 3.707367 22 O 5.164024 4.524268 6.109904 5.118191 4.835488 23 O 4.524246 5.164018 5.118153 6.109925 3.369210 6 7 8 9 10 6 H 0.000000 7 C 2.560163 0.000000 8 H 2.503889 1.092578 0.000000 9 C 3.665979 1.410108 2.234379 0.000000 10 H 4.407126 2.234367 2.693905 1.092577 0.000000 11 C 3.801546 2.921209 3.629925 2.170388 2.423454 12 H 4.882639 3.666006 4.407158 2.560170 2.503918 13 C 2.206057 2.833864 3.515052 3.190140 4.056588 14 H 2.489046 2.889231 3.660198 3.402851 4.423929 15 H 2.592830 3.887524 4.438235 4.277995 5.078319 16 C 3.506914 3.190159 4.056597 2.833854 3.515055 17 H 4.169631 3.402870 4.423943 2.889226 3.660204 18 H 4.214646 4.278011 5.078324 3.887514 4.438241 19 C 4.455323 2.330069 3.345995 1.488191 2.248237 20 C 2.952839 1.488189 2.248235 2.330078 3.345996 21 O 4.103243 2.360346 3.342157 2.360353 3.342161 22 O 5.596134 3.538903 4.533153 2.503284 2.931745 23 O 3.106377 2.503283 2.931742 3.538912 4.533156 11 12 13 14 15 11 C 0.000000 12 H 1.102248 0.000000 13 C 2.519079 3.506914 0.000000 14 H 3.294701 4.169625 1.124019 0.000000 15 H 3.258279 4.214650 1.126167 1.800447 0.000000 16 C 1.489765 2.206052 1.522080 2.179876 2.170241 17 H 2.154469 2.489032 2.179878 2.291893 2.902411 18 H 2.118092 2.592824 2.170239 2.902410 2.261176 19 C 2.828670 2.952860 3.484719 3.326088 4.571451 20 C 3.765825 4.455335 2.945066 2.416225 3.967794 21 O 3.707368 4.103256 3.346110 2.758029 4.388748 22 O 3.369236 3.106417 4.337064 4.174067 5.339479 23 O 4.835473 5.596133 3.472107 2.692997 4.298312 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800449 0.000000 19 C 2.945084 2.416249 3.967818 0.000000 20 C 3.484716 3.326095 4.571446 2.279636 0.000000 21 O 3.346118 2.758046 4.388759 1.409635 1.409632 22 O 3.472154 2.693049 4.298374 1.220535 3.406717 23 O 4.337039 4.174055 5.339446 3.406720 1.220535 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233959 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.306622 -0.698368 -0.663502 2 6 0 2.306627 0.698392 -0.663491 3 1 0 2.915014 -1.254648 -1.391021 4 1 0 2.915051 1.254696 -1.390965 5 6 0 1.370623 -1.355496 0.134235 6 1 0 1.211759 -2.441315 0.030739 7 6 0 -0.292091 -0.705043 -1.099850 8 1 0 0.066131 -1.346942 -1.908163 9 6 0 -0.292076 0.705064 -1.099827 10 1 0 0.066139 1.346964 -1.908141 11 6 0 1.370620 1.355499 0.134256 12 1 0 1.211766 2.441324 0.030807 13 6 0 0.965833 -0.761054 1.438904 14 1 0 -0.044949 -1.145958 1.744824 15 1 0 1.692804 -1.130616 2.215557 16 6 0 0.965840 0.761026 1.438921 17 1 0 -0.044938 1.145934 1.744850 18 1 0 1.692818 1.130560 2.215579 19 6 0 -1.425083 1.139818 -0.238435 20 6 0 -1.425077 -1.139818 -0.238445 21 8 0 -2.077229 -0.000005 0.273989 22 8 0 -1.885941 2.218776 0.097964 23 8 0 -1.885908 -2.218785 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808659 0.6754201 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148964 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859924 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861886 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829377 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205182 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677297 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.148968 2 C -0.148964 3 H 0.140076 4 H 0.140078 5 C -0.080717 6 H 0.138114 7 C -0.205194 8 H 0.170623 9 C -0.205182 10 H 0.170622 11 C -0.080720 12 H 0.138113 13 C -0.151515 14 H 0.107497 15 H 0.102901 16 C -0.151514 17 H 0.107495 18 H 0.102900 19 C 0.322703 20 C 0.322704 21 O -0.264536 22 O -0.263257 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008892 2 C -0.008887 5 C 0.057398 7 C -0.034571 9 C -0.034560 11 C 0.057393 13 C 0.058883 16 C 0.058882 19 C 0.322703 20 C 0.322704 21 O -0.264536 22 O -0.263257 23 O -0.263259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7788 Tot= 5.5639 N-N= 4.705607312092D+02 E-N=-8.432729154182D+02 KE=-4.715048821111D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C10H10O3|CYK13|19-Oct-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||4-2 exo TS||0,1|C,-0.5967847986,0.8710781479,0.0876295032| C,-0.5581753362,-0.5249506537,0.0641141508|H,-1.2296657827,1.422116443 5,-0.6227867404|H,-1.1603291273,-1.08591432,-0.6649973362|C,0.33091055 95,1.5407796635,0.8846087266|H,0.45834651,2.6321617889,0.7974477064|C, 1.9948995731,0.9573383176,-0.3808591859|H,1.6086634077,1.6022519548,-1 .1737234372|C,2.0338683002,-0.4520312093,-0.4045871844|H,1.6831305684, -1.0902420855,-1.2190770128|C,0.4058608287,-1.1687952218,0.838965797|H ,0.5933236469,-2.247919316,0.7152734105|C,0.7687896558,0.9364090374,2. 1739407062|H,1.7724097947,1.344223224,2.4736940181|H,0.0419676985,1.27 27168361,2.9656970374|C,0.8108620182,-0.5848740884,2.1483200201|H,1.83 5759692,-0.9464687799,2.435115813|H,0.1044652216,-0.9872748928,2.92763 17117|C,3.1894879967,-0.8692006112,0.4351888688|C,3.1264597589,1.40924 04891,0.4735772863|O,3.8164347652,0.27974135,0.9585823551|O,3.68430278 91,-1.9403030555,0.7476036747|O,3.5615904094,2.4949314115,0.822350531| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504199|RMSD=9.279e-009|RMSF =1.642e-006|Dipole=-2.0822007,-0.0462549,-0.6738466|PG=C01 [X(C10H10O3 )]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 13:01:25 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" ---------- 4-2 exo TS ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5967847986,0.8710781479,0.0876295032 C,0,-0.5581753362,-0.5249506537,0.0641141508 H,0,-1.2296657827,1.4221164435,-0.6227867404 H,0,-1.1603291273,-1.08591432,-0.6649973362 C,0,0.3309105595,1.5407796635,0.8846087266 H,0,0.45834651,2.6321617889,0.7974477064 C,0,1.9948995731,0.9573383176,-0.3808591859 H,0,1.6086634077,1.6022519548,-1.1737234372 C,0,2.0338683002,-0.4520312093,-0.4045871844 H,0,1.6831305684,-1.0902420855,-1.2190770128 C,0,0.4058608287,-1.1687952218,0.838965797 H,0,0.5933236469,-2.247919316,0.7152734105 C,0,0.7687896558,0.9364090374,2.1739407062 H,0,1.7724097947,1.344223224,2.4736940181 H,0,0.0419676985,1.2727168361,2.9656970374 C,0,0.8108620182,-0.5848740884,2.1483200201 H,0,1.835759692,-0.9464687799,2.435115813 H,0,0.1044652216,-0.9872748928,2.9276317117 C,0,3.1894879967,-0.8692006112,0.4351888688 C,0,3.1264597589,1.4092404891,0.4735772863 O,0,3.8164347652,0.27974135,0.9585823551 O,0,3.6843027891,-1.9403030555,0.7476036747 O,0,3.5615904094,2.4949314115,0.822350531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0995 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.4882 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.1704 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3943 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1166 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7679 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.3953 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 118.1159 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 120.7679 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4824 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 92.7347 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 119.6946 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 97.5518 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 115.8578 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 99.8003 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 89.6226 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.438 calculate D2E/DX2 analytically ! ! A15 A(5,7,20) 99.5878 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 125.981 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 120.4111 calculate D2E/DX2 analytically ! ! A18 A(9,7,20) 106.9866 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 125.9798 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.4398 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 106.986 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 89.6233 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 120.4112 calculate D2E/DX2 analytically ! ! A24 A(11,9,19) 99.5889 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 92.7349 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 120.4828 calculate D2E/DX2 analytically ! ! A27 A(2,11,16) 119.6943 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 97.5534 calculate D2E/DX2 analytically ! ! A29 A(9,11,16) 99.8004 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 115.857 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 110.2462 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 107.3147 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 113.5174 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2855 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0254 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1564 calculate D2E/DX2 analytically ! ! A37 A(11,16,13) 113.5175 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 110.2456 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 107.3151 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0255 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1563 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2858 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.0509 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 134.8497 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.0991 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 109.0507 calculate D2E/DX2 analytically ! ! A47 A(7,20,23) 134.8498 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0994 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0026 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 170.3448 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -170.3479 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,11) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 168.9657 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 68.5499 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -34.3594 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -1.3419 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -101.7577 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 155.3329 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) -68.5493 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) -168.9672 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,16) 34.3603 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,9) 101.7607 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) 1.3428 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,16) -155.3297 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) 68.495 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,9) -59.3671 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,20) -170.6897 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,8) -52.7452 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,9) 179.3926 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,20) 68.07 calculate D2E/DX2 analytically ! ! D23 D(13,5,7,8) -170.7387 calculate D2E/DX2 analytically ! ! D24 D(13,5,7,9) 61.3992 calculate D2E/DX2 analytically ! ! D25 D(13,5,7,20) -49.9235 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 156.8356 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -87.8196 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) 32.8792 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -45.4477 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 69.8971 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) -169.4041 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,14) 57.9627 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,15) 173.3076 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,16) -65.9936 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 102.6829 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,19) -106.1723 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 0.0018 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -102.6811 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,19) 151.1466 calculate D2E/DX2 analytically ! ! D41 D(20,7,9,10) -151.1464 calculate D2E/DX2 analytically ! ! D42 D(20,7,9,11) 106.1707 calculate D2E/DX2 analytically ! ! D43 D(20,7,9,19) -0.0016 calculate D2E/DX2 analytically ! ! D44 D(5,7,20,21) 111.1104 calculate D2E/DX2 analytically ! ! D45 D(5,7,20,23) -69.057 calculate D2E/DX2 analytically ! ! D46 D(8,7,20,21) -153.6453 calculate D2E/DX2 analytically ! ! D47 D(8,7,20,23) 26.1874 calculate D2E/DX2 analytically ! ! D48 D(9,7,20,21) -0.5672 calculate D2E/DX2 analytically ! ! D49 D(9,7,20,23) 179.2654 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,2) 59.3673 calculate D2E/DX2 analytically ! ! D51 D(7,9,11,12) -179.3917 calculate D2E/DX2 analytically ! ! D52 D(7,9,11,16) -61.3987 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,2) -68.4943 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,12) 52.7467 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,16) 170.7397 calculate D2E/DX2 analytically ! ! D56 D(19,9,11,2) 170.6902 calculate D2E/DX2 analytically ! ! D57 D(19,9,11,12) -68.0689 calculate D2E/DX2 analytically ! ! D58 D(19,9,11,16) 49.9241 calculate D2E/DX2 analytically ! ! D59 D(7,9,19,21) 0.57 calculate D2E/DX2 analytically ! ! D60 D(7,9,19,22) -179.2621 calculate D2E/DX2 analytically ! ! D61 D(10,9,19,21) 153.6444 calculate D2E/DX2 analytically ! ! D62 D(10,9,19,22) -26.1877 calculate D2E/DX2 analytically ! ! D63 D(11,9,19,21) -111.1098 calculate D2E/DX2 analytically ! ! D64 D(11,9,19,22) 69.0582 calculate D2E/DX2 analytically ! ! D65 D(2,11,16,13) -32.8806 calculate D2E/DX2 analytically ! ! D66 D(2,11,16,17) -156.8367 calculate D2E/DX2 analytically ! ! D67 D(2,11,16,18) 87.8183 calculate D2E/DX2 analytically ! ! D68 D(9,11,16,13) 65.9925 calculate D2E/DX2 analytically ! ! D69 D(9,11,16,17) -57.9636 calculate D2E/DX2 analytically ! ! D70 D(9,11,16,18) -173.3086 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,13) 169.4047 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) 45.4485 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) -69.8964 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,11) 0.0007 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) 124.0764 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) -119.6549 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,11) -124.0756 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2688 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,11) 119.6559 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2684 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0003 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) -0.9248 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9426 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) 0.9238 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9441 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 -0.596785 0.871078 0.087630 2 6 0 -0.558175 -0.524951 0.064114 3 1 0 -1.229666 1.422116 -0.622787 4 1 0 -1.160329 -1.085914 -0.664997 5 6 0 0.330911 1.540780 0.884609 6 1 0 0.458347 2.632162 0.797448 7 6 0 1.994900 0.957338 -0.380859 8 1 0 1.608663 1.602252 -1.173723 9 6 0 2.033868 -0.452031 -0.404587 10 1 0 1.683131 -1.090242 -1.219077 11 6 0 0.405861 -1.168795 0.838966 12 1 0 0.593324 -2.247919 0.715273 13 6 0 0.768790 0.936409 2.173941 14 1 0 1.772410 1.344223 2.473694 15 1 0 0.041968 1.272717 2.965697 16 6 0 0.810862 -0.584874 2.148320 17 1 0 1.835760 -0.946469 2.435116 18 1 0 0.104465 -0.987275 2.927632 19 6 0 3.189488 -0.869201 0.435189 20 6 0 3.126460 1.409240 0.473577 21 8 0 3.816435 0.279741 0.958582 22 8 0 3.684303 -1.940303 0.747604 23 8 0 3.561590 2.494931 0.822351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396761 0.000000 3 H 1.099488 2.171129 0.000000 4 H 2.171140 1.099488 2.509344 0.000000 5 C 1.394380 2.393935 2.172952 3.394790 0.000000 6 H 2.172225 3.396830 2.516081 4.310794 1.102249 7 C 2.635100 2.985527 3.266859 3.769759 2.170408 8 H 2.643790 3.279089 2.896911 3.892603 2.423461 9 C 2.985504 2.635088 3.769708 3.266882 2.921196 10 H 3.279066 2.643783 3.892543 2.896944 3.629913 11 C 2.393927 1.394380 3.394774 2.172953 2.710996 12 H 3.396828 2.172229 4.310784 2.516088 3.801549 13 C 2.494345 2.889252 3.471516 3.983825 1.489758 14 H 3.395623 3.838165 4.313551 4.935373 2.154471 15 H 2.975330 3.465684 3.810064 4.493395 2.118083 16 C 2.889241 2.494347 3.983817 3.471511 2.519072 17 H 3.838156 3.395622 4.935362 4.313548 3.294700 18 H 3.465666 2.975327 4.493389 3.810042 3.258263 19 C 4.181534 3.781691 5.089044 4.492024 3.765826 20 C 3.781683 4.181542 4.491994 5.089077 2.828665 21 O 4.537041 4.537049 5.410072 5.410102 3.707367 22 O 5.164024 4.524268 6.109904 5.118191 4.835488 23 O 4.524246 5.164018 5.118153 6.109925 3.369210 6 7 8 9 10 6 H 0.000000 7 C 2.560163 0.000000 8 H 2.503889 1.092578 0.000000 9 C 3.665979 1.410108 2.234379 0.000000 10 H 4.407126 2.234367 2.693905 1.092577 0.000000 11 C 3.801546 2.921209 3.629925 2.170388 2.423454 12 H 4.882639 3.666006 4.407158 2.560170 2.503918 13 C 2.206057 2.833864 3.515052 3.190140 4.056588 14 H 2.489046 2.889231 3.660198 3.402851 4.423929 15 H 2.592830 3.887524 4.438235 4.277995 5.078319 16 C 3.506914 3.190159 4.056597 2.833854 3.515055 17 H 4.169631 3.402870 4.423943 2.889226 3.660204 18 H 4.214646 4.278011 5.078324 3.887514 4.438241 19 C 4.455323 2.330069 3.345995 1.488191 2.248237 20 C 2.952839 1.488189 2.248235 2.330078 3.345996 21 O 4.103243 2.360346 3.342157 2.360353 3.342161 22 O 5.596134 3.538903 4.533153 2.503284 2.931745 23 O 3.106377 2.503283 2.931742 3.538912 4.533156 11 12 13 14 15 11 C 0.000000 12 H 1.102248 0.000000 13 C 2.519079 3.506914 0.000000 14 H 3.294701 4.169625 1.124019 0.000000 15 H 3.258279 4.214650 1.126167 1.800447 0.000000 16 C 1.489765 2.206052 1.522080 2.179876 2.170241 17 H 2.154469 2.489032 2.179878 2.291893 2.902411 18 H 2.118092 2.592824 2.170239 2.902410 2.261176 19 C 2.828670 2.952860 3.484719 3.326088 4.571451 20 C 3.765825 4.455335 2.945066 2.416225 3.967794 21 O 3.707368 4.103256 3.346110 2.758029 4.388748 22 O 3.369236 3.106417 4.337064 4.174067 5.339479 23 O 4.835473 5.596133 3.472107 2.692997 4.298312 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800449 0.000000 19 C 2.945084 2.416249 3.967818 0.000000 20 C 3.484716 3.326095 4.571446 2.279636 0.000000 21 O 3.346118 2.758046 4.388759 1.409635 1.409632 22 O 3.472154 2.693049 4.298374 1.220535 3.406717 23 O 4.337039 4.174055 5.339446 3.406720 1.220535 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233959 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 2.306622 -0.698368 -0.663502 2 6 0 2.306627 0.698392 -0.663491 3 1 0 2.915014 -1.254648 -1.391021 4 1 0 2.915051 1.254696 -1.390965 5 6 0 1.370623 -1.355496 0.134235 6 1 0 1.211759 -2.441315 0.030739 7 6 0 -0.292091 -0.705043 -1.099850 8 1 0 0.066131 -1.346942 -1.908163 9 6 0 -0.292076 0.705064 -1.099827 10 1 0 0.066139 1.346964 -1.908141 11 6 0 1.370620 1.355499 0.134256 12 1 0 1.211766 2.441324 0.030807 13 6 0 0.965833 -0.761054 1.438904 14 1 0 -0.044949 -1.145958 1.744824 15 1 0 1.692804 -1.130616 2.215557 16 6 0 0.965840 0.761026 1.438921 17 1 0 -0.044938 1.145934 1.744850 18 1 0 1.692818 1.130560 2.215579 19 6 0 -1.425083 1.139818 -0.238435 20 6 0 -1.425077 -1.139818 -0.238445 21 8 0 -2.077229 -0.000005 0.273989 22 8 0 -1.885941 2.218776 0.097964 23 8 0 -1.885908 -2.218785 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808659 0.6754201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607312092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-2 exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198509960E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148964 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859924 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861886 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829377 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205182 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677297 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.148968 2 C -0.148964 3 H 0.140076 4 H 0.140078 5 C -0.080717 6 H 0.138114 7 C -0.205194 8 H 0.170623 9 C -0.205182 10 H 0.170622 11 C -0.080720 12 H 0.138113 13 C -0.151515 14 H 0.107497 15 H 0.102901 16 C -0.151514 17 H 0.107495 18 H 0.102900 19 C 0.322703 20 C 0.322704 21 O -0.264536 22 O -0.263257 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008892 2 C -0.008887 5 C 0.057398 7 C -0.034571 9 C -0.034560 11 C 0.057393 13 C 0.058883 16 C 0.058882 19 C 0.322703 20 C 0.322704 21 O -0.264536 22 O -0.263257 23 O -0.263259 APT charges: 1 1 C -0.157089 2 C -0.157074 3 H 0.140652 4 H 0.140655 5 C -0.119440 6 H 0.098366 7 C -0.136086 8 H 0.094454 9 C -0.136047 10 H 0.094448 11 C -0.119466 12 H 0.098366 13 C -0.063182 14 H 0.057114 15 H 0.058144 16 C -0.063171 17 H 0.057111 18 H 0.058142 19 C 1.154988 20 C 1.154999 21 O -0.819595 22 O -0.718153 23 O -0.718154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016437 2 C -0.016420 5 C -0.021074 7 C -0.041632 9 C -0.041599 11 C -0.021100 13 C 0.052076 16 C 0.052083 19 C 1.154988 20 C 1.154999 21 O -0.819595 22 O -0.718153 23 O -0.718154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7788 Tot= 5.5639 N-N= 4.705607312092D+02 E-N=-8.432729154105D+02 KE=-4.715048821135D+01 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 -8.108 0.000 51.676 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 --- -812.1858 -1.5062 -1.2876 -0.0047 0.2000 1.0728 Low frequencies --- 2.1676 60.8553 123.8660 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3338343 16.5304532 8.9834279 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 -- -812.1858 60.8553 123.8660 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.9016 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 3 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 4 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 5 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 6 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 7 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 8 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 9 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 10 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 11 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2149 167.4997 218.9283 Red. masses -- 8.3669 14.3972 4.4332 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1508 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 3 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 4 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 8 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 10 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 11 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7606 257.8356 359.4524 Red. masses -- 3.8325 1.9111 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3482 0.1318 2.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 3 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 4 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 5 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 6 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 7 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 9 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 11 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6281 446.6000 500.8238 Red. masses -- 11.0334 7.0444 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5832 0.0297 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 3 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 4 1 -0.15 0.00 -0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 5 6 0.04 -0.01 0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 6 1 0.12 -0.03 0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 7 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 8 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 9 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 0.01 0.04 10 1 0.20 -0.02 -0.12 0.10 0.17 0.34 0.02 0.07 0.09 11 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 12 1 0.12 0.03 0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 13 6 -0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 -0.02 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 0.17 0.01 -0.16 16 6 -0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 17 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 18 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 19 6 0.13 0.01 -0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 20 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9187 581.9270 601.5137 Red. masses -- 6.2300 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4594 0.4703 1.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 3 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 4 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 5 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 6 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 7 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 8 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 9 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 10 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 11 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2427 698.0958 734.5381 Red. masses -- 6.7830 12.1762 6.0657 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2670 0.8740 4.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 4 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 5 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 6 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 7 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 8 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 9 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 10 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 11 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 12 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5545 802.3459 819.7757 Red. masses -- 5.8261 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5755 72.0910 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 3 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 4 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 5 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 6 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 7 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 8 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 9 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 10 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 11 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5858 891.9337 971.0813 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2852 13.6385 1.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 3 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 4 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 5 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 6 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 7 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 8 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 9 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 10 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 11 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7603 984.8503 996.8608 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0541 2.7323 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 3 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 4 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 5 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 6 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 8 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 10 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 11 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 12 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1430 1063.8583 1068.9927 Red. masses -- 1.6384 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0558 1.9140 19.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 3 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 4 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 5 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 6 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 7 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 8 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 9 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 10 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 11 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 12 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9792 1099.5872 1101.8434 Red. masses -- 1.1731 5.1457 1.6994 Frc consts -- 0.8302 3.6657 1.2156 IR Inten -- 3.2139 2.8580 9.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 4 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 5 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 6 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 7 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 8 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 9 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 10 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 11 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 12 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6190 1167.5003 1182.3573 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2309 0.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 3 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 4 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 5 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 6 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 11 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 15 1 -0.09 0.39 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 18 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6979 1203.0919 1208.2650 Red. masses -- 1.4778 1.5013 2.0268 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0888 0.8589 162.6585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 3 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 4 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 5 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 6 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 7 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 8 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 9 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 10 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 11 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 12 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 13 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 17 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 18 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7588 1303.9959 1335.8895 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2022 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 3 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 4 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 5 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 6 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 7 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 8 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 9 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 10 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 11 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 12 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5397 1401.5407 1409.4251 Red. masses -- 8.1497 1.1166 3.5020 Frc consts -- 9.2978 1.2923 4.0988 IR Inten -- 220.4119 5.3843 1.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 3 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 4 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 5 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 6 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 7 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 9 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 11 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1974 1442.3997 1470.7367 Red. masses -- 1.1212 2.2877 6.0533 Frc consts -- 1.3230 2.8043 7.7146 IR Inten -- 3.2349 2.8757 95.6653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 2 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 3 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 4 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 5 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 8 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 10 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 11 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.1328 1665.6919 1691.7518 Red. masses -- 4.5786 9.5867 8.3909 Frc consts -- 6.4321 15.6715 14.1491 IR Inten -- 1.9057 14.3336 17.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.23 -0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 2 6 0.09 0.23 -0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 3 1 0.26 0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 4 1 0.26 -0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 5 6 -0.17 -0.01 0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 6 1 0.25 -0.05 -0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 7 6 0.01 0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 8 1 -0.07 0.02 0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 9 6 0.01 -0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 10 1 -0.07 -0.02 0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 11 6 -0.17 0.01 0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 12 1 0.25 0.05 -0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6484 2176.0258 2980.7306 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3474 202.3317 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4056 3071.9391 3073.1760 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0994 11.7115 4.7069 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2102 3166.3775 3186.6581 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6929 4.6764 32.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 3 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 4 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 5 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 1 0.10 0.69 0.07 0.10 0.68 0.07 0.02 0.11 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 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 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 -0.02 0.11 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3196.8584 3224.5112 3230.6074 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2444 46.3271 82.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 4 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199972048.826282672.02750 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.99 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.40 837.26 865.44 970.08 1004.40 1056.84 1110.09 1154.40 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.16 1922.04 2002.11 2016.50 2027.85 2036.15 2075.29 2116.06 2221.66 2396.56 2434.05 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.88 4599.56 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165069D-68 -68.782335 -158.377180 Total V=0 0.281757D+17 16.449875 37.877236 Vib (Bot) 0.173507D-82 -82.760684 -190.563517 Vib (Bot) 1 0.339300D+01 0.530584 1.221715 Vib (Bot) 2 0.164833D+01 0.217044 0.499761 Vib (Bot) 3 0.146090D+01 0.164620 0.379051 Vib (Bot) 4 0.120412D+01 0.080669 0.185747 Vib (Bot) 5 0.903915D+00 -0.043873 -0.101020 Vib (Bot) 6 0.837213D+00 -0.077164 -0.177677 Vib (Bot) 7 0.754115D+00 -0.122562 -0.282210 Vib (Bot) 8 0.510102D+00 -0.292343 -0.673144 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954404 Vib (Bot) 11 0.327926D+00 -0.484225 -1.114969 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267744 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341886 Vib (Bot) 14 0.247853D+00 -0.605805 -1.394918 Vib (V=0) 0.296160D+03 2.471526 5.690899 Vib (V=0) 1 0.392964D+01 0.594353 1.368549 Vib (V=0) 2 0.222249D+01 0.346841 0.798630 Vib (V=0) 3 0.204409D+01 0.310501 0.714954 Vib (V=0) 4 0.180380D+01 0.256189 0.589896 Vib (V=0) 5 0.153299D+01 0.185538 0.427218 Vib (V=0) 6 0.147515D+01 0.168837 0.388762 Vib (V=0) 7 0.140481D+01 0.147619 0.339905 Vib (V=0) 8 0.121429D+01 0.084321 0.194156 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008033 13.834007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003588 0.000002440 -0.000000550 2 6 0.000003404 -0.000002155 0.000003399 3 1 -0.000000734 0.000000712 0.000001177 4 1 0.000000755 0.000000578 -0.000000108 5 6 -0.000004322 -0.000000729 -0.000005942 6 1 -0.000001165 0.000000131 0.000000986 7 6 -0.000004178 0.000001840 0.000002139 8 1 0.000001277 0.000000230 -0.000000403 9 6 0.000001908 0.000000607 -0.000000894 10 1 0.000000908 -0.000001967 -0.000000543 11 6 -0.000004198 0.000001763 0.000000169 12 1 -0.000000690 -0.000000179 -0.000000537 13 6 0.000000884 -0.000000698 0.000002487 14 1 -0.000000335 0.000000145 0.000000245 15 1 0.000000195 -0.000000074 0.000000380 16 6 0.000001431 -0.000000598 -0.000001097 17 1 -0.000000288 0.000000282 0.000000604 18 1 0.000000073 -0.000000420 -0.000000127 19 6 0.000000985 -0.000000966 -0.000000135 20 6 0.000000752 0.000000636 -0.000001779 21 8 -0.000000101 -0.000001212 0.000000035 22 8 -0.000000235 -0.000000279 0.000000472 23 8 0.000000087 -0.000000087 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000001641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004396 RMS 0.000000728 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39482 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53254 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R13 R7 R10 D41 D40 1 -0.56836 -0.56833 0.14906 0.13628 -0.13628 R5 R3 R1 D13 D7 1 0.13099 0.13099 -0.12990 0.11395 -0.11395 Angle between quadratic step and forces= 63.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R2 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R3 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10148 0.00000 0.00000 -0.00002 -0.00002 4.10145 R8 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.66472 0.00000 0.00000 0.00001 0.00001 2.66472 R11 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A3 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A4 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A5 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.61853 0.00000 0.00000 0.00000 0.00000 1.61852 A9 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A10 1.70260 0.00000 0.00000 0.00003 0.00003 1.70264 A11 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A12 1.74184 0.00000 0.00000 -0.00001 -0.00001 1.74184 A13 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A14 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A15 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A16 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A17 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A18 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A19 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A20 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 A23 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A24 1.73815 0.00000 0.00000 0.00000 0.00000 1.73816 A25 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A26 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A27 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A28 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A29 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A30 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A31 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A43 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.97308 0.00000 0.00000 0.00004 0.00004 2.97312 D3 -2.97313 0.00000 0.00000 0.00001 0.00001 -2.97312 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.94901 0.00000 0.00000 0.00004 0.00004 2.94904 D6 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D7 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D8 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D9 -1.77601 0.00000 0.00000 -0.00004 -0.00004 -1.77605 D10 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D11 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D12 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D13 0.59970 0.00000 0.00000 -0.00002 -0.00002 0.59968 D14 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D15 0.02344 0.00000 0.00000 -0.00002 -0.00002 0.02342 D16 -2.71102 0.00000 0.00000 -0.00003 -0.00003 -2.71104 D17 1.19546 0.00000 0.00000 0.00000 0.00000 1.19547 D18 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D19 -2.97910 0.00000 0.00000 -0.00001 -0.00001 -2.97911 D20 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D21 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D22 1.18805 0.00000 0.00000 -0.00001 -0.00001 1.18804 D23 -2.97995 0.00000 0.00000 0.00001 0.00001 -2.97995 D24 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D25 -0.87133 0.00000 0.00000 -0.00001 -0.00001 -0.87134 D26 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D27 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D28 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D29 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D30 1.21993 0.00000 0.00000 -0.00003 -0.00003 1.21990 D31 -2.95666 0.00000 0.00000 -0.00003 -0.00003 -2.95669 D32 1.01164 0.00000 0.00000 0.00001 0.00001 1.01165 D33 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D34 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D35 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D38 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D39 -1.79212 0.00000 0.00000 -0.00003 -0.00003 -1.79216 D40 2.63801 0.00000 0.00000 -0.00003 -0.00003 2.63797 D41 -2.63800 0.00000 0.00000 0.00003 0.00003 -2.63797 D42 1.85303 0.00000 0.00000 0.00003 0.00003 1.85306 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D45 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D46 -2.68162 0.00000 0.00000 0.00003 0.00003 -2.68159 D47 0.45706 0.00000 0.00000 0.00003 0.00003 0.45709 D48 -0.00990 0.00000 0.00000 -0.00002 -0.00002 -0.00992 D49 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D50 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D51 -3.13098 0.00000 0.00000 -0.00001 -0.00001 -3.13099 D52 -1.07161 0.00000 0.00000 -0.00001 -0.00001 -1.07162 D53 -1.19545 0.00000 0.00000 -0.00002 -0.00002 -1.19547 D54 0.92060 0.00000 0.00000 -0.00003 -0.00003 0.92058 D55 2.97997 0.00000 0.00000 -0.00002 -0.00002 2.97995 D56 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D57 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D58 0.87134 0.00000 0.00000 -0.00001 -0.00001 0.87134 D59 0.00995 0.00000 0.00000 -0.00003 -0.00003 0.00992 D60 -3.12871 0.00000 0.00000 -0.00004 -0.00004 -3.12875 D61 2.68160 0.00000 0.00000 -0.00002 -0.00002 2.68159 D62 -0.45706 0.00000 0.00000 -0.00002 -0.00002 -0.45709 D63 -1.93923 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D64 1.20529 0.00000 0.00000 -0.00002 -0.00002 1.20527 D65 -0.57388 0.00000 0.00000 0.00003 0.00003 -0.57385 D66 -2.73732 0.00000 0.00000 0.00002 0.00002 -2.73730 D67 1.53272 0.00000 0.00000 0.00003 0.00003 1.53274 D68 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D69 -1.01166 0.00000 0.00000 0.00001 0.00001 -1.01165 D70 -3.02481 0.00000 0.00000 0.00001 0.00001 -3.02479 D71 2.95667 0.00000 0.00000 0.00002 0.00002 2.95669 D72 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D73 -1.21992 0.00000 0.00000 0.00002 0.00002 -1.21990 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D76 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D77 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D80 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D81 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D84 3.12314 0.00000 0.00000 0.00002 0.00002 3.12316 D85 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D86 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.944803D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R11 R(7,20) 1.4882 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 2.1704 -DE/DX = 0.0 ! ! R14 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4898 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3943 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1166 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7679 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.3953 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.1159 -DE/DX = 0.0 ! ! A6 A(4,2,11) 120.7679 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4824 -DE/DX = 0.0 ! ! A8 A(1,5,7) 92.7347 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.6946 -DE/DX = 0.0 ! ! A10 A(6,5,7) 97.5518 -DE/DX = 0.0 ! ! A11 A(6,5,13) 115.8578 -DE/DX = 0.0 ! ! A12 A(7,5,13) 99.8003 -DE/DX = 0.0 ! ! A13 A(5,7,8) 89.6226 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.438 -DE/DX = 0.0 ! ! A15 A(5,7,20) 99.5878 -DE/DX = 0.0 ! ! A16 A(8,7,9) 125.981 -DE/DX = 0.0 ! ! A17 A(8,7,20) 120.4111 -DE/DX = 0.0 ! ! A18 A(9,7,20) 106.9866 -DE/DX = 0.0 ! ! A19 A(7,9,10) 125.9798 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4398 -DE/DX = 0.0 ! ! A21 A(7,9,19) 106.986 -DE/DX = 0.0 ! ! A22 A(10,9,11) 89.6233 -DE/DX = 0.0 ! ! A23 A(10,9,19) 120.4112 -DE/DX = 0.0 ! ! A24 A(11,9,19) 99.5889 -DE/DX = 0.0 ! ! A25 A(2,11,9) 92.7349 -DE/DX = 0.0 ! ! A26 A(2,11,12) 120.4828 -DE/DX = 0.0 ! ! A27 A(2,11,16) 119.6943 -DE/DX = 0.0 ! ! A28 A(9,11,12) 97.5534 -DE/DX = 0.0 ! ! A29 A(9,11,16) 99.8004 -DE/DX = 0.0 ! ! A30 A(12,11,16) 115.857 -DE/DX = 0.0 ! ! A31 A(5,13,14) 110.2462 -DE/DX = 0.0 ! ! A32 A(5,13,15) 107.3147 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.5174 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2855 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0254 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1564 -DE/DX = 0.0 ! ! A37 A(11,16,13) 113.5175 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.2456 -DE/DX = 0.0 ! ! A39 A(11,16,18) 107.3151 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0255 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1563 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2858 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0509 -DE/DX = 0.0 ! ! A44 A(9,19,22) 134.8497 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0991 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0507 -DE/DX = 0.0 ! ! A47 A(7,20,23) 134.8498 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0994 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 170.3448 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -170.3479 -DE/DX = 0.0 ! ! D4 D(5,1,2,11) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 168.9657 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 68.5499 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -34.3594 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -1.3419 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -101.7577 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 155.3329 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) -68.5493 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -168.9672 -DE/DX = 0.0 ! ! D13 D(1,2,11,16) 34.3603 -DE/DX = 0.0 ! ! D14 D(4,2,11,9) 101.7607 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) 1.3428 -DE/DX = 0.0 ! ! D16 D(4,2,11,16) -155.3297 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 68.495 -DE/DX = 0.0 ! ! D18 D(1,5,7,9) -59.3671 -DE/DX = 0.0 ! ! D19 D(1,5,7,20) -170.6897 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -52.7452 -DE/DX = 0.0 ! ! D21 D(6,5,7,9) 179.3926 -DE/DX = 0.0 ! ! D22 D(6,5,7,20) 68.07 -DE/DX = 0.0 ! ! D23 D(13,5,7,8) -170.7387 -DE/DX = 0.0 ! ! D24 D(13,5,7,9) 61.3992 -DE/DX = 0.0 ! ! D25 D(13,5,7,20) -49.9235 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 156.8356 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -87.8196 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) 32.8792 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -45.4477 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 69.8971 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) -169.4041 -DE/DX = 0.0 ! ! D32 D(7,5,13,14) 57.9627 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 173.3076 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) -65.9936 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 102.6829 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D37 D(5,7,9,19) -106.1723 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -102.6811 -DE/DX = 0.0 ! ! D40 D(8,7,9,19) 151.1466 -DE/DX = 0.0 ! ! D41 D(20,7,9,10) -151.1464 -DE/DX = 0.0 ! ! D42 D(20,7,9,11) 106.1707 -DE/DX = 0.0 ! ! D43 D(20,7,9,19) -0.0016 -DE/DX = 0.0 ! ! D44 D(5,7,20,21) 111.1104 -DE/DX = 0.0 ! ! D45 D(5,7,20,23) -69.057 -DE/DX = 0.0 ! ! D46 D(8,7,20,21) -153.6453 -DE/DX = 0.0 ! ! D47 D(8,7,20,23) 26.1874 -DE/DX = 0.0 ! ! D48 D(9,7,20,21) -0.5672 -DE/DX = 0.0 ! ! D49 D(9,7,20,23) 179.2654 -DE/DX = 0.0 ! ! D50 D(7,9,11,2) 59.3673 -DE/DX = 0.0 ! ! D51 D(7,9,11,12) -179.3917 -DE/DX = 0.0 ! ! D52 D(7,9,11,16) -61.3987 -DE/DX = 0.0 ! ! D53 D(10,9,11,2) -68.4943 -DE/DX = 0.0 ! ! D54 D(10,9,11,12) 52.7467 -DE/DX = 0.0 ! ! D55 D(10,9,11,16) 170.7397 -DE/DX = 0.0 ! ! D56 D(19,9,11,2) 170.6902 -DE/DX = 0.0 ! ! D57 D(19,9,11,12) -68.0689 -DE/DX = 0.0 ! ! D58 D(19,9,11,16) 49.9241 -DE/DX = 0.0 ! ! D59 D(7,9,19,21) 0.57 -DE/DX = 0.0 ! ! D60 D(7,9,19,22) -179.2621 -DE/DX = 0.0 ! ! D61 D(10,9,19,21) 153.6444 -DE/DX = 0.0 ! ! D62 D(10,9,19,22) -26.1877 -DE/DX = 0.0 ! ! D63 D(11,9,19,21) -111.1098 -DE/DX = 0.0 ! ! D64 D(11,9,19,22) 69.0582 -DE/DX = 0.0 ! ! D65 D(2,11,16,13) -32.8806 -DE/DX = 0.0 ! ! D66 D(2,11,16,17) -156.8367 -DE/DX = 0.0 ! ! D67 D(2,11,16,18) 87.8183 -DE/DX = 0.0 ! ! D68 D(9,11,16,13) 65.9925 -DE/DX = 0.0 ! ! D69 D(9,11,16,17) -57.9636 -DE/DX = 0.0 ! ! D70 D(9,11,16,18) -173.3086 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) 169.4047 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 45.4485 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -69.8964 -DE/DX = 0.0 ! ! D74 D(5,13,16,11) 0.0007 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 124.0764 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -119.6549 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -124.0756 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2688 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 119.6559 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2684 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -0.9248 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9426 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) 0.9238 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C10H10O3|CYK13|19-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||4- 2 exo TS||0,1|C,-0.5967847986,0.8710781479,0.0876295032|C,-0.558175336 2,-0.5249506537,0.0641141508|H,-1.2296657827,1.4221164435,-0.622786740 4|H,-1.1603291273,-1.08591432,-0.6649973362|C,0.3309105595,1.540779663 5,0.8846087266|H,0.45834651,2.6321617889,0.7974477064|C,1.9948995731,0 .9573383176,-0.3808591859|H,1.6086634077,1.6022519548,-1.1737234372|C, 2.0338683002,-0.4520312093,-0.4045871844|H,1.6831305684,-1.0902420855, -1.2190770128|C,0.4058608287,-1.1687952218,0.838965797|H,0.5933236469, -2.247919316,0.7152734105|C,0.7687896558,0.9364090374,2.1739407062|H,1 .7724097947,1.344223224,2.4736940181|H,0.0419676985,1.2727168361,2.965 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