Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. 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\4-4 endo 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; ----------- 4-4 endo TS ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81776 -1.04632 0.92235 H 0.67651 -2.15372 0.98602 C 1.05522 1.5191 0.79698 H 1.11962 2.63447 0.75194 C -0.37159 -0.28964 1.44309 H -1.23328 -0.83767 1.83459 C -0.24787 1.04701 1.37747 H -0.9911 1.77882 1.70643 C -0.41864 -0.94297 -0.89441 H -0.36977 -1.44372 -1.89653 C -0.33938 0.59763 -1.03053 H -0.24812 0.90795 -2.10415 C -1.7833 -1.18977 -0.29381 O -2.38392 -2.20317 0.02257 C -1.66628 1.08334 -0.495 O -2.15782 2.19225 -0.36654 O -2.47352 0.01099 -0.1041 C 2.0423 -0.59072 1.73185 H 1.91626 -0.91674 2.79523 H 2.96128 -1.08823 1.33104 C 2.18304 0.92735 1.65726 H 3.17381 1.20649 1.21758 H 2.12942 1.37275 2.68271 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and H6 Dist= 4.21D+00. Add virtual bond connecting atoms C15 and C7 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5028 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.537 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5026 calculate D2E/DX2 analytically ! ! R7 R(3,21) 1.537 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.344 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.2263 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(7,15) 2.3493 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1213 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.5486 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.5113 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1213 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.5111 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2198 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.2198 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.398 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1194 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1192 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5264 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1193 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1193 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.2692 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 91.2924 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.3595 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 79.4969 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 107.3847 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 150.3143 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 112.2661 calculate D2E/DX2 analytically ! ! A8 A(4,3,21) 111.367 calculate D2E/DX2 analytically ! ! A9 A(7,3,21) 107.4072 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.6893 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 114.2681 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 126.0419 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 86.0821 calculate D2E/DX2 analytically ! ! A14 A(3,7,5) 114.2781 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 119.6895 calculate D2E/DX2 analytically ! ! A16 A(3,7,15) 102.17 calculate D2E/DX2 analytically ! ! A17 A(5,7,8) 126.0315 calculate D2E/DX2 analytically ! ! A18 A(5,7,15) 89.9264 calculate D2E/DX2 analytically ! ! A19 A(8,7,15) 79.5777 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 133.8308 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 95.1955 calculate D2E/DX2 analytically ! ! A22 A(1,9,13) 99.8819 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 111.3137 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 108.7596 calculate D2E/DX2 analytically ! ! A25 A(11,9,13) 104.0997 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 111.3242 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 104.1033 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 108.7746 calculate D2E/DX2 analytically ! ! A29 A(6,13,9) 97.5288 calculate D2E/DX2 analytically ! ! A30 A(6,13,14) 90.2911 calculate D2E/DX2 analytically ! ! A31 A(6,13,17) 81.7438 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 133.1099 calculate D2E/DX2 analytically ! ! A33 A(9,13,17) 111.07 calculate D2E/DX2 analytically ! ! A34 A(14,13,17) 115.8048 calculate D2E/DX2 analytically ! ! A35 A(7,15,11) 75.3648 calculate D2E/DX2 analytically ! ! A36 A(7,15,16) 99.9867 calculate D2E/DX2 analytically ! ! A37 A(7,15,17) 96.5403 calculate D2E/DX2 analytically ! ! A38 A(11,15,16) 133.1112 calculate D2E/DX2 analytically ! ! A39 A(11,15,17) 111.0749 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 115.7986 calculate D2E/DX2 analytically ! ! A41 A(13,17,15) 109.6222 calculate D2E/DX2 analytically ! ! A42 A(1,18,19) 108.9233 calculate D2E/DX2 analytically ! ! A43 A(1,18,20) 109.4991 calculate D2E/DX2 analytically ! ! A44 A(1,18,21) 110.0314 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 107.6487 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.2714 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.4184 calculate D2E/DX2 analytically ! ! A48 A(3,21,18) 110.0353 calculate D2E/DX2 analytically ! ! A49 A(3,21,22) 109.4901 calculate D2E/DX2 analytically ! ! A50 A(3,21,23) 108.9319 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 110.4161 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 110.2777 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 107.6411 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 0.6933 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -179.602 calculate D2E/DX2 analytically ! ! D3 D(9,1,5,6) 87.7624 calculate D2E/DX2 analytically ! ! D4 D(9,1,5,7) -92.5329 calculate D2E/DX2 analytically ! ! D5 D(18,1,5,6) -122.0328 calculate D2E/DX2 analytically ! ! D6 D(18,1,5,7) 57.6719 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -56.1727 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.4412 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,13) 72.1254 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -168.5889 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 65.025 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,13) -40.2908 calculate D2E/DX2 analytically ! ! D13 D(18,1,9,10) 84.6505 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,11) -41.7356 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,13) -147.0514 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,19) -57.3819 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,20) 60.0955 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,21) -178.3686 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,19) 65.9047 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,20) -176.6179 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) -55.0819 calculate D2E/DX2 analytically ! ! D22 D(9,1,18,19) 165.316 calculate D2E/DX2 analytically ! ! D23 D(9,1,18,20) -77.2065 calculate D2E/DX2 analytically ! ! D24 D(9,1,18,21) 44.3294 calculate D2E/DX2 analytically ! ! D25 D(4,3,7,5) 179.6222 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) -0.7096 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,15) 84.1228 calculate D2E/DX2 analytically ! ! D28 D(21,3,7,5) -57.6288 calculate D2E/DX2 analytically ! ! D29 D(21,3,7,8) 122.0394 calculate D2E/DX2 analytically ! ! D30 D(21,3,7,15) -153.1282 calculate D2E/DX2 analytically ! ! D31 D(4,3,21,18) 178.333 calculate D2E/DX2 analytically ! ! D32 D(4,3,21,22) -60.1373 calculate D2E/DX2 analytically ! ! D33 D(4,3,21,23) 57.3307 calculate D2E/DX2 analytically ! ! D34 D(7,3,21,18) 55.0303 calculate D2E/DX2 analytically ! ! D35 D(7,3,21,22) 176.56 calculate D2E/DX2 analytically ! ! D36 D(7,3,21,23) -65.9719 calculate D2E/DX2 analytically ! ! D37 D(1,5,6,13) -77.9089 calculate D2E/DX2 analytically ! ! D38 D(7,5,6,13) 102.424 calculate D2E/DX2 analytically ! ! D39 D(1,5,7,3) -0.0221 calculate D2E/DX2 analytically ! ! D40 D(1,5,7,8) -179.6657 calculate D2E/DX2 analytically ! ! D41 D(1,5,7,15) 103.3155 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,3) 179.6607 calculate D2E/DX2 analytically ! ! D43 D(6,5,7,8) 0.0171 calculate D2E/DX2 analytically ! ! D44 D(6,5,7,15) -77.0018 calculate D2E/DX2 analytically ! ! D45 D(5,6,13,9) 20.4722 calculate D2E/DX2 analytically ! ! D46 D(5,6,13,14) 154.1041 calculate D2E/DX2 analytically ! ! D47 D(5,6,13,17) -89.8473 calculate D2E/DX2 analytically ! ! D48 D(3,7,15,11) 38.1122 calculate D2E/DX2 analytically ! ! D49 D(3,7,15,16) -94.0489 calculate D2E/DX2 analytically ! ! D50 D(3,7,15,17) 148.2417 calculate D2E/DX2 analytically ! ! D51 D(5,7,15,11) -76.7439 calculate D2E/DX2 analytically ! ! D52 D(5,7,15,16) 151.0949 calculate D2E/DX2 analytically ! ! D53 D(5,7,15,17) 33.3855 calculate D2E/DX2 analytically ! ! D54 D(8,7,15,11) 156.5053 calculate D2E/DX2 analytically ! ! D55 D(8,7,15,16) 24.3442 calculate D2E/DX2 analytically ! ! D56 D(8,7,15,17) -93.3652 calculate D2E/DX2 analytically ! ! D57 D(1,9,11,12) 141.4 calculate D2E/DX2 analytically ! ! D58 D(1,9,11,15) -101.5791 calculate D2E/DX2 analytically ! ! D59 D(10,9,11,12) -0.0365 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,15) 116.9844 calculate D2E/DX2 analytically ! ! D61 D(13,9,11,12) -117.0327 calculate D2E/DX2 analytically ! ! D62 D(13,9,11,15) -0.0118 calculate D2E/DX2 analytically ! ! D63 D(1,9,13,6) 15.0041 calculate D2E/DX2 analytically ! ! D64 D(1,9,13,14) -82.5082 calculate D2E/DX2 analytically ! ! D65 D(1,9,13,17) 99.0168 calculate D2E/DX2 analytically ! ! D66 D(10,9,13,6) 158.2841 calculate D2E/DX2 analytically ! ! D67 D(10,9,13,14) 60.7718 calculate D2E/DX2 analytically ! ! D68 D(10,9,13,17) -117.7032 calculate D2E/DX2 analytically ! ! D69 D(11,9,13,6) -82.9586 calculate D2E/DX2 analytically ! ! D70 D(11,9,13,14) 179.5291 calculate D2E/DX2 analytically ! ! D71 D(11,9,13,17) 1.0541 calculate D2E/DX2 analytically ! ! D72 D(9,11,15,7) 90.4293 calculate D2E/DX2 analytically ! ! D73 D(9,11,15,16) -179.5103 calculate D2E/DX2 analytically ! ! D74 D(9,11,15,17) -1.0335 calculate D2E/DX2 analytically ! ! D75 D(12,11,15,7) -150.7923 calculate D2E/DX2 analytically ! ! D76 D(12,11,15,16) -60.7319 calculate D2E/DX2 analytically ! ! D77 D(12,11,15,17) 117.7449 calculate D2E/DX2 analytically ! ! D78 D(6,13,17,15) 93.1714 calculate D2E/DX2 analytically ! ! D79 D(9,13,17,15) -1.761 calculate D2E/DX2 analytically ! ! D80 D(14,13,17,15) 179.4756 calculate D2E/DX2 analytically ! ! D81 D(7,15,17,13) -75.0462 calculate D2E/DX2 analytically ! ! D82 D(11,15,17,13) 1.7528 calculate D2E/DX2 analytically ! ! D83 D(16,15,17,13) -179.4822 calculate D2E/DX2 analytically ! ! D84 D(1,18,21,3) 0.0307 calculate D2E/DX2 analytically ! ! D85 D(1,18,21,22) -120.9451 calculate D2E/DX2 analytically ! ! D86 D(1,18,21,23) 120.2223 calculate D2E/DX2 analytically ! ! D87 D(19,18,21,3) -120.1438 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,22) 118.8805 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,23) 0.0478 calculate D2E/DX2 analytically ! ! D90 D(20,18,21,3) 121.0166 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,22) 0.0409 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,23) -118.7917 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 0.817760 -1.046321 0.922349 2 1 0 0.676506 -2.153720 0.986021 3 6 0 1.055222 1.519103 0.796977 4 1 0 1.119621 2.634475 0.751944 5 6 0 -0.371594 -0.289637 1.443092 6 1 0 -1.233275 -0.837667 1.834593 7 6 0 -0.247871 1.047008 1.377469 8 1 0 -0.991102 1.778815 1.706432 9 6 0 -0.418642 -0.942965 -0.894414 10 1 0 -0.369766 -1.443720 -1.896535 11 6 0 -0.339379 0.597630 -1.030530 12 1 0 -0.248117 0.907954 -2.104146 13 6 0 -1.783296 -1.189767 -0.293808 14 8 0 -2.383921 -2.203175 0.022571 15 6 0 -1.666275 1.083338 -0.495001 16 8 0 -2.157823 2.192248 -0.366535 17 8 0 -2.473524 0.010986 -0.104100 18 6 0 2.042295 -0.590718 1.731848 19 1 0 1.916262 -0.916736 2.795235 20 1 0 2.961284 -1.088232 1.331044 21 6 0 2.183044 0.927354 1.657263 22 1 0 3.173806 1.206490 1.217584 23 1 0 2.129420 1.372746 2.682709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118186 0.000000 3 C 2.579439 3.697133 0.000000 4 H 3.697082 4.814349 1.118136 0.000000 5 C 1.502766 2.186831 2.392658 3.354376 0.000000 6 H 2.254434 2.469683 3.445030 4.331746 1.093665 7 C 2.392641 3.354455 1.502630 2.186634 1.343963 8 H 3.445020 4.331829 2.254329 2.469484 2.175232 9 C 2.200000 2.490243 3.330895 4.227863 2.427547 10 H 3.084517 3.147683 4.250166 5.085704 3.533414 11 C 2.802727 3.559273 2.476652 3.074838 2.628133 12 H 3.756988 4.447236 3.238628 3.606776 3.745981 13 C 2.874910 2.935607 4.072465 4.913792 2.412459 14 O 3.521176 3.208877 5.126672 6.017445 3.119129 15 C 3.565776 4.261524 3.043952 3.423758 2.705081 16 O 4.582973 5.361927 3.482892 3.491160 3.553184 17 O 3.606112 3.974544 3.941878 4.530584 2.627220 18 C 1.536994 2.205588 2.509909 3.494768 2.449672 19 H 2.175132 2.518011 3.266150 4.173820 2.730536 20 H 2.182540 2.544507 3.273606 4.193522 3.429050 21 C 2.509878 3.494745 1.536959 2.205614 2.837801 22 H 3.273114 4.192988 2.182439 2.544728 3.854752 23 H 3.266681 4.174408 2.175157 2.517838 3.248883 6 7 8 9 10 6 H 0.000000 7 C 2.175313 0.000000 8 H 2.630790 1.093686 0.000000 9 C 2.849947 3.024998 3.807913 0.000000 10 H 3.877404 4.115542 4.873618 1.121334 0.000000 11 C 3.326869 2.451280 3.051376 1.548626 2.217656 12 H 4.419434 3.484391 3.978810 2.217754 2.363952 13 C 2.226339 3.186512 3.666198 1.511265 2.152044 14 O 2.544017 4.118513 4.542200 2.508249 2.883845 15 C 3.050370 2.349327 2.405380 2.412887 3.167215 16 O 3.857478 2.828611 2.414406 3.623944 4.331086 17 O 2.452949 2.867389 2.932716 2.399408 3.123265 18 C 3.286473 2.837709 3.849264 3.616289 4.439686 19 H 3.293732 3.248049 4.111478 4.366460 5.245601 20 H 4.232100 3.854878 4.897166 4.049402 4.651830 21 C 3.849413 2.449888 3.286732 4.096086 4.976776 22 H 4.897106 3.429122 4.232374 4.688963 5.410938 23 H 4.112536 2.731533 3.294794 4.964972 5.928565 11 12 13 14 15 11 C 0.000000 12 H 1.121286 0.000000 13 C 2.412974 3.167733 0.000000 14 O 3.624042 4.331710 1.219771 0.000000 15 C 1.511078 2.152041 2.284990 3.403537 0.000000 16 O 2.508073 2.883692 3.403467 4.418401 1.219756 17 O 2.399374 3.123647 1.397931 2.219590 1.397996 18 C 3.836049 4.712415 4.370045 5.011291 4.638407 19 H 4.692301 5.658442 4.827366 5.275810 5.259327 20 H 4.394717 5.107401 5.016123 5.614839 5.428117 21 C 3.700752 4.478741 4.901095 5.773179 4.412916 22 H 4.215115 4.778344 5.709573 6.628892 5.135612 23 H 4.525916 5.364951 5.543959 6.343012 4.958720 16 17 18 19 20 16 O 0.000000 17 O 2.219559 0.000000 18 C 5.457939 4.911759 0.000000 19 H 6.021689 5.342006 1.119358 0.000000 20 H 6.312573 5.727569 1.119243 1.807024 0.000000 21 C 4.953669 5.062188 1.526406 2.183305 2.185100 22 H 5.648666 5.921859 2.185118 2.928905 2.307334 23 H 5.324465 5.550476 2.183327 2.302135 2.928381 21 22 23 21 C 0.000000 22 H 1.119305 0.000000 23 H 1.119281 1.806924 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 -1.163861 -1.308837 0.156375 2 1 0 -0.906592 -2.395473 0.098285 3 6 0 -1.690249 1.215234 0.230467 4 1 0 -1.888945 2.315557 0.236601 5 6 0 -0.452173 -0.498378 -0.890030 6 1 0 0.216047 -0.995740 -1.598702 7 6 0 -0.726300 0.816757 -0.851158 8 1 0 -0.320675 1.578602 -1.522880 9 6 0 0.720058 -0.867716 1.203400 10 1 0 1.193516 -1.251196 2.144766 11 6 0 0.486938 0.661673 1.273171 12 1 0 0.837011 1.083285 2.251422 13 6 0 1.696894 -1.039591 0.063150 14 8 0 2.234926 -2.015033 -0.433717 15 6 0 1.353029 1.217014 0.166446 16 8 0 1.570195 2.348511 -0.234001 17 8 0 2.049367 0.196140 -0.487253 18 6 0 -2.671922 -1.079737 -0.032343 19 1 0 -2.984427 -1.512057 -1.016417 20 1 0 -3.235155 -1.620046 0.769867 21 6 0 -2.983438 0.413886 0.011960 22 1 0 -3.705520 0.637827 0.837365 23 1 0 -3.455008 0.740465 -0.949164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3679880 0.7934978 0.5999158 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 466.3135975653 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) = 0.160147695654 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 1.0034 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=1.30D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.06D-04 Max=9.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=3.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.79D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.37D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.16D-07 Max=9.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 64 RMS=1.29D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 22 RMS=2.85D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=5.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.54847 -1.43947 -1.43305 -1.35945 -1.22416 Alpha occ. eigenvalues -- -1.15663 -1.13256 -0.97074 -0.87575 -0.85574 Alpha occ. eigenvalues -- -0.82222 -0.77857 -0.66983 -0.66710 -0.65564 Alpha occ. eigenvalues -- -0.62920 -0.62247 -0.60439 -0.57361 -0.55828 Alpha occ. eigenvalues -- -0.54668 -0.53267 -0.52239 -0.50671 -0.50289 Alpha occ. eigenvalues -- -0.48053 -0.47081 -0.45085 -0.44562 -0.42421 Alpha occ. eigenvalues -- -0.41612 -0.41292 -0.35057 -0.32809 Alpha virt. eigenvalues -- -0.06692 -0.03875 0.01303 0.05060 0.06123 Alpha virt. eigenvalues -- 0.07531 0.10771 0.10924 0.11054 0.11279 Alpha virt. eigenvalues -- 0.11931 0.12495 0.12741 0.12792 0.13520 Alpha virt. eigenvalues -- 0.13706 0.14505 0.14592 0.14744 0.15038 Alpha virt. eigenvalues -- 0.15199 0.15805 0.16222 0.17671 0.18987 Alpha virt. eigenvalues -- 0.20582 0.23536 0.24043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.007507 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.988324 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867056 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828634 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 4.182331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828049 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.197442 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.225430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855655 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 3.695403 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.278884 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.693562 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.287767 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.268717 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133760 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.882674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.903205 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.155369 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902273 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.882788 Mulliken charges: 1 1 C -0.007507 2 H 0.118308 3 C 0.011676 4 H 0.132944 5 C -0.217427 6 H 0.171366 7 C -0.182331 8 H 0.171951 9 C -0.197442 10 H 0.163948 11 C -0.225430 12 H 0.144345 13 C 0.304597 14 O -0.278884 15 C 0.306438 16 O -0.287767 17 O -0.268717 18 C -0.133760 19 H 0.117326 20 H 0.096795 21 C -0.155369 22 H 0.097727 23 H 0.117212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110801 3 C 0.144620 5 C -0.046061 7 C -0.010380 9 C -0.033494 11 C -0.081085 13 C 0.304597 14 O -0.278884 15 C 0.306438 16 O -0.287767 17 O -0.268717 18 C 0.080361 21 C 0.059571 APT charges: 1 1 C -0.007507 2 H 0.118308 3 C 0.011676 4 H 0.132944 5 C -0.217427 6 H 0.171366 7 C -0.182331 8 H 0.171951 9 C -0.197442 10 H 0.163948 11 C -0.225430 12 H 0.144345 13 C 0.304597 14 O -0.278884 15 C 0.306438 16 O -0.287767 17 O -0.268717 18 C -0.133760 19 H 0.117326 20 H 0.096795 21 C -0.155369 22 H 0.097727 23 H 0.117212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110801 3 C 0.144620 5 C -0.046061 7 C -0.010380 9 C -0.033494 11 C -0.081085 13 C 0.304597 14 O -0.278884 15 C 0.306438 16 O -0.287767 17 O -0.268717 18 C 0.080361 21 C 0.059571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0512 Y= -0.5413 Z= 1.7791 Tot= 6.3305 N-N= 4.663135975653D+02 E-N=-8.356178249796D+02 KE=-4.675227509601D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.466 -13.749 108.892 12.916 -1.650 69.163 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 -0.071181322 -0.021413704 0.056638042 2 1 0.005357911 0.006855113 -0.010679150 3 6 -0.064339206 0.003125275 0.065727263 4 1 0.001860276 -0.011799888 -0.023009463 5 6 0.049284968 -0.039717456 0.015596402 6 1 -0.002041185 -0.000436263 0.003966002 7 6 0.057819397 0.034751972 -0.002300879 8 1 -0.002671795 0.001999322 -0.001003942 9 6 0.003110851 0.082666386 -0.002810560 10 1 0.023709524 -0.006720581 0.021072732 11 6 -0.018327639 -0.052155643 -0.010880581 12 1 0.020723190 0.007517071 0.018085159 13 6 0.017886406 -0.003660438 -0.009658185 14 8 -0.004901338 -0.006616059 0.000312633 15 6 0.019381394 -0.002576020 -0.014602564 16 8 -0.007866854 0.009398059 -0.002412811 17 8 -0.010322312 -0.000658308 -0.003246528 18 6 -0.002508582 0.008829819 -0.051108585 19 1 -0.005594811 -0.002943562 -0.001957193 20 1 0.000911278 0.000178440 0.000283156 21 6 -0.006982396 -0.009910510 -0.046849548 22 1 0.000763804 -0.000192285 0.000237703 23 1 -0.004071560 0.003479258 -0.001399104 ------------------------------------------------------------------- Cartesian Forces: Max 0.082666386 RMS 0.025614338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066801845 RMS 0.013190266 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 --- -0.21983 -0.00651 0.00100 0.00455 0.00811 Eigenvalues --- 0.00887 0.01163 0.01276 0.01581 0.01851 Eigenvalues --- 0.01963 0.02114 0.02272 0.02803 0.02986 Eigenvalues --- 0.03323 0.03428 0.03653 0.03807 0.04108 Eigenvalues --- 0.04204 0.04408 0.04786 0.05233 0.05426 Eigenvalues --- 0.05830 0.06136 0.06545 0.07114 0.07461 Eigenvalues --- 0.07717 0.07949 0.08360 0.09527 0.10203 Eigenvalues --- 0.11463 0.11794 0.14802 0.16302 0.17117 Eigenvalues --- 0.22111 0.25662 0.26662 0.26856 0.30177 Eigenvalues --- 0.31536 0.32035 0.32175 0.32274 0.32348 Eigenvalues --- 0.32636 0.33268 0.34120 0.35059 0.36432 Eigenvalues --- 0.36768 0.38432 0.39068 0.41883 0.50707 Eigenvalues --- 0.67181 1.18339 1.19156 Eigenvectors required to have negative eigenvalues: R3 A16 R12 D42 R14 1 0.48012 0.34348 0.24272 -0.22739 -0.20424 D39 A6 D28 D41 A13 1 -0.19354 0.17903 0.16077 0.13932 0.13503 RFO step: Lambda0=1.561999095D-02 Lambda=-1.14376050D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04076111 RMS(Int)= 0.00146042 Iteration 2 RMS(Cart)= 0.00175691 RMS(Int)= 0.00066583 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00066583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11307 -0.00807 0.00000 -0.01174 -0.01174 2.10133 R2 2.83982 -0.03163 0.00000 -0.07969 -0.08002 2.75980 R3 4.15740 -0.04371 0.00000 0.18511 0.18450 4.34190 R4 2.90450 -0.03556 0.00000 -0.03320 -0.03280 2.87169 R5 2.11297 -0.01074 0.00000 -0.00597 -0.00597 2.10700 R6 2.83956 -0.06680 0.00000 -0.07417 -0.07472 2.76484 R7 2.90443 -0.03104 0.00000 -0.02499 -0.02497 2.87946 R8 2.06673 -0.00316 0.00000 0.00387 0.00347 2.07020 R9 2.53972 0.02774 0.00000 0.04081 0.04052 2.58024 R10 4.20717 0.02775 0.00000 0.03793 0.03836 4.24553 R11 2.06677 0.00285 0.00000 0.00269 0.00269 2.06946 R12 4.43958 -0.00533 0.00000 0.03219 0.03234 4.47193 R13 2.11901 -0.01480 0.00000 -0.01266 -0.01266 2.10635 R14 2.92648 -0.03791 0.00000 -0.10029 -0.10078 2.82570 R15 2.85588 -0.00719 0.00000 -0.01586 -0.01530 2.84057 R16 2.11892 -0.01355 0.00000 -0.01269 -0.01269 2.10623 R17 2.85552 0.00219 0.00000 -0.00338 -0.00330 2.85223 R18 2.30503 0.00799 0.00000 0.00199 0.00199 2.30702 R19 2.64171 0.00012 0.00000 0.00541 0.00570 2.64740 R20 2.30500 0.01146 0.00000 0.00276 0.00276 2.30776 R21 2.64183 0.00237 0.00000 0.00180 0.00178 2.64361 R22 2.11528 -0.00037 0.00000 0.00120 0.00120 2.11648 R23 2.11506 0.00057 0.00000 0.00174 0.00174 2.11680 R24 2.88449 -0.00437 0.00000 0.00132 0.00193 2.88641 R25 2.11518 0.00053 0.00000 -0.00011 -0.00011 2.11507 R26 2.11513 0.00030 0.00000 0.00217 0.00217 2.11731 A1 1.95947 0.00307 0.00000 0.02852 0.02618 1.98565 A2 1.59335 0.01702 0.00000 0.00037 -0.00015 1.59320 A3 1.94359 0.01895 0.00000 0.05107 0.04706 1.99065 A4 1.38748 0.01050 0.00000 -0.02200 -0.02175 1.36573 A5 1.87422 0.00340 0.00000 0.04282 0.04169 1.91591 A6 2.62348 -0.05117 0.00000 -0.09186 -0.09072 2.53276 A7 1.95941 0.00544 0.00000 0.01506 0.01476 1.97417 A8 1.94372 0.00527 0.00000 0.00222 0.00207 1.94580 A9 1.87461 0.00683 0.00000 0.03423 0.03318 1.90779 A10 2.08897 -0.00121 0.00000 0.00956 0.01006 2.09903 A11 1.99435 0.00333 0.00000 0.01364 0.01318 2.00754 A12 2.19985 -0.00207 0.00000 -0.02313 -0.02327 2.17658 A13 1.50242 -0.01601 0.00000 0.01239 0.01277 1.51518 A14 1.99453 -0.00034 0.00000 -0.00175 -0.00193 1.99260 A15 2.08897 -0.00254 0.00000 0.00024 -0.00004 2.08894 A16 1.78320 -0.03910 0.00000 -0.04476 -0.04510 1.73810 A17 2.19967 0.00299 0.00000 0.00169 0.00166 2.20132 A18 1.56951 0.00936 0.00000 0.02448 0.02493 1.59444 A19 1.38889 0.00872 0.00000 -0.01149 -0.01130 1.37759 A20 2.33579 -0.01978 0.00000 -0.03726 -0.03642 2.29936 A21 1.66148 0.00991 0.00000 0.00086 0.00046 1.66193 A22 1.74327 -0.00134 0.00000 -0.02547 -0.02567 1.71760 A23 1.94279 0.00021 0.00000 0.01603 0.01538 1.95817 A24 1.89821 0.00707 0.00000 0.03186 0.03061 1.92882 A25 1.81688 0.01052 0.00000 0.02359 0.02356 1.84044 A26 1.94297 0.00264 0.00000 0.02549 0.02491 1.96788 A27 1.81694 -0.00007 0.00000 0.01012 0.01019 1.82714 A28 1.89848 0.00482 0.00000 0.02488 0.02399 1.92247 A29 1.70220 -0.00533 0.00000 0.00448 0.00508 1.70728 A30 1.57588 -0.00176 0.00000 -0.01368 -0.01426 1.56162 A31 1.42670 0.01422 0.00000 0.01574 0.01582 1.44252 A32 2.32321 0.00251 0.00000 0.01470 0.01459 2.33779 A33 1.93854 -0.00242 0.00000 -0.01354 -0.01347 1.92507 A34 2.02117 -0.00021 0.00000 -0.00128 -0.00125 2.01992 A35 1.31536 -0.01037 0.00000 0.00214 0.00249 1.31785 A36 1.74510 0.00390 0.00000 -0.00084 -0.00074 1.74436 A37 1.68495 0.00271 0.00000 -0.00261 -0.00309 1.68185 A38 2.32323 0.00236 0.00000 0.00949 0.00920 2.33243 A39 1.93862 0.00002 0.00000 -0.00884 -0.00878 1.92985 A40 2.02107 -0.00226 0.00000 -0.00063 -0.00040 2.02067 A41 1.91327 -0.00802 0.00000 -0.01149 -0.01188 1.90139 A42 1.90107 -0.00005 0.00000 0.00226 0.00208 1.90315 A43 1.91112 -0.00438 0.00000 -0.00365 -0.00334 1.90778 A44 1.92041 0.00174 0.00000 0.00262 0.00240 1.92281 A45 1.87882 0.00094 0.00000 0.00110 0.00107 1.87989 A46 1.92460 0.00131 0.00000 -0.00268 -0.00240 1.92220 A47 1.92717 0.00036 0.00000 0.00030 0.00014 1.92731 A48 1.92048 0.00639 0.00000 0.00724 0.00655 1.92703 A49 1.91096 0.00542 0.00000 0.00950 0.00939 1.92035 A50 1.90122 -0.01241 0.00000 -0.01666 -0.01622 1.88500 A51 1.92712 -0.00257 0.00000 0.00436 0.00447 1.93160 A52 1.92471 0.00170 0.00000 -0.00591 -0.00579 1.91892 A53 1.87869 0.00122 0.00000 0.00112 0.00108 1.87978 D1 0.01210 -0.00422 0.00000 0.02721 0.02735 0.03945 D2 -3.13465 0.00570 0.00000 0.04128 0.04161 -3.09304 D3 1.53174 0.01828 0.00000 0.01249 0.01187 1.54361 D4 -1.61500 0.02819 0.00000 0.02656 0.02612 -1.58888 D5 -2.12987 -0.03226 0.00000 -0.08438 -0.08515 -2.21502 D6 1.00657 -0.02235 0.00000 -0.07031 -0.07089 0.93567 D7 -0.98040 -0.00044 0.00000 0.03439 0.03269 -0.94771 D8 3.09693 0.00298 0.00000 0.03804 0.03675 3.13368 D9 1.25883 -0.00965 0.00000 0.01730 0.01618 1.27500 D10 -2.94243 0.00024 0.00000 0.00428 0.00463 -2.93780 D11 1.13490 0.00366 0.00000 0.00793 0.00868 1.14359 D12 -0.70321 -0.00897 0.00000 -0.01282 -0.01189 -0.71509 D13 1.47743 -0.00825 0.00000 -0.01355 -0.01369 1.46374 D14 -0.72842 -0.00483 0.00000 -0.00989 -0.00964 -0.73806 D15 -2.56653 -0.01747 0.00000 -0.03064 -0.03021 -2.59674 D16 -1.00150 -0.00857 0.00000 -0.07266 -0.07418 -1.07569 D17 1.04886 -0.00997 0.00000 -0.07211 -0.07360 0.97526 D18 -3.11312 -0.01123 0.00000 -0.07242 -0.07404 3.09603 D19 1.15025 0.00950 0.00000 0.02393 0.02580 1.17606 D20 -3.08256 0.00810 0.00000 0.02449 0.02639 -3.05618 D21 -0.96136 0.00684 0.00000 0.02418 0.02594 -0.93542 D22 2.88531 0.00676 0.00000 0.00004 -0.00073 2.88457 D23 -1.34751 0.00536 0.00000 0.00059 -0.00015 -1.34766 D24 0.77369 0.00410 0.00000 0.00028 -0.00059 0.77310 D25 3.13500 -0.01728 0.00000 -0.02940 -0.02916 3.10584 D26 -0.01238 0.00268 0.00000 0.00273 0.00260 -0.00978 D27 1.46822 -0.00922 0.00000 -0.03534 -0.03542 1.43280 D28 -1.00581 -0.00251 0.00000 0.00653 0.00759 -0.99822 D29 2.12999 0.01745 0.00000 0.03866 0.03935 2.16934 D30 -2.67259 0.00555 0.00000 0.00059 0.00133 -2.67126 D31 3.11250 0.00588 0.00000 -0.00476 -0.00462 3.10787 D32 -1.04959 0.01027 0.00000 0.01141 0.01143 -1.03816 D33 1.00061 0.00767 0.00000 0.00856 0.00865 1.00926 D34 0.96046 -0.00883 0.00000 -0.04799 -0.04813 0.91233 D35 3.08155 -0.00444 0.00000 -0.03183 -0.03207 3.04948 D36 -1.15143 -0.00704 0.00000 -0.03468 -0.03486 -1.18629 D37 -1.35977 -0.00010 0.00000 -0.03610 -0.03579 -1.39556 D38 1.78764 -0.01130 0.00000 -0.05210 -0.05163 1.73601 D39 -0.00039 0.01993 0.00000 0.05247 0.05236 0.05198 D40 -3.13576 -0.00149 0.00000 0.01796 0.01821 -3.11755 D41 1.80320 -0.01886 0.00000 0.01430 0.01399 1.81719 D42 3.13567 0.03059 0.00000 0.06771 0.06746 -3.08005 D43 0.00030 0.00917 0.00000 0.03320 0.03331 0.03361 D44 -1.34393 -0.00821 0.00000 0.02954 0.02909 -1.31485 D45 0.35731 -0.00393 0.00000 -0.02758 -0.02739 0.32992 D46 2.68962 -0.00242 0.00000 -0.01458 -0.01455 2.67507 D47 -1.56813 -0.00329 0.00000 -0.01474 -0.01472 -1.58286 D48 0.66518 0.00075 0.00000 0.02758 0.02652 0.69170 D49 -1.64146 -0.00093 0.00000 0.01760 0.01687 -1.62460 D50 2.58731 -0.00015 0.00000 0.01911 0.01824 2.60555 D51 -1.33943 0.00273 0.00000 0.02798 0.02766 -1.31178 D52 2.63710 0.00105 0.00000 0.01800 0.01800 2.65511 D53 0.58269 0.00184 0.00000 0.01952 0.01938 0.60206 D54 2.73153 0.00303 0.00000 0.03029 0.03021 2.76174 D55 0.42489 0.00135 0.00000 0.02032 0.02055 0.44544 D56 -1.62953 0.00214 0.00000 0.02183 0.02193 -1.60760 D57 2.46790 -0.01587 0.00000 -0.04276 -0.04276 2.42514 D58 -1.77289 -0.00898 0.00000 0.00450 0.00470 -1.76819 D59 -0.00064 0.00134 0.00000 -0.00712 -0.00736 -0.00800 D60 2.04176 0.00824 0.00000 0.04015 0.04010 2.08186 D61 -2.04261 -0.01303 0.00000 -0.06564 -0.06605 -2.10866 D62 -0.00021 -0.00613 0.00000 -0.01838 -0.01859 -0.01880 D63 0.26187 0.00379 0.00000 0.00004 -0.00085 0.26103 D64 -1.44004 0.01072 0.00000 0.01102 0.01047 -1.42956 D65 1.72817 0.01687 0.00000 0.01739 0.01667 1.74484 D66 2.76258 -0.01760 0.00000 -0.04478 -0.04573 2.71685 D67 1.06067 -0.01066 0.00000 -0.03380 -0.03441 1.02626 D68 -2.05431 -0.00451 0.00000 -0.02743 -0.02822 -2.08253 D69 -1.44790 -0.00849 0.00000 0.00123 0.00139 -1.44651 D70 3.13337 -0.00155 0.00000 0.01221 0.01271 -3.13710 D71 0.01840 0.00460 0.00000 0.01858 0.01891 0.03730 D72 1.57829 0.00512 0.00000 0.01351 0.01290 1.59119 D73 -3.13305 0.00024 0.00000 0.01187 0.01183 -3.12122 D74 -0.01804 0.00608 0.00000 0.01335 0.01317 -0.00487 D75 -2.63182 0.01042 0.00000 0.06012 0.05985 -2.57197 D76 -1.05997 0.00554 0.00000 0.05848 0.05878 -1.00119 D77 2.05504 0.01137 0.00000 0.05996 0.06012 2.11516 D78 1.62615 -0.00082 0.00000 0.00179 0.00211 1.62826 D79 -0.03073 -0.00067 0.00000 -0.01045 -0.01053 -0.04126 D80 3.13244 0.00426 0.00000 -0.00559 -0.00589 3.12655 D81 -1.30980 0.00653 0.00000 -0.00350 -0.00325 -1.31305 D82 0.03059 -0.00359 0.00000 -0.00240 -0.00195 0.02864 D83 -3.13256 0.00121 0.00000 -0.00100 -0.00068 -3.13323 D84 0.00053 0.01304 0.00000 0.02780 0.02732 0.02786 D85 -2.11089 0.00377 0.00000 0.00838 0.00821 -2.10268 D86 2.09827 0.00280 0.00000 0.00797 0.00771 2.10599 D87 -2.09690 0.01116 0.00000 0.02501 0.02473 -2.07218 D88 2.07486 0.00189 0.00000 0.00560 0.00561 2.08047 D89 0.00084 0.00092 0.00000 0.00519 0.00512 0.00595 D90 2.11214 0.00894 0.00000 0.02514 0.02482 2.13696 D91 0.00071 -0.00033 0.00000 0.00573 0.00570 0.00642 D92 -2.07331 -0.00130 0.00000 0.00532 0.00521 -2.06810 Item Value Threshold Converged? Maximum Force 0.066802 0.000450 NO RMS Force 0.013190 0.000300 NO Maximum Displacement 0.202172 0.001800 NO RMS Displacement 0.040957 0.001200 NO Predicted change in Energy=-3.779597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806233 -1.075462 1.014424 2 1 0 0.675772 -2.179605 1.032640 3 6 0 0.997923 1.493051 0.818612 4 1 0 1.054210 2.603739 0.738766 5 6 0 -0.364707 -0.336638 1.479047 6 1 0 -1.249241 -0.873450 1.838990 7 6 0 -0.254249 1.022607 1.411385 8 1 0 -1.009835 1.748438 1.730010 9 6 0 -0.436085 -0.908596 -0.911175 10 1 0 -0.338813 -1.408334 -1.902744 11 6 0 -0.326666 0.579059 -1.015229 12 1 0 -0.159435 0.926877 -2.060851 13 6 0 -1.793400 -1.169937 -0.320492 14 8 0 -2.404234 -2.182132 -0.015943 15 6 0 -1.647463 1.096886 -0.500022 16 8 0 -2.122208 2.214695 -0.371640 17 8 0 -2.479500 0.036036 -0.126734 18 6 0 2.045910 -0.586051 1.744471 19 1 0 1.970529 -0.871898 2.824748 20 1 0 2.950059 -1.093184 1.320092 21 6 0 2.172471 0.930116 1.609391 22 1 0 3.136481 1.203262 1.110600 23 1 0 2.166882 1.406010 2.623717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111973 0.000000 3 C 2.583089 3.692966 0.000000 4 H 3.697837 4.807282 1.114976 0.000000 5 C 1.460423 2.162962 2.375015 3.347710 0.000000 6 H 2.223891 2.462096 3.419246 4.313609 1.095502 7 C 2.384134 3.355973 1.463090 2.159736 1.365404 8 H 3.432868 4.330950 2.219676 2.444256 2.196979 9 C 2.297635 2.574899 3.288837 4.156895 2.458737 10 H 3.151476 3.200113 4.196508 5.001482 3.547635 11 C 2.853137 3.578949 2.439855 3.013743 2.657322 12 H 3.794626 4.462901 3.154573 3.481760 3.764237 13 C 2.923870 2.991188 4.022505 4.844744 2.444154 14 O 3.548728 3.253609 5.077217 5.952729 3.130578 15 C 3.610161 4.299054 2.982249 3.332303 2.759922 16 O 4.617583 5.395421 3.416531 3.387328 3.608761 17 O 3.651535 4.026035 3.887035 4.453010 2.681374 18 C 1.519635 2.218873 2.505626 3.488506 2.437977 19 H 2.162013 2.568686 3.250159 4.155841 2.747861 20 H 2.165580 2.536793 3.278861 4.195166 3.403718 21 C 2.498587 3.499016 1.523743 2.193060 2.838825 22 H 3.260658 4.183893 2.177767 2.536819 3.842572 23 H 3.255594 4.196615 2.152312 2.495122 3.279639 6 7 8 9 10 6 H 0.000000 7 C 2.183549 0.000000 8 H 2.635050 1.095109 0.000000 9 C 2.868076 3.026036 3.790103 0.000000 10 H 3.887872 4.110971 4.859258 1.114635 0.000000 11 C 3.332790 2.467882 3.061129 1.495298 2.176594 12 H 4.431434 3.474849 3.970991 2.183404 2.347422 13 C 2.246636 3.189927 3.651773 1.503167 2.162447 14 O 2.547044 4.114615 4.521293 2.509372 2.902541 15 C 3.084117 2.366441 2.409177 2.378748 3.155364 16 O 3.896870 2.844209 2.423160 3.590133 4.318694 17 O 2.490938 2.879388 2.922282 2.383951 3.134160 18 C 3.309010 2.826563 3.845469 3.649217 4.434550 19 H 3.367290 3.245980 4.116696 4.444126 5.288668 20 H 4.236939 3.840898 4.891177 4.059383 4.615482 21 C 3.874749 2.436541 3.288051 4.066777 4.910193 22 H 4.906918 3.408836 4.227627 4.616356 5.289457 23 H 4.181104 2.734706 3.317755 4.962690 5.889643 11 12 13 14 15 11 C 0.000000 12 H 1.114571 0.000000 13 C 2.385991 3.177313 0.000000 14 O 3.597087 4.345884 1.220823 0.000000 15 C 1.509334 2.163173 2.278599 3.399852 0.000000 16 O 2.512665 2.892125 3.400951 4.420198 1.221214 17 O 2.391441 3.149144 1.400945 2.222209 1.398939 18 C 3.821328 4.651126 4.398329 5.044831 4.637999 19 H 4.704021 5.625070 4.914115 5.378178 5.293399 20 H 4.357413 5.018005 5.019742 5.624878 5.407997 21 C 3.641094 4.348387 4.884957 5.768365 4.366845 22 H 4.111225 4.582308 5.655424 6.590108 5.048915 23 H 4.488158 5.252284 5.566660 6.382607 4.939892 16 17 18 19 20 16 O 0.000000 17 O 2.221304 0.000000 18 C 5.449341 4.936369 0.000000 19 H 6.041064 5.416489 1.119995 0.000000 20 H 6.287441 5.731366 1.120163 1.808987 0.000000 21 C 4.900908 5.045230 1.527425 2.182917 2.186796 22 H 5.556424 5.867935 2.189242 2.933264 2.313504 23 H 5.293621 5.570518 2.180829 2.295176 2.925539 21 22 23 21 C 0.000000 22 H 1.119248 0.000000 23 H 1.120430 1.808522 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 -1.205151 -1.336037 0.091428 2 1 0 -0.948569 -2.417989 0.085916 3 6 0 -1.634356 1.209289 0.188626 4 1 0 -1.798632 2.311801 0.214133 5 6 0 -0.480087 -0.554044 -0.906372 6 1 0 0.211923 -1.046951 -1.597957 7 6 0 -0.731342 0.787833 -0.882623 8 1 0 -0.305667 1.536473 -1.559086 9 6 0 0.734565 -0.828845 1.213651 10 1 0 1.161973 -1.213915 2.168352 11 6 0 0.483187 0.644413 1.260923 12 1 0 0.758298 1.097382 2.241433 13 6 0 1.703034 -1.033724 0.082456 14 8 0 2.242656 -2.015015 -0.403633 15 6 0 1.347781 1.215553 0.163487 16 8 0 1.557867 2.348762 -0.240325 17 8 0 2.058426 0.198150 -0.482196 18 6 0 -2.694166 -1.051971 -0.015500 19 1 0 -3.074350 -1.456162 -0.988371 20 1 0 -3.233123 -1.585351 0.808999 21 6 0 -2.950600 0.451604 0.065309 22 1 0 -3.614674 0.693085 0.933301 23 1 0 -3.465960 0.802035 -0.865801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3696824 0.7946763 0.6014139 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 466.5998084738 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003861 -0.000569 0.002164 Ang= 0.51 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) = 0.122213395387 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0026 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 -0.056519510 -0.017196603 0.062474880 2 1 0.005809392 0.004599622 -0.012140033 3 6 -0.046696688 0.014247090 0.065306980 4 1 0.001683185 -0.009027637 -0.021149687 5 6 0.040809403 -0.034480569 0.013786426 6 1 -0.002972438 -0.000022717 0.001381772 7 6 0.047687452 0.027396887 -0.005266306 8 1 -0.004875532 -0.000535091 -0.002315344 9 6 -0.006018656 0.072702996 -0.012751155 10 1 0.023104784 -0.011059847 0.019498647 11 6 -0.027006773 -0.048722212 -0.018788306 12 1 0.021371706 0.009421716 0.016781966 13 6 0.013522114 -0.006460836 -0.005321024 14 8 -0.003061012 -0.004218046 -0.000643910 15 6 0.014365396 0.002749278 -0.008996325 16 8 -0.005251225 0.006000528 -0.003356464 17 8 -0.008253091 0.000077370 -0.001955887 18 6 0.001402780 0.006745134 -0.045604138 19 1 -0.004430224 -0.002822398 -0.001175009 20 1 0.001389056 0.000529172 0.000904349 21 6 -0.004224613 -0.012233921 -0.039938706 22 1 0.000643700 -0.000540905 0.000089097 23 1 -0.002479204 0.002850989 -0.000821823 ------------------------------------------------------------------- Cartesian Forces: Max 0.072702996 RMS 0.022960778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048294297 RMS 0.010305020 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 --- -0.22845 -0.00493 0.00121 0.00489 0.00813 Eigenvalues --- 0.00910 0.01166 0.01274 0.01608 0.01845 Eigenvalues --- 0.01970 0.02105 0.02270 0.02781 0.02980 Eigenvalues --- 0.03384 0.03430 0.03660 0.03815 0.04108 Eigenvalues --- 0.04200 0.04398 0.04799 0.05232 0.05430 Eigenvalues --- 0.05813 0.06185 0.06539 0.07115 0.07454 Eigenvalues --- 0.07716 0.07948 0.08367 0.09517 0.10196 Eigenvalues --- 0.11455 0.11788 0.14798 0.16282 0.17165 Eigenvalues --- 0.22150 0.25707 0.26652 0.26853 0.30166 Eigenvalues --- 0.31560 0.32029 0.32175 0.32275 0.32348 Eigenvalues --- 0.32637 0.33261 0.34113 0.35063 0.36437 Eigenvalues --- 0.36764 0.38439 0.39095 0.41872 0.50704 Eigenvalues --- 0.67173 1.18339 1.19155 Eigenvectors required to have negative eigenvalues: R3 A16 R12 D42 R14 1 -0.50250 -0.33193 -0.24490 0.21211 0.20844 D39 A6 D28 D41 R2 1 0.18069 -0.16462 -0.15761 -0.14232 0.13817 RFO step: Lambda0=3.279432006D-03 Lambda=-9.61642485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.05695976 RMS(Int)= 0.00205454 Iteration 2 RMS(Cart)= 0.00271508 RMS(Int)= 0.00081501 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00081501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10133 -0.00545 0.00000 -0.00976 -0.00976 2.09157 R2 2.75980 -0.02545 0.00000 -0.06988 -0.07033 2.68946 R3 4.34190 -0.02357 0.00000 0.18234 0.18151 4.52341 R4 2.87169 -0.02350 0.00000 -0.02904 -0.02852 2.84318 R5 2.10700 -0.00739 0.00000 -0.00528 -0.00528 2.10172 R6 2.76484 -0.04829 0.00000 -0.05076 -0.05152 2.71331 R7 2.87946 -0.02212 0.00000 -0.01577 -0.01565 2.86381 R8 2.07020 -0.00211 0.00000 0.00244 0.00216 2.07236 R9 2.58024 0.02512 0.00000 0.03776 0.03725 2.61749 R10 4.24553 0.02252 0.00000 0.05554 0.05605 4.30158 R11 2.06946 0.00234 0.00000 0.00146 0.00146 2.07092 R12 4.47193 0.00177 0.00000 0.01976 0.02009 4.49202 R13 2.10635 -0.01037 0.00000 -0.01150 -0.01150 2.09486 R14 2.82570 -0.03059 0.00000 -0.07324 -0.07388 2.75182 R15 2.84057 -0.00445 0.00000 -0.01556 -0.01498 2.82559 R16 2.10623 -0.00960 0.00000 -0.01100 -0.01100 2.09523 R17 2.85223 0.00091 0.00000 0.00401 0.00396 2.85619 R18 2.30702 0.00487 0.00000 0.00085 0.00085 2.30787 R19 2.64740 0.00142 0.00000 0.00773 0.00812 2.65552 R20 2.30776 0.00718 0.00000 0.00129 0.00129 2.30905 R21 2.64361 0.00266 0.00000 -0.00068 -0.00070 2.64291 R22 2.11648 -0.00011 0.00000 0.00089 0.00089 2.11738 R23 2.11680 0.00054 0.00000 0.00166 0.00166 2.11847 R24 2.88641 -0.00210 0.00000 0.00192 0.00285 2.88927 R25 2.11507 0.00038 0.00000 -0.00074 -0.00074 2.11434 R26 2.11731 0.00048 0.00000 0.00212 0.00212 2.11942 A1 1.98565 0.00280 0.00000 0.02456 0.02182 2.00747 A2 1.59320 0.01214 0.00000 0.00724 0.00639 1.59960 A3 1.99065 0.01367 0.00000 0.04698 0.04195 2.03260 A4 1.36573 0.00725 0.00000 -0.02235 -0.02184 1.34389 A5 1.91591 0.00446 0.00000 0.04741 0.04582 1.96173 A6 2.53276 -0.04110 0.00000 -0.10906 -0.10750 2.42526 A7 1.97417 0.00524 0.00000 0.01496 0.01506 1.98923 A8 1.94580 0.00471 0.00000 -0.00040 -0.00008 1.94571 A9 1.90779 0.00832 0.00000 0.02644 0.02493 1.93273 A10 2.09903 -0.00015 0.00000 0.01256 0.01330 2.11234 A11 2.00754 0.00253 0.00000 0.01391 0.01297 2.02051 A12 2.17658 -0.00246 0.00000 -0.02660 -0.02650 2.15007 A13 1.51518 -0.01073 0.00000 0.00647 0.00698 1.52217 A14 1.99260 0.00033 0.00000 -0.00867 -0.00890 1.98370 A15 2.08894 -0.00183 0.00000 0.00546 0.00489 2.09383 A16 1.73810 -0.02703 0.00000 -0.08255 -0.08270 1.65540 A17 2.20132 0.00115 0.00000 0.00201 0.00176 2.20308 A18 1.59444 0.00687 0.00000 0.03712 0.03744 1.63189 A19 1.37759 0.00526 0.00000 -0.00249 -0.00198 1.37561 A20 2.29936 -0.01805 0.00000 -0.04473 -0.04372 2.25565 A21 1.66193 0.00890 0.00000 -0.00865 -0.00928 1.65265 A22 1.71760 -0.00234 0.00000 -0.01935 -0.01947 1.69813 A23 1.95817 0.00107 0.00000 0.02372 0.02269 1.98086 A24 1.92882 0.00667 0.00000 0.03358 0.03233 1.96115 A25 1.84044 0.00816 0.00000 0.02069 0.02039 1.86083 A26 1.96788 0.00407 0.00000 0.03010 0.02948 1.99736 A27 1.82714 0.00137 0.00000 0.00453 0.00468 1.83182 A28 1.92247 0.00529 0.00000 0.02504 0.02416 1.94662 A29 1.70728 -0.00322 0.00000 0.00351 0.00409 1.71137 A30 1.56162 -0.00242 0.00000 -0.01694 -0.01737 1.54425 A31 1.44252 0.01095 0.00000 0.02403 0.02400 1.46652 A32 2.33779 0.00258 0.00000 0.01338 0.01316 2.35096 A33 1.92507 -0.00285 0.00000 -0.01134 -0.01122 1.91385 A34 2.01992 0.00017 0.00000 -0.00225 -0.00218 2.01774 A35 1.31785 -0.00640 0.00000 -0.00379 -0.00350 1.31435 A36 1.74436 0.00243 0.00000 0.00420 0.00431 1.74866 A37 1.68185 0.00162 0.00000 -0.00526 -0.00572 1.67614 A38 2.33243 0.00260 0.00000 0.00473 0.00436 2.33679 A39 1.92985 -0.00117 0.00000 -0.00703 -0.00696 1.92288 A40 2.02067 -0.00136 0.00000 0.00238 0.00268 2.02335 A41 1.90139 -0.00559 0.00000 -0.00773 -0.00825 1.89314 A42 1.90315 -0.00083 0.00000 0.00425 0.00403 1.90719 A43 1.90778 -0.00326 0.00000 -0.00226 -0.00193 1.90585 A44 1.92281 0.00307 0.00000 -0.00211 -0.00231 1.92050 A45 1.87989 0.00078 0.00000 0.00063 0.00060 1.88049 A46 1.92220 0.00010 0.00000 -0.00025 0.00005 1.92225 A47 1.92731 0.00004 0.00000 -0.00014 -0.00033 1.92698 A48 1.92703 0.00435 0.00000 0.00881 0.00811 1.93514 A49 1.92035 0.00445 0.00000 0.00913 0.00898 1.92933 A50 1.88500 -0.00918 0.00000 -0.01723 -0.01675 1.86825 A51 1.93160 -0.00132 0.00000 0.00461 0.00474 1.93634 A52 1.91892 0.00065 0.00000 -0.00756 -0.00746 1.91146 A53 1.87978 0.00077 0.00000 0.00146 0.00143 1.88120 D1 0.03945 -0.00335 0.00000 0.02343 0.02337 0.06283 D2 -3.09304 0.00497 0.00000 0.03822 0.03838 -3.05466 D3 1.54361 0.01286 0.00000 0.01550 0.01480 1.55841 D4 -1.58888 0.02118 0.00000 0.03030 0.02981 -1.55907 D5 -2.21502 -0.02820 0.00000 -0.10185 -0.10281 -2.31783 D6 0.93567 -0.01987 0.00000 -0.08706 -0.08780 0.84787 D7 -0.94771 0.00058 0.00000 0.03225 0.03051 -0.91719 D8 3.13368 0.00231 0.00000 0.04002 0.03852 -3.11098 D9 1.27500 -0.00731 0.00000 0.02317 0.02193 1.29693 D10 -2.93780 0.00085 0.00000 0.00716 0.00799 -2.92981 D11 1.14359 0.00257 0.00000 0.01493 0.01601 1.15959 D12 -0.71509 -0.00704 0.00000 -0.00192 -0.00059 -0.71568 D13 1.46374 -0.00750 0.00000 -0.01792 -0.01787 1.44587 D14 -0.73806 -0.00577 0.00000 -0.01015 -0.00986 -0.74791 D15 -2.59674 -0.01539 0.00000 -0.02701 -0.02645 -2.62319 D16 -1.07569 -0.00909 0.00000 -0.09078 -0.09233 -1.16802 D17 0.97526 -0.01050 0.00000 -0.08888 -0.09040 0.88486 D18 3.09603 -0.01060 0.00000 -0.09186 -0.09351 3.00251 D19 1.17606 0.00988 0.00000 0.02266 0.02491 1.20097 D20 -3.05618 0.00848 0.00000 0.02457 0.02684 -3.02934 D21 -0.93542 0.00838 0.00000 0.02159 0.02373 -0.91169 D22 2.88457 0.00678 0.00000 -0.00863 -0.00979 2.87478 D23 -1.34766 0.00538 0.00000 -0.00673 -0.00786 -1.35553 D24 0.77310 0.00528 0.00000 -0.00971 -0.01098 0.76212 D25 3.10584 -0.01318 0.00000 -0.04066 -0.04002 3.06582 D26 -0.00978 0.00079 0.00000 0.00641 0.00648 -0.00330 D27 1.43280 -0.00826 0.00000 -0.04159 -0.04201 1.39079 D28 -0.99822 0.00314 0.00000 -0.01015 -0.00871 -1.00694 D29 2.16934 0.01710 0.00000 0.03692 0.03778 2.20712 D30 -2.67126 0.00805 0.00000 -0.01108 -0.01070 -2.68197 D31 3.10787 0.00538 0.00000 -0.01051 -0.01044 3.09743 D32 -1.03816 0.00962 0.00000 0.00732 0.00731 -1.03085 D33 1.00926 0.00770 0.00000 0.00418 0.00423 1.01349 D34 0.91233 -0.01090 0.00000 -0.04905 -0.04922 0.86311 D35 3.04948 -0.00666 0.00000 -0.03122 -0.03147 3.01801 D36 -1.18629 -0.00858 0.00000 -0.03437 -0.03455 -1.22084 D37 -1.39556 -0.00034 0.00000 -0.04204 -0.04156 -1.43711 D38 1.73601 -0.00949 0.00000 -0.05809 -0.05747 1.67853 D39 0.05198 0.01313 0.00000 0.08184 0.08148 0.13345 D40 -3.11755 -0.00194 0.00000 0.03126 0.03158 -3.08597 D41 1.81719 -0.01345 0.00000 0.00706 0.00657 1.82376 D42 -3.08005 0.02186 0.00000 0.09714 0.09660 -2.98345 D43 0.03361 0.00679 0.00000 0.04655 0.04670 0.08031 D44 -1.31485 -0.00472 0.00000 0.02236 0.02170 -1.29315 D45 0.32992 -0.00503 0.00000 -0.01772 -0.01733 0.31258 D46 2.67507 -0.00324 0.00000 -0.00680 -0.00660 2.66847 D47 -1.58286 -0.00351 0.00000 -0.00833 -0.00823 -1.59109 D48 0.69170 0.00204 0.00000 0.01689 0.01521 0.70692 D49 -1.62460 -0.00018 0.00000 0.01280 0.01153 -1.61306 D50 2.60555 0.00029 0.00000 0.01077 0.00929 2.61484 D51 -1.31178 0.00317 0.00000 0.02701 0.02693 -1.28485 D52 2.65511 0.00095 0.00000 0.02292 0.02325 2.67835 D53 0.60206 0.00141 0.00000 0.02089 0.02101 0.62307 D54 2.76174 0.00415 0.00000 0.03305 0.03293 2.79467 D55 0.44544 0.00193 0.00000 0.02896 0.02925 0.47469 D56 -1.60760 0.00240 0.00000 0.02693 0.02701 -1.58059 D57 2.42514 -0.01440 0.00000 -0.05753 -0.05752 2.36761 D58 -1.76819 -0.00491 0.00000 -0.00801 -0.00768 -1.77588 D59 -0.00800 0.00085 0.00000 -0.01017 -0.01018 -0.01817 D60 2.08186 0.01034 0.00000 0.03935 0.03966 2.12152 D61 -2.10866 -0.01304 0.00000 -0.07741 -0.07801 -2.18667 D62 -0.01880 -0.00356 0.00000 -0.02789 -0.02817 -0.04697 D63 0.26103 0.00303 0.00000 -0.00892 -0.00974 0.25129 D64 -1.42956 0.00898 0.00000 0.00813 0.00757 -1.42200 D65 1.74484 0.01331 0.00000 0.01689 0.01612 1.76096 D66 2.71685 -0.01711 0.00000 -0.05754 -0.05830 2.65854 D67 1.02626 -0.01117 0.00000 -0.04049 -0.04100 0.98525 D68 -2.08253 -0.00684 0.00000 -0.03173 -0.03244 -2.11497 D69 -1.44651 -0.00718 0.00000 0.00211 0.00245 -1.44406 D70 -3.13710 -0.00124 0.00000 0.01917 0.01976 -3.11734 D71 0.03730 0.00310 0.00000 0.02793 0.02831 0.06561 D72 1.59119 0.00272 0.00000 0.01457 0.01401 1.60520 D73 -3.12122 -0.00063 0.00000 0.01563 0.01559 -3.10563 D74 -0.00487 0.00301 0.00000 0.01999 0.01980 0.01493 D75 -2.57197 0.01119 0.00000 0.06640 0.06617 -2.50580 D76 -1.00119 0.00784 0.00000 0.06746 0.06775 -0.93344 D77 2.11516 0.01148 0.00000 0.07182 0.07196 2.18712 D78 1.62826 -0.00018 0.00000 -0.00180 -0.00153 1.62673 D79 -0.04126 -0.00093 0.00000 -0.01523 -0.01525 -0.05652 D80 3.12655 0.00247 0.00000 -0.00860 -0.00887 3.11768 D81 -1.31305 0.00500 0.00000 0.00300 0.00324 -1.30981 D82 0.02864 -0.00129 0.00000 -0.00314 -0.00270 0.02594 D83 -3.13323 0.00171 0.00000 0.00043 0.00073 -3.13250 D84 0.02786 0.00997 0.00000 0.03522 0.03471 0.06257 D85 -2.10268 0.00228 0.00000 0.01459 0.01439 -2.08830 D86 2.10599 0.00174 0.00000 0.01468 0.01440 2.12039 D87 -2.07218 0.00898 0.00000 0.03145 0.03115 -2.04103 D88 2.08047 0.00129 0.00000 0.01082 0.01082 2.09129 D89 0.00595 0.00075 0.00000 0.01092 0.01084 0.01679 D90 2.13696 0.00792 0.00000 0.03092 0.03059 2.16755 D91 0.00642 0.00023 0.00000 0.01029 0.01026 0.01668 D92 -2.06810 -0.00031 0.00000 0.01039 0.01027 -2.05782 Item Value Threshold Converged? Maximum Force 0.048294 0.000450 NO RMS Force 0.010305 0.000300 NO Maximum Displacement 0.280971 0.001800 NO RMS Displacement 0.057551 0.001200 NO Predicted change in Energy=-3.752789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791672 -1.112096 1.119718 2 1 0 0.677659 -2.212776 1.096676 3 6 0 0.919790 1.453379 0.821213 4 1 0 0.962658 2.557572 0.695235 5 6 0 -0.367760 -0.395297 1.528896 6 1 0 -1.273551 -0.922433 1.851847 7 6 0 -0.277438 0.985191 1.460773 8 1 0 -1.044458 1.700841 1.777763 9 6 0 -0.440486 -0.872477 -0.918445 10 1 0 -0.284147 -1.372667 -1.895305 11 6 0 -0.293038 0.575048 -0.977229 12 1 0 -0.029083 0.968952 -1.979471 13 6 0 -1.798043 -1.141390 -0.352353 14 8 0 -2.426417 -2.149595 -0.069201 15 6 0 -1.617908 1.121875 -0.497524 16 8 0 -2.072960 2.248660 -0.369813 17 8 0 -2.478901 0.072735 -0.159894 18 6 0 2.047834 -0.581412 1.755398 19 1 0 2.032502 -0.810295 2.852133 20 1 0 2.934877 -1.102486 1.310003 21 6 0 2.149594 0.927993 1.534077 22 1 0 3.075608 1.186784 0.961917 23 1 0 2.202632 1.449385 2.525648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106809 0.000000 3 C 2.585958 3.684454 0.000000 4 H 3.698092 4.795685 1.112182 0.000000 5 C 1.423203 2.140781 2.361399 3.344314 0.000000 6 H 2.199348 2.458148 3.393734 4.295208 1.096644 7 C 2.378639 3.357346 1.435824 2.143891 1.385116 8 H 3.423012 4.329661 2.198748 2.436056 2.216676 9 C 2.393687 2.665964 3.207237 4.042031 2.494488 10 H 3.211798 3.253122 4.100667 4.869517 3.561937 11 C 2.901764 3.607672 2.340259 2.881720 2.688460 12 H 3.822220 4.481691 2.996474 3.265167 3.779486 13 C 2.979005 3.062132 3.936584 4.732993 2.478197 14 O 3.584135 3.316405 4.997135 5.850437 3.141583 15 C 3.662263 4.350977 2.879040 3.184842 2.823307 16 O 4.660418 5.442509 3.317765 3.231831 3.674685 17 O 3.706464 4.094679 3.797348 4.330126 2.743717 18 C 1.504546 2.229942 2.507102 3.486370 2.433317 19 H 2.152209 2.623772 3.238361 4.139963 2.772081 20 H 2.151657 2.524536 3.291191 4.202810 3.384588 21 C 2.485480 3.496047 1.515461 2.183575 2.843975 22 H 3.244398 4.162371 2.176792 2.532733 3.831609 23 H 3.244786 4.216507 2.133260 2.473060 3.317119 6 7 8 9 10 6 H 0.000000 7 C 2.187283 0.000000 8 H 2.634300 1.095882 0.000000 9 C 2.893270 3.022945 3.775750 0.000000 10 H 3.901638 4.101560 4.849325 1.108551 0.000000 11 C 3.347765 2.472310 3.069531 1.456202 2.153261 12 H 4.450285 3.449235 3.960234 2.164691 2.356973 13 C 2.276298 3.181511 3.630917 1.495237 2.173952 14 O 2.554496 4.097050 4.488535 2.509216 2.920204 15 C 3.133260 2.377072 2.416811 2.353919 3.155225 16 O 3.953562 2.858548 2.443359 3.564753 4.317521 17 O 2.547612 2.881940 2.909101 2.371489 3.149251 18 C 3.340239 2.819208 3.843364 3.664136 4.403618 19 H 3.455884 3.239671 4.114335 4.509633 5.312371 20 H 4.246985 3.834070 4.890046 4.051168 4.550726 21 C 3.904225 2.428811 3.295245 3.995632 4.793411 22 H 4.914871 3.395941 4.231407 4.487676 5.099261 23 H 4.261851 2.738645 3.341579 4.923302 5.804556 11 12 13 14 15 11 C 0.000000 12 H 1.108747 0.000000 13 C 2.366784 3.198479 0.000000 14 O 3.577639 4.372834 1.221273 0.000000 15 C 1.511429 2.178053 2.275058 3.397008 0.000000 16 O 2.517549 2.899324 3.401223 4.422663 1.221895 17 O 2.387122 3.180514 1.405243 2.224799 1.398570 18 C 3.779462 4.546038 4.421194 5.080086 4.627581 19 H 4.689490 5.546192 5.005139 5.496350 5.317797 20 H 4.297090 4.888410 5.016519 5.634013 5.379850 21 C 3.521034 4.134408 4.839917 5.742989 4.284747 22 H 3.934754 4.282327 5.558792 6.516664 4.915615 23 H 4.388962 5.050492 5.567800 6.412019 4.882966 16 17 18 19 20 16 O 0.000000 17 O 2.223399 0.000000 18 C 5.432013 4.958586 0.000000 19 H 6.049210 5.495889 1.120468 0.000000 20 H 6.255429 5.731556 1.121045 1.810475 0.000000 21 C 4.816525 5.002396 1.528935 2.184634 2.188544 22 H 5.422991 5.775131 2.193730 2.940971 2.319855 23 H 5.225248 5.569924 2.177472 2.289474 2.919936 21 22 23 21 C 0.000000 22 H 1.118858 0.000000 23 H 1.121551 1.810056 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 -1.258299 -1.366223 0.015855 2 1 0 -1.015620 -2.444986 0.064866 3 6 0 -1.542337 1.200665 0.148476 4 1 0 -1.654891 2.306045 0.197648 5 6 0 -0.506686 -0.622870 -0.937043 6 1 0 0.208962 -1.118845 -1.603739 7 6 0 -0.720456 0.745651 -0.937372 8 1 0 -0.273140 1.470864 -1.626524 9 6 0 0.727222 -0.793936 1.224132 10 1 0 1.093154 -1.182161 2.195863 11 6 0 0.450773 0.635726 1.237130 12 1 0 0.626383 1.128051 2.214932 13 6 0 1.700192 -1.031262 0.113844 14 8 0 2.246589 -2.018614 -0.353161 15 6 0 1.336657 1.214135 0.157746 16 8 0 1.545533 2.346912 -0.249945 17 8 0 2.068491 0.196355 -0.462368 18 6 0 -2.719452 -1.007878 -0.000843 19 1 0 -3.177186 -1.366098 -0.958760 20 1 0 -3.237581 -1.533525 0.842945 21 6 0 -2.889076 0.505995 0.129763 22 1 0 -3.477193 0.765001 1.045666 23 1 0 -3.449030 0.898407 -0.759247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3682041 0.8015169 0.6062846 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 467.2264679588 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005541 0.001086 0.004151 Ang= 0.80 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) = 0.855915008103E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0018 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 -0.041892985 -0.018296933 0.057559345 2 1 0.006354803 0.002270490 -0.011865695 3 6 -0.027675152 0.023061976 0.058912063 4 1 0.000863885 -0.006788264 -0.018592113 5 6 0.026788298 -0.022448773 0.014961329 6 1 -0.003324738 -0.000213973 -0.000090708 7 6 0.033972616 0.016716509 -0.005089871 8 1 -0.006075221 -0.002613071 -0.002264250 9 6 -0.008060496 0.056053382 -0.015703844 10 1 0.021302345 -0.013948224 0.018129338 11 6 -0.030218056 -0.035354346 -0.024481192 12 1 0.020538190 0.009832860 0.016000578 13 6 0.009281395 -0.007428725 -0.002901101 14 8 -0.001778467 -0.002483791 -0.001088686 15 6 0.010067945 0.005580473 -0.005351730 16 8 -0.003356255 0.003887832 -0.003917817 17 8 -0.006138755 0.000239970 -0.000944514 18 6 0.004580023 0.005874105 -0.040733157 19 1 -0.003579681 -0.002522701 -0.000601852 20 1 0.001743837 0.000903176 0.001355641 21 6 -0.002850603 -0.013758816 -0.032596126 22 1 0.000420513 -0.000908562 -0.000180400 23 1 -0.000963440 0.002345404 -0.000515238 ------------------------------------------------------------------- Cartesian Forces: Max 0.058912063 RMS 0.019069591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032793521 RMS 0.007907997 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 --- -0.22841 -0.00259 0.00228 0.00621 0.00810 Eigenvalues --- 0.00943 0.01155 0.01274 0.01599 0.01813 Eigenvalues --- 0.01955 0.02102 0.02256 0.02754 0.02967 Eigenvalues --- 0.03387 0.03478 0.03654 0.03791 0.04102 Eigenvalues --- 0.04191 0.04376 0.04821 0.05166 0.05424 Eigenvalues --- 0.05755 0.06187 0.06506 0.07109 0.07445 Eigenvalues --- 0.07706 0.07942 0.08330 0.09476 0.10179 Eigenvalues --- 0.11432 0.11802 0.14772 0.16243 0.17347 Eigenvalues --- 0.22343 0.25833 0.26690 0.26831 0.30153 Eigenvalues --- 0.31625 0.32033 0.32175 0.32276 0.32349 Eigenvalues --- 0.32633 0.33251 0.34094 0.35076 0.36446 Eigenvalues --- 0.36757 0.38444 0.39200 0.42100 0.50675 Eigenvalues --- 0.67416 1.18339 1.19154 Eigenvectors required to have negative eigenvalues: R3 A16 R12 D42 R14 1 0.50453 0.33122 0.24466 -0.20857 -0.20488 D39 A6 D28 D41 A13 1 -0.17770 0.16412 0.15508 0.14531 0.13803 RFO step: Lambda0=1.016276954D-03 Lambda=-7.75375537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.06229382 RMS(Int)= 0.00370693 Iteration 2 RMS(Cart)= 0.00403835 RMS(Int)= 0.00177773 Iteration 3 RMS(Cart)= 0.00002197 RMS(Int)= 0.00177768 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00177768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09157 -0.00267 0.00000 -0.00118 -0.00118 2.09039 R2 2.68946 -0.01393 0.00000 -0.03581 -0.03920 2.65027 R3 4.52341 -0.01300 0.00000 -0.13940 -0.14112 4.38229 R4 2.84318 -0.01326 0.00000 -0.01033 -0.01154 2.83164 R5 2.10172 -0.00460 0.00000 -0.00508 -0.00508 2.09664 R6 2.71331 -0.02871 0.00000 -0.06178 -0.06165 2.65166 R7 2.86381 -0.01445 0.00000 -0.03432 -0.03163 2.83218 R8 2.07236 -0.00135 0.00000 -0.00261 -0.00267 2.06969 R9 2.61749 0.01960 0.00000 0.02161 0.01873 2.63622 R10 4.30158 0.01889 0.00000 0.07063 0.07070 4.37227 R11 2.07092 0.00189 0.00000 0.00495 0.00495 2.07587 R12 4.49202 0.00608 0.00000 0.07372 0.07552 4.56753 R13 2.09486 -0.00668 0.00000 -0.00813 -0.00813 2.08672 R14 2.75182 -0.01813 0.00000 -0.06141 -0.06223 2.68959 R15 2.82559 -0.00157 0.00000 0.01146 0.01196 2.83755 R16 2.09523 -0.00608 0.00000 -0.01000 -0.01000 2.08523 R17 2.85619 0.00042 0.00000 -0.01373 -0.01414 2.84205 R18 2.30787 0.00271 0.00000 0.00008 0.00008 2.30796 R19 2.65552 0.00267 0.00000 0.00149 0.00331 2.65883 R20 2.30905 0.00443 0.00000 0.00069 0.00069 2.30974 R21 2.64291 0.00307 0.00000 0.01075 0.01165 2.65456 R22 2.11738 -0.00002 0.00000 0.00288 0.00288 2.12026 R23 2.11847 0.00042 0.00000 0.00133 0.00133 2.11980 R24 2.88927 -0.00045 0.00000 -0.00471 -0.00266 2.88661 R25 2.11434 0.00023 0.00000 0.00122 0.00122 2.11556 R26 2.11942 0.00059 0.00000 0.00438 0.00438 2.12380 A1 2.00747 0.00262 0.00000 0.01206 0.01010 2.01757 A2 1.59960 0.00885 0.00000 0.04191 0.03892 1.63852 A3 2.03260 0.00866 0.00000 -0.01344 -0.01693 2.01567 A4 1.34389 0.00530 0.00000 0.05379 0.05669 1.40058 A5 1.96173 0.00455 0.00000 0.03787 0.04292 2.00464 A6 2.42526 -0.03279 0.00000 -0.11805 -0.12161 2.30365 A7 1.98923 0.00468 0.00000 0.02915 0.02472 2.01394 A8 1.94571 0.00410 0.00000 0.02410 0.02031 1.96603 A9 1.93273 0.00857 0.00000 0.06833 0.06762 2.00035 A10 2.11234 0.00046 0.00000 -0.00433 -0.00231 2.11003 A11 2.02051 0.00152 0.00000 0.00599 0.00125 2.02176 A12 2.15007 -0.00213 0.00000 -0.00264 -0.00083 2.14924 A13 1.52217 -0.00747 0.00000 -0.02856 -0.02871 1.49346 A14 1.98370 0.00095 0.00000 0.02956 0.02782 2.01151 A15 2.09383 -0.00082 0.00000 -0.00549 -0.00387 2.08995 A16 1.65540 -0.01925 0.00000 0.01294 0.01232 1.66772 A17 2.20308 -0.00079 0.00000 -0.02395 -0.02381 2.17926 A18 1.63189 0.00536 0.00000 -0.00152 -0.00264 1.62925 A19 1.37561 0.00368 0.00000 -0.01276 -0.01123 1.36439 A20 2.25565 -0.01659 0.00000 -0.08386 -0.08239 2.17326 A21 1.65265 0.00777 0.00000 0.06784 0.06643 1.71908 A22 1.69813 -0.00190 0.00000 -0.02055 -0.02274 1.67539 A23 1.98086 0.00211 0.00000 0.01891 0.02044 2.00130 A24 1.96115 0.00598 0.00000 0.02166 0.01955 1.98070 A25 1.86083 0.00489 0.00000 0.00459 0.00443 1.86527 A26 1.99736 0.00509 0.00000 0.03288 0.03134 2.02871 A27 1.83182 0.00181 0.00000 0.01935 0.02002 1.85184 A28 1.94662 0.00473 0.00000 0.02406 0.02253 1.96916 A29 1.71137 -0.00148 0.00000 0.00279 0.00266 1.71402 A30 1.54425 -0.00271 0.00000 -0.00678 -0.00696 1.53729 A31 1.46652 0.00796 0.00000 0.00078 0.00039 1.46691 A32 2.35096 0.00199 0.00000 0.00233 0.00243 2.35339 A33 1.91385 -0.00236 0.00000 -0.00764 -0.00806 1.90579 A34 2.01774 0.00029 0.00000 0.00547 0.00581 2.02355 A35 1.31435 -0.00383 0.00000 -0.00101 -0.00138 1.31297 A36 1.74866 0.00197 0.00000 -0.00001 0.00028 1.74894 A37 1.67614 0.00014 0.00000 -0.00092 -0.00093 1.67520 A38 2.33679 0.00192 0.00000 0.01230 0.01170 2.34849 A39 1.92288 -0.00145 0.00000 -0.00909 -0.00929 1.91359 A40 2.02335 -0.00043 0.00000 -0.00315 -0.00236 2.02098 A41 1.89314 -0.00302 0.00000 -0.00573 -0.00628 1.88685 A42 1.90719 -0.00131 0.00000 -0.01495 -0.01465 1.89254 A43 1.90585 -0.00234 0.00000 -0.00129 0.00190 1.90776 A44 1.92050 0.00386 0.00000 0.02946 0.02339 1.94390 A45 1.88049 0.00066 0.00000 -0.00270 -0.00368 1.87681 A46 1.92225 -0.00091 0.00000 -0.01341 -0.01078 1.91147 A47 1.92698 -0.00008 0.00000 0.00201 0.00279 1.92977 A48 1.93514 0.00307 0.00000 0.00044 -0.00140 1.93374 A49 1.92933 0.00350 0.00000 0.00965 0.00868 1.93800 A50 1.86825 -0.00660 0.00000 -0.00670 -0.00459 1.86366 A51 1.93634 -0.00062 0.00000 0.00398 0.00494 1.94128 A52 1.91146 -0.00012 0.00000 -0.00433 -0.00434 1.90713 A53 1.88120 0.00046 0.00000 -0.00370 -0.00394 1.87727 D1 0.06283 -0.00348 0.00000 -0.05215 -0.05156 0.01127 D2 -3.05466 0.00359 0.00000 -0.00819 -0.00728 -3.06194 D3 1.55841 0.00844 0.00000 0.01833 0.01745 1.57586 D4 -1.55907 0.01551 0.00000 0.06229 0.06173 -1.49735 D5 -2.31783 -0.02480 0.00000 -0.08647 -0.08653 -2.40436 D6 0.84787 -0.01773 0.00000 -0.04251 -0.04226 0.80562 D7 -0.91719 0.00138 0.00000 0.00715 0.00542 -0.91178 D8 -3.11098 0.00143 0.00000 -0.03507 -0.03380 3.13840 D9 1.29693 -0.00455 0.00000 -0.04799 -0.04530 1.25163 D10 -2.92981 0.00123 0.00000 0.00903 0.00524 -2.92457 D11 1.15959 0.00128 0.00000 -0.03318 -0.03398 1.12561 D12 -0.71568 -0.00469 0.00000 -0.04610 -0.04548 -0.76116 D13 1.44587 -0.00659 0.00000 -0.09148 -0.09057 1.35530 D14 -0.74791 -0.00655 0.00000 -0.13370 -0.12979 -0.87770 D15 -2.62319 -0.01252 0.00000 -0.14661 -0.14129 -2.76447 D16 -1.16802 -0.00898 0.00000 0.03385 0.03441 -1.13361 D17 0.88486 -0.01030 0.00000 0.02124 0.02273 0.90759 D18 3.00251 -0.00945 0.00000 0.04145 0.04261 3.04512 D19 1.20097 0.00984 0.00000 0.08098 0.08187 1.28283 D20 -3.02934 0.00852 0.00000 0.06837 0.07019 -2.95915 D21 -0.91169 0.00937 0.00000 0.08858 0.09006 -0.82162 D22 2.87478 0.00636 0.00000 0.15020 0.14544 3.02022 D23 -1.35553 0.00504 0.00000 0.13759 0.13376 -1.22177 D24 0.76212 0.00589 0.00000 0.15780 0.15363 0.91576 D25 3.06582 -0.00978 0.00000 -0.00284 -0.00353 3.06229 D26 -0.00330 -0.00043 0.00000 -0.00360 -0.00436 -0.00766 D27 1.39079 -0.00716 0.00000 -0.01086 -0.01028 1.38052 D28 -1.00694 0.00670 0.00000 0.11039 0.11309 -0.89385 D29 2.20712 0.01605 0.00000 0.10963 0.11226 2.31938 D30 -2.68197 0.00933 0.00000 0.10237 0.10634 -2.57562 D31 3.09743 0.00470 0.00000 0.05466 0.05575 -3.13000 D32 -1.03085 0.00853 0.00000 0.06686 0.06728 -0.96357 D33 1.01349 0.00714 0.00000 0.06374 0.06455 1.07803 D34 0.86311 -0.01159 0.00000 -0.05754 -0.05911 0.80399 D35 3.01801 -0.00776 0.00000 -0.04534 -0.04758 2.97043 D36 -1.22084 -0.00915 0.00000 -0.04847 -0.05031 -1.27115 D37 -1.43711 0.00087 0.00000 0.06176 0.06363 -1.37348 D38 1.67853 -0.00669 0.00000 0.01457 0.01606 1.69459 D39 0.13345 0.00819 0.00000 -0.06850 -0.06852 0.06494 D40 -3.08597 -0.00184 0.00000 -0.06656 -0.06650 3.13072 D41 1.82376 -0.01042 0.00000 -0.05161 -0.05284 1.77092 D42 -2.98345 0.01539 0.00000 -0.02346 -0.02312 -3.00657 D43 0.08031 0.00535 0.00000 -0.02153 -0.02110 0.05921 D44 -1.29315 -0.00322 0.00000 -0.00657 -0.00743 -1.30058 D45 0.31258 -0.00438 0.00000 -0.04319 -0.04308 0.26950 D46 2.66847 -0.00299 0.00000 -0.04171 -0.04154 2.62694 D47 -1.59109 -0.00299 0.00000 -0.03538 -0.03480 -1.62589 D48 0.70692 0.00149 0.00000 0.01010 0.00780 0.71472 D49 -1.61306 -0.00011 0.00000 -0.00261 -0.00425 -1.61731 D50 2.61484 -0.00012 0.00000 0.00090 -0.00161 2.61323 D51 -1.28485 0.00191 0.00000 -0.02090 -0.02129 -1.30614 D52 2.67835 0.00031 0.00000 -0.03362 -0.03333 2.64502 D53 0.62307 0.00029 0.00000 -0.03011 -0.03070 0.59237 D54 2.79467 0.00405 0.00000 0.00238 0.00172 2.79639 D55 0.47469 0.00245 0.00000 -0.01034 -0.01033 0.46436 D56 -1.58059 0.00243 0.00000 -0.00683 -0.00769 -1.58829 D57 2.36761 -0.01319 0.00000 -0.03192 -0.03048 2.33714 D58 -1.77588 -0.00287 0.00000 0.03199 0.03466 -1.74122 D59 -0.01817 0.00047 0.00000 0.01179 0.01040 -0.00777 D60 2.12152 0.01079 0.00000 0.07571 0.07553 2.19705 D61 -2.18667 -0.01210 0.00000 -0.03155 -0.03233 -2.21900 D62 -0.04697 -0.00178 0.00000 0.03237 0.03280 -0.01418 D63 0.25129 0.00268 0.00000 0.04086 0.03914 0.29043 D64 -1.42200 0.00755 0.00000 0.04715 0.04582 -1.37618 D65 1.76096 0.01038 0.00000 0.04175 0.03950 1.80046 D66 2.65854 -0.01578 0.00000 -0.06633 -0.06732 2.59122 D67 0.98525 -0.01091 0.00000 -0.06003 -0.06065 0.92461 D68 -2.11497 -0.00808 0.00000 -0.06543 -0.06697 -2.18194 D69 -1.44406 -0.00575 0.00000 -0.02508 -0.02448 -1.46854 D70 -3.11734 -0.00087 0.00000 -0.01879 -0.01781 -3.13515 D71 0.06561 0.00196 0.00000 -0.02419 -0.02413 0.04148 D72 1.60520 0.00011 0.00000 -0.03087 -0.03145 1.57375 D73 -3.10563 -0.00129 0.00000 -0.03507 -0.03548 -3.14111 D74 0.01493 0.00098 0.00000 -0.03183 -0.03231 -0.01738 D75 -2.50580 0.01038 0.00000 0.03663 0.03681 -2.46899 D76 -0.93344 0.00898 0.00000 0.03244 0.03278 -0.90066 D77 2.18712 0.01124 0.00000 0.03568 0.03595 2.22307 D78 1.62673 0.00030 0.00000 0.00818 0.00757 1.63430 D79 -0.05652 -0.00105 0.00000 0.00444 0.00409 -0.05242 D80 3.11768 0.00112 0.00000 0.00020 -0.00088 3.11680 D81 -1.30981 0.00423 0.00000 0.01925 0.01968 -1.29013 D82 0.02594 0.00017 0.00000 0.01767 0.01769 0.04363 D83 -3.13250 0.00202 0.00000 0.02049 0.02041 -3.11210 D84 0.06257 0.00741 0.00000 -0.02894 -0.03229 0.03028 D85 -2.08830 0.00119 0.00000 -0.04444 -0.04599 -2.13428 D86 2.12039 0.00108 0.00000 -0.03958 -0.04141 2.07898 D87 -2.04103 0.00714 0.00000 -0.02066 -0.02199 -2.06302 D88 2.09129 0.00092 0.00000 -0.03616 -0.03569 2.05561 D89 0.01679 0.00081 0.00000 -0.03129 -0.03111 -0.01432 D90 2.16755 0.00695 0.00000 -0.01016 -0.01247 2.15508 D91 0.01668 0.00072 0.00000 -0.02566 -0.02616 -0.00948 D92 -2.05782 0.00062 0.00000 -0.02080 -0.02158 -2.07941 Item Value Threshold Converged? Maximum Force 0.032794 0.000450 NO RMS Force 0.007908 0.000300 NO Maximum Displacement 0.330813 0.001800 NO RMS Displacement 0.064217 0.001200 NO Predicted change in Energy=-3.728080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709224 -1.105896 1.165047 2 1 0 0.590563 -2.205691 1.168777 3 6 0 0.885299 1.481517 0.907496 4 1 0 0.940785 2.579480 0.757893 5 6 0 -0.409728 -0.374261 1.588787 6 1 0 -1.325864 -0.882384 1.908223 7 6 0 -0.301016 1.013193 1.492561 8 1 0 -1.088730 1.725695 1.772833 9 6 0 -0.377018 -0.837748 -0.866203 10 1 0 -0.120148 -1.385089 -1.790215 11 6 0 -0.283358 0.578685 -0.969362 12 1 0 0.039362 0.976326 -1.946782 13 6 0 -1.752819 -1.147106 -0.350289 14 8 0 -2.358865 -2.170769 -0.073817 15 6 0 -1.617405 1.117902 -0.531842 16 8 0 -2.095590 2.237326 -0.421596 17 8 0 -2.473105 0.052810 -0.205295 18 6 0 2.023791 -0.597410 1.673642 19 1 0 2.108265 -0.858428 2.761577 20 1 0 2.857240 -1.120371 1.134944 21 6 0 2.139737 0.915937 1.501365 22 1 0 3.033908 1.186324 0.884403 23 1 0 2.266110 1.395447 2.509916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106184 0.000000 3 C 2.606155 3.708186 0.000000 4 H 3.715022 4.815532 1.109496 0.000000 5 C 1.402462 2.128644 2.363296 3.352441 0.000000 6 H 2.178038 2.443484 3.388027 4.294817 1.095231 7 C 2.370314 3.355736 1.403201 2.129568 1.395030 8 H 3.408805 4.317488 2.169153 2.424455 2.214663 9 C 2.319009 2.636025 3.180950 4.006462 2.498573 10 H 3.082106 3.151845 4.062758 4.830759 3.538825 11 C 2.894604 3.617752 2.388192 2.912922 2.732801 12 H 3.803662 4.487289 3.019558 3.270769 3.811301 13 C 2.891297 2.986571 3.930821 4.729800 2.482176 14 O 3.475904 3.200685 4.982648 5.843313 3.129030 15 C 3.638394 4.337453 2.909887 3.216204 2.860438 16 O 4.643442 5.430019 3.350140 3.275338 3.701913 17 O 3.653444 4.046599 3.815546 4.355047 2.767426 18 C 1.498437 2.212600 2.491000 3.479099 2.445202 19 H 2.137163 2.579835 3.226237 4.146923 2.819600 20 H 2.148275 2.513342 3.272629 4.183761 3.381676 21 C 2.499458 3.500731 1.498725 2.181196 2.858676 22 H 3.276765 4.190056 2.168914 2.517548 3.845804 23 H 3.238717 4.192172 2.117025 2.495597 3.337732 6 7 8 9 10 6 H 0.000000 7 C 2.194607 0.000000 8 H 2.622334 1.098502 0.000000 9 C 2.932532 2.999254 3.747304 0.000000 10 H 3.922360 4.069531 4.828088 1.104247 0.000000 11 C 3.391465 2.500034 3.079592 1.423269 2.134677 12 H 4.492183 3.456341 3.958495 2.152182 2.371969 13 C 2.313708 3.189157 3.633407 1.501566 2.189895 14 O 2.579828 4.101939 4.495086 2.516454 2.928339 15 C 3.168605 2.417034 2.441401 2.339855 3.176514 16 O 3.969020 2.895340 2.468006 3.550668 4.347111 17 O 2.580254 2.919422 2.937350 2.371387 3.180556 18 C 3.369930 2.834001 3.885157 3.503207 4.149122 19 H 3.538647 3.304240 4.228012 4.397482 5.095292 20 H 4.260628 3.828127 4.906900 3.813776 4.182280 21 C 3.925542 2.442706 3.339522 3.874900 4.608286 22 H 4.933089 3.394340 4.251631 4.335424 4.869683 23 H 4.295675 2.787699 3.450697 4.834405 5.649490 11 12 13 14 15 11 C 0.000000 12 H 1.103457 0.000000 13 C 2.349664 3.204632 0.000000 14 O 3.559387 4.377637 1.221317 0.000000 15 C 1.503948 2.183341 2.276303 3.402192 0.000000 16 O 2.517007 2.911071 3.402492 4.429624 1.222262 17 O 2.378095 3.193455 1.406994 2.230391 1.404733 18 C 3.700217 4.418379 4.319867 4.973605 4.589637 19 H 4.658868 5.460341 4.967395 5.451325 5.350991 20 H 4.144665 4.672644 4.843478 5.456390 5.273565 21 C 3.477013 4.037938 4.778783 5.678590 4.276780 22 H 3.848366 4.126379 5.466453 6.424193 4.862627 23 H 4.390018 4.999623 5.549517 6.386233 4.940751 16 17 18 19 20 16 O 0.000000 17 O 2.227423 0.000000 18 C 5.421721 4.916835 0.000000 19 H 6.114628 5.533682 1.121993 0.000000 20 H 6.182836 5.620069 1.121749 1.809837 0.000000 21 C 4.835478 4.993595 1.527528 2.176578 2.189891 22 H 5.396479 5.727083 2.196575 2.926022 2.326977 23 H 5.322307 5.624518 2.174753 2.273368 2.927340 21 22 23 21 C 0.000000 22 H 1.119506 0.000000 23 H 1.123866 1.809845 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 -1.216215 -1.353284 -0.060330 2 1 0 -0.987938 -2.435432 -0.038181 3 6 0 -1.548568 1.228848 0.058737 4 1 0 -1.654202 2.330611 0.135823 5 6 0 -0.506524 -0.603599 -1.009651 6 1 0 0.213275 -1.083474 -1.681321 7 6 0 -0.716504 0.775128 -0.976047 8 1 0 -0.231153 1.500641 -1.642959 9 6 0 0.640239 -0.775387 1.203558 10 1 0 0.898663 -1.225842 2.178068 11 6 0 0.443403 0.633874 1.234119 12 1 0 0.560489 1.121574 2.217001 13 6 0 1.652932 -1.050785 0.129636 14 8 0 2.177645 -2.057100 -0.321609 15 6 0 1.358424 1.205671 0.186434 16 8 0 1.602174 2.333716 -0.216091 17 8 0 2.085139 0.169092 -0.422388 18 6 0 -2.666156 -0.997361 0.067361 19 1 0 -3.208482 -1.389953 -0.832984 20 1 0 -3.095250 -1.507654 0.969469 21 6 0 -2.862080 0.514584 0.162123 22 1 0 -3.399340 0.795485 1.103259 23 1 0 -3.489441 0.862244 -0.703109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570560 0.8149456 0.6134050 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 467.9371438481 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000202 0.003041 0.005408 Ang= -0.71 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) = 0.498249901069E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0011 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 -0.022769209 -0.021375896 0.048596752 2 1 0.004695112 0.000413521 -0.010995708 3 6 -0.012632035 0.028290473 0.044595442 4 1 0.000659069 -0.004508649 -0.016296421 5 6 0.016394092 -0.013738447 0.014331066 6 1 -0.005108087 0.000702813 0.000477191 7 6 0.017068837 0.012490077 0.002330506 8 1 -0.005761564 -0.003275136 -0.002598598 9 6 -0.014858217 0.032269871 -0.020245576 10 1 0.019616444 -0.014040658 0.017986570 11 6 -0.025647232 -0.019402551 -0.025001279 12 1 0.019620884 0.011575184 0.014586068 13 6 0.006546827 -0.005235980 -0.000745985 14 8 -0.000383544 -0.000694316 -0.001818157 15 6 0.005428223 0.006386610 -0.000994047 16 8 -0.002003330 0.001043671 -0.004161235 17 8 -0.002338218 -0.000826574 -0.001443197 18 6 0.004336120 0.004414896 -0.032740526 19 1 -0.002532025 -0.002367011 -0.000237533 20 1 0.001421831 0.001265102 0.000918941 21 6 -0.001722200 -0.014102989 -0.025667930 22 1 0.000146065 -0.001257469 -0.000263343 23 1 -0.000177844 0.001973460 -0.000613003 ------------------------------------------------------------------- Cartesian Forces: Max 0.048596752 RMS 0.014767220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026417683 RMS 0.006206118 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 --- -0.22669 -0.00078 0.00303 0.00616 0.00825 Eigenvalues --- 0.00971 0.01191 0.01332 0.01648 0.01858 Eigenvalues --- 0.01975 0.02079 0.02161 0.02713 0.02953 Eigenvalues --- 0.03285 0.03432 0.03631 0.03762 0.04106 Eigenvalues --- 0.04185 0.04440 0.04760 0.05141 0.05421 Eigenvalues --- 0.05683 0.06164 0.06487 0.07096 0.07440 Eigenvalues --- 0.07686 0.07939 0.08315 0.09437 0.10145 Eigenvalues --- 0.11415 0.11791 0.14749 0.16225 0.17531 Eigenvalues --- 0.22562 0.25922 0.26699 0.26852 0.30125 Eigenvalues --- 0.31634 0.32020 0.32175 0.32277 0.32348 Eigenvalues --- 0.32630 0.33241 0.34081 0.35115 0.36456 Eigenvalues --- 0.36755 0.38441 0.39226 0.42193 0.50680 Eigenvalues --- 0.67733 1.18339 1.19156 Eigenvectors required to have negative eigenvalues: R3 A16 R12 D42 R14 1 0.51953 0.32755 0.23866 -0.20765 -0.20424 A6 D39 D28 D41 A13 1 0.17740 -0.17243 0.15190 0.14766 0.13548 RFO step: Lambda0=1.101422747D-03 Lambda=-6.32022380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.07357584 RMS(Int)= 0.00469984 Iteration 2 RMS(Cart)= 0.00558265 RMS(Int)= 0.00186433 Iteration 3 RMS(Cart)= 0.00002247 RMS(Int)= 0.00186424 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00186424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09039 -0.00095 0.00000 -0.00303 -0.00303 2.08736 R2 2.65027 -0.00347 0.00000 -0.01862 -0.02166 2.62861 R3 4.38229 -0.00675 0.00000 -0.03297 -0.03526 4.34703 R4 2.83164 -0.00711 0.00000 -0.01688 -0.01876 2.81288 R5 2.09664 -0.00223 0.00000 -0.00759 -0.00759 2.08905 R6 2.65166 -0.01001 0.00000 -0.02297 -0.02267 2.62899 R7 2.83218 -0.00531 0.00000 -0.01353 -0.01027 2.82191 R8 2.06969 -0.00002 0.00000 0.00338 0.00304 2.07272 R9 2.63622 0.01706 0.00000 0.02758 0.02503 2.66126 R10 4.37227 0.01710 0.00000 0.10810 0.10841 4.48068 R11 2.07587 0.00134 0.00000 0.00182 0.00182 2.07769 R12 4.56753 0.00671 0.00000 0.09281 0.09488 4.66241 R13 2.08672 -0.00353 0.00000 -0.01043 -0.01043 2.07630 R14 2.68959 -0.00200 0.00000 -0.01421 -0.01477 2.67482 R15 2.83755 -0.00119 0.00000 -0.00825 -0.00751 2.83004 R16 2.08523 -0.00301 0.00000 -0.01134 -0.01134 2.07389 R17 2.84205 0.00153 0.00000 -0.01417 -0.01470 2.82735 R18 2.30796 0.00036 0.00000 -0.00050 -0.00050 2.30745 R19 2.65883 0.00233 0.00000 0.00003 0.00155 2.66039 R20 2.30974 0.00136 0.00000 -0.00062 -0.00062 2.30912 R21 2.65456 0.00248 0.00000 0.00693 0.00756 2.66213 R22 2.12026 0.00013 0.00000 0.00289 0.00289 2.12315 R23 2.11980 0.00003 0.00000 0.00219 0.00219 2.12199 R24 2.88661 0.00204 0.00000 -0.00576 -0.00406 2.88255 R25 2.11556 -0.00004 0.00000 0.00012 0.00012 2.11568 R26 2.12380 0.00027 0.00000 0.00390 0.00390 2.12770 A1 2.01757 0.00202 0.00000 0.01354 0.01172 2.02929 A2 1.63852 0.00561 0.00000 0.02029 0.01723 1.65575 A3 2.01567 0.00587 0.00000 0.00663 0.00140 2.01707 A4 1.40058 0.00447 0.00000 0.04369 0.04642 1.44701 A5 2.00464 0.00497 0.00000 0.05053 0.05256 2.05720 A6 2.30365 -0.02642 0.00000 -0.14481 -0.14649 2.15716 A7 2.01394 0.00394 0.00000 0.04222 0.03838 2.05232 A8 1.96603 0.00385 0.00000 0.02911 0.02486 1.99089 A9 2.00035 0.00536 0.00000 0.03756 0.03577 2.03612 A10 2.11003 0.00089 0.00000 -0.00097 0.00070 2.11072 A11 2.02176 0.00151 0.00000 0.01956 0.01532 2.03708 A12 2.14924 -0.00278 0.00000 -0.02151 -0.01995 2.12930 A13 1.49346 -0.00591 0.00000 -0.01944 -0.01973 1.47373 A14 2.01151 0.00012 0.00000 0.01469 0.01315 2.02466 A15 2.08995 0.00080 0.00000 0.00440 0.00582 2.09577 A16 1.66772 -0.01580 0.00000 -0.00973 -0.00949 1.65823 A17 2.17926 -0.00144 0.00000 -0.02025 -0.02024 2.15902 A18 1.62925 0.00403 0.00000 0.00453 0.00353 1.63277 A19 1.36439 0.00382 0.00000 -0.01284 -0.01160 1.35279 A20 2.17326 -0.01497 0.00000 -0.12140 -0.11813 2.05513 A21 1.71908 0.00546 0.00000 0.04194 0.04007 1.75915 A22 1.67539 -0.00139 0.00000 -0.02211 -0.02353 1.65186 A23 2.00130 0.00386 0.00000 0.04591 0.04505 2.04636 A24 1.98070 0.00538 0.00000 0.04940 0.04544 2.02615 A25 1.86527 0.00216 0.00000 0.00400 0.00386 1.86913 A26 2.02871 0.00560 0.00000 0.05147 0.04816 2.07686 A27 1.85184 0.00006 0.00000 0.00625 0.00690 1.85874 A28 1.96916 0.00445 0.00000 0.04670 0.04356 2.01271 A29 1.71402 0.00005 0.00000 0.00744 0.00762 1.72165 A30 1.53729 -0.00266 0.00000 -0.01131 -0.01189 1.52539 A31 1.46691 0.00540 0.00000 0.00392 0.00364 1.47054 A32 2.35339 0.00088 0.00000 0.00176 0.00184 2.35523 A33 1.90579 -0.00129 0.00000 -0.00548 -0.00574 1.90005 A34 2.02355 0.00036 0.00000 0.00378 0.00398 2.02753 A35 1.31297 -0.00204 0.00000 0.00492 0.00514 1.31811 A36 1.74894 0.00114 0.00000 -0.00371 -0.00382 1.74512 A37 1.67520 -0.00033 0.00000 0.00026 0.00018 1.67538 A38 2.34849 0.00088 0.00000 0.00927 0.00854 2.35704 A39 1.91359 -0.00121 0.00000 -0.00634 -0.00634 1.90725 A40 2.02098 0.00035 0.00000 -0.00294 -0.00221 2.01877 A41 1.88685 0.00018 0.00000 0.00091 0.00038 1.88723 A42 1.89254 -0.00155 0.00000 -0.01125 -0.01071 1.88183 A43 1.90776 -0.00085 0.00000 -0.00203 0.00187 1.90963 A44 1.94390 0.00258 0.00000 0.02504 0.01761 1.96150 A45 1.87681 0.00037 0.00000 -0.00447 -0.00565 1.87116 A46 1.91147 -0.00037 0.00000 -0.00327 0.00007 1.91154 A47 1.92977 -0.00029 0.00000 -0.00519 -0.00426 1.92551 A48 1.93374 0.00418 0.00000 0.01607 0.01408 1.94782 A49 1.93800 0.00153 0.00000 0.00606 0.00502 1.94302 A50 1.86366 -0.00477 0.00000 -0.01425 -0.01199 1.85168 A51 1.94128 -0.00116 0.00000 -0.00098 0.00010 1.94138 A52 1.90713 -0.00062 0.00000 -0.00604 -0.00613 1.90100 A53 1.87727 0.00054 0.00000 -0.00222 -0.00250 1.87477 D1 0.01127 -0.00298 0.00000 -0.03480 -0.03490 -0.02363 D2 -3.06194 0.00322 0.00000 0.01207 0.01273 -3.04920 D3 1.57586 0.00511 0.00000 0.00659 0.00525 1.58111 D4 -1.49735 0.01131 0.00000 0.05346 0.05288 -1.44446 D5 -2.40436 -0.02140 0.00000 -0.12541 -0.12652 -2.53089 D6 0.80562 -0.01520 0.00000 -0.07854 -0.07889 0.72673 D7 -0.91178 0.00118 0.00000 -0.00380 -0.00677 -0.91855 D8 3.13840 0.00119 0.00000 -0.02209 -0.02218 3.11622 D9 1.25163 -0.00163 0.00000 -0.02863 -0.02739 1.22424 D10 -2.92457 0.00005 0.00000 -0.01406 -0.01707 -2.94164 D11 1.12561 0.00006 0.00000 -0.03234 -0.03248 1.09313 D12 -0.76116 -0.00276 0.00000 -0.03888 -0.03769 -0.79885 D13 1.35530 -0.00482 0.00000 -0.09008 -0.08848 1.26682 D14 -0.87770 -0.00482 0.00000 -0.10837 -0.10389 -0.98159 D15 -2.76447 -0.00764 0.00000 -0.11490 -0.10910 -2.87357 D16 -1.13361 -0.00759 0.00000 0.06348 0.06321 -1.07040 D17 0.90759 -0.00848 0.00000 0.05069 0.05153 0.95913 D18 3.04512 -0.00772 0.00000 0.05938 0.05931 3.10444 D19 1.28283 0.00918 0.00000 0.15689 0.15838 1.44121 D20 -2.95915 0.00828 0.00000 0.14411 0.14670 -2.81246 D21 -0.82162 0.00905 0.00000 0.15280 0.15448 -0.66715 D22 3.02022 0.00431 0.00000 0.18174 0.17643 -3.08654 D23 -1.22177 0.00341 0.00000 0.16896 0.16475 -1.05702 D24 0.91576 0.00418 0.00000 0.17765 0.17253 1.08829 D25 3.06229 -0.00798 0.00000 -0.02600 -0.02702 3.03527 D26 -0.00766 -0.00032 0.00000 -0.00825 -0.00934 -0.01700 D27 1.38052 -0.00482 0.00000 -0.02855 -0.02822 1.35230 D28 -0.89385 0.00803 0.00000 0.10520 0.10708 -0.78677 D29 2.31938 0.01568 0.00000 0.12295 0.12476 2.44414 D30 -2.57562 0.01118 0.00000 0.10265 0.10588 -2.46974 D31 -3.13000 0.00493 0.00000 0.11506 0.11547 -3.01453 D32 -0.96357 0.00756 0.00000 0.12976 0.12969 -0.83388 D33 1.07803 0.00622 0.00000 0.12199 0.12236 1.20040 D34 0.80399 -0.01065 0.00000 -0.01845 -0.01998 0.78401 D35 2.97043 -0.00803 0.00000 -0.00376 -0.00577 2.96466 D36 -1.27115 -0.00936 0.00000 -0.01152 -0.01310 -1.28425 D37 -1.37348 0.00233 0.00000 0.05311 0.05458 -1.31891 D38 1.69459 -0.00415 0.00000 0.00444 0.00586 1.70045 D39 0.06494 0.00637 0.00000 -0.04775 -0.04844 0.01650 D40 3.13072 -0.00162 0.00000 -0.06527 -0.06555 3.06517 D41 1.77092 -0.00924 0.00000 -0.05457 -0.05566 1.71526 D42 -3.00657 0.01256 0.00000 -0.00065 -0.00117 -3.00774 D43 0.05921 0.00457 0.00000 -0.01818 -0.01828 0.04093 D44 -1.30058 -0.00305 0.00000 -0.00747 -0.00840 -1.30898 D45 0.26950 -0.00269 0.00000 -0.03857 -0.03856 0.23095 D46 2.62694 -0.00225 0.00000 -0.03799 -0.03801 2.58893 D47 -1.62589 -0.00201 0.00000 -0.03303 -0.03274 -1.65863 D48 0.71472 -0.00064 0.00000 0.00478 0.00244 0.71716 D49 -1.61731 -0.00133 0.00000 -0.00551 -0.00709 -1.62440 D50 2.61323 -0.00185 0.00000 -0.00174 -0.00404 2.60919 D51 -1.30614 0.00046 0.00000 -0.00960 -0.01025 -1.31639 D52 2.64502 -0.00023 0.00000 -0.01988 -0.01979 2.62523 D53 0.59237 -0.00076 0.00000 -0.01612 -0.01673 0.57564 D54 2.79639 0.00309 0.00000 0.01115 0.01043 2.80682 D55 0.46436 0.00240 0.00000 0.00087 0.00089 0.46525 D56 -1.58829 0.00187 0.00000 0.00463 0.00395 -1.58433 D57 2.33714 -0.01207 0.00000 -0.08272 -0.08194 2.25519 D58 -1.74122 -0.00207 0.00000 0.02153 0.02377 -1.71745 D59 -0.00777 0.00028 0.00000 0.00966 0.00892 0.00114 D60 2.19705 0.01028 0.00000 0.11391 0.11463 2.31168 D61 -2.21900 -0.01131 0.00000 -0.09158 -0.09282 -2.31183 D62 -0.01418 -0.00131 0.00000 0.01267 0.01289 -0.00129 D63 0.29043 0.00199 0.00000 0.03038 0.02835 0.31879 D64 -1.37618 0.00554 0.00000 0.03861 0.03721 -1.33897 D65 1.80046 0.00760 0.00000 0.03642 0.03406 1.83451 D66 2.59122 -0.01424 0.00000 -0.10558 -0.10733 2.48389 D67 0.92461 -0.01070 0.00000 -0.09736 -0.09848 0.82613 D68 -2.18194 -0.00863 0.00000 -0.09954 -0.10163 -2.28357 D69 -1.46854 -0.00368 0.00000 -0.00737 -0.00684 -1.47538 D70 -3.13515 -0.00013 0.00000 0.00085 0.00202 -3.13314 D71 0.04148 0.00193 0.00000 -0.00134 -0.00114 0.04034 D72 1.57375 -0.00050 0.00000 -0.01679 -0.01727 1.55648 D73 -3.14111 -0.00112 0.00000 -0.01971 -0.01989 3.12218 D74 -0.01738 0.00028 0.00000 -0.02043 -0.02085 -0.03823 D75 -2.46899 0.00991 0.00000 0.08725 0.08766 -2.38134 D76 -0.90066 0.00929 0.00000 0.08433 0.08503 -0.81563 D77 2.22307 0.01068 0.00000 0.08361 0.08407 2.30714 D78 1.63430 0.00023 0.00000 -0.00194 -0.00229 1.63200 D79 -0.05242 -0.00173 0.00000 -0.01152 -0.01194 -0.06436 D80 3.11680 -0.00012 0.00000 -0.01324 -0.01442 3.10238 D81 -1.29013 0.00323 0.00000 0.01456 0.01487 -1.27527 D82 0.04363 0.00092 0.00000 0.01974 0.02023 0.06386 D83 -3.11210 0.00204 0.00000 0.01931 0.01961 -3.09248 D84 0.03028 0.00413 0.00000 -0.09410 -0.09726 -0.06698 D85 -2.13428 -0.00004 0.00000 -0.11287 -0.11427 -2.24855 D86 2.07898 0.00040 0.00000 -0.10570 -0.10740 1.97158 D87 -2.06302 0.00467 0.00000 -0.09380 -0.09514 -2.15816 D88 2.05561 0.00049 0.00000 -0.11258 -0.11215 1.94346 D89 -0.01432 0.00093 0.00000 -0.10541 -0.10528 -0.11960 D90 2.15508 0.00461 0.00000 -0.08316 -0.08571 2.06937 D91 -0.00948 0.00044 0.00000 -0.10193 -0.10271 -0.11219 D92 -2.07941 0.00088 0.00000 -0.09476 -0.09585 -2.17525 Item Value Threshold Converged? Maximum Force 0.026418 0.000450 NO RMS Force 0.006206 0.000300 NO Maximum Displacement 0.443709 0.001800 NO RMS Displacement 0.074852 0.001200 NO Predicted change in Energy=-3.674598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641074 -1.105506 1.237161 2 1 0 0.511405 -2.202322 1.253901 3 6 0 0.849943 1.517337 0.979999 4 1 0 0.924674 2.600897 0.774095 5 6 0 -0.446453 -0.350413 1.663781 6 1 0 -1.381124 -0.833227 1.974164 7 6 0 -0.334589 1.047809 1.538453 8 1 0 -1.148423 1.748504 1.774093 9 6 0 -0.336703 -0.824837 -0.826040 10 1 0 0.044223 -1.431106 -1.659430 11 6 0 -0.266744 0.582209 -0.963276 12 1 0 0.157316 1.006659 -1.882202 13 6 0 -1.718597 -1.152605 -0.350939 14 8 0 -2.311749 -2.181448 -0.067007 15 6 0 -1.609426 1.114466 -0.572855 16 8 0 -2.106435 2.227316 -0.485290 17 8 0 -2.464042 0.038389 -0.262651 18 6 0 2.004834 -0.614556 1.575963 19 1 0 2.237705 -0.942813 2.624923 20 1 0 2.756288 -1.103950 0.900143 21 6 0 2.116049 0.903763 1.480418 22 1 0 2.991692 1.207446 0.852361 23 1 0 2.279719 1.323477 2.512297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104581 0.000000 3 C 2.643684 3.745062 0.000000 4 H 3.745969 4.844783 1.105480 0.000000 5 C 1.391002 2.124868 2.374171 3.373687 0.000000 6 H 2.169468 2.444354 3.389863 4.306980 1.096839 7 C 2.383162 3.370465 1.391202 2.140577 1.408277 8 H 3.411154 4.316789 2.162751 2.454446 2.215938 9 C 2.300352 2.634939 3.186798 3.985870 2.536993 10 H 2.975313 3.049678 4.038451 4.791063 3.528795 11 C 2.917951 3.643488 2.428533 2.917711 2.793476 12 H 3.798116 4.500898 2.988765 3.191605 3.844500 13 C 2.844701 2.941144 3.936671 4.726665 2.514152 14 O 3.402597 3.116959 4.977301 5.835470 3.134908 15 C 3.642689 4.340052 2.936351 3.231937 2.915633 16 O 4.650090 5.431350 3.375102 3.303518 3.744159 17 O 3.633136 4.021692 3.835878 4.373178 2.816553 18 C 1.488510 2.203419 2.496780 3.485524 2.467041 19 H 2.121694 2.538932 3.268638 4.208028 2.911947 20 H 2.141895 2.524096 3.242171 4.134803 3.377649 21 C 2.504374 3.503420 1.493290 2.190555 2.858845 22 H 3.320125 4.235514 2.167813 2.494072 3.860852 23 H 3.195480 4.140260 2.104703 2.547410 3.309668 6 7 8 9 10 6 H 0.000000 7 C 2.196218 0.000000 8 H 2.599906 1.099466 0.000000 9 C 2.988649 3.016229 3.747222 0.000000 10 H 3.948681 4.063862 4.829225 1.098729 0.000000 11 C 3.445846 2.545591 3.103352 1.415454 2.152852 12 H 4.541314 3.456088 3.952693 2.171155 2.450534 13 C 2.371074 3.213581 3.641057 1.497592 2.212973 14 O 2.617278 4.112757 4.493051 2.513429 2.940991 15 C 3.214488 2.467240 2.474408 2.333415 3.224149 16 O 3.992732 2.937041 2.500372 3.544531 4.403178 17 O 2.633585 2.966054 2.967099 2.363924 3.225182 18 C 3.416298 2.870151 3.945420 3.361046 3.870209 19 H 3.678507 3.429240 4.408283 4.307045 4.837921 20 H 4.283104 3.819820 4.913965 3.553055 3.743493 21 C 3.935878 2.455553 3.384762 3.784679 4.427496 22 H 4.954221 3.400052 4.275850 4.245636 4.686004 23 H 4.282841 2.803385 3.532386 4.754515 5.476174 11 12 13 14 15 11 C 0.000000 12 H 1.097456 0.000000 13 C 2.343590 3.244416 0.000000 14 O 3.552906 4.422131 1.221051 0.000000 15 C 1.496169 2.201679 2.280521 3.407666 0.000000 16 O 2.513823 2.926761 3.404751 4.433318 1.221932 17 O 2.369543 3.229862 1.407817 2.233639 1.408736 18 C 3.611101 4.242707 4.226865 4.877232 4.546407 19 H 4.633911 5.333163 4.955006 5.429386 5.409122 20 H 3.931182 4.353248 4.646737 5.270804 5.113761 21 C 3.428227 3.892869 4.720913 5.614129 4.259048 22 H 3.782178 3.943582 5.404128 6.360529 4.817694 23 H 4.371906 4.890458 5.505963 6.326048 4.968631 16 17 18 19 20 16 O 0.000000 17 O 2.229092 0.000000 18 C 5.406249 4.876237 0.000000 19 H 6.212462 5.604218 1.123521 0.000000 20 H 6.054984 5.468900 1.122908 1.808248 0.000000 21 C 4.842021 4.976383 1.525382 2.175899 2.185758 22 H 5.368458 5.689902 2.194808 2.886882 2.323845 23 H 5.388951 5.644028 2.169851 2.269475 2.952721 21 22 23 21 C 0.000000 22 H 1.119567 0.000000 23 H 1.125932 1.809905 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 -1.201000 -1.351126 -0.145911 2 1 0 -0.976247 -2.432570 -0.137857 3 6 0 -1.549164 1.266591 -0.021796 4 1 0 -1.636846 2.360473 0.111690 5 6 0 -0.521475 -0.588107 -1.089804 6 1 0 0.210548 -1.047554 -1.765160 7 6 0 -0.712962 0.805965 -1.033740 8 1 0 -0.180506 1.521260 -1.676912 9 6 0 0.581574 -0.771371 1.187481 10 1 0 0.695922 -1.296782 2.145643 11 6 0 0.431534 0.635350 1.233649 12 1 0 0.436200 1.139135 2.208630 13 6 0 1.614750 -1.069885 0.145262 14 8 0 2.117094 -2.087819 -0.304654 15 6 0 1.376495 1.196967 0.218683 16 8 0 1.653792 2.319371 -0.176835 17 8 0 2.102077 0.144705 -0.373611 18 6 0 -2.611253 -0.985736 0.159601 19 1 0 -3.264815 -1.448670 -0.628337 20 1 0 -2.908507 -1.435967 1.144413 21 6 0 -2.828857 0.523907 0.180003 22 1 0 -3.343039 0.846766 1.120646 23 1 0 -3.494258 0.808527 -0.682525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3372941 0.8242771 0.6189400 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 467.8875744583 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000322 0.002500 0.005293 Ang= -0.67 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) = 0.145439356609E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.016314941 -0.016231367 0.041265635 2 1 0.003234005 -0.001002344 -0.009368936 3 6 -0.008598676 0.021143721 0.037700840 4 1 -0.000165539 -0.003260646 -0.012096888 5 6 0.012570094 -0.006826099 0.009263958 6 1 -0.004042139 0.001083837 0.000375714 7 6 0.015398152 0.007783301 -0.000543563 8 1 -0.004533376 -0.003528385 -0.002403439 9 6 -0.012724971 0.031596347 -0.024043392 10 1 0.015820192 -0.011195980 0.017544310 11 6 -0.021456033 -0.024905801 -0.022782007 12 1 0.016505170 0.010404949 0.013860518 13 6 0.003961401 -0.002567592 0.000155274 14 8 -0.000272665 -0.000381171 -0.001718431 15 6 0.002591746 0.004758135 0.001219487 16 8 -0.001239668 0.000375437 -0.003856819 17 8 -0.001163585 -0.000705519 0.000104960 18 6 0.003579267 0.003703283 -0.024821962 19 1 -0.001299870 -0.001287550 0.000035338 20 1 0.001079721 0.001017992 0.000683150 21 6 -0.003403444 -0.010272436 -0.019241881 22 1 -0.000235984 -0.001328601 -0.000610546 23 1 0.000711142 0.001626488 -0.000721320 ------------------------------------------------------------------- Cartesian Forces: Max 0.041265635 RMS 0.012561032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019936525 RMS 0.004787941 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 --- -0.22555 -0.00086 0.00318 0.00636 0.00833 Eigenvalues --- 0.01040 0.01201 0.01393 0.01661 0.01861 Eigenvalues --- 0.02049 0.02114 0.02227 0.02691 0.02947 Eigenvalues --- 0.03286 0.03408 0.03625 0.03742 0.04102 Eigenvalues --- 0.04161 0.04367 0.04686 0.05083 0.05373 Eigenvalues --- 0.05549 0.06099 0.06456 0.07080 0.07426 Eigenvalues --- 0.07645 0.07917 0.08265 0.09392 0.10091 Eigenvalues --- 0.11358 0.11738 0.14695 0.16104 0.17533 Eigenvalues --- 0.22537 0.25944 0.26645 0.26862 0.30051 Eigenvalues --- 0.31613 0.32008 0.32170 0.32274 0.32347 Eigenvalues --- 0.32623 0.33213 0.34063 0.35096 0.36438 Eigenvalues --- 0.36749 0.38399 0.39161 0.42166 0.50625 Eigenvalues --- 0.67709 1.18338 1.19152 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.52284 0.32428 0.23546 -0.20941 -0.20605 A6 D39 D28 D41 A13 1 0.18243 -0.16997 0.15252 0.14797 0.13184 RFO step: Lambda0=2.086836259D-04 Lambda=-4.72076415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.08701869 RMS(Int)= 0.00450573 Iteration 2 RMS(Cart)= 0.00602463 RMS(Int)= 0.00128045 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00128040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08736 0.00047 0.00000 -0.00395 -0.00395 2.08341 R2 2.62861 -0.00353 0.00000 -0.04540 -0.04653 2.58208 R3 4.34703 -0.00274 0.00000 0.16242 0.16122 4.50825 R4 2.81288 -0.00200 0.00000 -0.00870 -0.00783 2.80505 R5 2.08905 -0.00095 0.00000 -0.00075 -0.00075 2.08831 R6 2.62899 -0.00948 0.00000 -0.00647 -0.00721 2.62178 R7 2.82191 -0.00377 0.00000 -0.00832 -0.00849 2.81342 R8 2.07272 -0.00001 0.00000 -0.00027 -0.00050 2.07222 R9 2.66126 0.00970 0.00000 0.01761 0.01672 2.67797 R10 4.48068 0.01355 0.00000 0.06545 0.06612 4.54680 R11 2.07769 0.00059 0.00000 0.00011 0.00011 2.07781 R12 4.66241 0.00641 0.00000 0.04189 0.04255 4.70496 R13 2.07630 -0.00164 0.00000 -0.00835 -0.00835 2.06795 R14 2.67482 -0.00771 0.00000 -0.01746 -0.01809 2.65672 R15 2.83004 0.00022 0.00000 -0.00769 -0.00695 2.82309 R16 2.07389 -0.00120 0.00000 -0.00649 -0.00649 2.06740 R17 2.82735 0.00252 0.00000 0.00720 0.00696 2.83431 R18 2.30745 0.00005 0.00000 -0.00033 -0.00033 2.30712 R19 2.66039 0.00018 0.00000 0.00960 0.01042 2.67081 R20 2.30912 0.00057 0.00000 -0.00087 -0.00087 2.30824 R21 2.66213 0.00051 0.00000 -0.00317 -0.00303 2.65910 R22 2.12315 0.00014 0.00000 0.00212 0.00212 2.12527 R23 2.12199 -0.00013 0.00000 -0.00182 -0.00182 2.12017 R24 2.88255 0.00096 0.00000 0.00526 0.00620 2.88875 R25 2.11568 -0.00020 0.00000 0.00051 0.00051 2.11619 R26 2.12770 0.00005 0.00000 0.00081 0.00081 2.12851 A1 2.02929 0.00191 0.00000 0.04530 0.04285 2.07214 A2 1.65575 0.00364 0.00000 -0.00649 -0.00969 1.64605 A3 2.01707 0.00297 0.00000 -0.00840 -0.01714 1.99993 A4 1.44701 0.00381 0.00000 -0.00441 -0.00317 1.44384 A5 2.05720 0.00363 0.00000 0.05959 0.05707 2.11428 A6 2.15716 -0.01994 0.00000 -0.12423 -0.12231 2.03485 A7 2.05232 0.00202 0.00000 -0.00116 -0.00071 2.05161 A8 1.99089 0.00184 0.00000 -0.00293 -0.00213 1.98875 A9 2.03612 0.00435 0.00000 0.04409 0.04057 2.07669 A10 2.11072 0.00037 0.00000 0.01505 0.01605 2.12677 A11 2.03708 0.00076 0.00000 -0.00107 -0.00287 2.03421 A12 2.12930 -0.00163 0.00000 -0.01742 -0.01718 2.11212 A13 1.47373 -0.00379 0.00000 0.01055 0.01087 1.48460 A14 2.02466 0.00083 0.00000 0.00022 -0.00075 2.02391 A15 2.09577 0.00024 0.00000 0.01079 0.01115 2.10692 A16 1.65823 -0.01079 0.00000 -0.10853 -0.10874 1.54949 A17 2.15902 -0.00154 0.00000 -0.01546 -0.01619 2.14283 A18 1.63277 0.00234 0.00000 0.03822 0.03833 1.67110 A19 1.35279 0.00273 0.00000 0.01727 0.01907 1.37186 A20 2.05513 -0.01153 0.00000 -0.06872 -0.06709 1.98804 A21 1.75915 0.00385 0.00000 -0.01518 -0.01587 1.74327 A22 1.65186 -0.00183 0.00000 -0.01411 -0.01443 1.63744 A23 2.04636 0.00339 0.00000 0.04647 0.04438 2.09073 A24 2.02615 0.00369 0.00000 0.03256 0.03078 2.05692 A25 1.86913 0.00165 0.00000 0.00295 0.00226 1.87139 A26 2.07686 0.00386 0.00000 0.03824 0.03619 2.11306 A27 1.85874 0.00061 0.00000 0.00460 0.00521 1.86395 A28 2.01271 0.00334 0.00000 0.02806 0.02591 2.03862 A29 1.72165 -0.00001 0.00000 0.00923 0.00971 1.73135 A30 1.52539 -0.00203 0.00000 -0.02366 -0.02395 1.50144 A31 1.47054 0.00368 0.00000 0.01767 0.01741 1.48796 A32 2.35523 0.00057 0.00000 0.00620 0.00583 2.36106 A33 1.90005 -0.00049 0.00000 -0.00136 -0.00111 1.89894 A34 2.02753 -0.00011 0.00000 -0.00481 -0.00468 2.02285 A35 1.31811 -0.00137 0.00000 -0.00227 -0.00203 1.31608 A36 1.74512 0.00037 0.00000 0.00568 0.00558 1.75070 A37 1.67538 0.00033 0.00000 -0.01210 -0.01232 1.66306 A38 2.35704 0.00093 0.00000 -0.00350 -0.00417 2.35287 A39 1.90725 -0.00096 0.00000 -0.00504 -0.00490 1.90235 A40 2.01877 0.00004 0.00000 0.00862 0.00913 2.02790 A41 1.88723 -0.00088 0.00000 -0.00151 -0.00215 1.88508 A42 1.88183 -0.00033 0.00000 -0.00420 -0.00418 1.87765 A43 1.90963 -0.00003 0.00000 0.01294 0.01362 1.92324 A44 1.96150 0.00038 0.00000 -0.00889 -0.01024 1.95126 A45 1.87116 -0.00001 0.00000 -0.00061 -0.00077 1.87039 A46 1.91154 -0.00022 0.00000 -0.00661 -0.00644 1.90509 A47 1.92551 0.00018 0.00000 0.00744 0.00796 1.93346 A48 1.94782 0.00314 0.00000 0.01030 0.00783 1.95565 A49 1.94302 0.00063 0.00000 -0.00334 -0.00278 1.94024 A50 1.85168 -0.00282 0.00000 0.00044 0.00142 1.85310 A51 1.94138 -0.00090 0.00000 -0.00165 -0.00064 1.94074 A52 1.90100 -0.00057 0.00000 -0.00445 -0.00414 1.89686 A53 1.87477 0.00030 0.00000 -0.00176 -0.00209 1.87268 D1 -0.02363 -0.00224 0.00000 0.00572 0.00781 -0.01582 D2 -3.04920 0.00270 0.00000 0.03963 0.04254 -3.00666 D3 1.58111 0.00350 0.00000 -0.00859 -0.00966 1.57145 D4 -1.44446 0.00844 0.00000 0.02531 0.02508 -1.41939 D5 -2.53089 -0.01656 0.00000 -0.14140 -0.14323 -2.67412 D6 0.72673 -0.01162 0.00000 -0.10750 -0.10850 0.61823 D7 -0.91855 0.00100 0.00000 0.06180 0.06067 -0.85788 D8 3.11622 0.00106 0.00000 0.05930 0.05821 -3.10876 D9 1.22424 -0.00079 0.00000 0.06175 0.06121 1.28545 D10 -2.94164 -0.00070 0.00000 0.01564 0.01657 -2.92507 D11 1.09313 -0.00065 0.00000 0.01314 0.01411 1.10724 D12 -0.79885 -0.00249 0.00000 0.01559 0.01711 -0.78174 D13 1.26682 -0.00330 0.00000 -0.02623 -0.02528 1.24154 D14 -0.98159 -0.00324 0.00000 -0.02873 -0.02774 -1.00933 D15 -2.87357 -0.00509 0.00000 -0.02629 -0.02474 -2.89831 D16 -1.07040 -0.00636 0.00000 -0.18146 -0.18003 -1.25042 D17 0.95913 -0.00657 0.00000 -0.17761 -0.17600 0.78312 D18 3.10444 -0.00610 0.00000 -0.16489 -0.16309 2.94135 D19 1.44121 0.00748 0.00000 -0.01643 -0.01473 1.42648 D20 -2.81246 0.00727 0.00000 -0.01258 -0.01071 -2.82317 D21 -0.66715 0.00774 0.00000 0.00014 0.00221 -0.66494 D22 -3.08654 0.00232 0.00000 -0.05856 -0.06197 3.13467 D23 -1.05702 0.00211 0.00000 -0.05471 -0.05795 -1.11497 D24 1.08829 0.00258 0.00000 -0.04199 -0.04503 1.04326 D25 3.03527 -0.00623 0.00000 -0.03871 -0.03850 2.99677 D26 -0.01700 -0.00053 0.00000 0.01530 0.01603 -0.00098 D27 1.35230 -0.00357 0.00000 -0.02726 -0.02752 1.32477 D28 -0.78677 0.00639 0.00000 0.01822 0.01930 -0.76747 D29 2.44414 0.01208 0.00000 0.07222 0.07383 2.51797 D30 -2.46974 0.00905 0.00000 0.02967 0.03028 -2.43947 D31 -3.01453 0.00366 0.00000 -0.06321 -0.06317 -3.07770 D32 -0.83388 0.00531 0.00000 -0.06013 -0.06021 -0.89409 D33 1.20040 0.00436 0.00000 -0.06371 -0.06332 1.13708 D34 0.78401 -0.00854 0.00000 -0.11799 -0.11875 0.66526 D35 2.96466 -0.00689 0.00000 -0.11491 -0.11580 2.84886 D36 -1.28425 -0.00784 0.00000 -0.11849 -0.11890 -1.40315 D37 -1.31891 0.00194 0.00000 -0.01943 -0.01805 -1.33696 D38 1.70045 -0.00309 0.00000 -0.05390 -0.05322 1.64723 D39 0.01650 0.00415 0.00000 0.09637 0.09621 0.11270 D40 3.06517 -0.00166 0.00000 0.04172 0.04202 3.10720 D41 1.71526 -0.00666 0.00000 -0.00602 -0.00657 1.70869 D42 -3.00774 0.00900 0.00000 0.12832 0.12826 -2.87949 D43 0.04093 0.00318 0.00000 0.07367 0.07407 0.11501 D44 -1.30898 -0.00181 0.00000 0.02593 0.02548 -1.28350 D45 0.23095 -0.00210 0.00000 -0.00590 -0.00508 0.22587 D46 2.58893 -0.00187 0.00000 -0.00280 -0.00236 2.58656 D47 -1.65863 -0.00207 0.00000 -0.00625 -0.00587 -1.66450 D48 0.71716 0.00058 0.00000 0.00447 0.00210 0.71926 D49 -1.62440 -0.00031 0.00000 0.00915 0.00744 -1.61696 D50 2.60919 -0.00052 0.00000 0.00208 -0.00004 2.60915 D51 -1.31639 0.00066 0.00000 0.01159 0.01155 -1.30484 D52 2.62523 -0.00024 0.00000 0.01627 0.01690 2.64213 D53 0.57564 -0.00044 0.00000 0.00920 0.00941 0.58505 D54 2.80682 0.00297 0.00000 0.03733 0.03654 2.84336 D55 0.46525 0.00207 0.00000 0.04201 0.04189 0.50714 D56 -1.58433 0.00187 0.00000 0.03495 0.03440 -1.54993 D57 2.25519 -0.00962 0.00000 -0.08389 -0.08425 2.17094 D58 -1.71745 -0.00063 0.00000 -0.00357 -0.00304 -1.72049 D59 0.00114 0.00004 0.00000 -0.01256 -0.01202 -0.01088 D60 2.31168 0.00903 0.00000 0.06777 0.06920 2.38088 D61 -2.31183 -0.00989 0.00000 -0.10347 -0.10453 -2.41635 D62 -0.00129 -0.00090 0.00000 -0.02315 -0.02331 -0.02460 D63 0.31879 0.00128 0.00000 -0.01972 -0.02034 0.29845 D64 -1.33897 0.00407 0.00000 0.00333 0.00281 -1.33616 D65 1.83451 0.00513 0.00000 0.00200 0.00132 1.83583 D66 2.48389 -0.01208 0.00000 -0.09687 -0.09724 2.38665 D67 0.82613 -0.00929 0.00000 -0.07382 -0.07410 0.75204 D68 -2.28357 -0.00823 0.00000 -0.07515 -0.07559 -2.35916 D69 -1.47538 -0.00243 0.00000 0.00059 0.00090 -1.47449 D70 -3.13314 0.00036 0.00000 0.02364 0.02404 -3.10909 D71 0.04034 0.00142 0.00000 0.02231 0.02255 0.06289 D72 1.55648 0.00024 0.00000 0.00415 0.00392 1.56040 D73 3.12218 -0.00085 0.00000 0.01097 0.01099 3.13318 D74 -0.03823 0.00012 0.00000 0.01685 0.01678 -0.02145 D75 -2.38134 0.00920 0.00000 0.08715 0.08725 -2.29409 D76 -0.81563 0.00811 0.00000 0.09397 0.09432 -0.72131 D77 2.30714 0.00907 0.00000 0.09984 0.10010 2.40724 D78 1.63200 -0.00005 0.00000 0.00407 0.00425 1.63625 D79 -0.06436 -0.00129 0.00000 -0.01164 -0.01185 -0.07621 D80 3.10238 -0.00047 0.00000 -0.01290 -0.01322 3.08916 D81 -1.27527 0.00208 0.00000 0.00346 0.00344 -1.27183 D82 0.06386 0.00071 0.00000 -0.00312 -0.00290 0.06096 D83 -3.09248 0.00148 0.00000 0.00137 0.00155 -3.09094 D84 -0.06698 0.00247 0.00000 0.09237 0.09182 0.02484 D85 -2.24855 -0.00003 0.00000 0.09026 0.09006 -2.15849 D86 1.97158 0.00049 0.00000 0.09618 0.09557 2.06715 D87 -2.15816 0.00279 0.00000 0.10788 0.10778 -2.05038 D88 1.94346 0.00029 0.00000 0.10576 0.10602 2.04947 D89 -0.11960 0.00081 0.00000 0.11168 0.11153 -0.00807 D90 2.06937 0.00283 0.00000 0.10819 0.10792 2.17730 D91 -0.11219 0.00033 0.00000 0.10608 0.10616 -0.00604 D92 -2.17525 0.00086 0.00000 0.11200 0.11167 -2.06358 Item Value Threshold Converged? Maximum Force 0.019937 0.000450 NO RMS Force 0.004788 0.000300 NO Maximum Displacement 0.500512 0.001800 NO RMS Displacement 0.087817 0.001200 NO Predicted change in Energy=-2.567343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611661 -1.128391 1.355527 2 1 0 0.530133 -2.227000 1.311921 3 6 0 0.762818 1.481263 0.993054 4 1 0 0.805556 2.560212 0.757994 5 6 0 -0.481902 -0.403367 1.736907 6 1 0 -1.436432 -0.882816 1.984839 7 6 0 -0.381989 1.005007 1.615502 8 1 0 -1.210697 1.684027 1.862757 9 6 0 -0.303534 -0.794041 -0.822093 10 1 0 0.153415 -1.418557 -1.595848 11 6 0 -0.211668 0.606073 -0.910059 12 1 0 0.319817 1.086163 -1.737054 13 6 0 -1.697587 -1.119909 -0.395228 14 8 0 -2.309526 -2.145163 -0.140423 15 6 0 -1.566651 1.151571 -0.569446 16 8 0 -2.046994 2.271294 -0.482953 17 8 0 -2.441390 0.079175 -0.314837 18 6 0 1.987427 -0.619717 1.583273 19 1 0 2.262091 -0.848679 2.649555 20 1 0 2.716013 -1.167086 0.928821 21 6 0 2.080031 0.888864 1.354341 22 1 0 2.858110 1.135011 0.587501 23 1 0 2.391937 1.381555 2.318011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102492 0.000000 3 C 2.639040 3.729213 0.000000 4 H 3.741716 4.827017 1.105084 0.000000 5 C 1.366379 2.128489 2.377914 3.376184 0.000000 6 H 2.156624 2.475283 3.377752 4.287903 1.096572 7 C 2.367766 3.371942 1.387388 2.136410 1.417123 8 H 3.389390 4.316253 2.166162 2.460381 2.214541 9 C 2.385665 2.702293 3.099818 3.870112 2.594788 10 H 3.000799 3.041482 3.934812 4.668668 3.541398 11 C 2.969699 3.676107 2.310286 2.763297 2.845773 12 H 3.814902 4.507497 2.793894 2.938371 3.863918 13 C 2.897903 3.017076 3.840185 4.597710 2.556819 14 O 3.435844 3.190559 4.886209 5.714145 3.146178 15 C 3.694427 4.398953 2.824275 3.061655 2.985595 16 O 4.691089 5.486146 3.270748 3.124174 3.811969 17 O 3.683673 4.098138 3.734084 4.224828 2.877863 18 C 1.484369 2.186480 2.502428 3.491398 2.483545 19 H 2.115814 2.586254 3.228071 4.161735 2.925872 20 H 2.147527 2.459320 3.291330 4.191871 3.385695 21 C 2.495082 3.480315 1.488796 2.184793 2.894774 22 H 3.280150 4.152996 2.162085 2.504644 3.852716 23 H 3.224219 4.183324 2.102256 2.517834 3.432576 6 7 8 9 10 6 H 0.000000 7 C 2.193658 0.000000 8 H 2.579641 1.099527 0.000000 9 C 3.028235 3.030610 3.764596 0.000000 10 H 3.954232 4.058705 4.842394 1.094312 0.000000 11 C 3.478113 2.562541 3.138240 1.405878 2.168575 12 H 4.562212 3.426185 3.957088 2.181945 2.514210 13 C 2.406062 3.207662 3.632852 1.493917 2.226407 14 O 2.621555 4.089284 4.459020 2.512810 2.951660 15 C 3.268036 2.489759 2.515119 2.333388 3.258479 16 O 4.051073 2.962978 2.558639 3.542731 4.437942 17 O 2.687727 2.970607 2.971881 2.364370 3.258405 18 C 3.457353 2.873134 3.951372 3.326361 3.756136 19 H 3.757936 3.390660 4.369657 4.317147 4.774382 20 H 4.294041 3.845405 4.941673 3.510346 3.606120 21 C 3.987718 2.478555 3.423398 3.640111 4.211847 22 H 4.946440 3.401753 4.299172 3.962850 4.313131 23 H 4.460358 2.886169 3.643860 4.675364 5.307532 11 12 13 14 15 11 C 0.000000 12 H 1.094022 0.000000 13 C 2.334955 3.276762 0.000000 14 O 3.544382 4.461407 1.220878 0.000000 15 C 1.499854 2.219537 2.281911 3.406521 0.000000 16 O 2.514717 2.929009 3.410284 4.437493 1.221470 17 O 2.367186 3.265117 1.413332 2.235059 1.407135 18 C 3.543344 4.088462 4.212362 4.874620 4.516983 19 H 4.572378 5.172851 5.002332 5.510402 5.387229 20 H 3.885472 4.233885 4.608167 5.230293 5.095310 21 C 3.234094 3.562864 4.622397 5.541467 4.131375 22 H 3.456299 3.442219 5.177335 6.163917 4.573544 23 H 4.219072 4.563385 5.508466 6.370667 4.905172 16 17 18 19 20 16 O 0.000000 17 O 2.233652 0.000000 18 C 5.376225 4.868849 0.000000 19 H 6.173739 5.636601 1.124643 0.000000 20 H 6.041672 5.449648 1.121944 1.807859 0.000000 21 C 4.724309 4.887228 1.528661 2.174807 2.193735 22 H 5.147529 5.478476 2.197435 2.922727 2.331597 23 H 5.323640 5.655894 2.169921 2.258479 2.920693 21 22 23 21 C 0.000000 22 H 1.119838 0.000000 23 H 1.126361 1.809078 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 -1.262138 -1.363122 -0.240128 2 1 0 -1.079158 -2.446113 -0.144537 3 6 0 -1.441182 1.264910 -0.079125 4 1 0 -1.457934 2.361976 0.052696 5 6 0 -0.538613 -0.653240 -1.156410 6 1 0 0.224678 -1.127954 -1.784506 7 6 0 -0.686118 0.755853 -1.125827 8 1 0 -0.128991 1.427307 -1.794945 9 6 0 0.534950 -0.749434 1.203915 10 1 0 0.546883 -1.293917 2.153081 11 6 0 0.379550 0.647828 1.202112 12 1 0 0.259503 1.203761 2.136676 13 6 0 1.588425 -1.078630 0.197133 14 8 0 2.092238 -2.106766 -0.226720 15 6 0 1.366988 1.192454 0.213217 16 8 0 1.656479 2.309113 -0.188351 17 8 0 2.105985 0.125816 -0.331021 18 6 0 -2.621143 -0.927913 0.168589 19 1 0 -3.343097 -1.287718 -0.615085 20 1 0 -2.910417 -1.418220 1.135376 21 6 0 -2.720157 0.593381 0.281129 22 1 0 -3.065963 0.902319 1.300448 23 1 0 -3.486501 0.960730 -0.458102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3213856 0.8384175 0.6299895 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 468.5870596524 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007716 0.002992 0.008174 Ang= 1.33 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) = -0.924119808775E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 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 0.001833443 -0.028187036 0.024257513 2 1 0.000141244 -0.001865110 -0.006148403 3 6 -0.003460948 0.022738078 0.032679334 4 1 -0.000643416 -0.001930630 -0.009293426 5 6 0.001335048 0.005916539 0.009968837 6 1 -0.003570653 0.000190597 0.001932359 7 6 0.010903345 0.004026847 -0.001493941 8 1 -0.003412325 -0.002926267 -0.001941926 9 6 -0.012491385 0.027866732 -0.019297112 10 1 0.012901665 -0.009997499 0.016278440 11 6 -0.019457641 -0.020522325 -0.024417005 12 1 0.013313378 0.008283419 0.012902018 13 6 0.002811475 -0.001075672 0.000100357 14 8 0.000070705 0.000225650 -0.001865931 15 6 0.002142278 0.001708669 0.001178750 16 8 -0.000972669 0.000063715 -0.003429264 17 8 0.000989570 -0.001365422 0.000557759 18 6 0.000453942 0.008358633 -0.017377663 19 1 -0.000544209 -0.001362370 -0.000119264 20 1 0.000224581 0.001345258 0.000008757 21 6 -0.002936759 -0.011362305 -0.012994636 22 1 -0.000391391 -0.001306020 -0.000515415 23 1 0.000760721 0.001176518 -0.000970138 ------------------------------------------------------------------- Cartesian Forces: Max 0.032679334 RMS 0.010631337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012729011 RMS 0.003767623 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 --- -0.22478 -0.00217 0.00498 0.00780 0.00831 Eigenvalues --- 0.01128 0.01193 0.01519 0.01699 0.01815 Eigenvalues --- 0.01989 0.02076 0.02482 0.02670 0.02931 Eigenvalues --- 0.03223 0.03436 0.03601 0.03729 0.04102 Eigenvalues --- 0.04142 0.04434 0.04594 0.05004 0.05306 Eigenvalues --- 0.05422 0.05987 0.06434 0.07068 0.07410 Eigenvalues --- 0.07598 0.07903 0.08258 0.09388 0.10058 Eigenvalues --- 0.11279 0.11703 0.14646 0.16033 0.17506 Eigenvalues --- 0.22531 0.25923 0.26621 0.26837 0.30004 Eigenvalues --- 0.31549 0.31992 0.32164 0.32274 0.32347 Eigenvalues --- 0.32606 0.33199 0.34073 0.35087 0.36433 Eigenvalues --- 0.36735 0.38376 0.39124 0.42131 0.50548 Eigenvalues --- 0.67598 1.18337 1.19148 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.52906 -0.32020 -0.23341 0.20610 0.19916 A6 D39 D28 D41 A13 1 -0.18031 0.16392 -0.15194 -0.15022 -0.13337 RFO step: Lambda0=1.450328742D-06 Lambda=-3.59449006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.07629087 RMS(Int)= 0.00424145 Iteration 2 RMS(Cart)= 0.00491268 RMS(Int)= 0.00105858 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00105848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08341 0.00209 0.00000 0.00016 0.00016 2.08357 R2 2.58208 0.00792 0.00000 0.06032 0.06162 2.64370 R3 4.50825 -0.00113 0.00000 -0.06430 -0.06300 4.44525 R4 2.80505 -0.00029 0.00000 0.00495 0.00565 2.81070 R5 2.08831 0.00007 0.00000 -0.00224 -0.00224 2.08607 R6 2.62178 -0.00545 0.00000 -0.02270 -0.02247 2.59931 R7 2.81342 -0.00016 0.00000 -0.01973 -0.02096 2.79245 R8 2.07222 0.00084 0.00000 0.00179 0.00193 2.07415 R9 2.67797 0.00670 0.00000 0.01125 0.01166 2.68963 R10 4.54680 0.01097 0.00000 0.08015 0.07938 4.62618 R11 2.07781 0.00033 0.00000 0.00195 0.00195 2.07975 R12 4.70496 0.00805 0.00000 0.09206 0.09119 4.79615 R13 2.06795 -0.00042 0.00000 -0.00646 -0.00646 2.06149 R14 2.65672 -0.00679 0.00000 -0.02785 -0.02679 2.62993 R15 2.82309 0.00003 0.00000 -0.00532 -0.00546 2.81764 R16 2.06740 0.00035 0.00000 -0.00519 -0.00519 2.06221 R17 2.83431 0.00097 0.00000 -0.00933 -0.00882 2.82550 R18 2.30712 -0.00061 0.00000 -0.00073 -0.00073 2.30639 R19 2.67081 -0.00151 0.00000 -0.00937 -0.01000 2.66081 R20 2.30824 0.00020 0.00000 -0.00132 -0.00132 2.30693 R21 2.65910 -0.00057 0.00000 0.00117 0.00057 2.65967 R22 2.12527 0.00003 0.00000 0.00239 0.00239 2.12766 R23 2.12017 -0.00052 0.00000 -0.00155 -0.00155 2.11862 R24 2.88875 0.00060 0.00000 -0.01105 -0.01193 2.87682 R25 2.11619 -0.00021 0.00000 0.00268 0.00268 2.11886 R26 2.12851 -0.00010 0.00000 0.00060 0.00060 2.12911 A1 2.07214 0.00217 0.00000 0.03487 0.03518 2.10732 A2 1.64605 0.00160 0.00000 0.01400 0.01449 1.66054 A3 1.99993 0.00318 0.00000 0.03968 0.04021 2.04015 A4 1.44384 0.00226 0.00000 0.02381 0.02222 1.46606 A5 2.11428 -0.00102 0.00000 -0.05267 -0.05457 2.05971 A6 2.03485 -0.01273 0.00000 -0.07922 -0.08065 1.95420 A7 2.05161 0.00157 0.00000 0.02721 0.02573 2.07734 A8 1.98875 0.00228 0.00000 0.00887 0.00768 1.99643 A9 2.07669 0.00203 0.00000 0.02829 0.02390 2.10059 A10 2.12677 -0.00115 0.00000 -0.01483 -0.01415 2.11263 A11 2.03421 0.00080 0.00000 0.01456 0.01382 2.04803 A12 2.11212 -0.00020 0.00000 -0.00567 -0.00644 2.10567 A13 1.48460 -0.00277 0.00000 -0.01730 -0.01709 1.46751 A14 2.02391 0.00169 0.00000 0.02414 0.02375 2.04766 A15 2.10692 -0.00011 0.00000 0.00008 0.00014 2.10707 A16 1.54949 -0.00602 0.00000 -0.05416 -0.05382 1.49566 A17 2.14283 -0.00196 0.00000 -0.02786 -0.02789 2.11493 A18 1.67110 -0.00023 0.00000 0.00437 0.00469 1.67579 A19 1.37186 0.00326 0.00000 0.02103 0.02145 1.39331 A20 1.98804 -0.01051 0.00000 -0.16179 -0.16117 1.82687 A21 1.74327 0.00442 0.00000 0.05579 0.05643 1.79970 A22 1.63744 -0.00095 0.00000 0.00131 0.00082 1.63826 A23 2.09073 0.00253 0.00000 0.05988 0.05926 2.14999 A24 2.05692 0.00288 0.00000 0.02237 0.01576 2.07268 A25 1.87139 0.00053 0.00000 0.00540 0.00504 1.87644 A26 2.11306 0.00290 0.00000 0.05479 0.05185 2.16491 A27 1.86395 0.00097 0.00000 0.00360 0.00310 1.86704 A28 2.03862 0.00227 0.00000 0.03146 0.02708 2.06570 A29 1.73135 0.00109 0.00000 -0.00416 -0.00437 1.72698 A30 1.50144 -0.00172 0.00000 -0.00922 -0.00932 1.49212 A31 1.48796 0.00172 0.00000 0.01050 0.01080 1.49875 A32 2.36106 0.00021 0.00000 0.00011 -0.00004 2.36101 A33 1.89894 -0.00007 0.00000 -0.00321 -0.00280 1.89614 A34 2.02285 -0.00015 0.00000 0.00328 0.00300 2.02585 A35 1.31608 0.00046 0.00000 -0.00330 -0.00355 1.31253 A36 1.75070 -0.00054 0.00000 0.00747 0.00770 1.75840 A37 1.66306 0.00041 0.00000 -0.01030 -0.01030 1.65277 A38 2.35287 0.00085 0.00000 0.00504 0.00502 2.35789 A39 1.90235 -0.00102 0.00000 -0.00372 -0.00350 1.89885 A40 2.02790 0.00017 0.00000 -0.00126 -0.00148 2.02643 A41 1.88508 -0.00049 0.00000 -0.00122 -0.00119 1.88389 A42 1.87765 -0.00036 0.00000 -0.01542 -0.01438 1.86327 A43 1.92324 -0.00079 0.00000 -0.00208 -0.00250 1.92075 A44 1.95126 0.00172 0.00000 0.03225 0.03121 1.98247 A45 1.87039 0.00025 0.00000 0.00072 0.00046 1.87085 A46 1.90509 -0.00082 0.00000 -0.01096 -0.01115 1.89394 A47 1.93346 -0.00007 0.00000 -0.00627 -0.00553 1.92794 A48 1.95565 0.00334 0.00000 0.01757 0.01425 1.96990 A49 1.94024 0.00009 0.00000 -0.00654 -0.00476 1.93549 A50 1.85310 -0.00220 0.00000 0.00096 0.00117 1.85427 A51 1.94074 -0.00145 0.00000 -0.01036 -0.00978 1.93096 A52 1.89686 -0.00029 0.00000 0.00222 0.00338 1.90024 A53 1.87268 0.00034 0.00000 -0.00401 -0.00443 1.86824 D1 -0.01582 -0.00116 0.00000 -0.01764 -0.01761 -0.03343 D2 -3.00666 0.00287 0.00000 0.02685 0.02666 -2.98000 D3 1.57145 0.00165 0.00000 0.00727 0.00826 1.57971 D4 -1.41939 0.00569 0.00000 0.05176 0.05253 -1.36686 D5 -2.67412 -0.01214 0.00000 -0.08010 -0.07941 -2.75353 D6 0.61823 -0.00811 0.00000 -0.03560 -0.03514 0.58309 D7 -0.85788 0.00037 0.00000 0.02893 0.02726 -0.83062 D8 -3.10876 0.00022 0.00000 0.00931 0.01029 -3.09846 D9 1.28545 -0.00069 0.00000 -0.00360 -0.00297 1.28248 D10 -2.92507 -0.00169 0.00000 -0.00516 -0.00757 -2.93264 D11 1.10724 -0.00184 0.00000 -0.02478 -0.02454 1.08270 D12 -0.78174 -0.00275 0.00000 -0.03769 -0.03780 -0.81954 D13 1.24154 0.00028 0.00000 0.05445 0.05250 1.29405 D14 -1.00933 0.00014 0.00000 0.03483 0.03553 -0.97379 D15 -2.89831 -0.00078 0.00000 0.02192 0.02228 -2.87603 D16 -1.25042 -0.00339 0.00000 -0.10511 -0.10549 -1.35591 D17 0.78312 -0.00372 0.00000 -0.11414 -0.11432 0.66880 D18 2.94135 -0.00317 0.00000 -0.10090 -0.10079 2.84056 D19 1.42648 0.00696 0.00000 -0.04498 -0.04607 1.38041 D20 -2.82317 0.00664 0.00000 -0.05401 -0.05490 -2.87807 D21 -0.66494 0.00718 0.00000 -0.04076 -0.04137 -0.70631 D22 3.13467 0.00068 0.00000 -0.09864 -0.09646 3.03821 D23 -1.11497 0.00035 0.00000 -0.10767 -0.10529 -1.22026 D24 1.04326 0.00090 0.00000 -0.09442 -0.09176 0.95149 D25 2.99677 -0.00398 0.00000 -0.02910 -0.02948 2.96729 D26 -0.00098 -0.00098 0.00000 0.00050 0.00061 -0.00037 D27 1.32477 -0.00085 0.00000 -0.00825 -0.00777 1.31701 D28 -0.76747 0.00665 0.00000 0.08156 0.08194 -0.68553 D29 2.51797 0.00965 0.00000 0.11116 0.11203 2.63000 D30 -2.43947 0.00978 0.00000 0.10241 0.10366 -2.33581 D31 -3.07770 0.00378 0.00000 -0.03802 -0.03764 -3.11533 D32 -0.89409 0.00446 0.00000 -0.04338 -0.04343 -0.93752 D33 1.13708 0.00365 0.00000 -0.05097 -0.05047 1.08661 D34 0.66526 -0.00625 0.00000 -0.15082 -0.15003 0.51523 D35 2.84886 -0.00556 0.00000 -0.15618 -0.15582 2.69304 D36 -1.40315 -0.00638 0.00000 -0.16377 -0.16286 -1.56601 D37 -1.33696 0.00341 0.00000 0.04361 0.04219 -1.29476 D38 1.64723 -0.00073 0.00000 -0.00119 -0.00184 1.64538 D39 0.11270 0.00093 0.00000 0.00017 0.00059 0.11329 D40 3.10720 -0.00197 0.00000 -0.02744 -0.02707 3.08012 D41 1.70869 -0.00572 0.00000 -0.05551 -0.05512 1.65357 D42 -2.87949 0.00502 0.00000 0.04513 0.04539 -2.83409 D43 0.11501 0.00213 0.00000 0.01752 0.01773 0.13274 D44 -1.28350 -0.00163 0.00000 -0.01055 -0.01031 -1.29382 D45 0.22587 -0.00135 0.00000 -0.01890 -0.01896 0.20692 D46 2.58656 -0.00135 0.00000 -0.02052 -0.02066 2.56590 D47 -1.66450 -0.00149 0.00000 -0.01728 -0.01778 -1.68228 D48 0.71926 0.00126 0.00000 0.01070 0.01088 0.73014 D49 -1.61696 0.00028 0.00000 0.00690 0.00714 -1.60982 D50 2.60915 0.00011 0.00000 0.00933 0.00979 2.61894 D51 -1.30484 0.00017 0.00000 -0.00818 -0.00809 -1.31293 D52 2.64213 -0.00081 0.00000 -0.01198 -0.01183 2.63029 D53 0.58505 -0.00098 0.00000 -0.00955 -0.00918 0.57587 D54 2.84336 0.00216 0.00000 0.02119 0.02097 2.86433 D55 0.50714 0.00118 0.00000 0.01738 0.01723 0.52437 D56 -1.54993 0.00101 0.00000 0.01981 0.01988 -1.53006 D57 2.17094 -0.00829 0.00000 -0.11752 -0.11882 2.05213 D58 -1.72049 -0.00033 0.00000 -0.00320 -0.00333 -1.72382 D59 -0.01088 0.00026 0.00000 0.01115 0.01069 -0.00019 D60 2.38088 0.00822 0.00000 0.12547 0.12618 2.50705 D61 -2.41635 -0.00771 0.00000 -0.09630 -0.09729 -2.51364 D62 -0.02460 0.00025 0.00000 0.01801 0.01820 -0.00640 D63 0.29845 0.00271 0.00000 0.03287 0.03304 0.33149 D64 -1.33616 0.00402 0.00000 0.05037 0.05090 -1.28526 D65 1.83583 0.00490 0.00000 0.04220 0.04267 1.87850 D66 2.38665 -0.00936 0.00000 -0.15075 -0.15161 2.23504 D67 0.75204 -0.00804 0.00000 -0.13326 -0.13375 0.61829 D68 -2.35916 -0.00717 0.00000 -0.14143 -0.14198 -2.50114 D69 -1.47449 -0.00171 0.00000 -0.02714 -0.02764 -1.50212 D70 -3.10909 -0.00040 0.00000 -0.00965 -0.00977 -3.11887 D71 0.06289 0.00048 0.00000 -0.01782 -0.01800 0.04489 D72 1.56040 -0.00001 0.00000 -0.02399 -0.02418 1.53622 D73 3.13318 -0.00055 0.00000 -0.01786 -0.01795 3.11523 D74 -0.02145 -0.00087 0.00000 -0.01261 -0.01267 -0.03412 D75 -2.29409 0.00790 0.00000 0.09694 0.09667 -2.19742 D76 -0.72131 0.00737 0.00000 0.10306 0.10290 -0.61841 D77 2.40724 0.00704 0.00000 0.10832 0.10818 2.51542 D78 1.63625 0.00075 0.00000 0.00929 0.00918 1.64544 D79 -0.07621 -0.00098 0.00000 0.01008 0.01014 -0.06607 D80 3.08916 -0.00030 0.00000 0.00373 0.00373 3.09289 D81 -1.27183 0.00053 0.00000 0.00830 0.00845 -1.26337 D82 0.06096 0.00114 0.00000 0.00135 0.00127 0.06223 D83 -3.09094 0.00089 0.00000 0.00556 0.00548 -3.08546 D84 0.02484 0.00171 0.00000 0.13763 0.13870 0.16354 D85 -2.15849 0.00017 0.00000 0.14088 0.14175 -2.01674 D86 2.06715 0.00079 0.00000 0.15050 0.15081 2.21796 D87 -2.05038 0.00163 0.00000 0.14396 0.14475 -1.90563 D88 2.04947 0.00009 0.00000 0.14721 0.14781 2.19728 D89 -0.00807 0.00070 0.00000 0.15683 0.15686 0.14879 D90 2.17730 0.00187 0.00000 0.15351 0.15411 2.33141 D91 -0.00604 0.00033 0.00000 0.15675 0.15717 0.15113 D92 -2.06358 0.00095 0.00000 0.16637 0.16622 -1.89736 Item Value Threshold Converged? Maximum Force 0.012729 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.404473 0.001800 NO RMS Displacement 0.076454 0.001200 NO Predicted change in Energy=-2.284258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583454 -1.185443 1.370973 2 1 0 0.506411 -2.282295 1.289364 3 6 0 0.711440 1.492278 1.041776 4 1 0 0.748249 2.566605 0.790656 5 6 0 -0.510338 -0.421037 1.791058 6 1 0 -1.475754 -0.891288 2.018087 7 6 0 -0.400953 0.993603 1.678875 8 1 0 -1.243986 1.652452 1.936642 9 6 0 -0.257090 -0.754199 -0.783314 10 1 0 0.294740 -1.432066 -1.436019 11 6 0 -0.177136 0.631702 -0.881903 12 1 0 0.438644 1.157557 -1.613457 13 6 0 -1.660340 -1.097524 -0.414284 14 8 0 -2.268501 -2.130344 -0.184021 15 6 0 -1.539590 1.169924 -0.582526 16 8 0 -2.030819 2.284727 -0.503802 17 8 0 -2.413844 0.090496 -0.355826 18 6 0 1.945598 -0.618959 1.560442 19 1 0 2.215282 -0.776890 2.642107 20 1 0 2.688796 -1.191503 0.946628 21 6 0 2.034719 0.869210 1.252306 22 1 0 2.706817 1.051228 0.373463 23 1 0 2.494839 1.397257 2.134836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102579 0.000000 3 C 2.700914 3.788236 0.000000 4 H 3.800236 4.880474 1.103901 0.000000 5 C 1.398988 2.179393 2.390594 3.392765 0.000000 6 H 2.178445 2.528818 3.379110 4.290665 1.097592 7 C 2.410831 3.421482 1.375496 2.141012 1.423291 8 H 3.422450 4.354893 2.156417 2.473451 2.204267 9 C 2.352326 2.685890 3.052156 3.809964 2.608164 10 H 2.832558 2.862763 3.855502 4.599253 3.476256 11 C 2.992652 3.697704 2.287072 2.719861 2.892059 12 H 3.797031 4.501505 2.690115 2.803754 3.870820 13 C 2.868708 3.000152 3.801648 4.547420 2.577533 14 O 3.382971 3.145487 4.848300 5.666755 3.148620 15 C 3.724410 4.428082 2.794530 3.011736 3.037173 16 O 4.731943 5.523646 3.246039 3.078683 3.859975 17 O 3.686957 4.106663 3.699417 4.176646 2.914467 18 C 1.487359 2.216174 2.499896 3.489131 2.474667 19 H 2.108449 2.648848 3.157803 4.093777 2.877485 20 H 2.147690 2.463757 3.334917 4.232426 3.397225 21 C 2.518303 3.502725 1.477703 2.179284 2.903844 22 H 3.241356 4.097930 2.150046 2.511257 3.811459 23 H 3.302607 4.267056 2.093878 2.494950 3.529230 6 7 8 9 10 6 H 0.000000 7 C 2.196151 0.000000 8 H 2.555575 1.100559 0.000000 9 C 3.058068 3.022893 3.763521 0.000000 10 H 3.918921 4.008794 4.822528 1.090892 0.000000 11 C 3.523614 2.595892 3.181870 1.391701 2.188344 12 H 4.588115 3.401655 3.959719 2.197269 2.599680 13 C 2.448068 3.215616 3.641781 1.491029 2.231188 14 O 2.648205 4.088663 4.456051 2.509721 2.936885 15 C 3.319015 2.538014 2.581941 2.321071 3.295993 16 O 4.093298 3.014555 2.640955 3.529775 4.482388 17 O 2.734845 3.001224 3.010595 2.355386 3.289596 18 C 3.462550 2.849682 3.933736 3.219210 3.516427 19 H 3.745162 3.302597 4.285547 4.224529 4.555091 20 H 4.310642 3.854534 4.953280 3.444151 3.386205 21 C 4.001150 2.475871 3.439723 3.468659 3.943411 22 H 4.896127 3.371299 4.291136 3.658202 3.906289 23 H 4.584396 2.959130 3.752762 4.551645 5.059300 11 12 13 14 15 11 C 0.000000 12 H 1.091274 0.000000 13 C 2.325680 3.305925 0.000000 14 O 3.534083 4.492462 1.220491 0.000000 15 C 1.495189 2.230780 2.276886 3.403218 0.000000 16 O 2.512289 2.932592 3.403659 4.433013 1.220774 17 O 2.360620 3.294988 1.408040 2.232212 1.407437 18 C 3.469178 3.937074 4.139004 4.804796 4.465304 19 H 4.486250 5.000835 4.946188 5.470205 5.318590 20 H 3.857612 4.139481 4.558059 5.170549 5.078769 21 C 3.082785 3.292901 4.505445 5.438572 4.028985 22 H 3.173189 3.017245 4.930491 5.931861 4.354305 23 H 4.101980 4.281950 5.476081 6.364784 4.869533 16 17 18 19 20 16 O 0.000000 17 O 2.232321 0.000000 18 C 5.338949 4.814576 0.000000 19 H 6.107340 5.582900 1.125909 0.000000 20 H 6.038434 5.420041 1.121124 1.808527 0.000000 21 C 4.649323 4.793976 1.522346 2.161896 2.183528 22 H 4.973561 5.260802 2.185840 2.954719 2.314883 23 H 5.313341 5.657402 2.167192 2.249975 2.855019 21 22 23 21 C 0.000000 22 H 1.121254 0.000000 23 H 1.126678 1.807513 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 -1.266931 -1.400784 -0.258007 2 1 0 -1.090872 -2.481036 -0.124816 3 6 0 -1.393950 1.294974 -0.149881 4 1 0 -1.375819 2.389746 -0.009369 5 6 0 -0.553127 -0.672670 -1.215869 6 1 0 0.217717 -1.152271 -1.832708 7 6 0 -0.686138 0.744205 -1.192783 8 1 0 -0.109182 1.381876 -1.879607 9 6 0 0.463378 -0.725626 1.185471 10 1 0 0.330352 -1.335212 2.080320 11 6 0 0.351625 0.661581 1.185215 12 1 0 0.123156 1.256182 2.071291 13 6 0 1.543710 -1.088880 0.224172 14 8 0 2.034869 -2.132651 -0.174456 15 6 0 1.372997 1.181597 0.225020 16 8 0 1.696517 2.287430 -0.178411 17 8 0 2.102629 0.095368 -0.293267 18 6 0 -2.589541 -0.876259 0.175368 19 1 0 -3.328178 -1.155024 -0.627362 20 1 0 -2.915824 -1.387916 1.118059 21 6 0 -2.616724 0.635387 0.353481 22 1 0 -2.803138 0.903611 1.426102 23 1 0 -3.472122 1.057713 -0.245968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052219 0.8577559 0.6417038 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 469.5587706494 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.004000 0.002548 0.008195 Ang= 1.08 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) = -0.288306361049E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9994 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 -0.022602764 0.008811230 0.028235755 2 1 -0.000513187 0.002441087 -0.003297309 3 6 0.000621259 0.020053582 0.021827439 4 1 -0.001763445 -0.000627640 -0.006386744 5 6 0.025235560 -0.011192749 -0.004533569 6 1 -0.001479000 0.000648906 0.002819600 7 6 0.000122280 -0.008613805 0.002501762 8 1 -0.002543215 -0.002353104 -0.001167894 9 6 -0.006024594 0.011010299 -0.017360841 10 1 0.009744905 -0.006437198 0.013072047 11 6 -0.012465332 -0.008841318 -0.021937806 12 1 0.009789363 0.005720586 0.010720437 13 6 0.001273229 -0.002446363 0.000482289 14 8 -0.000442821 -0.001502503 -0.001522341 15 6 0.000156802 0.003187365 0.000526190 16 8 -0.000779267 0.000964994 -0.002797948 17 8 -0.002834759 0.000792689 0.001496790 18 6 -0.000178934 -0.001724802 -0.012069458 19 1 0.000250998 -0.001801086 0.000112105 20 1 0.000661725 0.000838660 -0.000376986 21 6 0.002560197 -0.008650354 -0.009283292 22 1 -0.000220497 -0.000579275 -0.000549981 23 1 0.001431496 0.000300801 -0.000510245 ------------------------------------------------------------------- Cartesian Forces: Max 0.028235755 RMS 0.008768339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020045544 RMS 0.003159825 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 --- -0.22444 -0.00250 0.00500 0.00742 0.00828 Eigenvalues --- 0.01123 0.01195 0.01587 0.01684 0.01774 Eigenvalues --- 0.02044 0.02203 0.02301 0.02726 0.02930 Eigenvalues --- 0.03209 0.03363 0.03597 0.03713 0.04096 Eigenvalues --- 0.04103 0.04399 0.04520 0.04904 0.05169 Eigenvalues --- 0.05432 0.05908 0.06382 0.07054 0.07384 Eigenvalues --- 0.07552 0.07888 0.08352 0.09333 0.10011 Eigenvalues --- 0.11243 0.11641 0.14583 0.15863 0.17485 Eigenvalues --- 0.22544 0.25974 0.26714 0.27116 0.30016 Eigenvalues --- 0.31525 0.31955 0.32154 0.32274 0.32347 Eigenvalues --- 0.32596 0.33172 0.34293 0.35065 0.36427 Eigenvalues --- 0.36743 0.38374 0.39079 0.41996 0.50464 Eigenvalues --- 0.67510 1.18336 1.19147 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.52734 -0.31771 -0.23499 0.20848 0.19877 A6 D39 D28 D41 A13 1 -0.17965 0.16361 -0.15821 -0.14816 -0.13039 RFO step: Lambda0=4.385392193D-05 Lambda=-2.72859703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.09004899 RMS(Int)= 0.00509647 Iteration 2 RMS(Cart)= 0.00637847 RMS(Int)= 0.00129086 Iteration 3 RMS(Cart)= 0.00002049 RMS(Int)= 0.00129073 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 -0.00215 0.00000 0.00000 0.00000 2.08357 R2 2.64370 -0.02005 0.00000 -0.09117 -0.09239 2.55131 R3 4.44525 0.00069 0.00000 -0.06076 -0.06118 4.38407 R4 2.81070 -0.00052 0.00000 0.00152 0.00209 2.81280 R5 2.08607 0.00078 0.00000 -0.00030 -0.00030 2.08577 R6 2.59931 0.00165 0.00000 0.01330 0.01279 2.61210 R7 2.79245 0.00411 0.00000 0.01799 0.01811 2.81057 R8 2.07415 0.00093 0.00000 0.00294 0.00294 2.07709 R9 2.68963 0.00027 0.00000 -0.01387 -0.01572 2.67391 R10 4.62618 0.00672 0.00000 0.12393 0.12367 4.74984 R11 2.07975 0.00027 0.00000 -0.00004 -0.00004 2.07972 R12 4.79615 0.00857 0.00000 0.11410 0.11491 4.91106 R13 2.06149 0.00111 0.00000 -0.00049 -0.00049 2.06100 R14 2.62993 0.00072 0.00000 0.00880 0.00888 2.63881 R15 2.81764 0.00045 0.00000 0.00897 0.00933 2.82696 R16 2.06221 0.00109 0.00000 -0.00077 -0.00077 2.06144 R17 2.82550 0.00305 0.00000 -0.00261 -0.00291 2.82259 R18 2.30639 0.00120 0.00000 0.00044 0.00044 2.30684 R19 2.66081 0.00063 0.00000 0.00737 0.00843 2.66924 R20 2.30693 0.00101 0.00000 -0.00061 -0.00061 2.30632 R21 2.65967 0.00143 0.00000 0.00806 0.00841 2.66808 R22 2.12766 0.00042 0.00000 0.00420 0.00420 2.13186 R23 2.11862 0.00022 0.00000 -0.00210 -0.00210 2.11652 R24 2.87682 0.00009 0.00000 0.00923 0.01006 2.88687 R25 2.11886 0.00020 0.00000 0.00143 0.00143 2.12029 R26 2.12911 0.00033 0.00000 -0.00098 -0.00098 2.12813 A1 2.10732 0.00007 0.00000 -0.00428 -0.00519 2.10213 A2 1.66054 -0.00006 0.00000 0.00156 -0.00001 1.66053 A3 2.04015 -0.00073 0.00000 -0.02555 -0.02772 2.01243 A4 1.46606 0.00377 0.00000 0.05320 0.05500 1.52106 A5 2.05971 0.00274 0.00000 0.05195 0.05328 2.11299 A6 1.95420 -0.00859 0.00000 -0.10506 -0.10651 1.84769 A7 2.07734 0.00214 0.00000 -0.01593 -0.01843 2.05892 A8 1.99643 0.00262 0.00000 0.02841 0.02848 2.02491 A9 2.10059 -0.00154 0.00000 0.04008 0.03593 2.13651 A10 2.11263 -0.00039 0.00000 0.00289 0.00414 2.11677 A11 2.04803 0.00375 0.00000 0.00493 0.00303 2.05106 A12 2.10567 -0.00355 0.00000 -0.00768 -0.00701 2.09866 A13 1.46751 -0.00027 0.00000 -0.02895 -0.02928 1.43824 A14 2.04766 0.00050 0.00000 0.00628 0.00448 2.05214 A15 2.10707 -0.00045 0.00000 0.00330 0.00484 2.11190 A16 1.49566 -0.00406 0.00000 -0.06868 -0.06868 1.42698 A17 2.11493 -0.00025 0.00000 -0.01427 -0.01438 2.10056 A18 1.67579 0.00202 0.00000 0.00243 0.00191 1.67770 A19 1.39331 0.00084 0.00000 0.03842 0.03996 1.43327 A20 1.82687 -0.00486 0.00000 -0.09801 -0.09627 1.73060 A21 1.79970 0.00092 0.00000 0.02195 0.02107 1.82077 A22 1.63826 -0.00221 0.00000 -0.00929 -0.00940 1.62886 A23 2.14999 0.00227 0.00000 0.04292 0.04146 2.19145 A24 2.07268 0.00012 0.00000 0.02190 0.01952 2.09220 A25 1.87644 0.00161 0.00000 -0.00759 -0.00798 1.86845 A26 2.16491 0.00283 0.00000 0.02435 0.02112 2.18603 A27 1.86704 -0.00156 0.00000 0.00760 0.00804 1.87509 A28 2.06570 0.00285 0.00000 0.03132 0.02873 2.09444 A29 1.72698 -0.00185 0.00000 -0.01181 -0.01211 1.71487 A30 1.49212 -0.00075 0.00000 -0.00428 -0.00437 1.48775 A31 1.49875 0.00272 0.00000 0.01379 0.01374 1.51249 A32 2.36101 0.00019 0.00000 -0.00660 -0.00671 2.35430 A33 1.89614 -0.00038 0.00000 0.00316 0.00317 1.89931 A34 2.02585 0.00021 0.00000 0.00358 0.00366 2.02951 A35 1.31253 -0.00111 0.00000 0.00266 0.00215 1.31468 A36 1.75840 0.00151 0.00000 0.00030 0.00046 1.75886 A37 1.65277 -0.00080 0.00000 -0.01271 -0.01253 1.64023 A38 2.35789 0.00083 0.00000 0.00043 -0.00002 2.35787 A39 1.89885 0.00018 0.00000 -0.00170 -0.00174 1.89710 A40 2.02643 -0.00100 0.00000 0.00133 0.00178 2.02821 A41 1.88389 0.00012 0.00000 -0.00123 -0.00156 1.88233 A42 1.86327 -0.00105 0.00000 -0.00974 -0.00979 1.85347 A43 1.92075 -0.00033 0.00000 0.01964 0.02189 1.94263 A44 1.98247 0.00226 0.00000 -0.01195 -0.01594 1.96653 A45 1.87085 0.00008 0.00000 -0.00608 -0.00655 1.86430 A46 1.89394 -0.00066 0.00000 -0.00747 -0.00557 1.88837 A47 1.92794 -0.00043 0.00000 0.01439 0.01456 1.94249 A48 1.96990 -0.00221 0.00000 -0.01160 -0.01474 1.95516 A49 1.93549 0.00065 0.00000 -0.01070 -0.01057 1.92491 A50 1.85427 0.00117 0.00000 0.02195 0.02384 1.87811 A51 1.93096 0.00200 0.00000 0.00487 0.00484 1.93580 A52 1.90024 -0.00115 0.00000 0.00086 0.00257 1.90281 A53 1.86824 -0.00048 0.00000 -0.00417 -0.00455 1.86369 D1 -0.03343 -0.00079 0.00000 -0.01364 -0.01289 -0.04632 D2 -2.98000 0.00071 0.00000 -0.01357 -0.01297 -2.99297 D3 1.57971 0.00136 0.00000 0.01995 0.01965 1.59936 D4 -1.36686 0.00286 0.00000 0.02002 0.01957 -1.34728 D5 -2.75353 -0.00614 0.00000 -0.06614 -0.06574 -2.81927 D6 0.58309 -0.00464 0.00000 -0.06606 -0.06582 0.51727 D7 -0.83062 -0.00033 0.00000 -0.00694 -0.00784 -0.83847 D8 -3.09846 -0.00091 0.00000 -0.01718 -0.01722 -3.11569 D9 1.28248 -0.00212 0.00000 -0.01013 -0.00944 1.27304 D10 -2.93264 -0.00057 0.00000 -0.00480 -0.00586 -2.93851 D11 1.08270 -0.00115 0.00000 -0.01503 -0.01524 1.06746 D12 -0.81954 -0.00236 0.00000 -0.00798 -0.00746 -0.82700 D13 1.29405 -0.00424 0.00000 -0.07245 -0.07049 1.22355 D14 -0.97379 -0.00482 0.00000 -0.08269 -0.07987 -1.05367 D15 -2.87603 -0.00603 0.00000 -0.07564 -0.07209 -2.94812 D16 -1.35591 -0.00240 0.00000 -0.09282 -0.09202 -1.44792 D17 0.66880 -0.00306 0.00000 -0.09532 -0.09408 0.57473 D18 2.84056 -0.00222 0.00000 -0.06990 -0.06964 2.77092 D19 1.38041 0.00289 0.00000 -0.03813 -0.03753 1.34288 D20 -2.87807 0.00223 0.00000 -0.04062 -0.03959 -2.91766 D21 -0.70631 0.00307 0.00000 -0.01520 -0.01515 -0.72147 D22 3.03821 0.00384 0.00000 -0.00962 -0.01344 3.02477 D23 -1.22026 0.00317 0.00000 -0.01211 -0.01550 -1.23577 D24 0.95149 0.00402 0.00000 0.01331 0.00893 0.96042 D25 2.96729 -0.00266 0.00000 -0.03143 -0.02970 2.93759 D26 -0.00037 -0.00136 0.00000 -0.00008 0.00163 0.00126 D27 1.31701 -0.00283 0.00000 0.00123 0.00377 1.32078 D28 -0.68553 0.00512 0.00000 0.09114 0.09300 -0.59252 D29 2.63000 0.00641 0.00000 0.12249 0.12434 2.75434 D30 -2.33581 0.00494 0.00000 0.12379 0.12648 -2.20933 D31 -3.11533 0.00043 0.00000 -0.06620 -0.06296 3.10489 D32 -0.93752 0.00191 0.00000 -0.07688 -0.07553 -1.01305 D33 1.08661 0.00235 0.00000 -0.07484 -0.07295 1.01366 D34 0.51523 -0.00694 0.00000 -0.17090 -0.17044 0.34479 D35 2.69304 -0.00546 0.00000 -0.18157 -0.18301 2.51004 D36 -1.56601 -0.00503 0.00000 -0.17954 -0.18042 -1.74643 D37 -1.29476 -0.00038 0.00000 0.01791 0.01880 -1.27596 D38 1.64538 -0.00110 0.00000 0.01929 0.02005 1.66543 D39 0.11329 0.00113 0.00000 0.03291 0.03340 0.14669 D40 3.08012 -0.00020 0.00000 0.00328 0.00429 3.08441 D41 1.65357 -0.00238 0.00000 -0.04282 -0.04285 1.61071 D42 -2.83409 0.00225 0.00000 0.03174 0.03202 -2.80207 D43 0.13274 0.00093 0.00000 0.00211 0.00291 0.13565 D44 -1.29382 -0.00126 0.00000 -0.04399 -0.04423 -1.33805 D45 0.20692 -0.00166 0.00000 -0.00037 -0.00024 0.20668 D46 2.56590 -0.00166 0.00000 -0.00822 -0.00805 2.55785 D47 -1.68228 -0.00170 0.00000 -0.00581 -0.00556 -1.68784 D48 0.73014 0.00142 0.00000 0.00468 0.00364 0.73378 D49 -1.60982 0.00084 0.00000 0.00428 0.00372 -1.60610 D50 2.61894 0.00180 0.00000 0.00611 0.00498 2.62392 D51 -1.31293 0.00130 0.00000 0.00393 0.00360 -1.30933 D52 2.63029 0.00073 0.00000 0.00352 0.00369 2.63398 D53 0.57587 0.00168 0.00000 0.00536 0.00494 0.58081 D54 2.86433 0.00183 0.00000 0.01816 0.01719 2.88152 D55 0.52437 0.00126 0.00000 0.01776 0.01727 0.54164 D56 -1.53006 0.00222 0.00000 0.01959 0.01853 -1.51153 D57 2.05213 -0.00483 0.00000 -0.07726 -0.07715 1.97497 D58 -1.72382 0.00213 0.00000 0.02814 0.02904 -1.69478 D59 -0.00019 -0.00048 0.00000 0.00917 0.00981 0.00962 D60 2.50705 0.00648 0.00000 0.11456 0.11601 2.62306 D61 -2.51364 -0.00645 0.00000 -0.08173 -0.08233 -2.59597 D62 -0.00640 0.00050 0.00000 0.02366 0.02386 0.01746 D63 0.33149 -0.00183 0.00000 -0.01290 -0.01380 0.31769 D64 -1.28526 0.00109 0.00000 0.00660 0.00592 -1.27933 D65 1.87850 0.00039 0.00000 -0.00167 -0.00278 1.87572 D66 2.23504 -0.00883 0.00000 -0.12748 -0.12760 2.10743 D67 0.61829 -0.00591 0.00000 -0.10797 -0.10788 0.51041 D68 -2.50114 -0.00660 0.00000 -0.11625 -0.11658 -2.61771 D69 -1.50212 -0.00229 0.00000 -0.03179 -0.03168 -1.53380 D70 -3.11887 0.00063 0.00000 -0.01228 -0.01196 -3.13082 D71 0.04489 -0.00007 0.00000 -0.02056 -0.02066 0.02423 D72 1.53622 -0.00208 0.00000 -0.03186 -0.03205 1.50417 D73 3.11523 -0.00124 0.00000 -0.02888 -0.02924 3.08599 D74 -0.03412 -0.00078 0.00000 -0.01938 -0.01960 -0.05373 D75 -2.19742 0.00453 0.00000 0.06416 0.06478 -2.13263 D76 -0.61841 0.00537 0.00000 0.06714 0.06760 -0.55081 D77 2.51542 0.00583 0.00000 0.07664 0.07723 2.59266 D78 1.64544 -0.00145 0.00000 0.00010 -0.00006 1.64537 D79 -0.06607 -0.00041 0.00000 0.00809 0.00821 -0.05786 D80 3.09289 -0.00096 0.00000 0.00175 0.00149 3.09437 D81 -1.26337 0.00219 0.00000 0.00769 0.00818 -1.25519 D82 0.06223 0.00075 0.00000 0.00630 0.00632 0.06855 D83 -3.08546 0.00112 0.00000 0.01377 0.01389 -3.07157 D84 0.16354 0.00029 0.00000 0.10801 0.10583 0.26936 D85 -2.01674 -0.00046 0.00000 0.12710 0.12695 -1.88979 D86 2.21796 -0.00035 0.00000 0.12883 0.12812 2.34608 D87 -1.90563 0.00066 0.00000 0.13270 0.13123 -1.77440 D88 2.19728 -0.00009 0.00000 0.15179 0.15235 2.34963 D89 0.14879 0.00002 0.00000 0.15352 0.15353 0.30232 D90 2.33141 0.00121 0.00000 0.13630 0.13422 2.46563 D91 0.15113 0.00046 0.00000 0.15539 0.15534 0.30647 D92 -1.89736 0.00056 0.00000 0.15712 0.15652 -1.74084 Item Value Threshold Converged? Maximum Force 0.020046 0.000450 NO RMS Force 0.003160 0.000300 NO Maximum Displacement 0.454641 0.001800 NO RMS Displacement 0.091072 0.001200 NO Predicted change in Energy=-1.799433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519009 -1.164521 1.427204 2 1 0 0.443347 -2.260731 1.336222 3 6 0 0.656790 1.497035 1.103551 4 1 0 0.648218 2.574309 0.863439 5 6 0 -0.540046 -0.437919 1.843392 6 1 0 -1.508250 -0.911753 2.058308 7 6 0 -0.438401 0.971096 1.762794 8 1 0 -1.293206 1.607023 2.038643 9 6 0 -0.180130 -0.727190 -0.741232 10 1 0 0.458028 -1.432484 -1.274898 11 6 0 -0.121120 0.663770 -0.849300 12 1 0 0.567464 1.216866 -1.489554 13 6 0 -1.602795 -1.084462 -0.447477 14 8 0 -2.206347 -2.127244 -0.251260 15 6 0 -1.496450 1.190701 -0.600715 16 8 0 -1.995869 2.301701 -0.524809 17 8 0 -2.373035 0.099172 -0.417431 18 6 0 1.904141 -0.628278 1.524099 19 1 0 2.203685 -0.724336 2.607485 20 1 0 2.623620 -1.250306 0.932610 21 6 0 1.993614 0.845851 1.133322 22 1 0 2.507674 0.967285 0.143422 23 1 0 2.620694 1.389904 1.894250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102578 0.000000 3 C 2.684700 3.771007 0.000000 4 H 3.783302 4.862417 1.103742 0.000000 5 C 1.350097 2.132353 2.392452 3.383164 0.000000 6 H 2.138216 2.479896 3.376569 4.269742 1.099148 7 C 2.364342 3.377003 1.382265 2.135386 1.414974 8 H 3.367408 4.297503 2.165404 2.466956 2.187958 9 C 2.319950 2.656367 3.008461 3.763114 2.625548 10 H 2.716040 2.739371 3.778705 4.545663 3.421849 11 C 2.989127 3.694297 2.261217 2.678716 2.939355 12 H 3.765744 4.482643 2.609726 2.717674 3.882451 13 C 2.832471 2.958359 3.765042 4.491344 2.606825 14 O 3.342401 3.091731 4.813363 5.612103 3.165114 15 C 3.704267 4.407597 2.763115 2.942400 3.088814 16 O 4.706342 5.498090 3.214910 2.998791 3.902988 17 O 3.655614 4.071418 3.667049 4.110341 2.959668 18 C 1.488467 2.198662 2.499941 3.502910 2.472294 19 H 2.103558 2.659963 3.096641 4.042552 2.862504 20 H 2.163647 2.436688 3.383124 4.305192 3.390912 21 C 2.510462 3.477836 1.487288 2.206920 2.927746 22 H 3.185511 4.013017 2.151338 2.560962 3.762060 23 H 3.340703 4.287116 2.119812 2.521120 3.651548 6 7 8 9 10 6 H 0.000000 7 C 2.185641 0.000000 8 H 2.528016 1.100539 0.000000 9 C 3.104093 3.036615 3.796735 0.000000 10 H 3.904827 3.975973 4.825451 1.090635 0.000000 11 C 3.586166 2.649180 3.256336 1.396399 2.216038 12 H 4.628923 3.413201 4.007803 2.213196 2.660284 13 C 2.513508 3.235187 3.677055 1.495965 2.247829 14 O 2.701640 4.096554 4.474621 2.511131 2.937588 15 C 3.389816 2.598821 2.679709 2.330397 3.340001 16 O 4.151692 3.070724 2.747289 3.538068 4.530826 17 O 2.810534 3.042440 3.077653 2.365703 3.331086 18 C 3.465567 2.846486 3.935017 3.079886 3.251519 19 H 3.757018 3.250940 4.241116 4.110534 4.315285 20 H 4.295832 3.872959 4.972843 3.307025 3.097752 21 C 4.025894 2.515277 3.493161 3.273159 3.653540 22 H 4.829619 3.361806 4.295092 3.298204 3.459996 23 H 4.729981 3.090428 3.922576 4.390042 4.763035 11 12 13 14 15 11 C 0.000000 12 H 1.090866 0.000000 13 C 2.326615 3.330474 0.000000 14 O 3.534909 4.517795 1.220725 0.000000 15 C 1.493648 2.247323 2.282796 3.410987 0.000000 16 O 2.510537 2.945891 3.409778 4.442373 1.220451 17 O 2.361441 3.323435 1.412501 2.238822 1.411889 18 C 3.376994 3.778011 4.048928 4.721749 4.403128 19 H 4.391003 4.819877 4.894055 5.439573 5.258413 20 H 3.791106 4.022635 4.449127 5.049669 5.028377 21 C 2.904486 3.008494 4.377121 5.328792 3.912333 22 H 2.826335 2.548198 4.631931 5.652776 4.078806 23 H 3.946122 3.961796 5.426236 6.346170 4.818237 16 17 18 19 20 16 O 0.000000 17 O 2.237168 0.000000 18 C 5.290830 4.753205 0.000000 19 H 6.050158 5.547490 1.128130 0.000000 20 H 6.006705 5.348856 1.120012 1.805047 0.000000 21 C 4.559043 4.693611 1.527668 2.163972 2.197969 22 H 4.744375 4.988937 2.194617 3.004263 2.356687 23 H 5.291113 5.652184 2.173366 2.269936 2.809888 21 22 23 21 C 0.000000 22 H 1.122010 0.000000 23 H 1.126160 1.804656 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 -1.260032 -1.368973 -0.333987 2 1 0 -1.098260 -2.450382 -0.192341 3 6 0 -1.349536 1.312088 -0.226679 4 1 0 -1.276792 2.408213 -0.119602 5 6 0 -0.569499 -0.691575 -1.275825 6 1 0 0.195436 -1.187550 -1.889837 7 6 0 -0.685823 0.718586 -1.283986 8 1 0 -0.101771 1.320671 -1.996421 9 6 0 0.378345 -0.714587 1.172555 10 1 0 0.111539 -1.359969 2.010279 11 6 0 0.313418 0.680297 1.169217 12 1 0 -0.005275 1.297749 2.010155 13 6 0 1.497002 -1.103915 0.258804 14 8 0 1.978989 -2.162947 -0.110399 15 6 0 1.370847 1.175294 0.237656 16 8 0 1.718426 2.271359 -0.171407 17 8 0 2.100080 0.068332 -0.248437 18 6 0 -2.543069 -0.841578 0.205647 19 1 0 -3.323898 -1.046857 -0.582290 20 1 0 -2.856953 -1.398001 1.125591 21 6 0 -2.501944 0.664975 0.455396 22 1 0 -2.478771 0.888216 1.554729 23 1 0 -3.443480 1.130277 0.048898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857210 0.8783398 0.6578078 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 470.7691440611 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003550 0.002045 0.007324 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) = -0.416447421611E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.024610277 -0.029520273 0.006840947 2 1 -0.000154322 -0.001055962 -0.002658079 3 6 -0.001694735 0.012205743 0.022399728 4 1 0.001196802 -0.000665924 -0.003803474 5 6 -0.015169378 0.009339438 0.011372179 6 1 -0.002807058 0.000704257 0.003407099 7 6 0.006902990 0.010032115 -0.004972699 8 1 -0.000794178 -0.000454314 -0.000645986 9 6 -0.010952885 0.017638478 -0.018197688 10 1 0.005773367 -0.002683404 0.011052521 11 6 -0.009725790 -0.017365073 -0.018185278 12 1 0.005992683 0.004032658 0.009221307 13 6 0.001973294 0.001353673 -0.000168501 14 8 0.000008347 0.000624749 -0.001696122 15 6 -0.000907441 -0.001984644 -0.000210367 16 8 -0.000528290 0.000026505 -0.002476262 17 8 0.002956843 -0.000696681 0.000943580 18 6 -0.000856480 0.005637471 -0.005020029 19 1 0.000772373 -0.001289660 -0.000681606 20 1 -0.000991455 0.001620956 -0.001637582 21 6 -0.004681747 -0.006424784 -0.004193347 22 1 -0.000695571 -0.000859035 0.000016918 23 1 -0.000227647 -0.000216289 -0.000707260 ------------------------------------------------------------------- Cartesian Forces: Max 0.029520273 RMS 0.008350690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022740782 RMS 0.003103454 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 --- -0.22259 -0.00389 0.00482 0.00740 0.00831 Eigenvalues --- 0.01113 0.01186 0.01585 0.01673 0.01742 Eigenvalues --- 0.02021 0.02086 0.02360 0.02778 0.02912 Eigenvalues --- 0.03140 0.03278 0.03579 0.03708 0.04063 Eigenvalues --- 0.04100 0.04385 0.04480 0.04860 0.04993 Eigenvalues --- 0.05432 0.05844 0.06368 0.07046 0.07347 Eigenvalues --- 0.07482 0.07874 0.08373 0.09312 0.09957 Eigenvalues --- 0.11143 0.11572 0.14556 0.15531 0.17442 Eigenvalues --- 0.22613 0.26006 0.26618 0.27773 0.30147 Eigenvalues --- 0.31625 0.31915 0.32139 0.32273 0.32345 Eigenvalues --- 0.32607 0.33138 0.34751 0.35133 0.36428 Eigenvalues --- 0.36761 0.38381 0.39044 0.41848 0.50417 Eigenvalues --- 0.67404 1.18335 1.19143 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.52679 -0.31074 -0.23728 0.20740 0.19352 A6 D28 D39 D41 R2 1 -0.17705 -0.16523 0.15741 -0.14692 0.13513 RFO step: Lambda0=5.065526258D-04 Lambda=-1.98043680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.06865372 RMS(Int)= 0.00296347 Iteration 2 RMS(Cart)= 0.00334513 RMS(Int)= 0.00064651 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00064648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 0.00128 0.00000 -0.00279 -0.00279 2.08078 R2 2.55131 0.02274 0.00000 0.09569 0.09671 2.64802 R3 4.38407 0.00640 0.00000 -0.07472 -0.07498 4.30909 R4 2.81280 -0.00192 0.00000 -0.01901 -0.01957 2.79322 R5 2.08577 0.00017 0.00000 -0.00140 -0.00140 2.08437 R6 2.61210 -0.00570 0.00000 -0.01657 -0.01621 2.59590 R7 2.81057 0.00111 0.00000 0.00754 0.00759 2.81816 R8 2.07709 0.00056 0.00000 -0.00082 -0.00047 2.07662 R9 2.67391 0.00851 0.00000 0.00759 0.00835 2.68226 R10 4.74984 0.00691 0.00000 0.14653 0.14644 4.89628 R11 2.07972 0.00019 0.00000 0.00073 0.00073 2.08045 R12 4.91106 0.00835 0.00000 0.09565 0.09586 5.00692 R13 2.06100 -0.00029 0.00000 -0.00307 -0.00307 2.05793 R14 2.63881 -0.00885 0.00000 -0.01492 -0.01449 2.62432 R15 2.82696 -0.00014 0.00000 -0.00968 -0.01019 2.81678 R16 2.06144 0.00042 0.00000 -0.00110 -0.00110 2.06033 R17 2.82259 -0.00019 0.00000 0.00164 0.00160 2.82419 R18 2.30684 -0.00081 0.00000 -0.00057 -0.00057 2.30627 R19 2.66924 -0.00185 0.00000 -0.00992 -0.01061 2.65863 R20 2.30632 0.00009 0.00000 -0.00095 -0.00095 2.30537 R21 2.66808 -0.00243 0.00000 -0.00575 -0.00608 2.66200 R22 2.13186 -0.00034 0.00000 0.00052 0.00052 2.13238 R23 2.11652 -0.00067 0.00000 0.00001 0.00001 2.11652 R24 2.88687 -0.00076 0.00000 -0.01845 -0.01893 2.86795 R25 2.12029 -0.00043 0.00000 0.00350 0.00350 2.12379 R26 2.12813 -0.00071 0.00000 -0.00329 -0.00329 2.12484 A1 2.10213 0.00195 0.00000 0.00014 0.00023 2.10236 A2 1.66053 -0.00012 0.00000 0.00616 0.00701 1.66753 A3 2.01243 0.00249 0.00000 0.04139 0.04142 2.05385 A4 1.52106 -0.00184 0.00000 0.02749 0.02661 1.54767 A5 2.11299 -0.00300 0.00000 -0.03295 -0.03321 2.07977 A6 1.84769 -0.00200 0.00000 -0.06109 -0.06152 1.78617 A7 2.05892 0.00160 0.00000 0.06088 0.06145 2.12037 A8 2.02491 -0.00056 0.00000 -0.03829 -0.03935 1.98556 A9 2.13651 0.00069 0.00000 -0.00091 -0.00244 2.13407 A10 2.11677 -0.00046 0.00000 -0.01553 -0.01451 2.10225 A11 2.05106 -0.00147 0.00000 0.01059 0.01005 2.06111 A12 2.09866 0.00152 0.00000 0.00347 0.00290 2.10157 A13 1.43824 -0.00081 0.00000 -0.04305 -0.04220 1.39603 A14 2.05214 0.00099 0.00000 0.00630 0.00549 2.05763 A15 2.11190 0.00000 0.00000 -0.00061 0.00001 2.11191 A16 1.42698 0.00124 0.00000 -0.04784 -0.04715 1.37982 A17 2.10056 -0.00084 0.00000 -0.00812 -0.00807 2.09248 A18 1.67770 -0.00324 0.00000 -0.01024 -0.01027 1.66743 A19 1.43327 0.00255 0.00000 0.04492 0.04437 1.47764 A20 1.73060 -0.00682 0.00000 -0.12018 -0.11912 1.61147 A21 1.82077 0.00408 0.00000 0.03951 0.03976 1.86052 A22 1.62886 0.00018 0.00000 0.00057 -0.00035 1.62851 A23 2.19145 0.00023 0.00000 0.02441 0.02297 2.21443 A24 2.09220 0.00205 0.00000 0.02003 0.01668 2.10888 A25 1.86845 -0.00044 0.00000 0.00550 0.00546 1.87391 A26 2.18603 0.00011 0.00000 0.03208 0.03080 2.21682 A27 1.87509 0.00213 0.00000 -0.00424 -0.00467 1.87042 A28 2.09444 0.00003 0.00000 0.01387 0.01209 2.10653 A29 1.71487 0.00270 0.00000 -0.00398 -0.00444 1.71043 A30 1.48775 -0.00121 0.00000 0.00329 0.00345 1.49120 A31 1.51249 -0.00060 0.00000 0.00015 0.00038 1.51287 A32 2.35430 0.00031 0.00000 -0.00044 -0.00070 2.35361 A33 1.89931 0.00010 0.00000 0.00021 0.00051 1.89982 A34 2.02951 -0.00042 0.00000 0.00024 0.00019 2.02969 A35 1.31468 0.00255 0.00000 -0.00710 -0.00701 1.30767 A36 1.75886 -0.00207 0.00000 0.00279 0.00265 1.76151 A37 1.64023 0.00106 0.00000 -0.00463 -0.00442 1.63581 A38 2.35787 0.00065 0.00000 -0.00099 -0.00098 2.35688 A39 1.89710 -0.00130 0.00000 0.00004 0.00026 1.89736 A40 2.02821 0.00064 0.00000 0.00094 0.00067 2.02889 A41 1.88233 -0.00057 0.00000 -0.00072 -0.00085 1.88148 A42 1.85347 0.00083 0.00000 0.00120 0.00161 1.85508 A43 1.94263 -0.00070 0.00000 0.00760 0.00750 1.95013 A44 1.96653 0.00010 0.00000 -0.00347 -0.00405 1.96249 A45 1.86430 0.00017 0.00000 -0.00122 -0.00130 1.86300 A46 1.88837 -0.00074 0.00000 0.00655 0.00609 1.89447 A47 1.94249 0.00036 0.00000 -0.00994 -0.00914 1.93336 A48 1.95516 0.00602 0.00000 0.03095 0.02977 1.98493 A49 1.92491 -0.00149 0.00000 -0.02845 -0.02771 1.89721 A50 1.87811 -0.00211 0.00000 0.01180 0.01160 1.88972 A51 1.93580 -0.00286 0.00000 -0.01450 -0.01338 1.92241 A52 1.90281 -0.00076 0.00000 -0.00126 -0.00207 1.90074 A53 1.86369 0.00100 0.00000 0.00122 0.00112 1.86481 D1 -0.04632 0.00064 0.00000 0.01380 0.01375 -0.03257 D2 -2.99297 0.00281 0.00000 0.02179 0.02210 -2.97087 D3 1.59936 -0.00059 0.00000 0.03705 0.03750 1.63687 D4 -1.34728 0.00158 0.00000 0.04503 0.04585 -1.30144 D5 -2.81927 -0.00447 0.00000 -0.02212 -0.02223 -2.84150 D6 0.51727 -0.00229 0.00000 -0.01414 -0.01389 0.50338 D7 -0.83847 -0.00014 0.00000 -0.03997 -0.04055 -0.87901 D8 -3.11569 0.00108 0.00000 -0.02737 -0.02713 3.14037 D9 1.27304 0.00089 0.00000 -0.03907 -0.03895 1.23410 D10 -2.93851 -0.00196 0.00000 -0.04214 -0.04319 -2.98169 D11 1.06746 -0.00074 0.00000 -0.02954 -0.02977 1.03769 D12 -0.82700 -0.00093 0.00000 -0.04124 -0.04158 -0.86858 D13 1.22355 0.00197 0.00000 -0.00891 -0.00941 1.21415 D14 -1.05367 0.00319 0.00000 0.00369 0.00401 -1.04966 D15 -2.94812 0.00300 0.00000 -0.00801 -0.00780 -2.95593 D16 -1.44792 -0.00027 0.00000 -0.04924 -0.04965 -1.49757 D17 0.57473 0.00006 0.00000 -0.04610 -0.04640 0.52833 D18 2.77092 0.00006 0.00000 -0.05605 -0.05583 2.71509 D19 1.34288 0.00456 0.00000 -0.02234 -0.02233 1.32055 D20 -2.91766 0.00488 0.00000 -0.01921 -0.01908 -2.93674 D21 -0.72147 0.00489 0.00000 -0.02915 -0.02851 -0.74998 D22 3.02477 -0.00003 0.00000 -0.03942 -0.03832 2.98645 D23 -1.23577 0.00030 0.00000 -0.03629 -0.03507 -1.27084 D24 0.96042 0.00030 0.00000 -0.04623 -0.04450 0.91593 D25 2.93759 0.00012 0.00000 0.00879 0.00712 2.94470 D26 0.00126 -0.00063 0.00000 0.02298 0.02170 0.02297 D27 1.32078 0.00327 0.00000 0.04587 0.04427 1.36505 D28 -0.59252 0.00510 0.00000 0.06530 0.06465 -0.52787 D29 2.75434 0.00436 0.00000 0.07949 0.07924 2.83358 D30 -2.20933 0.00826 0.00000 0.10238 0.10181 -2.10752 D31 3.10489 0.00363 0.00000 -0.02669 -0.02874 3.07615 D32 -1.01305 0.00315 0.00000 -0.04421 -0.04562 -1.05867 D33 1.01366 0.00235 0.00000 -0.05128 -0.05264 0.96103 D34 0.34479 -0.00171 0.00000 -0.10254 -0.10262 0.24218 D35 2.51004 -0.00219 0.00000 -0.12006 -0.11950 2.39054 D36 -1.74643 -0.00299 0.00000 -0.12712 -0.12651 -1.87295 D37 -1.27596 0.00302 0.00000 0.03595 0.03587 -1.24009 D38 1.66543 0.00045 0.00000 0.02845 0.02805 1.69348 D39 0.14669 -0.00209 0.00000 0.00166 0.00122 0.14791 D40 3.08441 -0.00125 0.00000 -0.01153 -0.01223 3.07219 D41 1.61071 -0.00230 0.00000 -0.05731 -0.05722 1.55349 D42 -2.80207 0.00029 0.00000 0.01179 0.01160 -2.79047 D43 0.13565 0.00113 0.00000 -0.00139 -0.00185 0.13380 D44 -1.33805 0.00008 0.00000 -0.04718 -0.04684 -1.38489 D45 0.20668 -0.00084 0.00000 -0.01025 -0.00976 0.19692 D46 2.55785 -0.00061 0.00000 -0.01040 -0.01017 2.54768 D47 -1.68784 -0.00083 0.00000 -0.01053 -0.01039 -1.69823 D48 0.73378 0.00174 0.00000 -0.00972 -0.00927 0.72451 D49 -1.60610 0.00066 0.00000 -0.00810 -0.00770 -1.61380 D50 2.62392 0.00010 0.00000 -0.00841 -0.00775 2.61617 D51 -1.30933 0.00033 0.00000 -0.01496 -0.01494 -1.32427 D52 2.63398 -0.00075 0.00000 -0.01335 -0.01336 2.62062 D53 0.58081 -0.00131 0.00000 -0.01366 -0.01342 0.56740 D54 2.88152 0.00075 0.00000 -0.00975 -0.00985 2.87166 D55 0.54164 -0.00033 0.00000 -0.00814 -0.00828 0.53336 D56 -1.51153 -0.00089 0.00000 -0.00844 -0.00833 -1.51986 D57 1.97497 -0.00511 0.00000 -0.09438 -0.09458 1.88040 D58 -1.69478 -0.00070 0.00000 -0.01316 -0.01278 -1.70756 D59 0.00962 0.00042 0.00000 0.01987 0.01963 0.02925 D60 2.62306 0.00483 0.00000 0.10108 0.10142 2.72448 D61 -2.59597 -0.00364 0.00000 -0.07842 -0.07907 -2.67505 D62 0.01746 0.00077 0.00000 0.00279 0.00272 0.02019 D63 0.31769 0.00389 0.00000 0.03454 0.03450 0.35218 D64 -1.27933 0.00286 0.00000 0.03391 0.03415 -1.24519 D65 1.87572 0.00419 0.00000 0.03338 0.03346 1.90919 D66 2.10743 -0.00358 0.00000 -0.10179 -0.10245 2.00499 D67 0.51041 -0.00461 0.00000 -0.10242 -0.10279 0.40762 D68 -2.61771 -0.00329 0.00000 -0.10295 -0.10348 -2.72119 D69 -1.53380 -0.00041 0.00000 -0.00822 -0.00833 -1.54214 D70 -3.13082 -0.00144 0.00000 -0.00885 -0.00868 -3.13950 D71 0.02423 -0.00012 0.00000 -0.00938 -0.00937 0.01487 D72 1.50417 0.00118 0.00000 -0.00279 -0.00251 1.50165 D73 3.08599 0.00059 0.00000 -0.00562 -0.00545 3.08054 D74 -0.05373 -0.00118 0.00000 0.00469 0.00478 -0.04895 D75 -2.13263 0.00530 0.00000 0.08031 0.08024 -2.05239 D76 -0.55081 0.00470 0.00000 0.07748 0.07730 -0.47351 D77 2.59266 0.00293 0.00000 0.08779 0.08753 2.68019 D78 1.64537 0.00203 0.00000 0.00812 0.00770 1.65308 D79 -0.05786 -0.00062 0.00000 0.01227 0.01228 -0.04559 D80 3.09437 0.00043 0.00000 0.01186 0.01174 3.10611 D81 -1.25519 -0.00206 0.00000 -0.00152 -0.00172 -1.25692 D82 0.06855 0.00100 0.00000 -0.01054 -0.01059 0.05795 D83 -3.07157 -0.00040 0.00000 -0.00243 -0.00253 -3.07410 D84 0.26936 0.00068 0.00000 0.09737 0.09792 0.36729 D85 -1.88979 0.00036 0.00000 0.12259 0.12256 -1.76723 D86 2.34608 0.00127 0.00000 0.13035 0.13016 2.47624 D87 -1.77440 0.00008 0.00000 0.09374 0.09444 -1.67996 D88 2.34963 -0.00025 0.00000 0.11896 0.11907 2.46871 D89 0.30232 0.00067 0.00000 0.12672 0.12667 0.42899 D90 2.46563 0.00012 0.00000 0.09690 0.09755 2.56318 D91 0.30647 -0.00021 0.00000 0.12212 0.12219 0.42866 D92 -1.74084 0.00071 0.00000 0.12988 0.12979 -1.61105 Item Value Threshold Converged? Maximum Force 0.022741 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.375913 0.001800 NO RMS Displacement 0.069071 0.001200 NO Predicted change in Energy=-1.163476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504759 -1.198445 1.429677 2 1 0 0.403277 -2.289086 1.317298 3 6 0 0.608551 1.512206 1.140536 4 1 0 0.658479 2.584750 0.888011 5 6 0 -0.570653 -0.429073 1.893490 6 1 0 -1.536301 -0.901673 2.120994 7 6 0 -0.461899 0.984264 1.820562 8 1 0 -1.313998 1.616027 2.115248 9 6 0 -0.125740 -0.697599 -0.703690 10 1 0 0.578171 -1.412665 -1.126933 11 6 0 -0.078054 0.685673 -0.817104 12 1 0 0.656034 1.274157 -1.368025 13 6 0 -1.547542 -1.075623 -0.464137 14 8 0 -2.141325 -2.128113 -0.293476 15 6 0 -1.470167 1.192613 -0.620768 16 8 0 -1.987014 2.296217 -0.564107 17 8 0 -2.333299 0.091369 -0.457606 18 6 0 1.871430 -0.639171 1.494711 19 1 0 2.188180 -0.702486 2.575897 20 1 0 2.600081 -1.255433 0.908432 21 6 0 1.923962 0.814137 1.060659 22 1 0 2.308749 0.889884 0.007444 23 1 0 2.654956 1.363559 1.714949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101102 0.000000 3 C 2.728004 3.810933 0.000000 4 H 3.824866 4.899357 1.103002 0.000000 5 C 1.401273 2.177196 2.392912 3.406595 0.000000 6 H 2.175297 2.516506 3.374685 4.300285 1.098901 7 C 2.418975 3.422956 1.373689 2.164822 1.419390 8 H 3.420400 4.340008 2.158017 2.516983 2.187276 9 C 2.280270 2.626230 2.970452 3.731263 2.648660 10 H 2.566619 2.602493 3.700973 4.477250 3.377899 11 C 2.989582 3.692769 2.233145 2.656388 2.971975 12 H 3.736814 4.468954 2.520277 2.609091 3.878561 13 C 2.795274 2.907180 3.731028 4.482540 2.632631 14 O 3.291702 3.015876 4.782273 5.607664 3.183798 15 C 3.717771 4.403195 2.743246 2.957295 3.124178 16 O 4.732523 5.502561 3.202723 3.031589 3.933582 17 O 3.644178 4.038032 3.636938 4.120482 2.984198 18 C 1.478109 2.215665 2.519668 3.497571 2.483331 19 H 2.096116 2.699491 3.075768 3.999358 2.855099 20 H 2.159935 2.462024 3.417586 4.303167 3.421515 21 C 2.490140 3.465306 1.491304 2.183191 2.909000 22 H 3.104553 3.930954 2.135850 2.524155 3.686160 23 H 3.356872 4.309292 2.130686 2.482147 3.694585 6 7 8 9 10 6 H 0.000000 7 C 2.191200 0.000000 8 H 2.527502 1.100925 0.000000 9 C 3.163885 3.051805 3.835523 0.000000 10 H 3.909109 3.938876 4.823382 1.089011 0.000000 11 C 3.643977 2.682122 3.315389 1.388732 2.220280 12 H 4.659809 3.391298 4.016353 2.222686 2.698740 13 C 2.591001 3.262148 3.735338 1.490574 2.252011 14 O 2.774865 4.120258 4.528246 2.505441 2.932947 15 C 3.450749 2.649549 2.772986 2.321048 3.352516 16 O 4.199930 3.119911 2.845093 3.527996 4.544529 17 O 2.875851 3.080495 3.159610 2.357190 3.344664 18 C 3.474732 2.861144 3.951953 2.970702 3.023876 19 H 3.757442 3.230878 4.225275 4.013719 4.099687 20 H 4.324940 3.901788 5.002170 3.215621 2.873248 21 C 4.005213 2.509727 3.498510 3.098314 3.399317 22 H 4.739323 3.312521 4.253754 2.992081 3.095714 23 H 4.781504 3.141624 3.997071 4.222612 4.482939 11 12 13 14 15 11 C 0.000000 12 H 1.090281 0.000000 13 C 2.320807 3.345778 0.000000 14 O 3.528266 4.533797 1.220425 0.000000 15 C 1.494495 2.255166 2.274954 3.403645 0.000000 16 O 2.510376 2.945605 3.401828 4.435284 1.219951 17 O 2.359781 3.341252 1.406886 2.233807 1.408672 18 C 3.301544 3.651475 3.964460 4.638617 4.358550 19 H 4.309902 4.670022 4.830803 5.386124 5.214746 20 H 3.730654 3.919235 4.372534 4.968610 4.989821 21 C 2.747829 2.778086 4.236453 5.197795 3.806646 22 H 2.533459 2.184272 4.353917 5.385353 3.842721 23 H 3.786841 3.675378 5.325318 6.263374 4.743568 16 17 18 19 20 16 O 0.000000 17 O 2.234415 0.000000 18 C 5.267146 4.693078 0.000000 19 H 6.023627 5.502374 1.128407 0.000000 20 H 5.985318 5.293220 1.120016 1.804398 0.000000 21 C 4.486887 4.577313 1.517652 2.160070 2.182529 22 H 4.556097 4.733129 2.177435 3.024422 2.345004 23 H 5.254696 5.587589 2.161792 2.286405 2.740912 21 22 23 21 C 0.000000 22 H 1.123859 0.000000 23 H 1.124416 1.805491 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 -1.282005 -1.370374 -0.342088 2 1 0 -1.112816 -2.449461 -0.202905 3 6 0 -1.292428 1.356650 -0.269717 4 1 0 -1.235948 2.447599 -0.117227 5 6 0 -0.594949 -0.666615 -1.340207 6 1 0 0.142572 -1.177595 -1.974673 7 6 0 -0.686344 0.749828 -1.342774 8 1 0 -0.106466 1.335704 -2.072518 9 6 0 0.309127 -0.703826 1.149102 10 1 0 -0.076480 -1.364965 1.923793 11 6 0 0.291514 0.684786 1.153893 12 1 0 -0.087582 1.333678 1.943790 13 6 0 1.434812 -1.131478 0.270605 14 8 0 1.890876 -2.207249 -0.081760 15 6 0 1.392131 1.143005 0.252676 16 8 0 1.787429 2.226374 -0.145233 17 8 0 2.087064 0.013483 -0.222304 18 6 0 -2.514643 -0.789240 0.230356 19 1 0 -3.323050 -0.937326 -0.542853 20 1 0 -2.843425 -1.337569 1.149961 21 6 0 -2.379537 0.696486 0.508977 22 1 0 -2.194784 0.869742 1.603924 23 1 0 -3.351041 1.204001 0.258138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2710192 0.8979829 0.6715625 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 471.9599241947 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000646 0.000281 0.012933 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) = -0.472414573550E-01 A.U. after 14 cycles NFock= 13 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 -0.026959195 0.008752915 0.020595169 2 1 -0.000320247 0.000749108 -0.000453265 3 6 0.011994583 0.007432145 0.015311124 4 1 -0.003542049 -0.000057038 -0.000893564 5 6 0.024999004 -0.014644231 -0.006944233 6 1 -0.000468953 0.000689339 0.002868426 7 6 -0.000388489 -0.004570583 -0.002255782 8 1 -0.000426009 -0.000588322 0.000355327 9 6 -0.003661121 0.006418537 -0.013770725 10 1 0.003653822 -0.001829460 0.006365436 11 6 -0.010609077 -0.006663488 -0.016205536 12 1 0.002810692 0.002328314 0.005116164 13 6 0.000424467 -0.002542455 -0.000965891 14 8 -0.000619055 -0.001428490 -0.000926704 15 6 0.001148400 0.001044167 -0.001702858 16 8 -0.000842340 0.001197150 -0.002291483 17 8 -0.001878103 0.000999458 0.001299099 18 6 0.001508735 0.001804401 -0.001003887 19 1 0.001385233 -0.000965613 -0.000086054 20 1 -0.000738659 0.000436528 -0.001649369 21 6 0.000186536 0.001362607 -0.003805904 22 1 0.002419312 -0.000364925 0.000807760 23 1 -0.000077490 0.000439936 0.000236749 ------------------------------------------------------------------- Cartesian Forces: Max 0.026959195 RMS 0.007045486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023911344 RMS 0.002957326 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 --- -0.21862 -0.00314 0.00430 0.00692 0.00829 Eigenvalues --- 0.01120 0.01202 0.01596 0.01664 0.01742 Eigenvalues --- 0.02021 0.02176 0.02457 0.02799 0.02897 Eigenvalues --- 0.03139 0.03481 0.03606 0.03699 0.04020 Eigenvalues --- 0.04096 0.04327 0.04488 0.04809 0.04934 Eigenvalues --- 0.05554 0.05795 0.06303 0.07038 0.07326 Eigenvalues --- 0.07433 0.07867 0.08471 0.09238 0.09902 Eigenvalues --- 0.11001 0.11510 0.14523 0.15267 0.17420 Eigenvalues --- 0.22654 0.26014 0.26499 0.28184 0.30382 Eigenvalues --- 0.31861 0.31996 0.32145 0.32281 0.32347 Eigenvalues --- 0.32750 0.33090 0.34914 0.36003 0.36476 Eigenvalues --- 0.36954 0.38571 0.39163 0.41855 0.50380 Eigenvalues --- 0.67356 1.18334 1.19146 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.51175 -0.30083 -0.25139 0.21262 0.19130 D28 A6 D39 D30 D41 1 -0.18023 -0.16656 0.15659 -0.13676 -0.13474 RFO step: Lambda0=2.727403138D-03 Lambda=-8.61527929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07210984 RMS(Int)= 0.00736278 Iteration 2 RMS(Cart)= 0.00722842 RMS(Int)= 0.00117277 Iteration 3 RMS(Cart)= 0.00006895 RMS(Int)= 0.00117078 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08078 -0.00067 0.00000 0.00132 0.00132 2.08210 R2 2.64802 -0.02391 0.00000 -0.03710 -0.03854 2.60948 R3 4.30909 0.00984 0.00000 -0.02929 -0.02998 4.27911 R4 2.79322 0.00687 0.00000 0.01114 0.00996 2.80318 R5 2.08437 -0.00001 0.00000 -0.00329 -0.00329 2.08108 R6 2.59590 0.00232 0.00000 0.00446 0.00570 2.60159 R7 2.81816 -0.00174 0.00000 0.00019 0.00123 2.81939 R8 2.07662 0.00122 0.00000 -0.00160 -0.00165 2.07497 R9 2.68226 0.00214 0.00000 -0.00141 -0.00125 2.68101 R10 4.89628 0.00117 0.00000 0.06430 0.06444 4.96072 R11 2.08045 0.00009 0.00000 -0.00025 -0.00025 2.08020 R12 5.00692 0.01291 0.00000 0.01384 0.01456 5.02148 R13 2.05793 0.00109 0.00000 -0.00304 -0.00304 2.05489 R14 2.62432 -0.00129 0.00000 -0.01613 -0.01678 2.60754 R15 2.81678 -0.00049 0.00000 0.00351 0.00394 2.82071 R16 2.06033 0.00056 0.00000 -0.00388 -0.00388 2.05645 R17 2.82419 -0.00319 0.00000 0.00714 0.00626 2.83044 R18 2.30627 0.00140 0.00000 -0.00065 -0.00065 2.30562 R19 2.65863 0.00051 0.00000 -0.00143 -0.00054 2.65809 R20 2.30537 0.00133 0.00000 -0.00077 -0.00077 2.30460 R21 2.66200 0.00129 0.00000 -0.00054 -0.00030 2.66170 R22 2.13238 0.00036 0.00000 -0.00182 -0.00182 2.13056 R23 2.11652 0.00014 0.00000 0.00269 0.00269 2.11921 R24 2.86795 0.00113 0.00000 0.00381 0.00357 2.87151 R25 2.12379 0.00005 0.00000 -0.00197 -0.00197 2.12182 R26 2.12484 0.00030 0.00000 0.00262 0.00262 2.12746 A1 2.10236 0.00129 0.00000 0.00646 0.00627 2.10863 A2 1.66753 -0.00230 0.00000 0.01505 0.01298 1.68052 A3 2.05385 -0.00024 0.00000 -0.03825 -0.03793 2.01592 A4 1.54767 0.00200 0.00000 0.03792 0.03934 1.58701 A5 2.07977 -0.00126 0.00000 0.04710 0.04578 2.12555 A6 1.78617 0.00104 0.00000 -0.09722 -0.09813 1.68804 A7 2.12037 -0.00215 0.00000 -0.01917 -0.01825 2.10212 A8 1.98556 0.00369 0.00000 0.02824 0.02975 2.01531 A9 2.13407 -0.00086 0.00000 -0.00227 -0.00493 2.12914 A10 2.10225 -0.00043 0.00000 0.00306 0.00356 2.10581 A11 2.06111 0.00209 0.00000 0.00146 -0.00085 2.06026 A12 2.10157 -0.00151 0.00000 -0.01096 -0.00979 2.09178 A13 1.39603 0.00269 0.00000 -0.01589 -0.01603 1.38001 A14 2.05763 0.00258 0.00000 0.01115 0.01044 2.06807 A15 2.11191 -0.00107 0.00000 0.00811 0.00898 2.12089 A16 1.37982 0.00697 0.00000 -0.01132 -0.01096 1.36886 A17 2.09248 -0.00065 0.00000 -0.01829 -0.01839 2.07410 A18 1.66743 -0.00153 0.00000 0.01958 0.01927 1.68671 A19 1.47764 -0.00177 0.00000 -0.00124 -0.00065 1.47699 A20 1.61147 -0.00009 0.00000 -0.05073 -0.05030 1.56118 A21 1.86052 0.00046 0.00000 0.00337 0.00297 1.86350 A22 1.62851 -0.00239 0.00000 -0.01727 -0.01771 1.61080 A23 2.21443 0.00032 0.00000 0.04352 0.04271 2.25714 A24 2.10888 -0.00075 0.00000 -0.01843 -0.01947 2.08941 A25 1.87391 0.00117 0.00000 0.00280 0.00251 1.87642 A26 2.21682 0.00061 0.00000 0.02845 0.02734 2.24417 A27 1.87042 0.00047 0.00000 0.00078 0.00146 1.87187 A28 2.10653 0.00080 0.00000 -0.00283 -0.00422 2.10231 A29 1.71043 -0.00169 0.00000 0.00394 0.00390 1.71433 A30 1.49120 -0.00034 0.00000 -0.00888 -0.00881 1.48239 A31 1.51287 0.00117 0.00000 0.00358 0.00345 1.51632 A32 2.35361 0.00136 0.00000 -0.00138 -0.00133 2.35228 A33 1.89982 -0.00176 0.00000 -0.00065 -0.00077 1.89905 A34 2.02969 0.00041 0.00000 0.00206 0.00213 2.03182 A35 1.30767 -0.00003 0.00000 -0.00202 -0.00238 1.30529 A36 1.76151 0.00105 0.00000 0.01394 0.01410 1.77561 A37 1.63581 0.00022 0.00000 -0.01214 -0.01199 1.62382 A38 2.35688 0.00137 0.00000 -0.00146 -0.00197 2.35492 A39 1.89736 -0.00039 0.00000 -0.00106 -0.00104 1.89632 A40 2.02889 -0.00097 0.00000 0.00256 0.00304 2.03193 A41 1.88148 0.00043 0.00000 -0.00132 -0.00168 1.87980 A42 1.85508 -0.00216 0.00000 0.00464 0.00641 1.86149 A43 1.95013 -0.00099 0.00000 -0.01913 -0.01659 1.93354 A44 1.96249 0.00532 0.00000 0.02397 0.01652 1.97900 A45 1.86300 0.00086 0.00000 -0.00014 -0.00121 1.86179 A46 1.89447 -0.00156 0.00000 0.00530 0.00699 1.90145 A47 1.93336 -0.00175 0.00000 -0.01425 -0.01172 1.92164 A48 1.98493 -0.00558 0.00000 0.01187 0.00690 1.99183 A49 1.89721 0.00219 0.00000 0.01256 0.01406 1.91127 A50 1.88972 0.00232 0.00000 -0.01304 -0.01144 1.87828 A51 1.92241 0.00184 0.00000 -0.00606 -0.00503 1.91739 A52 1.90074 0.00066 0.00000 -0.00264 -0.00105 1.89969 A53 1.86481 -0.00120 0.00000 -0.00378 -0.00439 1.86042 D1 -0.03257 0.00019 0.00000 -0.03291 -0.03216 -0.06473 D2 -2.97087 -0.00047 0.00000 0.00380 0.00483 -2.96604 D3 1.63687 -0.00126 0.00000 0.00710 0.00683 1.64369 D4 -1.30144 -0.00192 0.00000 0.04381 0.04382 -1.25762 D5 -2.84150 0.00094 0.00000 -0.07805 -0.07897 -2.92047 D6 0.50338 0.00028 0.00000 -0.04134 -0.04198 0.46140 D7 -0.87901 -0.00012 0.00000 0.02681 0.02684 -0.85218 D8 3.14037 -0.00057 0.00000 -0.00009 0.00036 3.14073 D9 1.23410 -0.00108 0.00000 0.00220 0.00317 1.23727 D10 -2.98169 -0.00155 0.00000 0.01610 0.01511 -2.96659 D11 1.03769 -0.00200 0.00000 -0.01079 -0.01137 1.02632 D12 -0.86858 -0.00251 0.00000 -0.00851 -0.00856 -0.87714 D13 1.21415 -0.00083 0.00000 -0.03189 -0.02972 1.18442 D14 -1.04966 -0.00128 0.00000 -0.05878 -0.05620 -1.10585 D15 -2.95593 -0.00179 0.00000 -0.05649 -0.05339 -3.00932 D16 -1.49757 0.00036 0.00000 0.13778 0.13854 -1.35904 D17 0.52833 -0.00039 0.00000 0.13039 0.13221 0.66053 D18 2.71509 0.00065 0.00000 0.11501 0.11627 2.83136 D19 1.32055 -0.00007 0.00000 0.18958 0.19038 1.51092 D20 -2.93674 -0.00082 0.00000 0.18219 0.18405 -2.75269 D21 -0.74998 0.00022 0.00000 0.16682 0.16811 -0.58187 D22 2.98645 0.00255 0.00000 0.19056 0.18759 -3.10914 D23 -1.27084 0.00179 0.00000 0.18317 0.18126 -1.08957 D24 0.91593 0.00284 0.00000 0.16779 0.16533 1.08126 D25 2.94470 0.00075 0.00000 -0.02386 -0.02308 2.92162 D26 0.02297 -0.00352 0.00000 -0.02650 -0.02614 -0.00318 D27 1.36505 -0.00068 0.00000 -0.03824 -0.03743 1.32762 D28 -0.52787 0.00398 0.00000 0.00657 0.00743 -0.52044 D29 2.83358 -0.00028 0.00000 0.00393 0.00437 2.83795 D30 -2.10752 0.00255 0.00000 -0.00781 -0.00692 -2.11444 D31 3.07615 -0.00047 0.00000 0.13840 0.13918 -3.06786 D32 -1.05867 -0.00031 0.00000 0.14812 0.14818 -0.91049 D33 0.96103 0.00067 0.00000 0.14333 0.14421 1.10524 D34 0.24218 -0.00252 0.00000 0.11794 0.11810 0.36027 D35 2.39054 -0.00237 0.00000 0.12766 0.12710 2.51764 D36 -1.87295 -0.00139 0.00000 0.12287 0.12313 -1.74982 D37 -1.24009 -0.00111 0.00000 0.02371 0.02450 -1.21559 D38 1.69348 -0.00001 0.00000 -0.01236 -0.01207 1.68141 D39 0.14791 -0.00453 0.00000 -0.04461 -0.04504 0.10287 D40 3.07219 -0.00037 0.00000 -0.03860 -0.03861 3.03358 D41 1.55349 0.00259 0.00000 -0.04711 -0.04716 1.50634 D42 -2.79047 -0.00532 0.00000 -0.00961 -0.00996 -2.80044 D43 0.13380 -0.00116 0.00000 -0.00359 -0.00353 0.13027 D44 -1.38489 0.00180 0.00000 -0.01211 -0.01208 -1.39697 D45 0.19692 -0.00290 0.00000 -0.00674 -0.00677 0.19014 D46 2.54768 -0.00161 0.00000 -0.00908 -0.00906 2.53862 D47 -1.69823 -0.00130 0.00000 -0.00649 -0.00641 -1.70464 D48 0.72451 0.00386 0.00000 0.01016 0.00883 0.73333 D49 -1.61380 0.00264 0.00000 0.01431 0.01349 -1.60031 D50 2.61617 0.00340 0.00000 0.01228 0.01100 2.62717 D51 -1.32427 0.00091 0.00000 0.00219 0.00161 -1.32265 D52 2.62062 -0.00031 0.00000 0.00634 0.00627 2.62689 D53 0.56740 0.00046 0.00000 0.00431 0.00379 0.57119 D54 2.87166 0.00160 0.00000 0.02169 0.02110 2.89277 D55 0.53336 0.00037 0.00000 0.02583 0.02576 0.55912 D56 -1.51986 0.00114 0.00000 0.02381 0.02328 -1.49658 D57 1.88040 -0.00017 0.00000 -0.05223 -0.05265 1.82775 D58 -1.70756 0.00445 0.00000 0.00743 0.00822 -1.69934 D59 0.02925 -0.00062 0.00000 -0.00924 -0.00837 0.02088 D60 2.72448 0.00400 0.00000 0.05042 0.05250 2.77698 D61 -2.67505 -0.00223 0.00000 -0.06910 -0.07027 -2.74532 D62 0.02019 0.00239 0.00000 -0.00944 -0.00940 0.01079 D63 0.35218 -0.00239 0.00000 -0.00243 -0.00301 0.34917 D64 -1.24519 -0.00045 0.00000 0.00647 0.00583 -1.23936 D65 1.90919 -0.00196 0.00000 0.00263 0.00189 1.91107 D66 2.00499 -0.00402 0.00000 -0.07415 -0.07326 1.93172 D67 0.40762 -0.00207 0.00000 -0.06524 -0.06443 0.34319 D68 -2.72119 -0.00358 0.00000 -0.06909 -0.06837 -2.78956 D69 -1.54214 -0.00224 0.00000 -0.00044 -0.00040 -1.54253 D70 -3.13950 -0.00029 0.00000 0.00847 0.00844 -3.13107 D71 0.01487 -0.00180 0.00000 0.00462 0.00450 0.01937 D72 1.50165 -0.00186 0.00000 -0.00232 -0.00224 1.49941 D73 3.08054 -0.00075 0.00000 0.01610 0.01613 3.09667 D74 -0.04895 -0.00220 0.00000 0.01133 0.01138 -0.03757 D75 -2.05239 0.00235 0.00000 0.06234 0.06225 -1.99014 D76 -0.47351 0.00347 0.00000 0.08076 0.08062 -0.39288 D77 2.68019 0.00202 0.00000 0.07599 0.07587 2.75607 D78 1.65308 -0.00095 0.00000 0.00794 0.00805 1.66113 D79 -0.04559 0.00042 0.00000 0.00256 0.00276 -0.04283 D80 3.10611 -0.00078 0.00000 -0.00046 -0.00034 3.10577 D81 -1.25692 0.00103 0.00000 -0.00231 -0.00210 -1.25902 D82 0.05795 0.00108 0.00000 -0.00846 -0.00859 0.04936 D83 -3.07410 -0.00008 0.00000 -0.01219 -0.01232 -3.08642 D84 0.36729 -0.00167 0.00000 -0.20062 -0.20095 0.16634 D85 -1.76723 -0.00193 0.00000 -0.22089 -0.22050 -1.98773 D86 2.47624 -0.00191 0.00000 -0.21133 -0.21176 2.26448 D87 -1.67996 -0.00115 0.00000 -0.22389 -0.22358 -1.90354 D88 2.46871 -0.00141 0.00000 -0.24415 -0.24312 2.22558 D89 0.42899 -0.00140 0.00000 -0.23459 -0.23439 0.19460 D90 2.56318 -0.00027 0.00000 -0.21878 -0.21957 2.34361 D91 0.42866 -0.00053 0.00000 -0.23905 -0.23912 0.18955 D92 -1.61105 -0.00052 0.00000 -0.22948 -0.23038 -1.84144 Item Value Threshold Converged? Maximum Force 0.023911 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.484185 0.001800 NO RMS Displacement 0.074534 0.001200 NO Predicted change in Energy=-5.350222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465802 -1.175981 1.466186 2 1 0 0.370090 -2.270244 1.380183 3 6 0 0.594123 1.528847 1.139120 4 1 0 0.604504 2.591344 0.849703 5 6 0 -0.582570 -0.408812 1.934359 6 1 0 -1.550688 -0.869158 2.172049 7 6 0 -0.480638 1.001534 1.818930 8 1 0 -1.348862 1.620718 2.091953 9 6 0 -0.100302 -0.708449 -0.675887 10 1 0 0.606909 -1.461179 -1.016021 11 6 0 -0.049085 0.663837 -0.810786 12 1 0 0.708325 1.269412 -1.304593 13 6 0 -1.526220 -1.084043 -0.444126 14 8 0 -2.118582 -2.133840 -0.255347 15 6 0 -1.446537 1.178396 -0.650229 16 8 0 -1.960961 2.284048 -0.636727 17 8 0 -2.312357 0.082073 -0.470404 18 6 0 1.850669 -0.648713 1.398709 19 1 0 2.316935 -0.835057 2.408166 20 1 0 2.459254 -1.223164 0.652212 21 6 0 1.915737 0.838152 1.092124 22 1 0 2.387764 0.999888 0.086264 23 1 0 2.587327 1.335881 1.846225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101802 0.000000 3 C 2.727550 3.813317 0.000000 4 H 3.819951 4.896059 1.101259 0.000000 5 C 1.380876 2.163238 2.402402 3.403904 0.000000 6 H 2.158383 2.505889 3.378992 4.285852 1.098029 7 C 2.400364 3.408925 1.376703 2.155094 1.418728 8 H 3.392066 4.312887 2.165992 2.510167 2.175093 9 C 2.264407 2.624480 2.963439 3.703081 2.671283 10 H 2.502518 2.540169 3.685790 4.461375 3.350683 11 C 2.972312 3.685768 2.228024 2.626725 2.995164 12 H 3.703509 4.455512 2.460098 2.529679 3.869581 13 C 2.761503 2.886376 3.718832 4.440996 2.646432 14 O 3.249649 2.981116 4.766401 5.564504 3.182746 15 C 3.698560 4.394977 2.736581 2.907402 3.153691 16 O 4.720511 5.499391 3.201940 2.980858 3.970132 17 O 3.612652 4.019153 3.623720 4.067825 3.002669 18 C 1.483381 2.195864 2.527462 3.514585 2.503024 19 H 2.104815 2.628063 3.188511 4.135390 2.968722 20 H 2.153748 2.447636 3.359964 4.246125 3.399966 21 C 2.509774 3.483407 1.491956 2.202676 2.916474 22 H 3.214425 4.054503 2.146032 2.509101 3.771310 23 H 3.309795 4.258811 2.123699 2.549673 3.619388 6 7 8 9 10 6 H 0.000000 7 C 2.183847 0.000000 8 H 2.499326 1.100792 0.000000 9 C 3.200029 3.048411 3.826860 0.000000 10 H 3.894805 3.909560 4.794020 1.087401 0.000000 11 C 3.674533 2.686202 3.321285 1.379852 2.233415 12 H 4.665154 3.352878 3.986472 2.227349 2.747669 13 C 2.625099 3.250276 3.711992 1.492658 2.240432 14 O 2.795385 4.100739 4.494329 2.506402 2.908505 15 C 3.488349 2.657252 2.779343 2.318014 3.364193 16 O 4.242671 3.141091 2.874086 3.524007 4.556813 17 O 2.909904 3.072727 3.140290 2.358037 3.346855 18 C 3.495123 2.887022 3.983454 2.848474 2.835129 19 H 3.874974 3.398041 4.423674 3.920516 3.878308 20 H 4.302890 3.866973 4.966112 2.929182 2.504163 21 C 4.012138 2.509493 3.502810 3.095521 3.382931 22 H 4.832726 3.351099 4.286093 3.112838 3.231613 23 H 4.700163 3.086251 3.954125 4.214698 4.465204 11 12 13 14 15 11 C 0.000000 12 H 1.088227 0.000000 13 C 2.317639 3.357432 0.000000 14 O 3.523965 4.546916 1.220084 0.000000 15 C 1.497805 2.253865 2.273204 3.402717 0.000000 16 O 2.512100 2.932681 3.401490 4.437120 1.219542 17 O 2.361505 3.351144 1.406602 2.234742 1.408511 18 C 3.195891 3.505994 3.871554 4.549336 4.290459 19 H 4.266894 4.560811 4.792432 5.334319 5.250856 20 H 3.463077 3.620466 4.135857 4.754953 4.766450 21 C 2.740799 2.718102 4.231071 5.188848 3.802163 22 H 2.618370 2.197189 4.465798 5.499464 3.908471 23 H 3.802896 3.669158 5.293676 6.212983 4.746487 16 17 18 19 20 16 O 0.000000 17 O 2.236031 0.000000 18 C 5.222319 4.621517 0.000000 19 H 6.107421 5.527896 1.127445 0.000000 20 H 5.787936 5.072690 1.121440 1.803955 0.000000 21 C 4.484231 4.570550 1.519539 2.166231 2.176685 22 H 4.591644 4.821141 2.174596 2.960282 2.295075 23 H 5.267922 5.562886 2.163689 2.258730 2.826797 21 22 23 21 C 0.000000 22 H 1.122819 0.000000 23 H 1.125804 1.802826 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 -1.257832 -1.363644 -0.377003 2 1 0 -1.101311 -2.445881 -0.241978 3 6 0 -1.283420 1.362663 -0.298717 4 1 0 -1.179000 2.448677 -0.148915 5 6 0 -0.601094 -0.673168 -1.376381 6 1 0 0.134702 -1.178706 -2.015680 7 6 0 -0.672141 0.743741 -1.365763 8 1 0 -0.070984 1.310947 -2.092832 9 6 0 0.281555 -0.698712 1.144736 10 1 0 -0.142800 -1.396031 1.863143 11 6 0 0.265257 0.681030 1.150790 12 1 0 -0.164820 1.351394 1.892331 13 6 0 1.415384 -1.130658 0.275322 14 8 0 1.865760 -2.208361 -0.077272 15 6 0 1.384569 1.142328 0.268880 16 8 0 1.793389 2.228069 -0.107039 17 8 0 2.078119 0.012489 -0.206888 18 6 0 -2.441665 -0.798243 0.315298 19 1 0 -3.341267 -1.072866 -0.306336 20 1 0 -2.584125 -1.280095 1.317871 21 6 0 -2.388176 0.712953 0.465038 22 1 0 -2.304332 0.985906 1.550943 23 1 0 -3.358830 1.149338 0.097841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626586 0.9092421 0.6789614 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 472.6586441031 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002043 0.001999 -0.000148 Ang= 0.33 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) = -0.511270777188E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.005728479 -0.002164103 0.015331186 2 1 -0.001564188 -0.000415847 0.000193813 3 6 0.005838241 0.003106785 0.019158896 4 1 -0.000545161 0.000801063 -0.000249110 5 6 0.014307270 -0.006023838 -0.004584315 6 1 -0.001260134 -0.000090716 0.004591844 7 6 0.002677922 0.001381805 -0.002920156 8 1 0.000248356 0.001002069 -0.000012298 9 6 -0.007235277 -0.001057848 -0.013682489 10 1 0.004901342 -0.000258319 0.003226174 11 6 -0.011235156 -0.001337163 -0.016463484 12 1 0.003152953 0.001462622 0.002072082 13 6 0.000061893 -0.001885075 -0.001819307 14 8 -0.000889066 -0.001603669 -0.000957715 15 6 0.001868083 -0.000217644 -0.002311184 16 8 -0.000806345 0.001303062 -0.001988744 17 8 -0.001927482 0.001535451 0.000990287 18 6 -0.001067132 0.001758269 0.001189349 19 1 0.000820622 -0.000390417 -0.000308764 20 1 -0.000779736 -0.000133075 -0.000634431 21 6 -0.001584424 0.002485150 -0.000999612 22 1 0.000958486 0.000300365 0.000236223 23 1 -0.000212589 0.000441073 -0.000058246 ------------------------------------------------------------------- Cartesian Forces: Max 0.019158896 RMS 0.005011497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015781796 RMS 0.002744611 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21215 -0.00267 0.00371 0.00650 0.00827 Eigenvalues --- 0.01120 0.01198 0.01580 0.01653 0.01815 Eigenvalues --- 0.02004 0.02195 0.02442 0.02800 0.02879 Eigenvalues --- 0.03136 0.03420 0.03606 0.03698 0.03995 Eigenvalues --- 0.04095 0.04189 0.04492 0.04656 0.04883 Eigenvalues --- 0.05471 0.05737 0.06249 0.07025 0.07319 Eigenvalues --- 0.07405 0.07861 0.08397 0.09178 0.09845 Eigenvalues --- 0.10957 0.11466 0.14514 0.15460 0.17429 Eigenvalues --- 0.22690 0.26010 0.26649 0.28216 0.30347 Eigenvalues --- 0.31864 0.32049 0.32137 0.32286 0.32347 Eigenvalues --- 0.32727 0.33065 0.34918 0.35900 0.36489 Eigenvalues --- 0.37007 0.38474 0.39198 0.41971 0.50312 Eigenvalues --- 0.67420 1.18332 1.19144 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.51348 0.29875 0.24873 -0.22024 -0.19185 D28 D39 A6 D30 D60 1 0.18202 -0.16267 0.15407 0.13402 0.13268 RFO step: Lambda0=4.373101912D-03 Lambda=-4.35912147D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06600457 RMS(Int)= 0.00372052 Iteration 2 RMS(Cart)= 0.00418113 RMS(Int)= 0.00086543 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00086532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08210 0.00053 0.00000 0.00595 0.00595 2.08805 R2 2.60948 -0.00880 0.00000 0.02573 0.02490 2.63437 R3 4.27911 0.01578 0.00000 -0.08914 -0.08912 4.18999 R4 2.80318 0.00273 0.00000 -0.01670 -0.01679 2.78639 R5 2.08108 0.00083 0.00000 0.00315 0.00315 2.08422 R6 2.60159 -0.00455 0.00000 -0.00842 -0.00816 2.59343 R7 2.81939 -0.00297 0.00000 0.00252 0.00255 2.82194 R8 2.07497 0.00223 0.00000 0.00692 0.00709 2.08206 R9 2.68101 0.00477 0.00000 -0.01979 -0.01977 2.66124 R10 4.96072 0.00143 0.00000 0.11255 0.11231 5.07303 R11 2.08020 0.00036 0.00000 0.00063 0.00063 2.08082 R12 5.02148 0.01527 0.00000 0.01905 0.01950 5.04097 R13 2.05489 0.00236 0.00000 0.00649 0.00649 2.06138 R14 2.60754 0.00244 0.00000 0.08452 0.08391 2.69145 R15 2.82071 0.00045 0.00000 -0.00998 -0.00971 2.81100 R16 2.05645 0.00207 0.00000 0.00578 0.00578 2.06223 R17 2.83044 -0.00438 0.00000 -0.01735 -0.01788 2.81256 R18 2.30562 0.00166 0.00000 0.00158 0.00158 2.30721 R19 2.65809 0.00193 0.00000 0.00022 0.00100 2.65909 R20 2.30460 0.00150 0.00000 0.00171 0.00171 2.30631 R21 2.66170 0.00192 0.00000 0.00204 0.00230 2.66400 R22 2.13056 0.00013 0.00000 -0.00125 -0.00125 2.12932 R23 2.11921 0.00007 0.00000 0.00310 0.00310 2.12231 R24 2.87151 0.00248 0.00000 0.00524 0.00517 2.87669 R25 2.12182 0.00023 0.00000 -0.00063 -0.00063 2.12119 R26 2.12746 0.00003 0.00000 0.00266 0.00266 2.13013 A1 2.10863 0.00157 0.00000 -0.06325 -0.06365 2.04498 A2 1.68052 -0.00332 0.00000 0.02857 0.02983 1.71034 A3 2.01592 0.00181 0.00000 0.04147 0.04246 2.05837 A4 1.58701 -0.00058 0.00000 0.02001 0.02022 1.60723 A5 2.12555 -0.00379 0.00000 0.01415 0.01333 2.13888 A6 1.68804 0.00533 0.00000 -0.02335 -0.02410 1.66395 A7 2.10212 -0.00075 0.00000 0.03041 0.03107 2.13320 A8 2.01531 0.00064 0.00000 -0.02632 -0.02459 1.99073 A9 2.12914 0.00060 0.00000 -0.01174 -0.01450 2.11464 A10 2.10581 -0.00083 0.00000 -0.01075 -0.01090 2.09491 A11 2.06026 0.00197 0.00000 0.01575 0.01486 2.07512 A12 2.09178 -0.00087 0.00000 -0.00032 0.00051 2.09229 A13 1.38001 0.00347 0.00000 -0.03029 -0.03065 1.34936 A14 2.06807 0.00142 0.00000 -0.01516 -0.01579 2.05228 A15 2.12089 -0.00086 0.00000 -0.00112 -0.00045 2.12043 A16 1.36886 0.00913 0.00000 -0.02442 -0.02410 1.34476 A17 2.07410 0.00046 0.00000 0.01477 0.01479 2.08889 A18 1.68671 -0.00313 0.00000 0.01057 0.01010 1.69681 A19 1.47699 -0.00171 0.00000 0.00651 0.00688 1.48387 A20 1.56118 0.00019 0.00000 0.01773 0.01510 1.57628 A21 1.86350 0.00125 0.00000 -0.01336 -0.01371 1.84979 A22 1.61080 -0.00158 0.00000 0.03808 0.03772 1.64852 A23 2.25714 -0.00117 0.00000 -0.07371 -0.07332 2.18382 A24 2.08941 0.00124 0.00000 0.08051 0.08017 2.16957 A25 1.87642 -0.00002 0.00000 -0.01600 -0.01618 1.86024 A26 2.24417 -0.00093 0.00000 -0.03646 -0.03653 2.20764 A27 1.87187 0.00125 0.00000 -0.00678 -0.00630 1.86557 A28 2.10231 0.00112 0.00000 0.03465 0.03415 2.13646 A29 1.71433 0.00016 0.00000 -0.02829 -0.02841 1.68593 A30 1.48239 -0.00056 0.00000 0.00834 0.00870 1.49109 A31 1.51632 -0.00031 0.00000 0.01501 0.01469 1.53100 A32 2.35228 0.00123 0.00000 -0.00590 -0.00590 2.34638 A33 1.89905 -0.00181 0.00000 0.00908 0.00901 1.90806 A34 2.03182 0.00059 0.00000 -0.00312 -0.00308 2.02874 A35 1.30529 0.00270 0.00000 -0.00124 -0.00133 1.30395 A36 1.77561 -0.00029 0.00000 0.01103 0.01127 1.78687 A37 1.62382 -0.00001 0.00000 -0.01307 -0.01330 1.61053 A38 2.35492 0.00104 0.00000 -0.00099 -0.00131 2.35361 A39 1.89632 -0.00049 0.00000 0.00640 0.00627 1.90259 A40 2.03193 -0.00054 0.00000 -0.00541 -0.00497 2.02696 A41 1.87980 0.00098 0.00000 0.00839 0.00805 1.88785 A42 1.86149 -0.00084 0.00000 0.01047 0.01177 1.87326 A43 1.93354 -0.00140 0.00000 -0.00862 -0.00718 1.92636 A44 1.97900 0.00336 0.00000 -0.00478 -0.00932 1.96968 A45 1.86179 0.00049 0.00000 -0.00551 -0.00616 1.85563 A46 1.90145 -0.00233 0.00000 0.00909 0.01061 1.91207 A47 1.92164 0.00047 0.00000 -0.00002 0.00103 1.92267 A48 1.99183 -0.00202 0.00000 0.01465 0.01014 2.00197 A49 1.91127 0.00060 0.00000 0.00380 0.00512 1.91639 A50 1.87828 0.00060 0.00000 -0.01727 -0.01590 1.86238 A51 1.91739 0.00111 0.00000 0.00463 0.00534 1.92273 A52 1.89969 0.00036 0.00000 -0.00382 -0.00210 1.89759 A53 1.86042 -0.00058 0.00000 -0.00373 -0.00429 1.85614 D1 -0.06473 0.00124 0.00000 -0.01463 -0.01375 -0.07848 D2 -2.96604 0.00008 0.00000 -0.03653 -0.03581 -3.00184 D3 1.64369 -0.00284 0.00000 0.02459 0.02469 1.66838 D4 -1.25762 -0.00400 0.00000 0.00269 0.00263 -1.25498 D5 -2.92047 0.00267 0.00000 0.01113 0.01055 -2.90992 D6 0.46140 0.00152 0.00000 -0.01077 -0.01151 0.44990 D7 -0.85218 -0.00133 0.00000 -0.12269 -0.12256 -0.97474 D8 3.14073 -0.00047 0.00000 -0.04710 -0.04666 3.09407 D9 1.23727 -0.00010 0.00000 -0.04094 -0.03983 1.19743 D10 -2.96659 -0.00255 0.00000 -0.06404 -0.06430 -3.03088 D11 1.02632 -0.00169 0.00000 0.01155 0.01160 1.03793 D12 -0.87714 -0.00133 0.00000 0.01771 0.01843 -0.85871 D13 1.18442 0.00087 0.00000 -0.07916 -0.07826 1.10616 D14 -1.10585 0.00173 0.00000 -0.00357 -0.00236 -1.10822 D15 -3.00932 0.00210 0.00000 0.00259 0.00446 -3.00485 D16 -1.35904 0.00123 0.00000 0.18066 0.18066 -1.17837 D17 0.66053 0.00062 0.00000 0.17561 0.17624 0.83677 D18 2.83136 0.00269 0.00000 0.16521 0.16516 2.99652 D19 1.51092 -0.00011 0.00000 0.14024 0.13990 1.65082 D20 -2.75269 -0.00072 0.00000 0.13518 0.13548 -2.61721 D21 -0.58187 0.00135 0.00000 0.12478 0.12440 -0.45747 D22 -3.10914 0.00191 0.00000 0.15174 0.15078 -2.95836 D23 -1.08957 0.00130 0.00000 0.14668 0.14636 -0.94321 D24 1.08126 0.00337 0.00000 0.13628 0.13528 1.21654 D25 2.92162 0.00241 0.00000 -0.00990 -0.00865 2.91297 D26 -0.00318 -0.00305 0.00000 -0.00362 -0.00292 -0.00610 D27 1.32762 0.00138 0.00000 -0.01186 -0.01080 1.31683 D28 -0.52044 0.00449 0.00000 -0.04482 -0.04353 -0.56398 D29 2.83795 -0.00098 0.00000 -0.03854 -0.03781 2.80014 D30 -2.11444 0.00346 0.00000 -0.04679 -0.04568 -2.16012 D31 -3.06786 0.00010 0.00000 0.13089 0.13226 -2.93560 D32 -0.91049 0.00056 0.00000 0.15050 0.15087 -0.75962 D33 1.10524 0.00051 0.00000 0.13868 0.13985 1.24509 D34 0.36027 -0.00166 0.00000 0.15514 0.15556 0.51583 D35 2.51764 -0.00120 0.00000 0.17475 0.17418 2.69182 D36 -1.74982 -0.00125 0.00000 0.16293 0.16315 -1.58666 D37 -1.21559 -0.00052 0.00000 -0.01061 -0.01016 -1.22574 D38 1.68141 0.00104 0.00000 0.01384 0.01405 1.69546 D39 0.10287 -0.00564 0.00000 -0.02482 -0.02482 0.07805 D40 3.03358 -0.00049 0.00000 -0.03281 -0.03228 3.00130 D41 1.50634 0.00314 0.00000 -0.04740 -0.04732 1.45901 D42 -2.80044 -0.00679 0.00000 -0.04503 -0.04521 -2.84565 D43 0.13027 -0.00164 0.00000 -0.05302 -0.05267 0.07760 D44 -1.39697 0.00199 0.00000 -0.06761 -0.06771 -1.46468 D45 0.19014 -0.00211 0.00000 0.05187 0.05178 0.24192 D46 2.53862 -0.00093 0.00000 0.04637 0.04643 2.58505 D47 -1.70464 -0.00024 0.00000 0.04043 0.04076 -1.66388 D48 0.73333 0.00341 0.00000 0.00463 0.00365 0.73698 D49 -1.60031 0.00221 0.00000 0.00766 0.00700 -1.59331 D50 2.62717 0.00282 0.00000 0.01483 0.01383 2.64100 D51 -1.32265 0.00121 0.00000 0.02249 0.02224 -1.30041 D52 2.62689 0.00001 0.00000 0.02551 0.02559 2.65248 D53 0.57119 0.00062 0.00000 0.03268 0.03242 0.60361 D54 2.89277 0.00075 0.00000 0.00754 0.00709 2.89985 D55 0.55912 -0.00045 0.00000 0.01056 0.01044 0.56956 D56 -1.49658 0.00016 0.00000 0.01773 0.01727 -1.47931 D57 1.82775 0.00019 0.00000 -0.01527 -0.01569 1.81205 D58 -1.69934 0.00463 0.00000 -0.03022 -0.02964 -1.72897 D59 0.02088 -0.00063 0.00000 0.00972 0.01036 0.03124 D60 2.77698 0.00381 0.00000 -0.00523 -0.00358 2.77340 D61 -2.74532 -0.00111 0.00000 0.01642 0.01539 -2.72993 D62 0.01079 0.00333 0.00000 0.00146 0.00144 0.01223 D63 0.34917 -0.00096 0.00000 -0.02503 -0.02523 0.32394 D64 -1.23936 -0.00053 0.00000 -0.00775 -0.00863 -1.24799 D65 1.91107 -0.00149 0.00000 -0.01735 -0.01822 1.89285 D66 1.93172 -0.00159 0.00000 0.02092 0.02285 1.95457 D67 0.34319 -0.00115 0.00000 0.03820 0.03945 0.38264 D68 -2.78956 -0.00212 0.00000 0.02860 0.02986 -2.75970 D69 -1.54253 -0.00174 0.00000 -0.02169 -0.02099 -1.56352 D70 -3.13107 -0.00130 0.00000 -0.00441 -0.00439 -3.13545 D71 0.01937 -0.00227 0.00000 -0.01401 -0.01398 0.00539 D72 1.49941 -0.00230 0.00000 -0.00496 -0.00529 1.49412 D73 3.09667 -0.00029 0.00000 0.00987 0.00983 3.10650 D74 -0.03757 -0.00335 0.00000 0.01156 0.01154 -0.02603 D75 -1.99014 0.00117 0.00000 -0.03627 -0.03672 -2.02686 D76 -0.39288 0.00317 0.00000 -0.02144 -0.02159 -0.41448 D77 2.75607 0.00011 0.00000 -0.01975 -0.01989 2.73618 D78 1.66113 0.00021 0.00000 -0.00408 -0.00406 1.65708 D79 -0.04283 0.00014 0.00000 0.02085 0.02103 -0.02180 D80 3.10577 -0.00064 0.00000 0.01327 0.01342 3.11920 D81 -1.25902 -0.00093 0.00000 -0.01385 -0.01368 -1.27269 D82 0.04936 0.00194 0.00000 -0.01976 -0.01990 0.02946 D83 -3.08642 -0.00049 0.00000 -0.01843 -0.01856 -3.10497 D84 0.16634 -0.00081 0.00000 -0.17614 -0.17626 -0.00992 D85 -1.98773 -0.00098 0.00000 -0.19539 -0.19484 -2.18257 D86 2.26448 -0.00111 0.00000 -0.19132 -0.19146 2.07301 D87 -1.90354 -0.00027 0.00000 -0.19247 -0.19240 -2.09594 D88 2.22558 -0.00045 0.00000 -0.21173 -0.21098 2.01461 D89 0.19460 -0.00058 0.00000 -0.20765 -0.20760 -0.01300 D90 2.34361 0.00022 0.00000 -0.19110 -0.19175 2.15186 D91 0.18955 0.00004 0.00000 -0.21036 -0.21033 -0.02078 D92 -1.84144 -0.00009 0.00000 -0.20628 -0.20695 -2.04839 Item Value Threshold Converged? Maximum Force 0.015782 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.347469 0.001800 NO RMS Displacement 0.066270 0.001200 NO Predicted change in Energy=-1.434137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475354 -1.163632 1.459974 2 1 0 0.328546 -2.258768 1.453702 3 6 0 0.569444 1.533324 1.126659 4 1 0 0.600259 2.584649 0.794683 5 6 0 -0.570299 -0.384034 1.952128 6 1 0 -1.521129 -0.857828 2.244290 7 6 0 -0.495313 1.016115 1.821082 8 1 0 -1.367224 1.635736 2.082450 9 6 0 -0.106904 -0.762373 -0.641490 10 1 0 0.644011 -1.472048 -0.991367 11 6 0 -0.037727 0.650811 -0.804646 12 1 0 0.748659 1.207136 -1.317483 13 6 0 -1.541053 -1.095596 -0.429616 14 8 0 -2.158436 -2.130852 -0.235360 15 6 0 -1.426561 1.169675 -0.673936 16 8 0 -1.936859 2.278115 -0.695011 17 8 0 -2.304796 0.085445 -0.472744 18 6 0 1.850646 -0.650233 1.321653 19 1 0 2.412110 -0.938870 2.254977 20 1 0 2.374049 -1.159360 0.468340 21 6 0 1.902534 0.860584 1.142584 22 1 0 2.470739 1.120410 0.210060 23 1 0 2.480586 1.307082 2.001134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104951 0.000000 3 C 2.719103 3.813785 0.000000 4 H 3.808913 4.895592 1.102924 0.000000 5 C 1.394051 2.137985 2.378377 3.394549 0.000000 6 H 2.166706 2.451318 3.367076 4.295613 1.101779 7 C 2.413274 3.396847 1.372384 2.171191 1.408266 8 H 3.408670 4.293964 2.162108 2.535699 2.175212 9 C 2.217247 2.611253 2.975571 3.710152 2.661715 10 H 2.476416 2.587819 3.677479 4.432682 3.364890 11 C 2.946856 3.701344 2.208490 2.589326 2.992380 12 H 3.661899 4.457405 2.472317 2.526027 3.868053 13 C 2.764249 2.897457 3.713140 4.430386 2.668592 14 O 3.278189 3.009048 4.766824 5.559436 3.218486 15 C 3.689875 4.400167 2.712641 2.875238 3.169134 16 O 4.723172 5.507480 3.186652 2.958060 3.995231 17 O 3.608992 4.017588 3.593842 4.036302 3.018094 18 C 1.474497 2.218471 2.539177 3.507937 2.515818 19 H 2.105605 2.593340 3.283331 4.222611 3.048660 20 H 2.142055 2.522642 3.307648 4.155771 3.387027 21 C 2.497004 3.507790 1.493305 2.188459 2.884327 22 H 3.280350 4.189807 2.150715 2.446319 3.813931 23 H 3.227729 4.200744 2.113848 2.573583 3.488578 6 7 8 9 10 6 H 0.000000 7 C 2.177858 0.000000 8 H 2.503546 1.101123 0.000000 9 C 3.215100 3.062375 3.841768 0.000000 10 H 3.941393 3.924141 4.811625 1.090837 0.000000 11 C 3.711130 2.690219 3.327606 1.424253 2.237446 12 H 4.701302 3.381501 4.027432 2.251204 2.700986 13 C 2.684530 3.258609 3.714951 1.487518 2.287310 14 O 2.859269 4.110758 4.492821 2.499291 2.976454 15 C 3.554681 2.667568 2.796140 2.339949 3.371459 16 O 4.318155 3.162503 2.907133 3.549108 4.562065 17 O 2.980968 3.066270 3.132325 2.361779 3.374940 18 C 3.501889 2.920560 4.019845 2.774619 2.735216 19 H 3.934089 3.530346 4.576214 3.842669 3.734862 20 H 4.291543 3.846537 4.941159 2.746716 2.285070 21 C 3.985996 2.496842 3.489345 3.139228 3.402763 22 H 4.897605 3.376942 4.301322 3.303673 3.391341 23 H 4.556280 2.995506 3.862677 4.238067 4.477904 11 12 13 14 15 11 C 0.000000 12 H 1.091285 0.000000 13 C 2.334647 3.366551 0.000000 14 O 3.543888 4.556792 1.220922 0.000000 15 C 1.488343 2.268731 2.281283 3.409027 0.000000 16 O 2.503366 2.957444 3.407202 4.438397 1.220445 17 O 2.359957 3.360858 1.407132 2.233773 1.409727 18 C 3.127270 3.410167 3.843035 4.548545 4.246708 19 H 4.229667 4.487191 4.781119 5.339709 5.268766 20 H 3.273206 3.381030 4.017265 4.688540 4.601504 21 C 2.756868 2.739244 4.261073 5.228661 3.805017 22 H 2.746371 2.303577 4.627563 5.674360 3.996602 23 H 3.826878 3.744700 5.277782 6.192077 4.737159 16 17 18 19 20 16 O 0.000000 17 O 2.234409 0.000000 18 C 5.194935 4.585715 0.000000 19 H 6.161571 5.544266 1.126786 0.000000 20 H 5.635029 4.932218 1.123079 1.800593 0.000000 21 C 4.486322 4.572937 1.522277 2.176034 2.181080 22 H 4.646112 4.933874 2.180672 2.902716 2.296391 23 H 5.265541 5.523798 2.165548 2.261289 2.905881 21 22 23 21 C 0.000000 22 H 1.122483 0.000000 23 H 1.127215 1.800803 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 -1.247587 -1.370357 -0.358874 2 1 0 -1.071018 -2.460008 -0.309890 3 6 0 -1.277798 1.348166 -0.311531 4 1 0 -1.184605 2.430652 -0.121845 5 6 0 -0.615732 -0.668597 -1.384384 6 1 0 0.085305 -1.187852 -2.057316 7 6 0 -0.674872 0.738427 -1.383042 8 1 0 -0.073063 1.310196 -2.106491 9 6 0 0.279940 -0.743573 1.120986 10 1 0 -0.169278 -1.396771 1.870293 11 6 0 0.241170 0.679937 1.145738 12 1 0 -0.211466 1.303455 1.918556 13 6 0 1.434405 -1.121990 0.262660 14 8 0 1.917909 -2.182514 -0.100884 15 6 0 1.360621 1.157945 0.289290 16 8 0 1.767547 2.253177 -0.063365 17 8 0 2.069238 0.043723 -0.204373 18 6 0 -2.394878 -0.822223 0.387726 19 1 0 -3.331625 -1.205356 -0.107613 20 1 0 -2.406113 -1.222968 1.436814 21 6 0 -2.414871 0.699797 0.407246 22 1 0 -2.458149 1.072659 1.465107 23 1 0 -3.359937 1.055713 -0.093541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590638 0.9100828 0.6790162 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 472.4803685421 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001018 0.000265 -0.006327 Ang= -0.74 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) = -0.483150241145E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.022235580 -0.001144263 0.013293769 2 1 0.003292199 0.000378283 -0.002280679 3 6 0.018169830 0.006872479 0.002989037 4 1 -0.003022405 0.000643093 0.001579704 5 6 0.013102107 -0.009802970 -0.001154134 6 1 0.001095365 0.000533038 0.003440482 7 6 -0.006852567 -0.003081893 0.000967414 8 1 0.000030396 0.000436773 0.000457453 9 6 -0.000730634 0.037079685 -0.011536198 10 1 -0.002358045 -0.001728185 0.002769230 11 6 -0.006993651 -0.032988088 -0.005727679 12 1 -0.000381420 0.000268278 0.002832005 13 6 0.002582839 -0.002813039 -0.002941312 14 8 -0.001067371 -0.001016194 -0.000607509 15 6 0.001764421 -0.001305185 -0.003647171 16 8 -0.001073334 0.001181509 -0.001567363 17 8 -0.000457045 0.000607816 0.000487196 18 6 0.003299949 0.003635719 0.000400938 19 1 0.000879250 0.000823762 -0.000082263 20 1 -0.000141050 0.000128587 -0.000014236 21 6 0.001172503 0.001896357 0.000744656 22 1 -0.000252617 -0.000656730 -0.000163360 23 1 0.000176861 0.000051167 -0.000239980 ------------------------------------------------------------------- Cartesian Forces: Max 0.037079685 RMS 0.007812775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025884575 RMS 0.003229291 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20362 -0.00395 0.00220 0.00624 0.00853 Eigenvalues --- 0.01119 0.01208 0.01608 0.01654 0.01931 Eigenvalues --- 0.02009 0.02256 0.02453 0.02821 0.02888 Eigenvalues --- 0.03166 0.03438 0.03605 0.03705 0.04001 Eigenvalues --- 0.04097 0.04196 0.04509 0.04752 0.04953 Eigenvalues --- 0.05573 0.05770 0.06238 0.07028 0.07333 Eigenvalues --- 0.07420 0.07860 0.08402 0.09182 0.09844 Eigenvalues --- 0.10957 0.11461 0.14536 0.15615 0.17642 Eigenvalues --- 0.22855 0.26204 0.26758 0.28360 0.30476 Eigenvalues --- 0.31853 0.32109 0.32167 0.32306 0.32358 Eigenvalues --- 0.32731 0.33044 0.34952 0.35885 0.36500 Eigenvalues --- 0.37048 0.38457 0.39270 0.42070 0.50393 Eigenvalues --- 0.67520 1.18332 1.19145 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.50891 0.29996 0.24638 -0.20632 -0.19926 D28 D39 A6 D60 D30 1 0.17678 -0.16692 0.15220 0.13111 0.13085 RFO step: Lambda0=3.147493752D-03 Lambda=-8.39457439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04174197 RMS(Int)= 0.00121672 Iteration 2 RMS(Cart)= 0.00129292 RMS(Int)= 0.00059491 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00059491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08805 -0.00080 0.00000 -0.00114 -0.00114 2.08691 R2 2.63437 -0.01247 0.00000 -0.01051 -0.00961 2.62476 R3 4.18999 0.01002 0.00000 -0.13205 -0.13071 4.05928 R4 2.78639 0.00932 0.00000 0.03517 0.03491 2.82130 R5 2.08422 0.00005 0.00000 -0.00053 -0.00053 2.08369 R6 2.59343 0.00999 0.00000 0.05648 0.05641 2.64984 R7 2.82194 -0.00408 0.00000 -0.01763 -0.01762 2.80431 R8 2.08206 -0.00033 0.00000 -0.00482 -0.00388 2.07818 R9 2.66124 0.00347 0.00000 -0.01109 -0.01037 2.65086 R10 5.07303 0.00164 0.00000 0.16060 0.15953 5.23256 R11 2.08082 0.00033 0.00000 -0.00136 -0.00136 2.07946 R12 5.04097 0.00989 0.00000 0.03386 0.03363 5.07460 R13 2.06138 -0.00139 0.00000 0.00363 0.00363 2.06501 R14 2.69145 -0.02588 0.00000 -0.07147 -0.07164 2.61981 R15 2.81100 -0.00125 0.00000 0.00921 0.00857 2.81958 R16 2.06223 -0.00147 0.00000 0.00163 0.00163 2.06386 R17 2.81256 -0.00268 0.00000 0.01056 0.01060 2.82316 R18 2.30721 0.00130 0.00000 -0.00094 -0.00094 2.30626 R19 2.65909 -0.00241 0.00000 0.00082 0.00066 2.65975 R20 2.30631 0.00155 0.00000 -0.00016 -0.00016 2.30615 R21 2.66400 -0.00192 0.00000 0.00017 0.00010 2.66410 R22 2.12932 0.00016 0.00000 -0.00250 -0.00250 2.12682 R23 2.12231 -0.00011 0.00000 0.00009 0.00009 2.12240 R24 2.87669 -0.00069 0.00000 -0.00006 -0.00048 2.87621 R25 2.12119 -0.00014 0.00000 -0.00036 -0.00036 2.12083 R26 2.13013 -0.00007 0.00000 0.00030 0.00030 2.13043 A1 2.04498 0.00256 0.00000 0.02296 0.02106 2.06604 A2 1.71034 -0.00114 0.00000 0.04370 0.04242 1.75276 A3 2.05837 -0.00170 0.00000 -0.03167 -0.03076 2.02761 A4 1.60723 0.00033 0.00000 0.04768 0.04784 1.65507 A5 2.13888 -0.00118 0.00000 -0.00192 -0.00170 2.13719 A6 1.66395 0.00181 0.00000 -0.05343 -0.05397 1.60998 A7 2.13320 -0.00322 0.00000 -0.05991 -0.05899 2.07421 A8 1.99073 0.00316 0.00000 0.06336 0.06285 2.05357 A9 2.11464 0.00029 0.00000 -0.01377 -0.01479 2.09985 A10 2.09491 -0.00099 0.00000 -0.01065 -0.00935 2.08556 A11 2.07512 -0.00087 0.00000 -0.01168 -0.01269 2.06243 A12 2.09229 0.00187 0.00000 0.02883 0.02805 2.12034 A13 1.34936 0.00197 0.00000 -0.07146 -0.07026 1.27910 A14 2.05228 0.00146 0.00000 0.00737 0.00711 2.05939 A15 2.12043 -0.00117 0.00000 -0.00624 -0.00595 2.11448 A16 1.34476 0.00748 0.00000 -0.02136 -0.02158 1.32318 A17 2.08889 0.00043 0.00000 0.00061 0.00054 2.08943 A18 1.69681 -0.00359 0.00000 -0.00107 -0.00064 1.69617 A19 1.48387 -0.00109 0.00000 0.02844 0.02832 1.51219 A20 1.57628 -0.00017 0.00000 -0.00857 -0.00962 1.56666 A21 1.84979 0.00232 0.00000 0.02748 0.02770 1.87749 A22 1.64852 -0.00219 0.00000 -0.01580 -0.01627 1.63225 A23 2.18382 -0.00028 0.00000 0.03344 0.03334 2.21716 A24 2.16957 -0.00311 0.00000 -0.05295 -0.05304 2.11653 A25 1.86024 0.00325 0.00000 0.01583 0.01591 1.87615 A26 2.20764 -0.00155 0.00000 0.02236 0.02247 2.23011 A27 1.86557 0.00351 0.00000 0.00568 0.00545 1.87102 A28 2.13646 -0.00128 0.00000 -0.02776 -0.02766 2.10880 A29 1.68593 -0.00073 0.00000 -0.01452 -0.01575 1.67018 A30 1.49109 -0.00024 0.00000 0.00353 0.00411 1.49520 A31 1.53100 0.00099 0.00000 0.01186 0.01233 1.54334 A32 2.34638 0.00197 0.00000 0.00753 0.00715 2.35354 A33 1.90806 -0.00187 0.00000 -0.01082 -0.01049 1.89757 A34 2.02874 -0.00011 0.00000 0.00328 0.00333 2.03207 A35 1.30395 0.00025 0.00000 -0.01827 -0.01871 1.28524 A36 1.78687 -0.00067 0.00000 0.01835 0.01844 1.80532 A37 1.61053 0.00226 0.00000 -0.00276 -0.00257 1.60796 A38 2.35361 0.00242 0.00000 0.00187 0.00190 2.35551 A39 1.90259 -0.00153 0.00000 -0.00476 -0.00473 1.89786 A40 2.02696 -0.00088 0.00000 0.00289 0.00282 2.02978 A41 1.88785 -0.00339 0.00000 -0.00555 -0.00584 1.88201 A42 1.87326 -0.00138 0.00000 0.01060 0.01074 1.88400 A43 1.92636 -0.00079 0.00000 -0.02078 -0.02004 1.90632 A44 1.96968 0.00474 0.00000 0.01478 0.01336 1.98304 A45 1.85563 0.00074 0.00000 0.00265 0.00249 1.85812 A46 1.91207 -0.00181 0.00000 -0.00636 -0.00611 1.90596 A47 1.92267 -0.00173 0.00000 -0.00125 -0.00078 1.92189 A48 2.00197 -0.00406 0.00000 -0.01848 -0.01941 1.98256 A49 1.91639 0.00054 0.00000 0.01507 0.01504 1.93143 A50 1.86238 0.00231 0.00000 -0.00110 -0.00052 1.86186 A51 1.92273 0.00155 0.00000 -0.00466 -0.00373 1.91900 A52 1.89759 0.00032 0.00000 0.01075 0.01035 1.90794 A53 1.85614 -0.00041 0.00000 -0.00021 -0.00035 1.85579 D1 -0.07848 0.00048 0.00000 0.01048 0.00979 -0.06869 D2 -3.00184 0.00021 0.00000 -0.02671 -0.02694 -3.02878 D3 1.66838 -0.00031 0.00000 0.08803 0.08851 1.75689 D4 -1.25498 -0.00058 0.00000 0.05084 0.05178 -1.20320 D5 -2.90992 0.00192 0.00000 0.05501 0.05489 -2.85503 D6 0.44990 0.00165 0.00000 0.01782 0.01816 0.46806 D7 -0.97474 0.00230 0.00000 0.05138 0.05215 -0.92259 D8 3.09407 0.00215 0.00000 0.01282 0.01358 3.10765 D9 1.19743 -0.00097 0.00000 -0.00362 -0.00263 1.19480 D10 -3.03088 -0.00023 0.00000 0.01452 0.01334 -3.01754 D11 1.03793 -0.00038 0.00000 -0.02404 -0.02523 1.01270 D12 -0.85871 -0.00350 0.00000 -0.04048 -0.04144 -0.90016 D13 1.10616 0.00073 0.00000 0.01558 0.01560 1.12176 D14 -1.10822 0.00058 0.00000 -0.02298 -0.02297 -1.13118 D15 -3.00485 -0.00254 0.00000 -0.03942 -0.03918 -3.04403 D16 -1.17837 -0.00021 0.00000 0.07787 0.07777 -1.10061 D17 0.83677 -0.00052 0.00000 0.07610 0.07614 0.91291 D18 2.99652 0.00006 0.00000 0.06954 0.06960 3.06612 D19 1.65082 -0.00095 0.00000 0.04223 0.04218 1.69300 D20 -2.61721 -0.00126 0.00000 0.04046 0.04056 -2.57666 D21 -0.45747 -0.00067 0.00000 0.03390 0.03401 -0.42345 D22 -2.95836 0.00044 0.00000 0.06419 0.06405 -2.89431 D23 -0.94321 0.00013 0.00000 0.06243 0.06243 -0.88078 D24 1.21654 0.00071 0.00000 0.05587 0.05588 1.27242 D25 2.91297 0.00058 0.00000 -0.01005 -0.01118 2.90180 D26 -0.00610 -0.00312 0.00000 -0.01905 -0.02009 -0.02619 D27 1.31683 0.00116 0.00000 0.00382 0.00249 1.31931 D28 -0.56398 0.00203 0.00000 -0.03587 -0.03577 -0.59975 D29 2.80014 -0.00167 0.00000 -0.04487 -0.04469 2.75545 D30 -2.16012 0.00261 0.00000 -0.02200 -0.02211 -2.18223 D31 -2.93560 -0.00094 0.00000 0.04106 0.03952 -2.89608 D32 -0.75962 -0.00151 0.00000 0.03304 0.03189 -0.72772 D33 1.24509 -0.00048 0.00000 0.03970 0.03877 1.28386 D34 0.51583 -0.00118 0.00000 0.08592 0.08549 0.60132 D35 2.69182 -0.00174 0.00000 0.07790 0.07786 2.76968 D36 -1.58666 -0.00071 0.00000 0.08456 0.08474 -1.50193 D37 -1.22574 -0.00029 0.00000 0.00903 0.01100 -1.21475 D38 1.69546 -0.00037 0.00000 0.04145 0.04368 1.73914 D39 0.07805 -0.00473 0.00000 -0.02562 -0.02578 0.05227 D40 3.00130 -0.00131 0.00000 -0.01772 -0.01787 2.98342 D41 1.45901 0.00193 0.00000 -0.05006 -0.05035 1.40866 D42 -2.84565 -0.00464 0.00000 -0.05773 -0.05837 -2.90402 D43 0.07760 -0.00122 0.00000 -0.04982 -0.05047 0.02713 D44 -1.46468 0.00202 0.00000 -0.08217 -0.08295 -1.54763 D45 0.24192 -0.00323 0.00000 0.00547 0.00624 0.24816 D46 2.58505 -0.00127 0.00000 0.01333 0.01380 2.59885 D47 -1.66388 -0.00146 0.00000 0.01505 0.01555 -1.64833 D48 0.73698 0.00523 0.00000 -0.00494 -0.00513 0.73185 D49 -1.59331 0.00260 0.00000 -0.00299 -0.00303 -1.59635 D50 2.64100 0.00301 0.00000 -0.00816 -0.00826 2.63274 D51 -1.30041 0.00284 0.00000 -0.01215 -0.01217 -1.31258 D52 2.65248 0.00021 0.00000 -0.01020 -0.01007 2.64242 D53 0.60361 0.00062 0.00000 -0.01537 -0.01529 0.58832 D54 2.89985 0.00241 0.00000 -0.01554 -0.01566 2.88419 D55 0.56956 -0.00022 0.00000 -0.01359 -0.01356 0.55600 D56 -1.47931 0.00019 0.00000 -0.01876 -0.01879 -1.49810 D57 1.81205 0.00058 0.00000 0.00811 0.00828 1.82034 D58 -1.72897 0.00224 0.00000 0.00131 0.00139 -1.72758 D59 0.03124 -0.00088 0.00000 -0.01700 -0.01737 0.01387 D60 2.77340 0.00078 0.00000 -0.02380 -0.02426 2.74914 D61 -2.72993 0.00010 0.00000 0.00583 0.00603 -2.72390 D62 0.01223 0.00175 0.00000 -0.00097 -0.00086 0.01137 D63 0.32394 0.00021 0.00000 0.01345 0.01290 0.33684 D64 -1.24799 0.00104 0.00000 0.02186 0.02191 -1.22608 D65 1.89285 0.00080 0.00000 0.01977 0.01945 1.91230 D66 1.95457 -0.00188 0.00000 -0.01414 -0.01441 1.94016 D67 0.38264 -0.00105 0.00000 -0.00574 -0.00540 0.37724 D68 -2.75970 -0.00129 0.00000 -0.00783 -0.00787 -2.76757 D69 -1.56352 -0.00208 0.00000 -0.01313 -0.01368 -1.57720 D70 -3.13545 -0.00126 0.00000 -0.00472 -0.00467 -3.14012 D71 0.00539 -0.00150 0.00000 -0.00682 -0.00713 -0.00174 D72 1.49412 0.00155 0.00000 0.00021 0.00047 1.49459 D73 3.10650 0.00028 0.00000 0.00802 0.00800 3.11450 D74 -0.02603 -0.00146 0.00000 0.00841 0.00856 -0.01747 D75 -2.02686 0.00299 0.00000 0.00741 0.00752 -2.01934 D76 -0.41448 0.00171 0.00000 0.01522 0.01505 -0.39943 D77 2.73618 -0.00003 0.00000 0.01561 0.01561 2.75179 D78 1.65708 0.00021 0.00000 0.00098 0.00008 1.65716 D79 -0.02180 0.00064 0.00000 0.01222 0.01252 -0.00927 D80 3.11920 0.00045 0.00000 0.01056 0.01058 3.12977 D81 -1.27269 -0.00072 0.00000 0.00712 0.00721 -1.26548 D82 0.02946 0.00041 0.00000 -0.01293 -0.01320 0.01626 D83 -3.10497 -0.00099 0.00000 -0.01263 -0.01276 -3.11774 D84 -0.00992 -0.00164 0.00000 -0.08775 -0.08808 -0.09800 D85 -2.18257 -0.00053 0.00000 -0.09006 -0.09050 -2.27307 D86 2.07301 -0.00109 0.00000 -0.09339 -0.09396 1.97906 D87 -2.09594 -0.00173 0.00000 -0.10634 -0.10620 -2.20214 D88 2.01461 -0.00061 0.00000 -0.10866 -0.10862 1.90598 D89 -0.01300 -0.00117 0.00000 -0.11199 -0.11208 -0.12508 D90 2.15186 -0.00055 0.00000 -0.10509 -0.10519 2.04667 D91 -0.02078 0.00056 0.00000 -0.10741 -0.10761 -0.12839 D92 -2.04839 0.00000 0.00000 -0.11074 -0.11107 -2.15945 Item Value Threshold Converged? Maximum Force 0.025885 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.200373 0.001800 NO RMS Displacement 0.041934 0.001200 NO Predicted change in Energy=-3.497619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426026 -1.154504 1.443200 2 1 0 0.305760 -2.252164 1.459354 3 6 0 0.581908 1.536530 1.098921 4 1 0 0.552720 2.591257 0.778738 5 6 0 -0.590512 -0.371188 1.974506 6 1 0 -1.511476 -0.851423 2.335894 7 6 0 -0.498785 1.020971 1.828687 8 1 0 -1.354510 1.655782 2.103709 9 6 0 -0.076118 -0.738514 -0.603516 10 1 0 0.659816 -1.477587 -0.929541 11 6 0 -0.013935 0.635295 -0.778821 12 1 0 0.767773 1.211234 -1.278836 13 6 0 -1.511495 -1.102977 -0.421608 14 8 0 -2.117669 -2.145459 -0.233947 15 6 0 -1.411825 1.155348 -0.693112 16 8 0 -1.925665 2.260787 -0.750147 17 8 0 -2.287424 0.069323 -0.489741 18 6 0 1.818924 -0.647183 1.265954 19 1 0 2.426234 -0.984810 2.151308 20 1 0 2.276905 -1.132039 0.362307 21 6 0 1.905749 0.867756 1.147718 22 1 0 2.523836 1.147283 0.253638 23 1 0 2.444399 1.281773 2.047396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104347 0.000000 3 C 2.717442 3.815805 0.000000 4 H 3.806349 4.897240 1.102642 0.000000 5 C 1.388963 2.146336 2.404289 3.393070 0.000000 6 H 2.154687 2.456165 3.408031 4.305542 1.099728 7 C 2.395113 3.390739 1.402232 2.161910 1.402777 8 H 3.391797 4.294617 2.184842 2.503635 2.170021 9 C 2.148079 2.586967 2.916695 3.659705 2.654379 10 H 2.406022 2.536167 3.633955 4.414202 3.349766 11 C 2.886923 3.667295 2.166372 2.563763 2.987685 12 H 3.622566 4.439174 2.407091 2.486830 3.864354 13 C 2.689637 2.856757 3.696125 4.398771 2.669286 14 O 3.203935 2.958321 4.756185 5.531093 3.218310 15 C 3.643754 4.381136 2.707702 2.843873 3.181361 16 O 4.690995 5.497989 3.198674 2.930715 4.016673 17 O 3.549201 3.989095 3.592994 4.004449 3.024248 18 C 1.492969 2.214280 2.515295 3.511146 2.526579 19 H 2.128625 2.565424 3.296393 4.264066 3.083593 20 H 2.143500 2.518652 3.246055 4.124217 3.376413 21 C 2.523178 3.520084 1.483980 2.222001 2.906868 22 H 3.333780 4.234366 2.153393 2.499218 3.868631 23 H 3.220921 4.172323 2.105560 2.627298 3.456628 6 7 8 9 10 6 H 0.000000 7 C 2.188301 0.000000 8 H 2.522821 1.100403 0.000000 9 C 3.273092 3.031509 3.833537 0.000000 10 H 3.971103 3.897816 4.803760 1.092758 0.000000 11 C 3.762235 2.680098 3.338789 1.386344 2.222820 12 H 4.745081 3.361111 4.017874 2.229288 2.713562 13 C 2.768952 3.255851 3.743343 1.492056 2.261177 14 O 2.940423 4.111147 4.527304 2.506792 2.940124 15 C 3.634823 2.685363 2.841817 2.319236 3.358563 16 O 4.402391 3.197423 2.972665 3.526773 4.548883 17 O 3.071495 3.078957 3.180120 2.356994 3.357466 18 C 3.504005 2.910529 4.009509 2.663539 2.617881 19 H 3.944290 3.561316 4.611834 3.729809 3.585344 20 H 4.280844 3.806596 4.898122 2.573789 2.098392 21 C 4.005592 2.503792 3.487720 3.094305 3.371645 22 H 4.961286 3.410714 4.326997 3.324260 3.429931 23 H 4.503632 2.962800 3.817691 4.178744 4.434068 11 12 13 14 15 11 C 0.000000 12 H 1.092148 0.000000 13 C 2.322041 3.359386 0.000000 14 O 3.529189 4.548071 1.220423 0.000000 15 C 1.493954 2.257619 2.276770 3.406520 0.000000 16 O 2.509533 2.938653 3.405053 4.440533 1.220360 17 O 2.360645 3.355720 1.407478 2.235957 1.409782 18 C 3.030714 3.321835 3.761290 4.471163 4.186263 19 H 4.143045 4.397611 4.705270 5.261521 5.234663 20 H 3.110239 3.234463 3.868764 4.549156 4.466853 21 C 2.729612 2.702061 4.245484 5.213095 3.804953 22 H 2.787183 2.331593 4.669424 5.711695 4.047942 23 H 3.801164 3.725570 5.237567 6.145154 4.732530 16 17 18 19 20 16 O 0.000000 17 O 2.236336 0.000000 18 C 5.151980 4.523046 0.000000 19 H 6.155596 5.504989 1.125464 0.000000 20 H 5.514563 4.796077 1.123126 1.801250 0.000000 21 C 4.496905 4.571813 1.522025 2.170276 2.180323 22 H 4.695267 4.986265 2.177566 2.855958 2.295232 23 H 5.280358 5.504294 2.173187 2.269036 2.948570 21 22 23 21 C 0.000000 22 H 1.122295 0.000000 23 H 1.127375 1.800546 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 -1.183474 -1.373377 -0.361093 2 1 0 -1.030441 -2.465814 -0.308693 3 6 0 -1.286967 1.341342 -0.297219 4 1 0 -1.157324 2.427467 -0.158133 5 6 0 -0.607032 -0.675876 -1.414860 6 1 0 0.036402 -1.209289 -2.129609 7 6 0 -0.686209 0.724622 -1.404017 8 1 0 -0.114167 1.309012 -2.140321 9 6 0 0.246307 -0.710118 1.098378 10 1 0 -0.191214 -1.393049 1.830704 11 6 0 0.208322 0.675505 1.121915 12 1 0 -0.250575 1.319498 1.875223 13 6 0 1.418589 -1.112658 0.267747 14 8 0 1.904640 -2.178033 -0.076001 15 6 0 1.350079 1.162964 0.290847 16 8 0 1.766380 2.260230 -0.043785 17 8 0 2.064036 0.049014 -0.195841 18 6 0 -2.328662 -0.830244 0.427899 19 1 0 -3.276992 -1.268639 0.009391 20 1 0 -2.251709 -1.191990 1.488384 21 6 0 -2.423645 0.688529 0.398478 22 1 0 -2.529757 1.085880 1.442699 23 1 0 -3.358521 0.993103 -0.153079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588860 0.9222081 0.6872135 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 473.5785255726 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002301 0.000836 -0.002939 Ang= 0.44 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) = -0.477402981862E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.003698400 -0.002575680 0.005913301 2 1 0.001211697 0.000182300 -0.002349386 3 6 -0.012980890 -0.001968314 0.012622651 4 1 0.001877658 -0.000025881 0.000633082 5 6 0.008430083 0.002699686 0.003454109 6 1 -0.000957217 0.001926180 0.002700824 7 6 0.007433545 0.001267247 -0.007538824 8 1 0.000893452 0.001054016 -0.000046690 9 6 -0.004317068 -0.016886713 -0.004351695 10 1 -0.001197078 -0.000669533 -0.001395781 11 6 -0.004153685 0.017679825 -0.006178413 12 1 0.000340478 -0.000563285 -0.000321319 13 6 -0.000232548 -0.001014565 -0.004142035 14 8 -0.000694534 -0.001081198 -0.000596010 15 6 0.000186195 -0.000595416 -0.003625693 16 8 -0.000397870 0.000620270 -0.001262080 17 8 -0.001066796 0.001110036 0.000053152 18 6 -0.002031849 -0.000912926 0.004331821 19 1 -0.000102713 0.000313016 0.000187894 20 1 0.001703272 0.000242268 0.000893463 21 6 0.002289511 -0.000057652 0.001421519 22 1 -0.000676516 -0.000046534 -0.000365317 23 1 0.000744475 -0.000697146 -0.000038573 ------------------------------------------------------------------- Cartesian Forces: Max 0.017679825 RMS 0.004481322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014833725 RMS 0.002486860 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20081 -0.01318 0.00307 0.00614 0.00854 Eigenvalues --- 0.01120 0.01207 0.01647 0.01658 0.01931 Eigenvalues --- 0.02012 0.02272 0.02532 0.02872 0.02968 Eigenvalues --- 0.03194 0.03451 0.03596 0.03724 0.04004 Eigenvalues --- 0.04100 0.04172 0.04525 0.04782 0.05134 Eigenvalues --- 0.05725 0.05883 0.06381 0.07057 0.07360 Eigenvalues --- 0.07433 0.07869 0.08374 0.09152 0.09844 Eigenvalues --- 0.10910 0.11440 0.14510 0.15660 0.18343 Eigenvalues --- 0.23102 0.26537 0.27263 0.28930 0.31183 Eigenvalues --- 0.31788 0.32122 0.32227 0.32335 0.32471 Eigenvalues --- 0.32919 0.33034 0.34938 0.36096 0.36503 Eigenvalues --- 0.37015 0.38902 0.39276 0.42042 0.50822 Eigenvalues --- 0.67539 1.18331 1.19146 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.49988 0.29755 0.24417 -0.22569 -0.20234 D28 D39 A6 D60 D30 1 0.17525 -0.16754 0.14801 0.13384 0.13094 RFO step: Lambda0=1.053720588D-03 Lambda=-1.41132573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.05964588 RMS(Int)= 0.00252233 Iteration 2 RMS(Cart)= 0.00289551 RMS(Int)= 0.00080510 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00080509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08691 -0.00035 0.00000 -0.00319 -0.00319 2.08372 R2 2.62476 0.00052 0.00000 0.03710 0.03661 2.66137 R3 4.05928 0.01213 0.00000 -0.02599 -0.02593 4.03335 R4 2.82130 -0.00178 0.00000 -0.00526 -0.00477 2.81653 R5 2.08369 -0.00026 0.00000 0.00016 0.00016 2.08385 R6 2.64984 -0.01399 0.00000 -0.04308 -0.04300 2.60684 R7 2.80431 0.00354 0.00000 0.02265 0.02223 2.82654 R8 2.07818 0.00126 0.00000 0.00219 0.00251 2.08070 R9 2.65086 -0.00035 0.00000 -0.01076 -0.01069 2.64018 R10 5.23256 0.00224 0.00000 0.20086 0.20072 5.43328 R11 2.07946 -0.00010 0.00000 0.00181 0.00181 2.08127 R12 5.07460 0.00924 0.00000 0.01982 0.01977 5.09437 R13 2.06501 0.00006 0.00000 -0.00059 -0.00059 2.06442 R14 2.61981 0.01483 0.00000 0.10851 0.10824 2.72805 R15 2.81958 -0.00032 0.00000 -0.01254 -0.01242 2.80716 R16 2.06386 0.00009 0.00000 -0.00228 -0.00228 2.06158 R17 2.82316 -0.00424 0.00000 -0.00451 -0.00437 2.81879 R18 2.30626 0.00118 0.00000 0.00176 0.00176 2.30803 R19 2.65975 0.00241 0.00000 -0.00203 -0.00181 2.65794 R20 2.30615 0.00079 0.00000 0.00217 0.00217 2.30832 R21 2.66410 0.00170 0.00000 -0.00651 -0.00681 2.65729 R22 2.12682 0.00000 0.00000 -0.00243 -0.00243 2.12439 R23 2.12240 -0.00013 0.00000 0.00093 0.00093 2.12333 R24 2.87621 0.00075 0.00000 0.00043 0.00080 2.87701 R25 2.12083 -0.00009 0.00000 -0.00291 -0.00291 2.11792 R26 2.13043 0.00007 0.00000 -0.00108 -0.00108 2.12935 A1 2.06604 0.00269 0.00000 0.02024 0.02030 2.08634 A2 1.75276 -0.00340 0.00000 -0.00637 -0.00636 1.74641 A3 2.02761 0.00036 0.00000 -0.00549 -0.00522 2.02239 A4 1.65507 -0.00252 0.00000 -0.00659 -0.00630 1.64877 A5 2.13719 -0.00369 0.00000 -0.02640 -0.02752 2.10966 A6 1.60998 0.00748 0.00000 0.04492 0.04561 1.65559 A7 2.07421 0.00134 0.00000 0.03881 0.03729 2.11150 A8 2.05357 -0.00136 0.00000 -0.02445 -0.02343 2.03015 A9 2.09985 -0.00012 0.00000 -0.03899 -0.04138 2.05848 A10 2.08556 -0.00031 0.00000 0.01852 0.01821 2.10377 A11 2.06243 0.00305 0.00000 0.00392 0.00242 2.06485 A12 2.12034 -0.00273 0.00000 -0.01667 -0.01538 2.10497 A13 1.27910 0.00313 0.00000 -0.05965 -0.05960 1.21949 A14 2.05939 0.00045 0.00000 0.00407 0.00292 2.06231 A15 2.11448 -0.00028 0.00000 -0.01154 -0.01126 2.10322 A16 1.32318 0.00550 0.00000 0.00895 0.00831 1.33149 A17 2.08943 0.00055 0.00000 0.01484 0.01507 2.10449 A18 1.69617 -0.00019 0.00000 0.04342 0.04356 1.73973 A19 1.51219 -0.00199 0.00000 -0.01924 -0.01878 1.49342 A20 1.56666 0.00042 0.00000 0.03335 0.03437 1.60103 A21 1.87749 -0.00053 0.00000 -0.00499 -0.00550 1.87199 A22 1.63225 0.00151 0.00000 0.04214 0.04249 1.67474 A23 2.21716 0.00061 0.00000 0.02311 0.02152 2.23868 A24 2.11653 0.00059 0.00000 -0.03847 -0.03945 2.07708 A25 1.87615 -0.00170 0.00000 -0.01551 -0.01609 1.86006 A26 2.23011 -0.00002 0.00000 -0.03010 -0.03011 2.20000 A27 1.87102 -0.00059 0.00000 -0.01700 -0.01668 1.85434 A28 2.10880 0.00089 0.00000 0.02304 0.02070 2.12950 A29 1.67018 -0.00066 0.00000 -0.03760 -0.03794 1.63224 A30 1.49520 0.00097 0.00000 0.02428 0.02473 1.51993 A31 1.54334 -0.00095 0.00000 0.01869 0.01819 1.56153 A32 2.35354 0.00065 0.00000 -0.00074 -0.00046 2.35308 A33 1.89757 -0.00078 0.00000 0.01004 0.01014 1.90772 A34 2.03207 0.00013 0.00000 -0.00928 -0.00968 2.02239 A35 1.28524 0.00108 0.00000 -0.03793 -0.03778 1.24747 A36 1.80532 0.00074 0.00000 0.04754 0.04796 1.85328 A37 1.60796 -0.00070 0.00000 -0.01859 -0.01851 1.58945 A38 2.35551 -0.00028 0.00000 -0.00348 -0.00325 2.35227 A39 1.89786 0.00048 0.00000 0.00897 0.00841 1.90627 A40 2.02978 -0.00020 0.00000 -0.00553 -0.00521 2.02457 A41 1.88201 0.00257 0.00000 0.01427 0.01408 1.89609 A42 1.88400 0.00077 0.00000 0.01496 0.01567 1.89967 A43 1.90632 0.00093 0.00000 0.01191 0.01211 1.91844 A44 1.98304 -0.00125 0.00000 -0.01365 -0.01546 1.96759 A45 1.85812 -0.00051 0.00000 -0.00935 -0.00969 1.84843 A46 1.90596 -0.00058 0.00000 0.01029 0.01100 1.91695 A47 1.92189 0.00067 0.00000 -0.01341 -0.01293 1.90896 A48 1.98256 0.00116 0.00000 0.00563 0.00235 1.98491 A49 1.93143 -0.00023 0.00000 -0.00353 -0.00225 1.92917 A50 1.86186 -0.00012 0.00000 -0.00742 -0.00664 1.85522 A51 1.91900 -0.00054 0.00000 0.00204 0.00234 1.92134 A52 1.90794 -0.00062 0.00000 -0.00748 -0.00596 1.90198 A53 1.85579 0.00031 0.00000 0.01078 0.01037 1.86616 D1 -0.06869 0.00138 0.00000 0.07469 0.07505 0.00636 D2 -3.02878 0.00162 0.00000 0.04160 0.04104 -2.98774 D3 1.75689 -0.00341 0.00000 0.06809 0.06851 1.82539 D4 -1.20320 -0.00317 0.00000 0.03500 0.03450 -1.16870 D5 -2.85503 0.00334 0.00000 0.11355 0.11425 -2.74079 D6 0.46806 0.00358 0.00000 0.08045 0.08024 0.54830 D7 -0.92259 0.00082 0.00000 0.06062 0.05988 -0.86270 D8 3.10765 0.00013 0.00000 0.02345 0.02359 3.13124 D9 1.19480 0.00149 0.00000 0.02575 0.02646 1.22126 D10 -3.01754 -0.00062 0.00000 0.04265 0.04175 -2.97579 D11 1.01270 -0.00132 0.00000 0.00548 0.00546 1.01815 D12 -0.90016 0.00005 0.00000 0.00778 0.00833 -0.89183 D13 1.12176 0.00241 0.00000 0.06429 0.06420 1.18597 D14 -1.13118 0.00172 0.00000 0.02712 0.02791 -1.10327 D15 -3.04403 0.00308 0.00000 0.02942 0.03078 -3.01325 D16 -1.10061 0.00055 0.00000 0.07239 0.07225 -1.02836 D17 0.91291 0.00084 0.00000 0.07565 0.07589 0.98880 D18 3.06612 0.00154 0.00000 0.05756 0.05730 3.12343 D19 1.69300 -0.00091 0.00000 0.03935 0.03950 1.73250 D20 -2.57666 -0.00061 0.00000 0.04260 0.04314 -2.53352 D21 -0.42345 0.00008 0.00000 0.02451 0.02456 -0.39889 D22 -2.89431 0.00048 0.00000 0.05735 0.05680 -2.83750 D23 -0.88078 0.00078 0.00000 0.06061 0.06044 -0.82034 D24 1.27242 0.00147 0.00000 0.04252 0.04186 1.31428 D25 2.90180 0.00313 0.00000 0.04299 0.04463 2.94643 D26 -0.02619 -0.00082 0.00000 0.00203 0.00364 -0.02255 D27 1.31931 0.00056 0.00000 -0.01106 -0.00942 1.30989 D28 -0.59975 0.00242 0.00000 -0.03865 -0.03757 -0.63732 D29 2.75545 -0.00153 0.00000 -0.07961 -0.07856 2.67689 D30 -2.18223 -0.00015 0.00000 -0.09270 -0.09162 -2.27386 D31 -2.89608 0.00023 0.00000 0.06936 0.07161 -2.82447 D32 -0.72772 0.00021 0.00000 0.07353 0.07471 -0.65301 D33 1.28386 0.00039 0.00000 0.08036 0.08213 1.36599 D34 0.60132 0.00039 0.00000 0.13727 0.13746 0.73878 D35 2.76968 0.00037 0.00000 0.14144 0.14056 2.91024 D36 -1.50193 0.00055 0.00000 0.14827 0.14798 -1.35395 D37 -1.21475 -0.00081 0.00000 -0.04140 -0.04198 -1.25673 D38 1.73914 -0.00043 0.00000 -0.00481 -0.00517 1.73396 D39 0.05227 -0.00380 0.00000 -0.06314 -0.06273 -0.01047 D40 2.98342 0.00000 0.00000 -0.02610 -0.02504 2.95838 D41 1.40866 0.00234 0.00000 -0.03052 -0.03077 1.37789 D42 -2.90402 -0.00382 0.00000 -0.10082 -0.10043 -3.00446 D43 0.02713 -0.00003 0.00000 -0.06378 -0.06274 -0.03561 D44 -1.54763 0.00231 0.00000 -0.06820 -0.06847 -1.61610 D45 0.24816 -0.00108 0.00000 0.02196 0.02129 0.26945 D46 2.59885 -0.00036 0.00000 0.02310 0.02244 2.62129 D47 -1.64833 -0.00020 0.00000 0.01026 0.00999 -1.63834 D48 0.73185 0.00019 0.00000 -0.01597 -0.01688 0.71496 D49 -1.59635 0.00056 0.00000 -0.00192 -0.00210 -1.59844 D50 2.63274 0.00084 0.00000 0.00126 0.00102 2.63376 D51 -1.31258 -0.00038 0.00000 -0.01075 -0.01137 -1.32395 D52 2.64242 -0.00002 0.00000 0.00329 0.00342 2.64583 D53 0.58832 0.00027 0.00000 0.00647 0.00653 0.59485 D54 2.88419 -0.00072 0.00000 -0.02373 -0.02442 2.85977 D55 0.55600 -0.00035 0.00000 -0.00969 -0.00964 0.54636 D56 -1.49810 -0.00007 0.00000 -0.00651 -0.00652 -1.50462 D57 1.82034 -0.00030 0.00000 -0.00246 -0.00328 1.81706 D58 -1.72758 0.00066 0.00000 -0.05953 -0.05927 -1.78685 D59 0.01387 -0.00072 0.00000 -0.05499 -0.05698 -0.04311 D60 2.74914 0.00023 0.00000 -0.11206 -0.11298 2.63616 D61 -2.72390 0.00055 0.00000 0.03678 0.03586 -2.68804 D62 0.01137 0.00150 0.00000 -0.02028 -0.02014 -0.00876 D63 0.33684 -0.00010 0.00000 -0.00503 -0.00464 0.33220 D64 -1.22608 -0.00087 0.00000 -0.00191 -0.00183 -1.22791 D65 1.91230 -0.00141 0.00000 0.00305 0.00241 1.91470 D66 1.94016 0.00136 0.00000 0.05664 0.05556 1.99572 D67 0.37724 0.00059 0.00000 0.05977 0.05837 0.43561 D68 -2.76757 0.00005 0.00000 0.06472 0.06261 -2.70496 D69 -1.57720 0.00023 0.00000 -0.01200 -0.01071 -1.58790 D70 -3.14012 -0.00054 0.00000 -0.00887 -0.00790 3.13517 D71 -0.00174 -0.00108 0.00000 -0.00391 -0.00366 -0.00540 D72 1.49459 -0.00198 0.00000 0.00127 0.00030 1.49489 D73 3.11450 0.00021 0.00000 0.03294 0.03292 -3.13576 D74 -0.01747 -0.00144 0.00000 0.03811 0.03770 0.02023 D75 -2.01934 -0.00133 0.00000 -0.06500 -0.06663 -2.08597 D76 -0.39943 0.00086 0.00000 -0.03334 -0.03401 -0.43343 D77 2.75179 -0.00079 0.00000 -0.02816 -0.02923 2.72256 D78 1.65716 -0.00085 0.00000 -0.00552 -0.00621 1.65095 D79 -0.00927 0.00017 0.00000 0.02782 0.02757 0.01830 D80 3.12977 -0.00026 0.00000 0.03175 0.03093 -3.12249 D81 -1.26548 -0.00008 0.00000 0.00707 0.00712 -1.25836 D82 0.01626 0.00079 0.00000 -0.03998 -0.04017 -0.02390 D83 -3.11774 -0.00051 0.00000 -0.03589 -0.03639 3.12906 D84 -0.09800 0.00026 0.00000 -0.11600 -0.11587 -0.21388 D85 -2.27307 0.00012 0.00000 -0.11712 -0.11648 -2.38955 D86 1.97906 0.00041 0.00000 -0.12697 -0.12688 1.85218 D87 -2.20214 0.00051 0.00000 -0.13339 -0.13337 -2.33551 D88 1.90598 0.00037 0.00000 -0.13451 -0.13398 1.77200 D89 -0.12508 0.00067 0.00000 -0.14436 -0.14437 -0.26945 D90 2.04667 0.00108 0.00000 -0.12041 -0.12061 1.92607 D91 -0.12839 0.00095 0.00000 -0.12153 -0.12121 -0.24961 D92 -2.15945 0.00124 0.00000 -0.13138 -0.13161 -2.29106 Item Value Threshold Converged? Maximum Force 0.014834 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.309948 0.001800 NO RMS Displacement 0.059834 0.001200 NO Predicted change in Energy=-6.655003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462440 -1.166417 1.421031 2 1 0 0.356225 -2.263824 1.437634 3 6 0 0.576459 1.523099 1.059153 4 1 0 0.582768 2.571792 0.718256 5 6 0 -0.547724 -0.362486 1.983764 6 1 0 -1.436627 -0.821370 2.443767 7 6 0 -0.482327 1.018970 1.785646 8 1 0 -1.332579 1.664648 2.056132 9 6 0 -0.111096 -0.766742 -0.595596 10 1 0 0.566460 -1.534884 -0.975483 11 6 0 -0.039166 0.662450 -0.786066 12 1 0 0.744726 1.200163 -1.321347 13 6 0 -1.547867 -1.098483 -0.415853 14 8 0 -2.176762 -2.128692 -0.229117 15 6 0 -1.443423 1.162244 -0.728959 16 8 0 -1.970926 2.259353 -0.829854 17 8 0 -2.310007 0.081485 -0.487445 18 6 0 1.851379 -0.649717 1.262008 19 1 0 2.481433 -1.035202 2.109482 20 1 0 2.309374 -1.065372 0.323932 21 6 0 1.912557 0.871004 1.223043 22 1 0 2.615610 1.207399 0.417655 23 1 0 2.329708 1.246075 2.200279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102659 0.000000 3 C 2.716147 3.812156 0.000000 4 H 3.805599 4.894079 1.102728 0.000000 5 C 1.408334 2.174964 2.382041 3.389618 0.000000 6 H 2.184376 2.511433 3.386179 4.309164 1.101057 7 C 2.408619 3.406026 1.379480 2.164488 1.397121 8 H 3.411800 4.320589 2.158340 2.506268 2.174973 9 C 2.134355 2.567814 2.907627 3.654239 2.647105 10 H 2.426905 2.529562 3.673024 4.442275 3.372398 11 C 2.909922 3.696519 2.127098 2.509058 2.996846 12 H 3.633322 4.445460 2.408191 2.463245 3.877636 13 C 2.723984 2.901551 3.682539 4.392803 2.701876 14 O 3.257967 3.035184 4.751363 5.532366 3.266511 15 C 3.698301 4.435177 2.721669 2.861242 3.238200 16 O 4.766934 5.569224 3.255702 3.002602 4.100730 17 O 3.589708 4.039207 3.577975 4.002935 3.067511 18 C 1.490443 2.207186 2.527390 3.504734 2.521731 19 H 2.137175 2.545074 3.358127 4.307069 3.105503 20 H 2.150582 2.547824 3.200582 4.045445 3.378180 21 C 2.508611 3.506475 1.495742 2.217167 2.855377 22 H 3.358260 4.265508 2.160861 2.466652 3.863148 23 H 3.148656 4.098250 2.110164 2.646832 3.303629 6 7 8 9 10 6 H 0.000000 7 C 2.175009 0.000000 8 H 2.518208 1.101359 0.000000 9 C 3.316285 2.999482 3.799386 0.000000 10 H 4.026503 3.904607 4.799379 1.092447 0.000000 11 C 3.819220 2.633857 3.279544 1.443621 2.287125 12 H 4.798019 3.345429 3.992281 2.264478 2.762587 13 C 2.875168 3.235054 3.713751 1.485486 2.230249 14 O 3.066137 4.103432 4.508263 2.501238 2.904297 15 C 3.741786 2.695824 2.832212 2.348162 3.372670 16 O 4.526912 3.255045 3.014975 3.559647 4.566812 17 O 3.189035 3.063696 3.151437 2.359320 3.335399 18 C 3.498143 2.916315 4.015534 2.704755 2.727802 19 H 3.938104 3.620548 4.673193 3.756425 3.665217 20 H 4.311120 3.778185 4.870046 2.606413 2.224112 21 C 3.946053 2.464525 3.443083 3.175663 3.526159 22 H 4.964036 3.391772 4.299056 3.515513 3.695939 23 H 4.303359 2.851498 3.688947 4.222070 4.574740 11 12 13 14 15 11 C 0.000000 12 H 1.090939 0.000000 13 C 2.348216 3.370412 0.000000 14 O 3.559492 4.561726 1.221357 0.000000 15 C 1.491641 2.267236 2.284695 3.408503 0.000000 16 O 2.506733 2.956047 3.409609 4.433756 1.221510 17 O 2.362924 3.358307 1.406522 2.229208 1.406178 18 C 3.080674 3.364590 3.817261 4.542768 4.254747 19 H 4.197576 4.447876 4.755689 5.325744 5.318836 20 H 3.119793 3.207447 3.927682 4.643483 4.489359 21 C 2.808780 2.818883 4.305740 5.275366 3.893294 22 H 2.965426 2.554288 4.831807 5.874917 4.218117 23 H 3.856221 3.862140 5.232273 6.131826 4.777445 16 17 18 19 20 16 O 0.000000 17 O 2.230545 0.000000 18 C 5.239141 4.573005 0.000000 19 H 6.270350 5.563175 1.124179 0.000000 20 H 5.541299 4.828281 1.123617 1.794074 0.000000 21 C 4.606880 4.623760 1.522450 2.177847 2.171501 22 H 4.868182 5.133087 2.178499 2.812390 2.295224 23 H 5.357602 5.486992 2.168681 2.288119 2.977226 21 22 23 21 C 0.000000 22 H 1.120756 0.000000 23 H 1.126802 1.805819 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 -1.251195 -1.357506 -0.302567 2 1 0 -1.137589 -2.451950 -0.230844 3 6 0 -1.241584 1.358505 -0.277203 4 1 0 -1.104306 2.440659 -0.115630 5 6 0 -0.684288 -0.670619 -1.393534 6 1 0 -0.135586 -1.218274 -2.175407 7 6 0 -0.679089 0.726232 -1.366604 8 1 0 -0.098788 1.298741 -2.107197 9 6 0 0.248353 -0.735359 1.082986 10 1 0 -0.124357 -1.422754 1.845885 11 6 0 0.242746 0.708144 1.100600 12 1 0 -0.179545 1.339017 1.884065 13 6 0 1.407780 -1.144446 0.249291 14 8 0 1.885262 -2.214356 -0.095697 15 6 0 1.412921 1.140000 0.282565 16 8 0 1.889031 2.218991 -0.035532 17 8 0 2.069483 0.003617 -0.222307 18 6 0 -2.384843 -0.769515 0.465891 19 1 0 -3.344985 -1.230954 0.106753 20 1 0 -2.296638 -1.047346 1.551038 21 6 0 -2.459963 0.745602 0.336921 22 1 0 -2.670910 1.206952 1.336296 23 1 0 -3.322529 1.013663 -0.336729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680983 0.9009830 0.6716813 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 471.9953961526 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.002928 -0.003449 0.012897 Ang= 1.57 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) = -0.475225901402E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.007164315 0.006100232 -0.005170316 2 1 -0.000863448 0.000268263 -0.000590921 3 6 0.020655155 0.003880811 -0.018062413 4 1 0.000107155 0.000739758 0.001407732 5 6 0.007704013 0.002046635 0.003157640 6 1 0.000657665 0.000008365 -0.000644601 7 6 -0.020936895 -0.015403522 0.015835724 8 1 -0.000927466 -0.000683305 0.000818650 9 6 0.000286923 0.019885670 0.005437079 10 1 0.002053753 0.004039436 -0.001592063 11 6 -0.000105209 -0.022552498 0.010946423 12 1 -0.000706429 -0.001383100 -0.001486133 13 6 -0.000787292 0.000969163 -0.003896315 14 8 -0.000222814 -0.001154971 0.000006327 15 6 0.004063518 -0.001834368 -0.002872511 16 8 0.000533882 0.000124934 -0.000738389 17 8 -0.003543215 0.001036735 -0.000850080 18 6 -0.000877930 0.002459845 -0.000875617 19 1 -0.000740132 0.000950923 0.001219037 20 1 -0.000124363 -0.000916262 0.000155579 21 6 0.000441895 0.001733897 -0.001004872 22 1 -0.000594091 -0.000353085 -0.000732426 23 1 0.001089639 0.000036446 -0.000467534 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552498 RMS 0.006648949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025182689 RMS 0.003083028 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 --- -0.20342 -0.00625 0.00330 0.00613 0.00887 Eigenvalues --- 0.01124 0.01221 0.01661 0.01728 0.01999 Eigenvalues --- 0.02088 0.02432 0.02609 0.02880 0.03031 Eigenvalues --- 0.03220 0.03480 0.03605 0.03726 0.04035 Eigenvalues --- 0.04102 0.04266 0.04561 0.04909 0.05218 Eigenvalues --- 0.05814 0.06002 0.06394 0.07076 0.07372 Eigenvalues --- 0.07504 0.07879 0.08420 0.09211 0.09920 Eigenvalues --- 0.11010 0.11457 0.14522 0.15714 0.18525 Eigenvalues --- 0.23252 0.26594 0.27311 0.29331 0.31375 Eigenvalues --- 0.31725 0.32137 0.32245 0.32340 0.32572 Eigenvalues --- 0.32850 0.33637 0.34954 0.36374 0.36598 Eigenvalues --- 0.37028 0.39335 0.40274 0.42062 0.51227 Eigenvalues --- 0.67676 1.18330 1.19146 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.49769 -0.29874 -0.24191 0.22557 0.19494 D28 D39 D60 A6 D30 1 -0.17541 0.16484 -0.14390 -0.14200 -0.13593 RFO step: Lambda0=2.513125389D-04 Lambda=-9.20340517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.05840077 RMS(Int)= 0.00198943 Iteration 2 RMS(Cart)= 0.00225374 RMS(Int)= 0.00078642 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00078641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08372 -0.00019 0.00000 0.00045 0.00045 2.08417 R2 2.66137 -0.00488 0.00000 -0.01629 -0.01682 2.64454 R3 4.03335 -0.00662 0.00000 -0.00538 -0.00503 4.02831 R4 2.81653 0.00186 0.00000 0.00341 0.00338 2.81990 R5 2.08385 0.00027 0.00000 -0.00041 -0.00041 2.08344 R6 2.60684 0.02518 0.00000 0.08452 0.08474 2.69158 R7 2.82654 -0.00466 0.00000 -0.01945 -0.01998 2.80656 R8 2.08070 -0.00083 0.00000 -0.00180 -0.00185 2.07885 R9 2.64018 -0.00736 0.00000 -0.01791 -0.01725 2.62292 R10 5.43328 0.00239 0.00000 0.18054 0.18078 5.61406 R11 2.08127 0.00052 0.00000 -0.00310 -0.00310 2.07817 R12 5.09437 -0.00108 0.00000 0.05915 0.05895 5.15332 R13 2.06442 -0.00101 0.00000 0.00278 0.00278 2.06721 R14 2.72805 -0.02160 0.00000 -0.07914 -0.07909 2.64896 R15 2.80716 0.00090 0.00000 0.00394 0.00383 2.81099 R16 2.06158 -0.00046 0.00000 0.00614 0.00614 2.06772 R17 2.81879 0.00003 0.00000 -0.02195 -0.02153 2.79726 R18 2.30803 0.00109 0.00000 -0.00007 -0.00007 2.30796 R19 2.65794 -0.00194 0.00000 0.00176 0.00141 2.65935 R20 2.30832 -0.00006 0.00000 -0.00012 -0.00012 2.30820 R21 2.65729 -0.00116 0.00000 0.00533 0.00559 2.66288 R22 2.12439 0.00018 0.00000 0.00050 0.00050 2.12489 R23 2.12333 0.00016 0.00000 0.00236 0.00236 2.12569 R24 2.87701 -0.00353 0.00000 -0.00855 -0.00913 2.86788 R25 2.11792 0.00005 0.00000 -0.00022 -0.00022 2.11770 R26 2.12935 0.00001 0.00000 0.00097 0.00097 2.13031 A1 2.08634 -0.00149 0.00000 0.01111 0.01111 2.09746 A2 1.74641 0.00109 0.00000 -0.01385 -0.01378 1.73262 A3 2.02239 -0.00142 0.00000 -0.02383 -0.02363 1.99876 A4 1.64877 0.00202 0.00000 0.00950 0.00903 1.65780 A5 2.10966 0.00311 0.00000 0.01061 0.01041 2.12007 A6 1.65559 -0.00358 0.00000 0.01003 0.01017 1.66576 A7 2.11150 0.00018 0.00000 -0.00252 -0.00203 2.10947 A8 2.03015 -0.00060 0.00000 -0.00418 -0.00384 2.02630 A9 2.05848 0.00022 0.00000 -0.00952 -0.01119 2.04728 A10 2.10377 0.00005 0.00000 0.00047 -0.00037 2.10340 A11 2.06485 -0.00177 0.00000 -0.00211 -0.00304 2.06182 A12 2.10497 0.00155 0.00000 0.00206 0.00376 2.10873 A13 1.21949 -0.00027 0.00000 -0.00766 -0.00900 1.21049 A14 2.06231 -0.00152 0.00000 -0.01980 -0.02039 2.04192 A15 2.10322 -0.00001 0.00000 -0.00734 -0.00721 2.09602 A16 1.33149 -0.00309 0.00000 -0.02289 -0.02230 1.30919 A17 2.10449 0.00129 0.00000 0.02797 0.02835 2.13284 A18 1.73973 0.00041 0.00000 0.02701 0.02574 1.76547 A19 1.49342 0.00119 0.00000 -0.00235 -0.00252 1.49090 A20 1.60103 -0.00003 0.00000 0.01193 0.00568 1.60671 A21 1.87199 -0.00055 0.00000 -0.03783 -0.03826 1.83373 A22 1.67474 0.00111 0.00000 0.07501 0.07445 1.74919 A23 2.23868 -0.00217 0.00000 -0.09029 -0.08986 2.14882 A24 2.07708 -0.00002 0.00000 0.07329 0.07213 2.14921 A25 1.86006 0.00205 0.00000 0.00320 0.00348 1.86354 A26 2.20000 -0.00203 0.00000 -0.03041 -0.03028 2.16972 A27 1.85434 0.00213 0.00000 0.02022 0.01976 1.87410 A28 2.12950 -0.00096 0.00000 -0.00069 -0.00051 2.12900 A29 1.63224 -0.00248 0.00000 -0.06434 -0.06391 1.56832 A30 1.51993 0.00125 0.00000 0.03129 0.03186 1.55179 A31 1.56153 0.00181 0.00000 0.03493 0.03365 1.59518 A32 2.35308 -0.00047 0.00000 -0.00099 -0.00055 2.35253 A33 1.90772 0.00028 0.00000 -0.00339 -0.00373 1.90399 A34 2.02239 0.00019 0.00000 0.00439 0.00427 2.02666 A35 1.24747 -0.00208 0.00000 -0.01479 -0.01516 1.23231 A36 1.85328 0.00058 0.00000 0.02310 0.02362 1.87689 A37 1.58945 0.00173 0.00000 -0.00619 -0.00682 1.58263 A38 2.35227 0.00090 0.00000 0.00489 0.00511 2.35737 A39 1.90627 0.00036 0.00000 -0.00388 -0.00402 1.90226 A40 2.02457 -0.00127 0.00000 -0.00094 -0.00104 2.02353 A41 1.89609 -0.00485 0.00000 -0.01717 -0.01743 1.87866 A42 1.89967 -0.00175 0.00000 0.00719 0.00802 1.90769 A43 1.91844 -0.00131 0.00000 -0.01512 -0.01459 1.90384 A44 1.96759 0.00418 0.00000 0.00844 0.00623 1.97381 A45 1.84843 0.00100 0.00000 -0.00088 -0.00119 1.84724 A46 1.91695 -0.00038 0.00000 -0.00797 -0.00767 1.90929 A47 1.90896 -0.00194 0.00000 0.00767 0.00869 1.91766 A48 1.98491 -0.00461 0.00000 -0.02999 -0.03228 1.95263 A49 1.92917 0.00074 0.00000 0.01010 0.01101 1.94018 A50 1.85522 0.00243 0.00000 0.01270 0.01304 1.86826 A51 1.92134 0.00205 0.00000 0.01254 0.01358 1.93492 A52 1.90198 0.00020 0.00000 -0.00438 -0.00410 1.89788 A53 1.86616 -0.00061 0.00000 0.00036 -0.00001 1.86615 D1 0.00636 -0.00168 0.00000 0.00822 0.00850 0.01486 D2 -2.98774 -0.00047 0.00000 0.00483 0.00542 -2.98232 D3 1.82539 0.00049 0.00000 0.00023 0.00036 1.82576 D4 -1.16870 0.00170 0.00000 -0.00316 -0.00272 -1.17142 D5 -2.74079 -0.00196 0.00000 0.01966 0.01990 -2.72089 D6 0.54830 -0.00075 0.00000 0.01627 0.01682 0.56512 D7 -0.86270 -0.00182 0.00000 -0.03185 -0.03199 -0.89469 D8 3.13124 0.00073 0.00000 0.07336 0.07280 -3.07914 D9 1.22126 -0.00175 0.00000 0.05080 0.05207 1.27333 D10 -2.97579 -0.00101 0.00000 -0.04301 -0.04297 -3.01876 D11 1.01815 0.00154 0.00000 0.06220 0.06182 1.07998 D12 -0.89183 -0.00093 0.00000 0.03964 0.04108 -0.85074 D13 1.18597 -0.00395 0.00000 -0.05661 -0.05653 1.12944 D14 -1.10327 -0.00140 0.00000 0.04860 0.04826 -1.05501 D15 -3.01325 -0.00388 0.00000 0.02604 0.02752 -2.98573 D16 -1.02836 -0.00123 0.00000 0.06808 0.06813 -0.96023 D17 0.98880 -0.00175 0.00000 0.06275 0.06312 1.05192 D18 3.12343 -0.00229 0.00000 0.06751 0.06799 -3.09177 D19 1.73250 -0.00103 0.00000 0.06423 0.06433 1.79683 D20 -2.53352 -0.00155 0.00000 0.05889 0.05932 -2.47420 D21 -0.39889 -0.00209 0.00000 0.06365 0.06418 -0.33471 D22 -2.83750 -0.00032 0.00000 0.08341 0.08328 -2.75422 D23 -0.82034 -0.00084 0.00000 0.07808 0.07828 -0.74207 D24 1.31428 -0.00138 0.00000 0.08284 0.08314 1.39743 D25 2.94643 -0.00118 0.00000 0.02355 0.02313 2.96956 D26 -0.02255 0.00022 0.00000 0.01538 0.01539 -0.00716 D27 1.30989 -0.00037 0.00000 0.00016 0.00039 1.31028 D28 -0.63732 -0.00183 0.00000 -0.01835 -0.01860 -0.65591 D29 2.67689 -0.00042 0.00000 -0.02653 -0.02633 2.65055 D30 -2.27386 -0.00102 0.00000 -0.04174 -0.04133 -2.31519 D31 -2.82447 -0.00164 0.00000 0.06072 0.06028 -2.76419 D32 -0.65301 -0.00181 0.00000 0.06269 0.06245 -0.59056 D33 1.36599 -0.00081 0.00000 0.07528 0.07560 1.44158 D34 0.73878 -0.00120 0.00000 0.10018 0.09944 0.83822 D35 2.91024 -0.00138 0.00000 0.10215 0.10161 3.01185 D36 -1.35395 -0.00037 0.00000 0.11474 0.11475 -1.23919 D37 -1.25673 0.00085 0.00000 -0.03013 -0.02938 -1.28610 D38 1.73396 -0.00067 0.00000 -0.02702 -0.02680 1.70717 D39 -0.01047 0.00080 0.00000 -0.04568 -0.04534 -0.05581 D40 2.95838 -0.00074 0.00000 -0.04114 -0.04122 2.91716 D41 1.37789 -0.00261 0.00000 -0.05932 -0.05957 1.31832 D42 -3.00446 0.00214 0.00000 -0.04893 -0.04807 -3.05253 D43 -0.03561 0.00061 0.00000 -0.04439 -0.04395 -0.07956 D44 -1.61610 -0.00126 0.00000 -0.06257 -0.06230 -1.67840 D45 0.26945 0.00014 0.00000 0.05416 0.05345 0.32291 D46 2.62129 -0.00026 0.00000 0.05499 0.05440 2.67569 D47 -1.63834 -0.00022 0.00000 0.05615 0.05722 -1.58112 D48 0.71496 0.00115 0.00000 0.05352 0.05325 0.76821 D49 -1.59844 0.00048 0.00000 0.05397 0.05373 -1.54472 D50 2.63376 0.00114 0.00000 0.05307 0.05308 2.68684 D51 -1.32395 0.00300 0.00000 0.08055 0.08115 -1.24280 D52 2.64583 0.00233 0.00000 0.08101 0.08163 2.72746 D53 0.59485 0.00299 0.00000 0.08011 0.08098 0.67583 D54 2.85977 0.00151 0.00000 0.05227 0.05225 2.91201 D55 0.54636 0.00084 0.00000 0.05272 0.05273 0.59909 D56 -1.50462 0.00150 0.00000 0.05182 0.05208 -1.45255 D57 1.81706 -0.00090 0.00000 -0.05725 -0.05648 1.76058 D58 -1.78685 -0.00280 0.00000 -0.07841 -0.07726 -1.86411 D59 -0.04311 0.00086 0.00000 0.01127 0.01110 -0.03202 D60 2.63616 -0.00105 0.00000 -0.00989 -0.00968 2.62648 D61 -2.68804 0.00091 0.00000 0.01328 0.01280 -2.67523 D62 -0.00876 -0.00100 0.00000 -0.00788 -0.00798 -0.01674 D63 0.33220 -0.00044 0.00000 -0.04438 -0.04341 0.28879 D64 -1.22791 0.00028 0.00000 -0.02457 -0.02485 -1.25277 D65 1.91470 0.00063 0.00000 -0.03011 -0.03017 1.88454 D66 1.99572 0.00015 0.00000 0.02335 0.02588 2.02160 D67 0.43561 0.00087 0.00000 0.04315 0.04443 0.48004 D68 -2.70496 0.00122 0.00000 0.03761 0.03912 -2.66584 D69 -1.58790 -0.00070 0.00000 -0.03135 -0.03060 -1.61851 D70 3.13517 0.00002 0.00000 -0.01155 -0.01205 3.12312 D71 -0.00540 0.00037 0.00000 -0.01709 -0.01736 -0.02276 D72 1.49489 0.00235 0.00000 0.01921 0.01880 1.51368 D73 -3.13576 0.00093 0.00000 0.03671 0.03668 -3.09908 D74 0.02023 0.00134 0.00000 0.03037 0.03075 0.05098 D75 -2.08597 0.00014 0.00000 -0.01094 -0.01132 -2.09729 D76 -0.43343 -0.00128 0.00000 0.00656 0.00657 -0.42687 D77 2.72256 -0.00087 0.00000 0.00022 0.00064 2.72320 D78 1.65095 -0.00158 0.00000 -0.01975 -0.01987 1.63108 D79 0.01830 0.00041 0.00000 0.03623 0.03616 0.05446 D80 -3.12249 0.00069 0.00000 0.03187 0.03196 -3.09052 D81 -1.25836 0.00060 0.00000 -0.02351 -0.02278 -1.28114 D82 -0.02390 -0.00102 0.00000 -0.04109 -0.04095 -0.06485 D83 3.12906 -0.00072 0.00000 -0.04616 -0.04567 3.08339 D84 -0.21388 -0.00035 0.00000 -0.12090 -0.12068 -0.33455 D85 -2.38955 0.00051 0.00000 -0.12170 -0.12157 -2.51112 D86 1.85218 -0.00005 0.00000 -0.12674 -0.12693 1.72525 D87 -2.33551 -0.00068 0.00000 -0.13017 -0.12970 -2.46520 D88 1.77200 0.00018 0.00000 -0.13096 -0.13059 1.64142 D89 -0.26945 -0.00038 0.00000 -0.13601 -0.13595 -0.40540 D90 1.92607 -0.00056 0.00000 -0.12898 -0.12884 1.79723 D91 -0.24961 0.00030 0.00000 -0.12977 -0.12973 -0.37934 D92 -2.29106 -0.00026 0.00000 -0.13481 -0.13509 -2.42615 Item Value Threshold Converged? Maximum Force 0.025183 0.000450 NO RMS Force 0.003083 0.000300 NO Maximum Displacement 0.255075 0.001800 NO RMS Displacement 0.058454 0.001200 NO Predicted change in Energy=-6.058350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481573 -1.144973 1.427337 2 1 0 0.415461 -2.245677 1.448796 3 6 0 0.590731 1.521382 1.047586 4 1 0 0.591542 2.567802 0.700409 5 6 0 -0.521982 -0.368369 2.017401 6 1 0 -1.376347 -0.846761 2.518777 7 6 0 -0.500539 1.002590 1.801691 8 1 0 -1.354771 1.648586 2.051412 9 6 0 -0.169846 -0.800700 -0.572972 10 1 0 0.548907 -1.521822 -0.973014 11 6 0 -0.051835 0.583315 -0.761468 12 1 0 0.773849 1.065183 -1.293727 13 6 0 -1.621611 -1.092444 -0.431704 14 8 0 -2.283774 -2.105686 -0.268919 15 6 0 -1.420232 1.147776 -0.761454 16 8 0 -1.896187 2.261562 -0.919190 17 8 0 -2.342872 0.113606 -0.506725 18 6 0 1.859749 -0.611238 1.221169 19 1 0 2.544401 -1.037181 2.004877 20 1 0 2.253904 -0.981800 0.234941 21 6 0 1.923926 0.904365 1.265783 22 1 0 2.675137 1.293803 0.531036 23 1 0 2.271451 1.222172 2.290018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102896 0.000000 3 C 2.695473 3.792416 0.000000 4 H 3.784867 4.874492 1.102510 0.000000 5 C 1.399433 2.174028 2.397880 3.405217 0.000000 6 H 2.175324 2.512449 3.412022 4.340310 1.100080 7 C 2.390964 3.393350 1.424320 2.203487 1.387990 8 H 3.400824 4.319971 2.192903 2.541319 2.182384 9 C 2.131691 2.553054 2.932021 3.680763 2.649706 10 H 2.430686 2.531192 3.653172 4.418958 3.379325 11 C 2.839432 3.620335 2.136712 2.547393 2.974702 12 H 3.517728 4.314124 2.392362 2.503533 3.833773 13 C 2.807522 3.002647 3.730260 4.424605 2.780573 14 O 3.383400 3.202501 4.811609 5.572121 3.368893 15 C 3.696535 4.446402 2.730600 2.863695 3.290529 16 O 4.771207 5.591626 3.255892 2.984238 4.174751 17 O 3.647205 4.122945 3.606069 4.011363 3.149468 18 C 1.492229 2.192982 2.487691 3.462057 2.523016 19 H 2.144861 2.510393 3.358493 4.302464 3.138498 20 H 2.142333 2.539823 3.113271 3.947123 3.355444 21 C 2.511229 3.497388 1.485170 2.204976 2.857839 22 H 3.400398 4.298410 2.159482 2.448087 3.897905 23 H 3.090511 4.022229 2.111394 2.675756 3.226051 6 7 8 9 10 6 H 0.000000 7 C 2.168260 0.000000 8 H 2.538829 1.099720 0.000000 9 C 3.319138 3.000039 3.780270 0.000000 10 H 4.044121 3.895251 4.777304 1.093918 0.000000 11 C 3.815685 2.635699 3.277917 1.401768 2.199374 12 H 4.776406 3.348073 4.007660 2.211689 2.616496 13 C 2.970833 3.260984 3.708141 1.487513 2.277836 14 O 3.190543 4.138687 4.510160 2.502824 2.976697 15 C 3.839273 2.727018 2.857851 2.322832 3.324007 16 O 4.663853 3.306968 3.081127 3.532360 4.505040 17 O 3.318152 3.084358 3.142701 2.358471 3.354764 18 C 3.494506 2.917602 4.016123 2.715528 2.713284 19 H 3.958865 3.670641 4.734876 3.750782 3.617279 20 H 4.291021 3.738912 4.820895 2.561266 2.158192 21 C 3.940588 2.484929 3.452670 3.266824 3.576209 22 H 4.994761 3.432824 4.321755 3.701311 3.835461 23 H 4.199910 2.823227 3.658995 4.271844 4.598265 11 12 13 14 15 11 C 0.000000 12 H 1.094189 0.000000 13 C 2.319722 3.337164 0.000000 14 O 3.529147 4.522576 1.221318 0.000000 15 C 1.480246 2.259231 2.273296 3.401957 0.000000 16 O 2.498605 2.949693 3.400351 4.432373 1.221447 17 O 2.352524 3.352434 1.407267 2.232779 1.409134 18 C 3.001992 3.211584 3.883737 4.650002 4.217013 19 H 4.125423 4.293667 4.826555 5.442712 5.305180 20 H 2.959534 2.952546 3.933990 4.701862 4.362014 21 C 2.848938 2.810628 4.409029 5.396337 3.918204 22 H 3.100280 2.645170 5.008301 6.065249 4.296964 23 H 3.888105 3.887246 5.284047 6.194584 4.790150 16 17 18 19 20 16 O 0.000000 17 O 2.232346 0.000000 18 C 5.190488 4.601417 0.000000 19 H 6.257051 5.614079 1.124444 0.000000 20 H 5.392093 4.783338 1.124865 1.794472 0.000000 21 C 4.605361 4.687498 1.517617 2.168145 2.174658 22 H 4.892516 5.258348 2.184106 2.760939 2.333126 23 H 5.361767 5.508417 2.161788 2.293574 3.013493 21 22 23 21 C 0.000000 22 H 1.120639 0.000000 23 H 1.127312 1.806131 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 -1.238822 -1.388176 -0.260586 2 1 0 -1.123553 -2.479325 -0.148847 3 6 0 -1.307938 1.306343 -0.279761 4 1 0 -1.198419 2.394585 -0.140970 5 6 0 -0.724596 -0.738339 -1.388281 6 1 0 -0.214542 -1.309541 -2.178059 7 6 0 -0.719949 0.649606 -1.398534 8 1 0 -0.153166 1.228295 -2.142348 9 6 0 0.314166 -0.742821 1.049319 10 1 0 -0.055186 -1.374597 1.862397 11 6 0 0.221189 0.655789 1.063402 12 1 0 -0.248766 1.234728 1.864166 13 6 0 1.508590 -1.085418 0.231595 14 8 0 2.058925 -2.126036 -0.093773 15 6 0 1.361690 1.182598 0.280550 16 8 0 1.780612 2.296479 0.005402 17 8 0 2.090564 0.100862 -0.252601 18 6 0 -2.352317 -0.798007 0.538523 19 1 0 -3.311506 -1.328601 0.287922 20 1 0 -2.167388 -0.997223 1.630052 21 6 0 -2.525579 0.691983 0.308152 22 1 0 -2.822979 1.210451 1.256085 23 1 0 -3.363902 0.849448 -0.428904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790289 0.8796486 0.6624239 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 471.0423977234 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.004719 -0.003973 -0.020159 Ang= 2.42 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) = -0.472421860684E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.001138264 -0.004590453 -0.008283946 2 1 -0.002070473 -0.000164987 0.000158324 3 6 -0.020434080 -0.005432497 0.005572799 4 1 -0.002766819 -0.000829226 0.000574441 5 6 -0.000076069 0.003543592 0.006066176 6 1 -0.000708507 -0.000389485 -0.000704318 7 6 0.015482550 0.008539626 -0.008446144 8 1 0.000260342 -0.001046167 0.000700803 9 6 0.005171242 -0.015863704 0.010398870 10 1 -0.003584657 -0.003791321 0.000628726 11 6 0.013891054 0.023056810 0.001269462 12 1 -0.001276596 0.001331878 -0.001309511 13 6 -0.001526058 -0.006339399 -0.000038694 14 8 0.000382468 0.000275767 -0.000100334 15 6 -0.005861815 0.005454122 -0.000875337 16 8 0.000098578 0.000531918 -0.000281737 17 8 -0.000837737 -0.000273304 -0.002616661 18 6 0.002257901 -0.002346578 -0.001823761 19 1 -0.001362972 0.000153538 0.001311517 20 1 0.000970539 0.000143947 0.000515230 21 6 0.000590523 -0.001860001 -0.001222303 22 1 -0.000645177 -0.001064080 -0.000970607 23 1 0.000907498 0.000960003 -0.000522994 ------------------------------------------------------------------- Cartesian Forces: Max 0.023056810 RMS 0.005783428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022018444 RMS 0.003052408 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19977 -0.00514 0.00376 0.00608 0.00910 Eigenvalues --- 0.01140 0.01229 0.01662 0.01742 0.02008 Eigenvalues --- 0.02086 0.02592 0.02642 0.02881 0.03037 Eigenvalues --- 0.03318 0.03494 0.03710 0.03737 0.04032 Eigenvalues --- 0.04110 0.04323 0.04754 0.04925 0.05427 Eigenvalues --- 0.05830 0.06041 0.06426 0.07105 0.07370 Eigenvalues --- 0.07552 0.07900 0.08448 0.09234 0.09947 Eigenvalues --- 0.10972 0.11436 0.14477 0.15629 0.18503 Eigenvalues --- 0.23275 0.26537 0.27267 0.29587 0.31341 Eigenvalues --- 0.31711 0.32130 0.32248 0.32341 0.32595 Eigenvalues --- 0.32815 0.33860 0.34925 0.36421 0.36682 Eigenvalues --- 0.37007 0.39326 0.41765 0.42052 0.52060 Eigenvalues --- 0.67770 1.18328 1.19146 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.49755 -0.30260 -0.22975 0.21162 0.18274 D28 D39 D30 D60 D41 1 -0.17632 0.15475 -0.14792 -0.14275 -0.14009 RFO step: Lambda0=1.759714087D-03 Lambda=-6.79998564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.05717617 RMS(Int)= 0.00183028 Iteration 2 RMS(Cart)= 0.00227855 RMS(Int)= 0.00051993 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00051993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08417 0.00029 0.00000 0.00038 0.00038 2.08455 R2 2.64454 0.00250 0.00000 -0.02245 -0.02323 2.62132 R3 4.02831 -0.00888 0.00000 -0.05406 -0.05370 3.97461 R4 2.81990 -0.00175 0.00000 0.01364 0.01336 2.83327 R5 2.08344 -0.00097 0.00000 -0.00143 -0.00143 2.08202 R6 2.69158 -0.02015 0.00000 -0.07052 -0.07051 2.62107 R7 2.80656 0.00609 0.00000 0.00724 0.00782 2.81438 R8 2.07885 -0.00013 0.00000 0.00164 0.00203 2.08088 R9 2.62292 0.00098 0.00000 -0.00302 -0.00350 2.61942 R10 5.61406 0.00273 0.00000 0.17745 0.17693 5.79099 R11 2.07817 -0.00066 0.00000 0.00287 0.00287 2.08104 R12 5.15332 -0.00205 0.00000 0.11713 0.11746 5.27078 R13 2.06721 -0.00009 0.00000 -0.00205 -0.00205 2.06515 R14 2.64896 0.02202 0.00000 0.05212 0.05248 2.70144 R15 2.81099 0.00147 0.00000 -0.00102 -0.00085 2.81014 R16 2.06772 0.00026 0.00000 -0.00372 -0.00372 2.06400 R17 2.79726 0.00710 0.00000 0.00086 0.00101 2.79827 R18 2.30796 -0.00045 0.00000 -0.00055 -0.00055 2.30740 R19 2.65935 0.00426 0.00000 0.00214 0.00208 2.66143 R20 2.30820 0.00048 0.00000 -0.00028 -0.00028 2.30792 R21 2.66288 0.00359 0.00000 0.00366 0.00345 2.66633 R22 2.12489 0.00003 0.00000 -0.00158 -0.00158 2.12331 R23 2.12569 -0.00016 0.00000 -0.00019 -0.00019 2.12550 R24 2.86788 0.00247 0.00000 0.00849 0.00859 2.87647 R25 2.11770 -0.00017 0.00000 -0.00040 -0.00040 2.11730 R26 2.13031 0.00008 0.00000 0.00051 0.00051 2.13082 A1 2.09746 -0.00098 0.00000 -0.01481 -0.01533 2.08213 A2 1.73262 0.00157 0.00000 0.00662 0.00770 1.74032 A3 1.99876 0.00244 0.00000 0.02653 0.02698 2.02574 A4 1.65780 0.00148 0.00000 0.02890 0.02875 1.68654 A5 2.12007 -0.00087 0.00000 -0.00651 -0.00642 2.11365 A6 1.66576 -0.00470 0.00000 -0.05089 -0.05155 1.61421 A7 2.10947 -0.00238 0.00000 -0.02362 -0.02431 2.08515 A8 2.02630 0.00253 0.00000 0.04297 0.04335 2.06965 A9 2.04728 -0.00016 0.00000 0.00550 0.00422 2.05150 A10 2.10340 -0.00062 0.00000 0.00548 0.00521 2.10861 A11 2.06182 0.00210 0.00000 0.00335 0.00169 2.06350 A12 2.10873 -0.00169 0.00000 -0.01274 -0.01121 2.09752 A13 1.21049 -0.00153 0.00000 -0.02596 -0.02614 1.18435 A14 2.04192 0.00103 0.00000 0.02743 0.02658 2.06850 A15 2.09602 0.00018 0.00000 0.01087 0.01124 2.10725 A16 1.30919 -0.00766 0.00000 -0.00505 -0.00502 1.30416 A17 2.13284 -0.00165 0.00000 -0.03436 -0.03417 2.09868 A18 1.76547 0.00349 0.00000 0.04138 0.04079 1.80626 A19 1.49090 0.00174 0.00000 -0.00661 -0.00557 1.48533 A20 1.60671 -0.00054 0.00000 -0.08499 -0.08486 1.52185 A21 1.83373 -0.00059 0.00000 0.02568 0.02546 1.85919 A22 1.74919 0.00082 0.00000 0.04210 0.04223 1.79143 A23 2.14882 0.00246 0.00000 0.02959 0.02963 2.17846 A24 2.14921 -0.00225 0.00000 -0.00547 -0.00477 2.14444 A25 1.86354 -0.00007 0.00000 -0.00979 -0.01077 1.85277 A26 2.16972 0.00415 0.00000 0.02820 0.02776 2.19747 A27 1.87410 -0.00442 0.00000 -0.00184 -0.00133 1.87276 A28 2.12900 -0.00033 0.00000 -0.00550 -0.00644 2.12255 A29 1.56832 -0.00132 0.00000 -0.04766 -0.04778 1.52054 A30 1.55179 0.00102 0.00000 0.01977 0.02028 1.57207 A31 1.59518 0.00068 0.00000 0.03601 0.03536 1.63054 A32 2.35253 -0.00059 0.00000 -0.00140 -0.00135 2.35118 A33 1.90399 0.00011 0.00000 0.00307 0.00340 1.90738 A34 2.02666 0.00048 0.00000 -0.00166 -0.00204 2.02462 A35 1.23231 -0.00184 0.00000 -0.01974 -0.01980 1.21250 A36 1.87689 0.00229 0.00000 0.04649 0.04659 1.92348 A37 1.58263 -0.00168 0.00000 -0.02849 -0.02822 1.55441 A38 2.35737 -0.00130 0.00000 -0.00144 -0.00137 2.35600 A39 1.90226 0.00041 0.00000 -0.00290 -0.00330 1.89896 A40 2.02353 0.00088 0.00000 0.00440 0.00470 2.02823 A41 1.87866 0.00396 0.00000 0.00991 0.00976 1.88842 A42 1.90769 0.00178 0.00000 0.00279 0.00312 1.91081 A43 1.90384 0.00083 0.00000 -0.00041 0.00012 1.90396 A44 1.97381 -0.00457 0.00000 -0.00646 -0.00802 1.96579 A45 1.84724 -0.00046 0.00000 0.00418 0.00396 1.85120 A46 1.90929 0.00147 0.00000 0.00898 0.01007 1.91936 A47 1.91766 0.00122 0.00000 -0.00834 -0.00853 1.90913 A48 1.95263 0.00336 0.00000 0.00096 -0.00049 1.95214 A49 1.94018 0.00041 0.00000 0.00739 0.00775 1.94794 A50 1.86826 -0.00244 0.00000 0.00082 0.00135 1.86960 A51 1.93492 -0.00206 0.00000 -0.01046 -0.01023 1.92469 A52 1.89788 0.00011 0.00000 0.00607 0.00665 1.90454 A53 1.86615 0.00047 0.00000 -0.00457 -0.00476 1.86139 D1 0.01486 -0.00072 0.00000 -0.00289 -0.00339 0.01148 D2 -2.98232 0.00105 0.00000 0.02854 0.02802 -2.95430 D3 1.82576 0.00182 0.00000 0.01940 0.01954 1.84529 D4 -1.17142 0.00359 0.00000 0.05083 0.05094 -1.12048 D5 -2.72089 -0.00300 0.00000 -0.02394 -0.02474 -2.74563 D6 0.56512 -0.00123 0.00000 0.00749 0.00667 0.57179 D7 -0.89469 0.00117 0.00000 0.01602 0.01631 -0.87838 D8 -3.07914 -0.00111 0.00000 0.00875 0.00912 -3.07002 D9 1.27333 -0.00115 0.00000 -0.00322 -0.00350 1.26983 D10 -3.01876 0.00150 0.00000 0.02289 0.02308 -2.99568 D11 1.07998 -0.00078 0.00000 0.01561 0.01589 1.09586 D12 -0.85074 -0.00082 0.00000 0.00364 0.00327 -0.84747 D13 1.12944 0.00290 0.00000 0.03297 0.03385 1.16329 D14 -1.05501 0.00062 0.00000 0.02570 0.02665 -1.02836 D15 -2.98573 0.00058 0.00000 0.01373 0.01404 -2.97169 D16 -0.96023 -0.00089 0.00000 0.07638 0.07580 -0.88443 D17 1.05192 -0.00001 0.00000 0.08267 0.08233 1.13425 D18 -3.09177 -0.00096 0.00000 0.06725 0.06612 -3.02565 D19 1.79683 0.00057 0.00000 0.08782 0.08761 1.88444 D20 -2.47420 0.00146 0.00000 0.09410 0.09414 -2.38007 D21 -0.33471 0.00051 0.00000 0.07868 0.07793 -0.25678 D22 -2.75422 -0.00083 0.00000 0.08855 0.08819 -2.66603 D23 -0.74207 0.00005 0.00000 0.09484 0.09472 -0.64735 D24 1.39743 -0.00090 0.00000 0.07942 0.07851 1.47593 D25 2.96956 -0.00170 0.00000 0.02170 0.02269 2.99224 D26 -0.00716 0.00133 0.00000 -0.00090 -0.00078 -0.00794 D27 1.31028 -0.00172 0.00000 -0.01705 -0.01601 1.29427 D28 -0.65591 -0.00100 0.00000 0.08984 0.08995 -0.56597 D29 2.65055 0.00203 0.00000 0.06723 0.06649 2.71704 D30 -2.31519 -0.00103 0.00000 0.05108 0.05126 -2.26393 D31 -2.76419 -0.00038 0.00000 0.03954 0.04054 -2.72366 D32 -0.59056 -0.00026 0.00000 0.03211 0.03259 -0.55797 D33 1.44158 -0.00090 0.00000 0.03107 0.03183 1.47342 D34 0.83822 0.00029 0.00000 -0.00736 -0.00745 0.83076 D35 3.01185 0.00040 0.00000 -0.01479 -0.01540 2.99645 D36 -1.23919 -0.00024 0.00000 -0.01584 -0.01615 -1.25535 D37 -1.28610 0.00111 0.00000 0.00033 0.00060 -1.28551 D38 1.70717 -0.00040 0.00000 -0.03056 -0.03031 1.67685 D39 -0.05581 0.00340 0.00000 -0.09059 -0.09134 -0.14715 D40 2.91716 0.00050 0.00000 -0.06270 -0.06342 2.85374 D41 1.31832 -0.00345 0.00000 -0.07368 -0.07365 1.24467 D42 -3.05253 0.00508 0.00000 -0.06064 -0.06155 -3.11408 D43 -0.07956 0.00218 0.00000 -0.03275 -0.03363 -0.11318 D44 -1.67840 -0.00177 0.00000 -0.04373 -0.04386 -1.72226 D45 0.32291 0.00123 0.00000 0.02023 0.01975 0.34266 D46 2.67569 0.00066 0.00000 0.01978 0.01931 2.69500 D47 -1.58112 0.00114 0.00000 0.01814 0.01851 -1.56261 D48 0.76821 -0.00299 0.00000 0.04278 0.04238 0.81059 D49 -1.54472 -0.00098 0.00000 0.05514 0.05488 -1.48983 D50 2.68684 -0.00171 0.00000 0.05250 0.05249 2.73932 D51 -1.24280 -0.00265 0.00000 0.02314 0.02319 -1.21961 D52 2.72746 -0.00064 0.00000 0.03550 0.03569 2.76315 D53 0.67583 -0.00138 0.00000 0.03286 0.03329 0.70912 D54 2.91201 -0.00139 0.00000 0.05820 0.05793 2.96994 D55 0.59909 0.00062 0.00000 0.07056 0.07043 0.66952 D56 -1.45255 -0.00011 0.00000 0.06792 0.06803 -1.38451 D57 1.76058 0.00006 0.00000 -0.07119 -0.07173 1.68885 D58 -1.86411 -0.00162 0.00000 -0.03206 -0.03189 -1.89600 D59 -0.03202 0.00015 0.00000 0.00521 0.00541 -0.02660 D60 2.62648 -0.00154 0.00000 0.04435 0.04526 2.67174 D61 -2.67523 0.00071 0.00000 -0.01818 -0.01878 -2.69401 D62 -0.01674 -0.00098 0.00000 0.02096 0.02107 0.00433 D63 0.28879 0.00045 0.00000 -0.01542 -0.01479 0.27400 D64 -1.25277 0.00030 0.00000 0.00400 0.00400 -1.24877 D65 1.88454 0.00070 0.00000 0.00621 0.00602 1.89056 D66 2.02160 -0.00031 0.00000 -0.09235 -0.09148 1.93012 D67 0.48004 -0.00045 0.00000 -0.07292 -0.07269 0.40735 D68 -2.66584 -0.00005 0.00000 -0.07072 -0.07067 -2.73651 D69 -1.61851 0.00080 0.00000 -0.05650 -0.05561 -1.67412 D70 3.12312 0.00066 0.00000 -0.03707 -0.03682 3.08630 D71 -0.02276 0.00106 0.00000 -0.03487 -0.03480 -0.05756 D72 1.51368 -0.00217 0.00000 -0.03932 -0.03937 1.47431 D73 -3.09908 -0.00033 0.00000 0.00873 0.00875 -3.09033 D74 0.05098 0.00059 0.00000 -0.00074 -0.00098 0.05001 D75 -2.09729 -0.00226 0.00000 0.01003 0.00983 -2.08745 D76 -0.42687 -0.00042 0.00000 0.05807 0.05796 -0.36891 D77 2.72320 0.00051 0.00000 0.04861 0.04823 2.77143 D78 1.63108 -0.00165 0.00000 -0.00310 -0.00314 1.62794 D79 0.05446 -0.00049 0.00000 0.03480 0.03508 0.08954 D80 -3.09052 -0.00017 0.00000 0.03654 0.03667 -3.05385 D81 -1.28114 0.00242 0.00000 0.00933 0.00956 -1.27159 D82 -0.06485 -0.00019 0.00000 -0.02166 -0.02149 -0.08634 D83 3.08339 0.00054 0.00000 -0.02907 -0.02913 3.05426 D84 -0.33455 0.00268 0.00000 -0.06790 -0.06805 -0.40260 D85 -2.51112 0.00120 0.00000 -0.07040 -0.07014 -2.58126 D86 1.72525 0.00175 0.00000 -0.06246 -0.06243 1.66283 D87 -2.46520 0.00244 0.00000 -0.07356 -0.07383 -2.53903 D88 1.64142 0.00096 0.00000 -0.07606 -0.07591 1.56550 D89 -0.40540 0.00151 0.00000 -0.06812 -0.06821 -0.47360 D90 1.79723 0.00146 0.00000 -0.07901 -0.07948 1.71775 D91 -0.37934 -0.00001 0.00000 -0.08151 -0.08157 -0.46090 D92 -2.42615 0.00054 0.00000 -0.07357 -0.07386 -2.50001 Item Value Threshold Converged? Maximum Force 0.022018 0.000450 NO RMS Force 0.003052 0.000300 NO Maximum Displacement 0.278389 0.001800 NO RMS Displacement 0.057210 0.001200 NO Predicted change in Energy=-3.393124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481705 -1.150399 1.448192 2 1 0 0.399244 -2.249567 1.491231 3 6 0 0.566101 1.536427 1.101617 4 1 0 0.511612 2.585069 0.768078 5 6 0 -0.486652 -0.372367 2.065533 6 1 0 -1.326119 -0.838920 2.604206 7 6 0 -0.492840 0.990318 1.811690 8 1 0 -1.381497 1.595100 2.050965 9 6 0 -0.165838 -0.823001 -0.525955 10 1 0 0.553067 -1.587249 -0.831543 11 6 0 -0.022912 0.577631 -0.773725 12 1 0 0.822566 1.056959 -1.272080 13 6 0 -1.627716 -1.080193 -0.435817 14 8 0 -2.317141 -2.077333 -0.289846 15 6 0 -1.384712 1.156857 -0.825794 16 8 0 -1.842859 2.267166 -1.046887 17 8 0 -2.322436 0.139712 -0.548485 18 6 0 1.847482 -0.602966 1.160310 19 1 0 2.593636 -1.071566 1.857560 20 1 0 2.155541 -0.909634 0.122932 21 6 0 1.907375 0.913487 1.277591 22 1 0 2.653904 1.329770 0.553190 23 1 0 2.269127 1.190188 2.309099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103097 0.000000 3 C 2.710401 3.809645 0.000000 4 H 3.796995 4.889711 1.101756 0.000000 5 C 1.387141 2.153721 2.383468 3.380288 0.000000 6 H 2.168321 2.491087 3.388295 4.297943 1.101156 7 C 2.380029 3.375702 1.387010 2.154363 1.386140 8 H 3.372332 4.273851 2.167451 2.491927 2.161454 9 C 2.103273 2.534452 2.958315 3.707884 2.649868 10 H 2.322310 2.420250 3.673504 4.468640 3.309079 11 C 2.859658 3.647094 2.187038 2.587021 3.029676 12 H 3.519730 4.329920 2.435180 2.567890 3.859622 13 C 2.829148 3.031422 3.744762 4.411376 2.838978 14 O 3.422503 3.252791 4.827889 5.555091 3.435900 15 C 3.738711 4.489414 2.768512 2.859417 3.391874 16 O 4.827915 5.645347 3.309552 2.989764 4.300417 17 O 3.676182 4.156518 3.607949 3.967989 3.235029 18 C 1.499301 2.217700 2.494471 3.478787 2.514117 19 H 2.152684 2.517387 3.388802 4.346582 3.165487 20 H 2.148490 2.598508 3.076907 3.915567 3.323182 21 C 2.514212 3.510699 1.489308 2.236503 2.829424 22 H 3.416242 4.333020 2.168502 2.492262 3.879116 23 H 3.068286 3.999660 2.116174 2.722002 3.177297 6 7 8 9 10 6 H 0.000000 7 C 2.160681 0.000000 8 H 2.496716 1.101238 0.000000 9 C 3.338324 2.976515 3.737052 0.000000 10 H 3.986942 3.837246 4.709431 1.092833 0.000000 11 C 3.887851 2.659984 3.295432 1.429542 2.240937 12 H 4.820456 3.353263 4.023695 2.251199 2.694167 13 C 3.064460 3.259793 3.660861 1.487064 2.273658 14 O 3.300201 4.141861 4.454390 2.501439 2.961708 15 C 3.968811 2.789175 2.909951 2.344227 3.359336 16 O 4.821334 3.409451 3.203313 3.554280 4.543495 17 O 3.448162 3.105057 3.124206 2.361829 3.366160 18 C 3.494603 2.905160 4.006378 2.635405 2.571342 19 H 3.997009 3.712116 4.790636 3.654809 3.414839 20 H 4.275941 3.670919 4.743589 2.411920 1.984466 21 C 3.909772 2.460122 3.446648 3.250597 3.540660 22 H 4.974983 3.406031 4.312562 3.708088 3.852271 23 H 4.138859 2.813507 3.682070 4.244940 4.530193 11 12 13 14 15 11 C 0.000000 12 H 1.092221 0.000000 13 C 2.331943 3.357177 0.000000 14 O 3.542098 4.543823 1.221025 0.000000 15 C 1.480781 2.254158 2.283753 3.408321 0.000000 16 O 2.498269 2.935950 3.409473 4.435395 1.221297 17 O 2.351662 3.354992 1.408367 2.232086 1.410961 18 C 2.938142 3.118064 3.853877 4.649816 4.181945 19 H 4.060769 4.178751 4.804110 5.453316 5.290890 20 H 2.785966 2.755062 3.828097 4.640990 4.207595 21 C 2.836672 2.774566 4.405383 5.408179 3.914243 22 H 3.080870 2.599968 5.011819 6.085256 4.271056 23 H 3.890048 3.864600 5.279638 6.202020 4.814479 16 17 18 19 20 16 O 0.000000 17 O 2.237065 0.000000 18 C 5.169912 4.567249 0.000000 19 H 6.266213 5.605713 1.123606 0.000000 20 H 5.239058 4.648032 1.124766 1.796409 0.000000 21 C 4.615181 4.671679 1.522160 2.178934 2.172232 22 H 4.864137 5.233916 2.180454 2.733391 2.334184 23 H 5.415805 5.509241 2.170922 2.329104 3.033394 21 22 23 21 C 0.000000 22 H 1.120426 0.000000 23 H 1.127580 1.802985 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 -1.274073 -1.393636 -0.223214 2 1 0 -1.168804 -2.485699 -0.108592 3 6 0 -1.304900 1.312909 -0.364422 4 1 0 -1.138365 2.400141 -0.300725 5 6 0 -0.818342 -0.785882 -1.383862 6 1 0 -0.364956 -1.381174 -2.191707 7 6 0 -0.751307 0.598254 -1.416373 8 1 0 -0.155051 1.106703 -2.190120 9 6 0 0.297402 -0.753292 1.019438 10 1 0 -0.111488 -1.415034 1.787025 11 6 0 0.232705 0.674373 1.053737 12 1 0 -0.247680 1.275362 1.828971 13 6 0 1.504040 -1.093716 0.219752 14 8 0 2.064804 -2.133499 -0.088948 15 6 0 1.385181 1.186211 0.277506 16 8 0 1.831807 2.294327 0.024188 17 8 0 2.088563 0.091293 -0.267673 18 6 0 -2.310364 -0.737554 0.639086 19 1 0 -3.285884 -1.285297 0.535025 20 1 0 -2.009508 -0.839826 1.718033 21 6 0 -2.502880 0.735113 0.305678 22 1 0 -2.776977 1.309393 1.227864 23 1 0 -3.367457 0.841793 -0.410257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696232 0.8736015 0.6593455 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 470.4750975338 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.009162 -0.005813 0.005090 Ang= 1.37 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) = -0.461300318254E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.011377805 -0.006991006 -0.004672433 2 1 0.001034163 -0.000286318 -0.000133526 3 6 0.003118394 0.004224310 -0.007304208 4 1 0.002336899 -0.000420553 -0.001369687 5 6 -0.009096997 -0.003988611 0.007709534 6 1 -0.000644893 -0.000870041 -0.000829097 7 6 -0.008420316 0.009089056 0.009012530 8 1 -0.000252929 0.000535963 0.000770466 9 6 0.001159337 0.018623340 -0.003050335 10 1 -0.004427705 -0.002451526 -0.005421923 11 6 0.004361136 -0.012046284 0.005294386 12 1 -0.000413820 -0.000812448 0.000520996 13 6 -0.001043146 -0.001398584 0.001192758 14 8 0.000381581 0.000137457 0.000152632 15 6 -0.001488103 -0.001516160 0.000447114 16 8 -0.000155039 -0.000368909 0.000510426 17 8 -0.001078225 -0.000051423 -0.003774518 18 6 0.000240805 -0.000957546 0.001445169 19 1 -0.001425594 0.001154827 0.001565261 20 1 0.004010432 0.000080281 0.001653819 21 6 0.001379431 -0.001474006 -0.001781956 22 1 -0.001256735 -0.000371522 -0.001240893 23 1 0.000303521 0.000159704 -0.000696516 ------------------------------------------------------------------- Cartesian Forces: Max 0.018623340 RMS 0.004431736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011635370 RMS 0.002156307 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20056 -0.00668 0.00581 0.00627 0.01031 Eigenvalues --- 0.01202 0.01249 0.01655 0.01747 0.02059 Eigenvalues --- 0.02317 0.02601 0.02764 0.02895 0.03043 Eigenvalues --- 0.03367 0.03515 0.03707 0.03802 0.04008 Eigenvalues --- 0.04124 0.04277 0.04690 0.04932 0.05440 Eigenvalues --- 0.05912 0.06008 0.06577 0.07311 0.07353 Eigenvalues --- 0.07539 0.07891 0.08369 0.09202 0.10017 Eigenvalues --- 0.10940 0.11336 0.14440 0.15486 0.18437 Eigenvalues --- 0.23213 0.26462 0.27171 0.29778 0.31255 Eigenvalues --- 0.31671 0.32135 0.32247 0.32339 0.32565 Eigenvalues --- 0.32755 0.34094 0.34887 0.36457 0.36657 Eigenvalues --- 0.36934 0.39343 0.41693 0.42646 0.53128 Eigenvalues --- 0.67725 1.18323 1.19139 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 -0.49242 -0.29974 -0.23601 0.21330 0.18690 D28 D39 D30 D60 D41 1 -0.18238 0.16064 -0.14489 -0.14386 -0.13519 RFO step: Lambda0=7.116205899D-06 Lambda=-7.23121088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.05848010 RMS(Int)= 0.00194227 Iteration 2 RMS(Cart)= 0.00227953 RMS(Int)= 0.00061422 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00061421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08455 0.00020 0.00000 -0.00175 -0.00175 2.08280 R2 2.62132 0.01129 0.00000 0.01565 0.01643 2.63774 R3 3.97461 0.00498 0.00000 0.19251 0.19194 4.16655 R4 2.83327 0.00077 0.00000 -0.01225 -0.01196 2.82131 R5 2.08202 -0.00010 0.00000 -0.00448 -0.00448 2.07753 R6 2.62107 0.01164 0.00000 0.02284 0.02248 2.64355 R7 2.81438 0.00251 0.00000 0.01415 0.01413 2.82851 R8 2.08088 -0.00022 0.00000 -0.00106 -0.00069 2.08020 R9 2.61942 0.00833 0.00000 0.02580 0.02649 2.64592 R10 5.79099 0.00176 0.00000 0.10208 0.10201 5.89300 R11 2.08104 0.00067 0.00000 -0.00249 -0.00249 2.07855 R12 5.27078 -0.00143 0.00000 0.02385 0.02443 5.29520 R13 2.06515 0.00032 0.00000 0.00480 0.00480 2.06995 R14 2.70144 -0.01134 0.00000 -0.05134 -0.05196 2.64948 R15 2.81014 0.00161 0.00000 0.00536 0.00466 2.81480 R16 2.06400 -0.00091 0.00000 -0.00105 -0.00105 2.06295 R17 2.79827 0.00358 0.00000 0.02103 0.02078 2.81905 R18 2.30740 -0.00031 0.00000 -0.00171 -0.00171 2.30569 R19 2.66143 -0.00036 0.00000 -0.00132 -0.00180 2.65962 R20 2.30792 -0.00037 0.00000 -0.00036 -0.00036 2.30756 R21 2.66633 -0.00053 0.00000 -0.00966 -0.00952 2.65681 R22 2.12331 -0.00046 0.00000 -0.00281 -0.00281 2.12050 R23 2.12550 -0.00045 0.00000 0.00162 0.00162 2.12712 R24 2.87647 -0.00011 0.00000 -0.00702 -0.00683 2.86964 R25 2.11730 -0.00017 0.00000 -0.00222 -0.00222 2.11508 R26 2.13082 -0.00050 0.00000 -0.00126 -0.00126 2.12956 A1 2.08213 -0.00085 0.00000 -0.01588 -0.01562 2.06651 A2 1.74032 0.00145 0.00000 0.01906 0.01896 1.75928 A3 2.02574 -0.00019 0.00000 0.02865 0.02850 2.05424 A4 1.68654 -0.00196 0.00000 -0.04462 -0.04542 1.64113 A5 2.11365 0.00078 0.00000 -0.00359 -0.00404 2.10962 A6 1.61421 0.00135 0.00000 0.00339 0.00337 1.61757 A7 2.08515 0.00247 0.00000 0.03665 0.03637 2.12152 A8 2.06965 -0.00185 0.00000 -0.01668 -0.01604 2.05362 A9 2.05150 -0.00067 0.00000 -0.02899 -0.02959 2.02192 A10 2.10861 -0.00035 0.00000 -0.01786 -0.01749 2.09112 A11 2.06350 -0.00151 0.00000 0.01957 0.01858 2.08208 A12 2.09752 0.00184 0.00000 -0.00106 -0.00043 2.09710 A13 1.18435 0.00041 0.00000 0.00321 0.00235 1.18670 A14 2.06850 -0.00269 0.00000 -0.02562 -0.02527 2.04324 A15 2.10725 0.00125 0.00000 0.01684 0.01556 2.12281 A16 1.30416 -0.00048 0.00000 -0.07212 -0.07077 1.23339 A17 2.09868 0.00121 0.00000 0.00330 0.00341 2.10209 A18 1.80626 -0.00224 0.00000 0.04024 0.03872 1.84498 A19 1.48533 0.00113 0.00000 -0.00094 -0.00008 1.48525 A20 1.52185 0.00119 0.00000 0.01006 0.01277 1.53462 A21 1.85919 -0.00021 0.00000 -0.04614 -0.04720 1.81199 A22 1.79143 -0.00024 0.00000 0.03287 0.03287 1.82430 A23 2.17846 -0.00007 0.00000 0.05734 0.05785 2.23630 A24 2.14444 -0.00247 0.00000 -0.07758 -0.07786 2.06658 A25 1.85277 0.00197 0.00000 0.01896 0.01940 1.87217 A26 2.19747 -0.00082 0.00000 0.01907 0.01963 2.21711 A27 1.87276 0.00003 0.00000 -0.01038 -0.01131 1.86145 A28 2.12255 -0.00002 0.00000 -0.00910 -0.00840 2.11415 A29 1.52054 0.00153 0.00000 -0.01523 -0.01622 1.50431 A30 1.57207 -0.00020 0.00000 0.00651 0.00736 1.57942 A31 1.63054 0.00014 0.00000 0.05298 0.05275 1.68329 A32 2.35118 -0.00034 0.00000 0.00682 0.00680 2.35798 A33 1.90738 0.00006 0.00000 -0.00624 -0.00671 1.90067 A34 2.02462 0.00029 0.00000 -0.00051 -0.00073 2.02389 A35 1.21250 0.00160 0.00000 0.00069 -0.00045 1.21205 A36 1.92348 -0.00248 0.00000 0.01565 0.01712 1.94060 A37 1.55441 0.00219 0.00000 -0.01209 -0.01287 1.54155 A38 2.35600 -0.00006 0.00000 -0.01133 -0.01108 2.34492 A39 1.89896 0.00044 0.00000 0.00609 0.00594 1.90490 A40 2.02823 -0.00038 0.00000 0.00523 0.00510 2.03333 A41 1.88842 -0.00239 0.00000 -0.00758 -0.00774 1.88068 A42 1.91081 -0.00063 0.00000 0.01171 0.01144 1.92226 A43 1.90396 0.00179 0.00000 0.01466 0.01450 1.91846 A44 1.96579 0.00065 0.00000 -0.00906 -0.00912 1.95667 A45 1.85120 -0.00026 0.00000 -0.00726 -0.00720 1.84400 A46 1.91936 0.00103 0.00000 0.01997 0.02049 1.93985 A47 1.90913 -0.00264 0.00000 -0.03002 -0.03044 1.87869 A48 1.95214 0.00271 0.00000 0.00917 0.00795 1.96009 A49 1.94794 -0.00047 0.00000 0.00268 0.00296 1.95089 A50 1.86960 -0.00155 0.00000 -0.01645 -0.01595 1.85365 A51 1.92469 -0.00206 0.00000 -0.00461 -0.00453 1.92015 A52 1.90454 0.00064 0.00000 0.00149 0.00211 1.90665 A53 1.86139 0.00069 0.00000 0.00732 0.00716 1.86855 D1 0.01148 -0.00053 0.00000 0.01809 0.01758 0.02906 D2 -2.95430 -0.00053 0.00000 0.01393 0.01327 -2.94103 D3 1.84529 -0.00025 0.00000 0.00892 0.00892 1.85422 D4 -1.12048 -0.00025 0.00000 0.00476 0.00461 -1.11587 D5 -2.74563 0.00028 0.00000 -0.01551 -0.01567 -2.76129 D6 0.57179 0.00028 0.00000 -0.01966 -0.01998 0.55180 D7 -0.87838 0.00158 0.00000 0.10459 0.10434 -0.77403 D8 -3.07002 0.00130 0.00000 0.04784 0.04701 -3.02301 D9 1.26983 -0.00070 0.00000 0.03005 0.03029 1.30012 D10 -2.99568 0.00265 0.00000 0.12866 0.12855 -2.86713 D11 1.09586 0.00236 0.00000 0.07191 0.07121 1.16708 D12 -0.84747 0.00037 0.00000 0.05412 0.05450 -0.79297 D13 1.16329 0.00187 0.00000 0.13723 0.13716 1.30045 D14 -1.02836 0.00159 0.00000 0.08048 0.07983 -0.94853 D15 -2.97169 -0.00041 0.00000 0.06269 0.06311 -2.90858 D16 -0.88443 -0.00041 0.00000 0.03968 0.03947 -0.84496 D17 1.13425 -0.00007 0.00000 0.04568 0.04558 1.17983 D18 -3.02565 -0.00173 0.00000 0.01183 0.01108 -3.01458 D19 1.88444 -0.00134 0.00000 0.06318 0.06334 1.94778 D20 -2.38007 -0.00100 0.00000 0.06918 0.06945 -2.31062 D21 -0.25678 -0.00266 0.00000 0.03533 0.03494 -0.22184 D22 -2.66603 -0.00270 0.00000 0.01227 0.01159 -2.65444 D23 -0.64735 -0.00236 0.00000 0.01827 0.01770 -0.62965 D24 1.47593 -0.00402 0.00000 -0.01558 -0.01681 1.45913 D25 2.99224 -0.00078 0.00000 -0.02483 -0.02365 2.96859 D26 -0.00794 0.00098 0.00000 0.01895 0.01977 0.01184 D27 1.29427 0.00150 0.00000 -0.03965 -0.03992 1.25436 D28 -0.56597 -0.00137 0.00000 -0.05232 -0.05137 -0.61733 D29 2.71704 0.00040 0.00000 -0.00855 -0.00795 2.70909 D30 -2.26393 0.00092 0.00000 -0.06715 -0.06764 -2.33157 D31 -2.72366 0.00188 0.00000 0.06029 0.06115 -2.66251 D32 -0.55797 0.00085 0.00000 0.06312 0.06344 -0.49454 D33 1.47342 0.00050 0.00000 0.06359 0.06414 1.53756 D34 0.83076 0.00141 0.00000 0.07445 0.07470 0.90546 D35 2.99645 0.00038 0.00000 0.07729 0.07698 3.07343 D36 -1.25535 0.00003 0.00000 0.07775 0.07769 -1.17766 D37 -1.28551 0.00009 0.00000 -0.07086 -0.07078 -1.35629 D38 1.67685 -0.00024 0.00000 -0.06460 -0.06455 1.61231 D39 -0.14715 0.00235 0.00000 0.03527 0.03534 -0.11181 D40 2.85374 0.00059 0.00000 -0.00713 -0.00648 2.84726 D41 1.24467 0.00026 0.00000 -0.03073 -0.03058 1.21409 D42 -3.11408 0.00257 0.00000 0.03291 0.03278 -3.08130 D43 -0.11318 0.00082 0.00000 -0.00949 -0.00904 -0.12223 D44 -1.72226 0.00049 0.00000 -0.03308 -0.03314 -1.75540 D45 0.34266 0.00048 0.00000 0.04859 0.04835 0.39101 D46 2.69500 0.00008 0.00000 0.05571 0.05543 2.75044 D47 -1.56261 0.00036 0.00000 0.05726 0.05795 -1.50466 D48 0.81059 -0.00083 0.00000 0.03386 0.03316 0.84375 D49 -1.48983 -0.00145 0.00000 0.04869 0.04808 -1.44175 D50 2.73932 -0.00150 0.00000 0.04523 0.04493 2.78425 D51 -1.21961 0.00163 0.00000 0.07768 0.07855 -1.14106 D52 2.76315 0.00101 0.00000 0.09251 0.09347 2.85662 D53 0.70912 0.00096 0.00000 0.08905 0.09032 0.79944 D54 2.96994 0.00021 0.00000 0.07291 0.07303 3.04297 D55 0.66952 -0.00040 0.00000 0.08774 0.08795 0.75746 D56 -1.38451 -0.00046 0.00000 0.08428 0.08480 -1.29972 D57 1.68885 0.00010 0.00000 -0.06764 -0.06713 1.62172 D58 -1.89600 -0.00172 0.00000 -0.07242 -0.07112 -1.96712 D59 -0.02660 -0.00124 0.00000 -0.06913 -0.06874 -0.09534 D60 2.67174 -0.00306 0.00000 -0.07390 -0.07273 2.59901 D61 -2.69401 0.00055 0.00000 -0.04182 -0.04237 -2.73639 D62 0.00433 -0.00126 0.00000 -0.04659 -0.04636 -0.04204 D63 0.27400 0.00127 0.00000 -0.03915 -0.03915 0.23486 D64 -1.24877 0.00000 0.00000 -0.03254 -0.03258 -1.28134 D65 1.89056 0.00195 0.00000 0.01193 0.01136 1.90192 D66 1.93012 0.00187 0.00000 -0.02664 -0.02667 1.90345 D67 0.40735 0.00061 0.00000 -0.02003 -0.02010 0.38725 D68 -2.73651 0.00255 0.00000 0.02443 0.02385 -2.71267 D69 -1.67412 0.00089 0.00000 -0.00830 -0.00760 -1.68171 D70 3.08630 -0.00037 0.00000 -0.00169 -0.00103 3.08527 D71 -0.05756 0.00157 0.00000 0.04278 0.04291 -0.01465 D72 1.47431 0.00351 0.00000 0.02006 0.01859 1.49290 D73 -3.09033 0.00151 0.00000 0.04574 0.04495 -3.04537 D74 0.05001 0.00056 0.00000 0.03618 0.03605 0.08606 D75 -2.08745 0.00154 0.00000 0.02424 0.02359 -2.06386 D76 -0.36891 -0.00046 0.00000 0.04992 0.04996 -0.31895 D77 2.77143 -0.00141 0.00000 0.04036 0.04106 2.81248 D78 1.62794 0.00024 0.00000 -0.01948 -0.02048 1.60746 D79 0.08954 -0.00143 0.00000 -0.02148 -0.02088 0.06866 D80 -3.05385 0.00011 0.00000 0.01370 0.01363 -3.04023 D81 -1.27159 -0.00187 0.00000 -0.00408 -0.00242 -1.27401 D82 -0.08634 0.00059 0.00000 -0.00882 -0.00879 -0.09513 D83 3.05426 -0.00015 0.00000 -0.01637 -0.01591 3.03834 D84 -0.40260 0.00074 0.00000 -0.05924 -0.05957 -0.46217 D85 -2.58126 0.00091 0.00000 -0.06597 -0.06584 -2.64709 D86 1.66283 0.00089 0.00000 -0.07306 -0.07313 1.58969 D87 -2.53903 0.00035 0.00000 -0.08249 -0.08295 -2.62198 D88 1.56550 0.00053 0.00000 -0.08922 -0.08922 1.47628 D89 -0.47360 0.00050 0.00000 -0.09631 -0.09652 -0.57012 D90 1.71775 0.00160 0.00000 -0.06778 -0.06803 1.64972 D91 -0.46090 0.00177 0.00000 -0.07451 -0.07430 -0.53521 D92 -2.50001 0.00175 0.00000 -0.08160 -0.08160 -2.58161 Item Value Threshold Converged? Maximum Force 0.011635 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.268592 0.001800 NO RMS Displacement 0.058810 0.001200 NO Predicted change in Energy=-4.255638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549636 -1.173567 1.490699 2 1 0 0.476887 -2.271467 1.554708 3 6 0 0.522681 1.515864 1.063041 4 1 0 0.467136 2.542084 0.672618 5 6 0 -0.445754 -0.405721 2.097298 6 1 0 -1.261150 -0.901422 2.646072 7 6 0 -0.511629 0.966779 1.828318 8 1 0 -1.423666 1.536705 2.058959 9 6 0 -0.209814 -0.827504 -0.550087 10 1 0 0.410935 -1.667273 -0.880695 11 6 0 0.004178 0.542233 -0.759270 12 1 0 0.876630 1.008357 -1.221102 13 6 0 -1.680989 -1.033592 -0.441150 14 8 0 -2.410663 -2.002789 -0.311058 15 6 0 -1.342934 1.178074 -0.839276 16 8 0 -1.741572 2.304852 -1.089399 17 8 0 -2.326176 0.210950 -0.566279 18 6 0 1.883195 -0.583962 1.169836 19 1 0 2.674167 -1.039617 1.822444 20 1 0 2.173571 -0.844271 0.113924 21 6 0 1.881784 0.930075 1.286775 22 1 0 2.642406 1.368651 0.592634 23 1 0 2.181776 1.222050 2.333051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102168 0.000000 3 C 2.723354 3.819386 0.000000 4 H 3.805539 4.893716 1.099383 0.000000 5 C 1.395833 2.150971 2.387476 3.398917 0.000000 6 H 2.165155 2.467564 3.395779 4.328883 1.100792 7 C 2.412748 3.396802 1.398907 2.185225 1.400159 8 H 3.400355 4.285854 2.186448 2.551051 2.175040 9 C 2.204842 2.643246 2.937705 3.647931 2.691136 10 H 2.426209 2.510097 3.731348 4.487162 3.345724 11 C 2.881641 3.673535 2.130169 2.502806 3.043195 12 H 3.495937 4.315340 2.366464 2.471069 3.841886 13 C 2.954204 3.189391 3.690322 4.317451 2.892013 14 O 3.563328 3.448365 4.782633 5.468567 3.494520 15 C 3.813242 4.576269 2.685783 2.724463 3.454968 16 O 4.899585 5.731977 3.222164 2.835379 4.379656 17 O 3.797149 4.303271 3.531781 3.843390 3.318269 18 C 1.492973 2.230135 2.504331 3.467652 2.513157 19 H 2.154444 2.533214 3.425794 4.361384 3.195509 20 H 2.154323 2.644141 3.032573 3.832944 3.314658 21 C 2.498302 3.506479 1.496785 2.230917 2.803343 22 H 3.413074 4.343445 2.176278 2.472881 3.866412 23 H 3.018678 3.964482 2.109940 2.727548 3.099860 6 7 8 9 10 6 H 0.000000 7 C 2.172712 0.000000 8 H 2.513081 1.099919 0.000000 9 C 3.365442 2.994555 3.724251 0.000000 10 H 3.977496 3.889487 4.719407 1.095373 0.000000 11 C 3.909162 2.672436 3.312119 1.402045 2.249913 12 H 4.813771 3.350814 4.040955 2.236293 2.737104 13 C 3.118440 3.243358 3.594883 1.489528 2.229551 14 O 3.358423 4.123299 4.372547 2.506425 2.898012 15 C 4.059389 2.802101 2.921455 2.321623 3.342719 16 O 4.946184 3.437481 3.256267 3.528285 4.522678 17 O 3.562422 3.098057 3.076366 2.357464 3.334419 18 C 3.488117 2.928068 4.027791 2.719952 2.746961 19 H 4.022957 3.764964 4.846195 3.740487 3.580940 20 H 4.267592 3.664608 4.732052 2.474211 2.184831 21 C 3.883311 2.454189 3.448227 3.292102 3.688840 22 H 4.960603 3.411210 4.325655 3.776781 4.045614 23 H 4.057197 2.752153 3.629510 4.269995 4.670356 11 12 13 14 15 11 C 0.000000 12 H 1.091665 0.000000 13 C 2.328994 3.364416 0.000000 14 O 3.536876 4.549887 1.220119 0.000000 15 C 1.491779 2.258552 2.272499 3.396609 0.000000 16 O 2.502689 2.924590 3.401339 4.428235 1.221107 17 O 2.361683 3.364910 1.407412 2.230003 1.405924 18 C 2.918985 3.043885 3.937112 4.758502 4.189178 19 H 4.036872 4.085157 4.908286 5.597770 5.304715 20 H 2.718663 2.626134 3.898921 4.747418 4.167046 21 C 2.803949 2.702945 4.419849 5.438738 3.870452 22 H 3.077476 2.556837 5.052843 6.141399 4.239059 23 H 3.842725 3.792239 5.263560 6.203337 4.742275 16 17 18 19 20 16 O 0.000000 17 O 2.236033 0.000000 18 C 5.156387 4.622206 0.000000 19 H 6.258039 5.680963 1.122120 0.000000 20 H 5.166556 4.671605 1.125624 1.791032 0.000000 21 C 4.545869 4.653803 1.518546 2.189634 2.146863 22 H 4.788003 5.231650 2.173076 2.704292 2.312140 23 H 5.317733 5.454362 2.168846 2.370296 3.032205 21 22 23 21 C 0.000000 22 H 1.119253 0.000000 23 H 1.126915 1.806300 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 -1.383518 -1.410552 -0.167169 2 1 0 -1.319905 -2.502250 -0.029606 3 6 0 -1.221307 1.298834 -0.389806 4 1 0 -0.999730 2.372823 -0.311739 5 6 0 -0.892565 -0.861013 -1.352632 6 1 0 -0.480837 -1.520273 -2.132118 7 6 0 -0.738652 0.527104 -1.452077 8 1 0 -0.110585 0.962913 -2.242914 9 6 0 0.337179 -0.741337 1.038105 10 1 0 0.017485 -1.446068 1.813341 11 6 0 0.222869 0.656041 1.038057 12 1 0 -0.282535 1.274367 1.782349 13 6 0 1.528219 -1.087547 0.213328 14 8 0 2.107031 -2.121450 -0.077724 15 6 0 1.382221 1.179798 0.258964 16 8 0 1.815224 2.296097 0.019199 17 8 0 2.098726 0.098958 -0.284201 18 6 0 -2.357776 -0.660027 0.679293 19 1 0 -3.359483 -1.165177 0.655620 20 1 0 -2.029995 -0.685802 1.755827 21 6 0 -2.469267 0.797206 0.266952 22 1 0 -2.755147 1.424143 1.148966 23 1 0 -3.291525 0.905432 -0.496014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2707300 0.8628330 0.6545666 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 469.7117452835 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011959 -0.002086 0.004390 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) = -0.462619562372E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.003923617 0.004776660 0.006051132 2 1 0.002188951 0.000376162 -0.002522345 3 6 0.000123283 -0.002863822 0.009281027 4 1 -0.000152716 0.001371531 0.001159938 5 6 0.001375097 -0.003685142 -0.001153314 6 1 -0.001003751 0.000273836 -0.000773751 7 6 0.004017818 0.000201466 -0.002698851 8 1 0.000722160 0.000449014 0.000816077 9 6 0.000986398 -0.008148955 0.000131105 10 1 0.001347831 0.002676856 0.001738895 11 6 -0.002834058 0.002649911 -0.004941029 12 1 0.000595458 -0.000931457 -0.001915198 13 6 0.000287958 -0.001055619 -0.000170314 14 8 0.000341543 -0.000957570 0.001518592 15 6 0.000832769 0.003313822 -0.000445386 16 8 -0.000237435 0.000094200 0.000663690 17 8 -0.002453862 0.001227725 -0.002804741 18 6 -0.002186627 -0.001288869 -0.006194632 19 1 -0.001694409 0.001810459 0.003080528 20 1 0.001146332 -0.003190171 0.000536694 21 6 -0.000189345 0.002517322 0.000533921 22 1 -0.001032705 0.000315352 -0.001454650 23 1 0.001742929 0.000067290 -0.000437389 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281027 RMS 0.002605937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395521 RMS 0.001263839 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19870 -0.00042 0.00553 0.00625 0.01013 Eigenvalues --- 0.01246 0.01377 0.01649 0.01773 0.02065 Eigenvalues --- 0.02348 0.02627 0.02813 0.02913 0.03261 Eigenvalues --- 0.03429 0.03485 0.03713 0.03811 0.04001 Eigenvalues --- 0.04124 0.04335 0.04707 0.05101 0.05427 Eigenvalues --- 0.05940 0.06037 0.06657 0.07348 0.07456 Eigenvalues --- 0.07556 0.07945 0.08506 0.09184 0.10089 Eigenvalues --- 0.11023 0.11307 0.14576 0.15425 0.18403 Eigenvalues --- 0.23177 0.26433 0.27181 0.29765 0.31203 Eigenvalues --- 0.31731 0.32152 0.32247 0.32342 0.32563 Eigenvalues --- 0.32784 0.34088 0.34858 0.36461 0.36668 Eigenvalues --- 0.36995 0.39382 0.41746 0.42786 0.53585 Eigenvalues --- 0.67635 1.18321 1.19145 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.51038 0.29418 0.23314 -0.21560 -0.18194 D28 D39 D30 D60 D41 1 0.17315 -0.15657 0.14487 0.13908 0.13623 RFO step: Lambda0=2.680413641D-04 Lambda=-3.77140377D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06960650 RMS(Int)= 0.00318563 Iteration 2 RMS(Cart)= 0.00369103 RMS(Int)= 0.00076186 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00076185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08280 -0.00067 0.00000 0.00118 0.00118 2.08398 R2 2.63774 -0.00300 0.00000 -0.00298 -0.00328 2.63446 R3 4.16655 0.00126 0.00000 -0.04619 -0.04640 4.12014 R4 2.82131 -0.00116 0.00000 0.00218 0.00206 2.82337 R5 2.07753 0.00088 0.00000 0.00220 0.00220 2.07973 R6 2.64355 -0.00496 0.00000 -0.00137 -0.00132 2.64223 R7 2.82851 -0.00224 0.00000 -0.00752 -0.00755 2.82097 R8 2.08020 0.00025 0.00000 -0.00126 -0.00086 2.07934 R9 2.64592 0.00069 0.00000 -0.00678 -0.00612 2.63979 R10 5.89300 -0.00075 0.00000 -0.22316 -0.22311 5.66989 R11 2.07855 -0.00020 0.00000 0.00073 0.00073 2.07928 R12 5.29520 0.00540 0.00000 -0.08708 -0.08661 5.20859 R13 2.06995 -0.00181 0.00000 -0.00184 -0.00184 2.06812 R14 2.64948 0.00298 0.00000 0.01221 0.01213 2.66161 R15 2.81480 0.00075 0.00000 -0.00344 -0.00377 2.81103 R16 2.06295 0.00089 0.00000 0.00011 0.00011 2.06306 R17 2.81905 -0.00110 0.00000 -0.00138 -0.00141 2.81764 R18 2.30569 0.00072 0.00000 0.00092 0.00092 2.30661 R19 2.65962 0.00384 0.00000 -0.00001 -0.00048 2.65914 R20 2.30756 0.00003 0.00000 0.00011 0.00011 2.30767 R21 2.65681 0.00198 0.00000 0.00189 0.00186 2.65867 R22 2.12050 -0.00014 0.00000 0.00203 0.00203 2.12253 R23 2.12712 0.00053 0.00000 -0.00133 -0.00133 2.12579 R24 2.86964 0.00151 0.00000 0.00281 0.00255 2.87219 R25 2.11508 0.00032 0.00000 0.00192 0.00192 2.11700 R26 2.12956 0.00008 0.00000 0.00011 0.00011 2.12967 A1 2.06651 0.00103 0.00000 0.00294 0.00275 2.06926 A2 1.75928 -0.00147 0.00000 -0.01059 -0.00980 1.74948 A3 2.05424 -0.00144 0.00000 -0.00482 -0.00440 2.04984 A4 1.64113 0.00098 0.00000 0.00553 0.00434 1.64546 A5 2.10962 0.00052 0.00000 -0.00197 -0.00216 2.10746 A6 1.61757 0.00013 0.00000 0.01589 0.01602 1.63359 A7 2.12152 -0.00134 0.00000 -0.01815 -0.01779 2.10374 A8 2.05362 -0.00081 0.00000 -0.00091 -0.00006 2.05355 A9 2.02192 0.00253 0.00000 0.02294 0.02177 2.04369 A10 2.09112 0.00073 0.00000 0.00873 0.00776 2.09888 A11 2.08208 -0.00053 0.00000 -0.00126 -0.00284 2.07924 A12 2.09710 -0.00010 0.00000 -0.00844 -0.00595 2.09114 A13 1.18670 0.00071 0.00000 0.03385 0.03248 1.21918 A14 2.04324 0.00043 0.00000 0.00989 0.00966 2.05290 A15 2.12281 -0.00005 0.00000 -0.01237 -0.01245 2.11036 A16 1.23339 0.00238 0.00000 0.04783 0.04920 1.28259 A17 2.10209 -0.00007 0.00000 0.00336 0.00366 2.10575 A18 1.84498 -0.00067 0.00000 -0.04724 -0.04898 1.79599 A19 1.48525 -0.00013 0.00000 -0.00223 -0.00135 1.48390 A20 1.53462 0.00000 0.00000 0.02125 0.02247 1.55709 A21 1.81199 0.00102 0.00000 0.02607 0.02538 1.83738 A22 1.82430 -0.00077 0.00000 -0.06619 -0.06640 1.75789 A23 2.23630 -0.00082 0.00000 -0.01963 -0.02010 2.21620 A24 2.06658 0.00153 0.00000 0.02642 0.02731 2.09389 A25 1.87217 -0.00083 0.00000 -0.00136 -0.00154 1.87063 A26 2.21711 -0.00144 0.00000 -0.00269 -0.00254 2.21457 A27 1.86145 0.00175 0.00000 0.00033 0.00040 1.86185 A28 2.11415 0.00032 0.00000 0.00144 0.00152 2.11567 A29 1.50431 0.00042 0.00000 0.05561 0.05518 1.55950 A30 1.57942 -0.00110 0.00000 -0.01775 -0.01654 1.56288 A31 1.68329 0.00009 0.00000 -0.06565 -0.06730 1.61599 A32 2.35798 -0.00035 0.00000 -0.00151 -0.00124 2.35674 A33 1.90067 -0.00045 0.00000 0.00070 0.00084 1.90151 A34 2.02389 0.00082 0.00000 0.00142 0.00088 2.02477 A35 1.21205 0.00077 0.00000 0.01589 0.01453 1.22658 A36 1.94060 0.00027 0.00000 -0.03799 -0.03651 1.90409 A37 1.54155 -0.00028 0.00000 0.02279 0.02226 1.56381 A38 2.34492 0.00045 0.00000 0.00466 0.00502 2.34994 A39 1.90490 -0.00063 0.00000 -0.00108 -0.00142 1.90347 A40 2.03333 0.00017 0.00000 -0.00353 -0.00356 2.02977 A41 1.88068 0.00034 0.00000 0.00343 0.00351 1.88420 A42 1.92226 0.00011 0.00000 -0.01293 -0.01226 1.91000 A43 1.91846 -0.00151 0.00000 -0.00789 -0.00716 1.91130 A44 1.95667 0.00042 0.00000 0.01798 0.01536 1.97203 A45 1.84400 0.00037 0.00000 0.00497 0.00455 1.84855 A46 1.93985 -0.00214 0.00000 -0.01241 -0.01109 1.92876 A47 1.87869 0.00279 0.00000 0.00994 0.01027 1.88896 A48 1.96009 -0.00154 0.00000 0.01542 0.01242 1.97251 A49 1.95089 0.00013 0.00000 -0.01098 -0.01014 1.94076 A50 1.85365 0.00076 0.00000 0.00321 0.00420 1.85786 A51 1.92015 0.00148 0.00000 -0.00302 -0.00218 1.91797 A52 1.90665 -0.00060 0.00000 -0.00233 -0.00154 1.90510 A53 1.86855 -0.00023 0.00000 -0.00282 -0.00321 1.86533 D1 0.02906 -0.00032 0.00000 -0.02424 -0.02417 0.00489 D2 -2.94103 -0.00097 0.00000 -0.01708 -0.01686 -2.95790 D3 1.85422 -0.00122 0.00000 -0.03267 -0.03242 1.82180 D4 -1.11587 -0.00188 0.00000 -0.02552 -0.02511 -1.14098 D5 -2.76129 -0.00040 0.00000 -0.01094 -0.01130 -2.77259 D6 0.55180 -0.00106 0.00000 -0.00378 -0.00399 0.54781 D7 -0.77403 0.00020 0.00000 -0.08013 -0.07984 -0.85388 D8 -3.02301 0.00090 0.00000 -0.06974 -0.07022 -3.09324 D9 1.30012 0.00171 0.00000 -0.05355 -0.05279 1.24734 D10 -2.86713 -0.00084 0.00000 -0.08260 -0.08193 -2.94906 D11 1.16708 -0.00015 0.00000 -0.07221 -0.07231 1.09477 D12 -0.79297 0.00066 0.00000 -0.05602 -0.05487 -0.84785 D13 1.30045 -0.00148 0.00000 -0.08291 -0.08211 1.21833 D14 -0.94853 -0.00078 0.00000 -0.07252 -0.07250 -1.02103 D15 -2.90858 0.00003 0.00000 -0.05633 -0.05506 -2.96364 D16 -0.84496 -0.00163 0.00000 -0.08927 -0.08949 -0.93444 D17 1.17983 -0.00201 0.00000 -0.09538 -0.09512 1.08471 D18 -3.01458 0.00076 0.00000 -0.07653 -0.07696 -3.09154 D19 1.94778 -0.00107 0.00000 -0.10097 -0.10083 1.84695 D20 -2.31062 -0.00144 0.00000 -0.10708 -0.10646 -2.41708 D21 -0.22184 0.00132 0.00000 -0.08823 -0.08831 -0.31015 D22 -2.65444 0.00022 0.00000 -0.08508 -0.08630 -2.74074 D23 -0.62965 -0.00015 0.00000 -0.09119 -0.09193 -0.72158 D24 1.45913 0.00261 0.00000 -0.07234 -0.07378 1.38535 D25 2.96859 0.00082 0.00000 -0.00896 -0.00873 2.95986 D26 0.01184 -0.00109 0.00000 -0.01485 -0.01455 -0.00271 D27 1.25436 0.00060 0.00000 0.02623 0.02676 1.28112 D28 -0.61733 0.00158 0.00000 0.00083 0.00138 -0.61596 D29 2.70909 -0.00033 0.00000 -0.00506 -0.00444 2.70465 D30 -2.33157 0.00136 0.00000 0.03602 0.03687 -2.29470 D31 -2.66251 -0.00135 0.00000 -0.09416 -0.09365 -2.75616 D32 -0.49454 -0.00047 0.00000 -0.09483 -0.09493 -0.58947 D33 1.53756 -0.00023 0.00000 -0.10205 -0.10160 1.43596 D34 0.90546 -0.00190 0.00000 -0.09865 -0.09854 0.80692 D35 3.07343 -0.00102 0.00000 -0.09932 -0.09983 2.97361 D36 -1.17766 -0.00078 0.00000 -0.10654 -0.10649 -1.28414 D37 -1.35629 0.00045 0.00000 0.05357 0.05458 -1.30171 D38 1.61231 0.00106 0.00000 0.04709 0.04754 1.65985 D39 -0.11181 -0.00124 0.00000 0.04416 0.04407 -0.06774 D40 2.84726 0.00064 0.00000 0.04820 0.04807 2.89534 D41 1.21409 0.00123 0.00000 0.07847 0.07818 1.29228 D42 -3.08130 -0.00198 0.00000 0.04962 0.04998 -3.03132 D43 -0.12223 -0.00010 0.00000 0.05366 0.05397 -0.06825 D44 -1.75540 0.00049 0.00000 0.08392 0.08408 -1.67131 D45 0.39101 -0.00049 0.00000 -0.06520 -0.06664 0.32437 D46 2.75044 -0.00077 0.00000 -0.06824 -0.06910 2.68134 D47 -1.50466 -0.00008 0.00000 -0.07340 -0.07231 -1.57697 D48 0.84375 0.00111 0.00000 -0.05200 -0.05277 0.79098 D49 -1.44175 0.00052 0.00000 -0.06612 -0.06665 -1.50840 D50 2.78425 0.00041 0.00000 -0.06540 -0.06550 2.71875 D51 -1.14106 0.00011 0.00000 -0.08218 -0.08125 -1.22231 D52 2.85662 -0.00048 0.00000 -0.09630 -0.09512 2.76149 D53 0.79944 -0.00059 0.00000 -0.09558 -0.09398 0.70546 D54 3.04297 0.00026 0.00000 -0.08200 -0.08231 2.96066 D55 0.75746 -0.00033 0.00000 -0.09612 -0.09618 0.66128 D56 -1.29972 -0.00045 0.00000 -0.09540 -0.09504 -1.39475 D57 1.62172 0.00080 0.00000 0.08066 0.08094 1.70266 D58 -1.96712 0.00253 0.00000 0.07907 0.08006 -1.88705 D59 -0.09534 0.00025 0.00000 0.03808 0.03825 -0.05710 D60 2.59901 0.00197 0.00000 0.03649 0.03737 2.63637 D61 -2.73639 0.00006 0.00000 0.01749 0.01696 -2.71942 D62 -0.04204 0.00179 0.00000 0.01590 0.01608 -0.02595 D63 0.23486 -0.00070 0.00000 0.04588 0.04709 0.28195 D64 -1.28134 0.00040 0.00000 0.01483 0.01501 -1.26633 D65 1.90192 -0.00044 0.00000 -0.00480 -0.00528 1.89665 D66 1.90345 -0.00065 0.00000 0.04157 0.04250 1.94595 D67 0.38725 0.00044 0.00000 0.01053 0.01042 0.39767 D68 -2.71267 -0.00040 0.00000 -0.00911 -0.00987 -2.72254 D69 -1.68171 -0.00118 0.00000 0.04534 0.04685 -1.63487 D70 3.08527 -0.00009 0.00000 0.01429 0.01476 3.10004 D71 -0.01465 -0.00093 0.00000 -0.00534 -0.00552 -0.02017 D72 1.49290 -0.00188 0.00000 0.01133 0.00994 1.50284 D73 -3.04537 -0.00089 0.00000 -0.02863 -0.02934 -3.07471 D74 0.08606 -0.00215 0.00000 -0.02183 -0.02191 0.06415 D75 -2.06386 -0.00086 0.00000 0.00859 0.00788 -2.05598 D76 -0.31895 0.00014 0.00000 -0.03137 -0.03140 -0.35035 D77 2.81248 -0.00113 0.00000 -0.02457 -0.02397 2.78851 D78 1.60746 -0.00002 0.00000 0.02861 0.02742 1.63488 D79 0.06866 -0.00046 0.00000 -0.00826 -0.00813 0.06052 D80 -3.04023 -0.00109 0.00000 -0.02360 -0.02403 -3.06425 D81 -1.27401 0.00078 0.00000 -0.00783 -0.00598 -1.27999 D82 -0.09513 0.00161 0.00000 0.01825 0.01826 -0.07687 D83 3.03834 0.00060 0.00000 0.02373 0.02421 3.06255 D84 -0.46217 0.00068 0.00000 0.13052 0.13023 -0.33194 D85 -2.64709 0.00052 0.00000 0.13584 0.13604 -2.51105 D86 1.58969 0.00030 0.00000 0.14238 0.14209 1.73178 D87 -2.62198 0.00183 0.00000 0.14345 0.14332 -2.47866 D88 1.47628 0.00167 0.00000 0.14876 0.14913 1.62542 D89 -0.57012 0.00145 0.00000 0.15530 0.15518 -0.41493 D90 1.64972 0.00092 0.00000 0.13839 0.13794 1.78766 D91 -0.53521 0.00076 0.00000 0.14370 0.14375 -0.39146 D92 -2.58161 0.00054 0.00000 0.15024 0.14980 -2.43181 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.275006 0.001800 NO RMS Displacement 0.069962 0.001200 NO Predicted change in Energy=-2.681652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504762 -1.170904 1.466351 2 1 0 0.404235 -2.268290 1.508714 3 6 0 0.556869 1.524253 1.066156 4 1 0 0.516522 2.563958 0.707558 5 6 0 -0.490288 -0.387482 2.049131 6 1 0 -1.351602 -0.862047 2.542761 7 6 0 -0.496123 0.989617 1.814723 8 1 0 -1.380248 1.596720 2.060533 9 6 0 -0.168904 -0.798521 -0.573540 10 1 0 0.503938 -1.587420 -0.923728 11 6 0 -0.020404 0.588820 -0.765894 12 1 0 0.814620 1.097328 -1.251708 13 6 0 -1.625171 -1.069880 -0.437882 14 8 0 -2.307290 -2.072060 -0.295674 15 6 0 -1.394375 1.167625 -0.784984 16 8 0 -1.852800 2.283627 -0.973742 17 8 0 -2.326543 0.147096 -0.522353 18 6 0 1.868466 -0.613367 1.217978 19 1 0 2.588366 -1.038598 1.967971 20 1 0 2.235702 -0.953645 0.210608 21 6 0 1.903253 0.905826 1.248430 22 1 0 2.630195 1.285812 0.485434 23 1 0 2.277455 1.247023 2.255221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102794 0.000000 3 C 2.725206 3.821327 0.000000 4 H 3.811181 4.899498 1.100548 0.000000 5 C 1.394098 2.151664 2.391132 3.394773 0.000000 6 H 2.167980 2.475830 3.393679 4.312235 1.100338 7 C 2.406447 3.393854 1.398206 2.174814 1.396919 8 H 3.400892 4.292690 2.178638 2.522663 2.174677 9 C 2.180287 2.612372 2.934388 3.662961 2.674069 10 H 2.426100 2.527904 3.693908 4.460403 3.356520 11 C 2.890562 3.676580 2.136513 2.522007 3.016342 12 H 3.553693 4.372153 2.370906 2.465480 3.847464 13 C 2.858832 3.056781 3.708498 4.370773 2.817598 14 O 3.438669 3.262926 4.794941 5.520240 3.411364 15 C 3.760844 4.505724 2.713163 2.798027 3.356774 16 O 4.842100 5.654797 3.247204 2.918739 4.257818 17 O 3.702480 4.173304 3.568471 3.928985 3.204705 18 C 1.494063 2.228737 2.512521 3.490513 2.511088 19 H 2.147215 2.548232 3.392411 4.342763 3.147800 20 H 2.149475 2.601468 3.112944 3.946653 3.336424 21 C 2.513180 3.519917 1.492791 2.228221 2.835984 22 H 3.393394 4.316670 2.166281 2.480042 3.870720 23 H 3.100182 4.052610 2.109774 2.688952 3.220944 6 7 8 9 10 6 H 0.000000 7 C 2.165767 0.000000 8 H 2.505774 1.100307 0.000000 9 C 3.333788 3.001385 3.760701 0.000000 10 H 3.998217 3.891061 4.753391 1.094400 0.000000 11 C 3.850234 2.654530 3.294500 1.408463 2.244074 12 H 4.788493 3.336562 4.004720 2.240864 2.722493 13 C 3.000377 3.254305 3.662351 1.487532 2.244327 14 O 3.230198 4.136177 4.457697 2.504357 2.921016 15 C 3.898112 2.756269 2.877722 2.326417 3.348599 16 O 4.744708 3.360144 3.146739 3.534869 4.532297 17 O 3.371024 3.085806 3.109370 2.356314 3.343841 18 C 3.490806 2.918381 4.018524 2.719320 2.719857 19 H 3.985586 3.694755 4.764805 3.757586 3.606656 20 H 4.279728 3.716493 4.796007 2.533985 2.165039 21 C 3.923615 2.466721 3.452279 3.243179 3.590631 22 H 4.969970 3.410074 4.319868 3.647030 3.842157 23 H 4.207245 2.820112 3.679536 4.262723 4.613582 11 12 13 14 15 11 C 0.000000 12 H 1.091723 0.000000 13 C 2.331127 3.363284 0.000000 14 O 3.539949 4.550312 1.220604 0.000000 15 C 1.491031 2.258856 2.275999 3.401234 0.000000 16 O 2.504644 2.932524 3.403669 4.431517 1.221165 17 O 2.360659 3.361815 1.407156 2.230786 1.406908 18 C 2.991461 3.183775 3.893042 4.675026 4.222549 19 H 4.114388 4.251434 4.852113 5.491773 5.320564 20 H 2.902201 2.892116 3.916681 4.705948 4.320699 21 C 2.803293 2.733585 4.381420 5.383376 3.882996 22 H 3.012855 2.519822 4.950751 6.021976 4.221977 23 H 3.852339 3.802742 5.277435 6.208321 4.767754 16 17 18 19 20 16 O 0.000000 17 O 2.234491 0.000000 18 C 5.200388 4.604906 0.000000 19 H 6.278121 5.635948 1.123194 0.000000 20 H 5.347752 4.750046 1.124921 1.794412 0.000000 21 C 4.576496 4.647851 1.519897 2.183553 2.155280 22 H 4.818928 5.184743 2.173416 2.757272 2.290486 23 H 5.344132 5.488310 2.168915 2.324487 3.004185 21 22 23 21 C 0.000000 22 H 1.120266 0.000000 23 H 1.126973 1.805014 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 -1.311555 -1.399323 -0.243978 2 1 0 -1.203956 -2.492700 -0.148569 3 6 0 -1.255595 1.323915 -0.331100 4 1 0 -1.076216 2.404538 -0.224870 5 6 0 -0.797076 -0.775565 -1.379648 6 1 0 -0.300035 -1.369479 -2.161287 7 6 0 -0.725225 0.619033 -1.415918 8 1 0 -0.123061 1.129951 -2.182101 9 6 0 0.309319 -0.735663 1.054472 10 1 0 -0.051030 -1.419913 1.828850 11 6 0 0.227218 0.670388 1.061328 12 1 0 -0.252817 1.295066 1.817109 13 6 0 1.492015 -1.102695 0.230291 14 8 0 2.040057 -2.149542 -0.075705 15 6 0 1.386206 1.170535 0.267746 16 8 0 1.830876 2.276355 0.001898 17 8 0 2.085674 0.072652 -0.265910 18 6 0 -2.368094 -0.736905 0.578915 19 1 0 -3.355374 -1.239798 0.394683 20 1 0 -2.143824 -0.888285 1.670810 21 6 0 -2.474343 0.756650 0.317969 22 1 0 -2.712857 1.294160 1.271484 23 1 0 -3.330901 0.948524 -0.388827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694921 0.8765919 0.6603326 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 470.5139927892 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013289 0.005083 0.000105 Ang= -1.63 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) = -0.485198361853E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000410526 0.003369182 0.002529037 2 1 0.002184294 0.000485924 -0.002169955 3 6 -0.001402435 -0.002911743 0.005482583 4 1 0.000672500 0.000769575 0.000554197 5 6 -0.000291198 -0.000982682 0.001542143 6 1 -0.000601049 -0.000516630 0.000174149 7 6 0.002498679 0.001303994 -0.000674572 8 1 0.000126567 -0.000078754 0.000713502 9 6 0.002770720 -0.001989942 0.000742770 10 1 -0.000172149 0.001451963 0.000818167 11 6 -0.001614154 0.000297450 -0.001698418 12 1 0.000292925 -0.001089895 -0.001845268 13 6 -0.000049038 -0.001427628 -0.000664218 14 8 0.000283735 -0.000714519 0.000826377 15 6 0.000744025 0.001946903 -0.000602616 16 8 0.000141308 0.000014590 0.000241240 17 8 -0.002620964 0.001122611 -0.002607150 18 6 -0.002334702 -0.002321236 -0.004777292 19 1 -0.001448574 0.001481855 0.001950753 20 1 0.000894128 -0.002238305 0.000621542 21 6 -0.000016787 0.001789183 0.000250754 22 1 -0.000748066 0.000153920 -0.001048600 23 1 0.001100761 0.000084187 -0.000359127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005482583 RMS 0.001639537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668764 RMS 0.000833049 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19805 0.00231 0.00295 0.00605 0.00971 Eigenvalues --- 0.01229 0.01433 0.01652 0.01806 0.02084 Eigenvalues --- 0.02346 0.02671 0.02714 0.02881 0.03364 Eigenvalues --- 0.03474 0.03540 0.03647 0.03802 0.03996 Eigenvalues --- 0.04120 0.04486 0.04513 0.05193 0.05450 Eigenvalues --- 0.05981 0.06081 0.06684 0.07360 0.07473 Eigenvalues --- 0.07614 0.07985 0.08767 0.09352 0.10127 Eigenvalues --- 0.11115 0.11420 0.14656 0.15726 0.18484 Eigenvalues --- 0.23305 0.26595 0.27246 0.29901 0.31362 Eigenvalues --- 0.31766 0.32181 0.32249 0.32343 0.32599 Eigenvalues --- 0.32839 0.34299 0.34924 0.36494 0.36676 Eigenvalues --- 0.37105 0.39417 0.41855 0.43045 0.53759 Eigenvalues --- 0.67790 1.18329 1.19156 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.51133 0.29293 0.23788 -0.22241 -0.18183 D28 D39 D30 D60 D41 1 0.17575 -0.15617 0.14283 0.13750 0.13213 RFO step: Lambda0=4.518724202D-05 Lambda=-2.53804600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04467973 RMS(Int)= 0.00138562 Iteration 2 RMS(Cart)= 0.00165280 RMS(Int)= 0.00031305 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00031305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08398 -0.00077 0.00000 -0.00277 -0.00277 2.08121 R2 2.63446 0.00020 0.00000 -0.00485 -0.00464 2.62982 R3 4.12014 0.00007 0.00000 -0.01430 -0.01439 4.10575 R4 2.82337 -0.00260 0.00000 -0.01761 -0.01740 2.80597 R5 2.07973 0.00052 0.00000 0.00490 0.00490 2.08463 R6 2.64223 -0.00316 0.00000 -0.00927 -0.00945 2.63277 R7 2.82097 -0.00127 0.00000 -0.00115 -0.00146 2.81951 R8 2.07934 0.00032 0.00000 0.00058 0.00048 2.07982 R9 2.63979 0.00048 0.00000 -0.00067 -0.00072 2.63908 R10 5.66989 0.00079 0.00000 -0.12059 -0.12058 5.54931 R11 2.07928 0.00001 0.00000 0.00093 0.00093 2.08021 R12 5.20859 0.00367 0.00000 -0.01785 -0.01779 5.19080 R13 2.06812 -0.00141 0.00000 -0.00469 -0.00469 2.06342 R14 2.66161 -0.00017 0.00000 -0.00035 -0.00038 2.66123 R15 2.81103 0.00102 0.00000 0.00902 0.00919 2.82022 R16 2.06306 0.00054 0.00000 0.00370 0.00370 2.06676 R17 2.81764 -0.00033 0.00000 -0.00981 -0.00991 2.80773 R18 2.30661 0.00052 0.00000 0.00024 0.00024 2.30685 R19 2.65914 0.00287 0.00000 0.00546 0.00572 2.66486 R20 2.30767 -0.00008 0.00000 -0.00074 -0.00074 2.30693 R21 2.65867 0.00159 0.00000 0.00354 0.00357 2.66224 R22 2.12253 -0.00019 0.00000 0.00367 0.00367 2.12620 R23 2.12579 0.00041 0.00000 -0.00110 -0.00110 2.12469 R24 2.87219 0.00081 0.00000 0.00332 0.00319 2.87538 R25 2.11700 0.00028 0.00000 0.00140 0.00140 2.11839 R26 2.12967 0.00007 0.00000 -0.00013 -0.00013 2.12954 A1 2.06926 0.00060 0.00000 0.02886 0.02900 2.09826 A2 1.74948 -0.00073 0.00000 -0.03090 -0.03155 1.71793 A3 2.04984 -0.00152 0.00000 -0.04583 -0.04667 2.00316 A4 1.64546 0.00081 0.00000 0.00245 0.00240 1.64786 A5 2.10746 0.00110 0.00000 0.03235 0.03192 2.13938 A6 1.63359 -0.00055 0.00000 -0.01371 -0.01362 1.61997 A7 2.10374 -0.00050 0.00000 0.00694 0.00740 2.11114 A8 2.05355 -0.00139 0.00000 -0.03465 -0.03446 2.01910 A9 2.04369 0.00216 0.00000 0.03535 0.03459 2.07828 A10 2.09888 0.00036 0.00000 0.00048 0.00077 2.09965 A11 2.07924 -0.00097 0.00000 -0.02015 -0.02054 2.05870 A12 2.09114 0.00062 0.00000 0.01918 0.01925 2.11040 A13 1.21918 0.00020 0.00000 0.01415 0.01387 1.23305 A14 2.05290 -0.00016 0.00000 0.00697 0.00642 2.05932 A15 2.11036 0.00024 0.00000 0.01303 0.01351 2.12387 A16 1.28259 0.00056 0.00000 -0.03058 -0.03071 1.25189 A17 2.10575 0.00004 0.00000 -0.02068 -0.02068 2.08507 A18 1.79599 -0.00033 0.00000 -0.00057 -0.00074 1.79525 A19 1.48390 0.00045 0.00000 0.03099 0.03143 1.51533 A20 1.55709 -0.00002 0.00000 -0.00171 -0.00173 1.55537 A21 1.83738 0.00074 0.00000 0.00883 0.00852 1.84589 A22 1.75789 -0.00034 0.00000 -0.01541 -0.01552 1.74238 A23 2.21620 -0.00043 0.00000 0.02417 0.02413 2.24032 A24 2.09389 0.00043 0.00000 -0.01112 -0.01117 2.08272 A25 1.87063 -0.00018 0.00000 -0.00976 -0.00968 1.86095 A26 2.21457 -0.00132 0.00000 -0.02647 -0.02652 2.18805 A27 1.86185 0.00124 0.00000 0.01193 0.01181 1.87366 A28 2.11567 0.00030 0.00000 0.01662 0.01682 2.13249 A29 1.55950 0.00028 0.00000 0.02670 0.02661 1.58610 A30 1.56288 -0.00066 0.00000 -0.03705 -0.03712 1.52576 A31 1.61599 0.00038 0.00000 0.02310 0.02321 1.63919 A32 2.35674 -0.00039 0.00000 -0.00546 -0.00532 2.35143 A33 1.90151 -0.00029 0.00000 0.00312 0.00281 1.90432 A34 2.02477 0.00068 0.00000 0.00221 0.00235 2.02711 A35 1.22658 0.00059 0.00000 0.02436 0.02420 1.25078 A36 1.90409 0.00021 0.00000 -0.01813 -0.01810 1.88599 A37 1.56381 -0.00003 0.00000 -0.00919 -0.00910 1.55471 A38 2.34994 0.00013 0.00000 -0.00380 -0.00367 2.34627 A39 1.90347 -0.00018 0.00000 -0.00081 -0.00094 1.90254 A40 2.02977 0.00005 0.00000 0.00461 0.00461 2.03438 A41 1.88420 -0.00049 0.00000 -0.00153 -0.00177 1.88243 A42 1.91000 0.00010 0.00000 -0.01432 -0.01444 1.89556 A43 1.91130 -0.00097 0.00000 0.00001 0.00014 1.91144 A44 1.97203 0.00013 0.00000 0.00380 0.00265 1.97468 A45 1.84855 0.00022 0.00000 0.00476 0.00483 1.85339 A46 1.92876 -0.00127 0.00000 -0.02353 -0.02331 1.90545 A47 1.88896 0.00180 0.00000 0.03004 0.03026 1.91922 A48 1.97251 -0.00111 0.00000 -0.00292 -0.00428 1.96823 A49 1.94076 0.00021 0.00000 -0.00758 -0.00730 1.93346 A50 1.85786 0.00038 0.00000 0.00835 0.00893 1.86678 A51 1.91797 0.00071 0.00000 0.00829 0.00889 1.92686 A52 1.90510 -0.00002 0.00000 -0.00546 -0.00531 1.89979 A53 1.86533 -0.00014 0.00000 -0.00069 -0.00085 1.86449 D1 0.00489 -0.00040 0.00000 0.00269 0.00353 0.00841 D2 -2.95790 -0.00052 0.00000 0.00391 0.00484 -2.95306 D3 1.82180 -0.00064 0.00000 -0.02551 -0.02574 1.79605 D4 -1.14098 -0.00076 0.00000 -0.02428 -0.02443 -1.16541 D5 -2.77259 -0.00063 0.00000 -0.03538 -0.03569 -2.80828 D6 0.54781 -0.00075 0.00000 -0.03416 -0.03438 0.51343 D7 -0.85388 0.00070 0.00000 0.07747 0.07735 -0.77653 D8 -3.09324 0.00100 0.00000 0.05079 0.05065 -3.04258 D9 1.24734 0.00110 0.00000 0.06427 0.06424 1.31158 D10 -2.94906 0.00001 0.00000 0.05291 0.05277 -2.89629 D11 1.09477 0.00032 0.00000 0.02623 0.02608 1.12084 D12 -0.84785 0.00041 0.00000 0.03971 0.03967 -0.80818 D13 1.21833 -0.00113 0.00000 0.02168 0.02199 1.24032 D14 -1.02103 -0.00082 0.00000 -0.00500 -0.00471 -1.02574 D15 -2.96364 -0.00073 0.00000 0.00848 0.00888 -2.95476 D16 -0.93444 -0.00138 0.00000 -0.13031 -0.12960 -1.06405 D17 1.08471 -0.00160 0.00000 -0.13265 -0.13181 0.95291 D18 -3.09154 0.00010 0.00000 -0.09187 -0.09106 3.10058 D19 1.84695 -0.00073 0.00000 -0.07780 -0.07806 1.76889 D20 -2.41708 -0.00095 0.00000 -0.08014 -0.08026 -2.49734 D21 -0.31015 0.00075 0.00000 -0.03937 -0.03952 -0.34967 D22 -2.74074 0.00004 0.00000 -0.07880 -0.07953 -2.82027 D23 -0.72158 -0.00018 0.00000 -0.08114 -0.08173 -0.80332 D24 1.38535 0.00153 0.00000 -0.04036 -0.04099 1.34436 D25 2.95986 0.00055 0.00000 -0.00074 -0.00119 2.95868 D26 -0.00271 -0.00023 0.00000 0.00568 0.00566 0.00294 D27 1.28112 0.00062 0.00000 0.01672 0.01668 1.29780 D28 -0.61596 0.00087 0.00000 0.00996 0.01015 -0.60581 D29 2.70465 0.00009 0.00000 0.01638 0.01699 2.72164 D30 -2.29470 0.00094 0.00000 0.02741 0.02801 -2.26668 D31 -2.75616 -0.00036 0.00000 -0.06282 -0.06313 -2.81929 D32 -0.58947 -0.00010 0.00000 -0.05994 -0.06024 -0.64971 D33 1.43596 0.00007 0.00000 -0.05988 -0.05993 1.37603 D34 0.80692 -0.00086 0.00000 -0.08313 -0.08342 0.72350 D35 2.97361 -0.00060 0.00000 -0.08025 -0.08053 2.89308 D36 -1.28414 -0.00044 0.00000 -0.08019 -0.08022 -1.36437 D37 -1.30171 0.00067 0.00000 -0.00254 -0.00256 -1.30427 D38 1.65985 0.00063 0.00000 -0.00782 -0.00805 1.65180 D39 -0.06774 -0.00039 0.00000 0.04651 0.04675 -0.02099 D40 2.89534 0.00041 0.00000 0.04374 0.04367 2.93901 D41 1.29228 0.00007 0.00000 0.01237 0.01222 1.30450 D42 -3.03132 -0.00048 0.00000 0.04966 0.05003 -2.98129 D43 -0.06825 0.00032 0.00000 0.04688 0.04695 -0.02130 D44 -1.67131 -0.00003 0.00000 0.01552 0.01550 -1.65581 D45 0.32437 0.00000 0.00000 0.02193 0.02214 0.34651 D46 2.68134 -0.00038 0.00000 0.01675 0.01675 2.69809 D47 -1.57697 0.00027 0.00000 0.01755 0.01720 -1.55977 D48 0.79098 0.00033 0.00000 0.01121 0.01112 0.80210 D49 -1.50840 0.00014 0.00000 0.00866 0.00866 -1.49974 D50 2.71875 0.00006 0.00000 0.01045 0.01010 2.72885 D51 -1.22231 0.00036 0.00000 0.00723 0.00738 -1.21493 D52 2.76149 0.00017 0.00000 0.00468 0.00491 2.76641 D53 0.70546 0.00009 0.00000 0.00647 0.00636 0.71182 D54 2.96066 0.00023 0.00000 0.02183 0.02165 2.98232 D55 0.66128 0.00004 0.00000 0.01928 0.01919 0.68047 D56 -1.39475 -0.00003 0.00000 0.02107 0.02063 -1.37412 D57 1.70266 0.00047 0.00000 0.01711 0.01742 1.72008 D58 -1.88705 0.00117 0.00000 0.02839 0.02866 -1.85840 D59 -0.05710 0.00006 0.00000 0.00195 0.00201 -0.05509 D60 2.63637 0.00077 0.00000 0.01323 0.01325 2.64962 D61 -2.71942 0.00032 0.00000 -0.00015 -0.00009 -2.71952 D62 -0.02595 0.00103 0.00000 0.01113 0.01115 -0.01481 D63 0.28195 -0.00028 0.00000 -0.02267 -0.02301 0.25894 D64 -1.26633 0.00036 0.00000 0.00284 0.00271 -1.26362 D65 1.89665 0.00022 0.00000 0.01092 0.01081 1.90746 D66 1.94595 -0.00039 0.00000 -0.03661 -0.03672 1.90923 D67 0.39767 0.00024 0.00000 -0.01109 -0.01101 0.38666 D68 -2.72254 0.00011 0.00000 -0.00301 -0.00291 -2.72544 D69 -1.63487 -0.00090 0.00000 -0.02315 -0.02332 -1.65819 D70 3.10004 -0.00026 0.00000 0.00236 0.00240 3.10243 D71 -0.02017 -0.00040 0.00000 0.01045 0.01050 -0.00967 D72 1.50284 -0.00107 0.00000 -0.02980 -0.02979 1.47306 D73 -3.07471 -0.00025 0.00000 -0.03165 -0.03178 -3.10649 D74 0.06415 -0.00134 0.00000 -0.02936 -0.02942 0.03473 D75 -2.05598 -0.00094 0.00000 -0.03267 -0.03246 -2.08844 D76 -0.35035 -0.00012 0.00000 -0.03452 -0.03446 -0.38481 D77 2.78851 -0.00121 0.00000 -0.03223 -0.03209 2.75642 D78 1.63488 -0.00008 0.00000 0.00719 0.00728 1.64217 D79 0.06052 -0.00049 0.00000 -0.02915 -0.02913 0.03139 D80 -3.06425 -0.00059 0.00000 -0.02268 -0.02262 -3.08687 D81 -1.27999 0.00051 0.00000 0.01370 0.01371 -1.26628 D82 -0.07687 0.00116 0.00000 0.03638 0.03627 -0.04060 D83 3.06255 0.00029 0.00000 0.03819 0.03815 3.10070 D84 -0.33194 0.00052 0.00000 0.09073 0.09037 -0.24157 D85 -2.51105 0.00051 0.00000 0.09646 0.09629 -2.41477 D86 1.73178 0.00029 0.00000 0.09572 0.09534 1.82712 D87 -2.47866 0.00124 0.00000 0.12428 0.12411 -2.35454 D88 1.62542 0.00124 0.00000 0.13000 0.13003 1.75545 D89 -0.41493 0.00101 0.00000 0.12926 0.12908 -0.28585 D90 1.78766 0.00064 0.00000 0.11418 0.11413 1.90179 D91 -0.39146 0.00064 0.00000 0.11991 0.12005 -0.27140 D92 -2.43181 0.00041 0.00000 0.11917 0.11910 -2.31270 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.234115 0.001800 NO RMS Displacement 0.044808 0.001200 NO Predicted change in Energy=-1.636740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498115 -1.163072 1.475656 2 1 0 0.438310 -2.262733 1.465721 3 6 0 0.523001 1.511392 1.085500 4 1 0 0.489392 2.559235 0.742264 5 6 0 -0.523536 -0.411140 2.047926 6 1 0 -1.393508 -0.910292 2.501022 7 6 0 -0.518359 0.969147 1.835539 8 1 0 -1.405121 1.562130 2.107175 9 6 0 -0.143795 -0.790708 -0.566350 10 1 0 0.511389 -1.597369 -0.901479 11 6 0 0.003578 0.595385 -0.766941 12 1 0 0.850545 1.076511 -1.264237 13 6 0 -1.606915 -1.048420 -0.424523 14 8 0 -2.292536 -2.046874 -0.272201 15 6 0 -1.358080 1.189885 -0.770482 16 8 0 -1.798033 2.317095 -0.932134 17 8 0 -2.303096 0.173551 -0.528171 18 6 0 1.854206 -0.611450 1.227607 19 1 0 2.543969 -0.976237 2.038217 20 1 0 2.257425 -1.025299 0.263098 21 6 0 1.883967 0.909453 1.193043 22 1 0 2.544494 1.268576 0.361545 23 1 0 2.335225 1.286723 2.154266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101331 0.000000 3 C 2.702887 3.794175 0.000000 4 H 3.793878 4.876205 1.103139 0.000000 5 C 1.391642 2.166220 2.391157 3.399103 0.000000 6 H 2.166451 2.501300 3.397244 4.321593 1.100591 7 C 2.389371 3.390726 1.393204 2.176969 1.396540 8 H 3.383468 4.294098 2.182670 2.538973 2.162058 9 C 2.172669 2.575853 2.910822 3.651782 2.668841 10 H 2.416518 2.460018 3.689527 4.469869 3.343232 11 C 2.892401 3.652754 2.130823 2.523970 3.035526 12 H 3.556256 4.332801 2.411984 2.520902 3.882219 13 C 2.838129 3.038178 3.656412 4.332559 2.773597 14 O 3.409376 3.244147 4.736228 5.475811 3.344843 15 C 3.745265 4.488674 2.662048 2.752576 3.347113 16 O 4.814697 5.632563 3.179182 2.845093 4.236551 17 O 3.694410 4.174493 3.518604 3.886320 3.185117 18 C 1.484856 2.188195 2.509733 3.485903 2.523232 19 H 2.130000 2.533105 3.343693 4.289562 3.119136 20 H 2.141133 2.507335 3.181096 4.025472 3.361033 21 C 2.509147 3.496719 1.492020 2.206767 2.875910 22 H 3.367763 4.257389 2.160904 2.456459 3.883057 23 H 3.136396 4.083016 2.115867 2.649553 3.326644 6 7 8 9 10 6 H 0.000000 7 C 2.177394 0.000000 8 H 2.503622 1.100801 0.000000 9 C 3.314340 3.001076 3.778164 0.000000 10 H 3.959510 3.890842 4.765233 1.091916 0.000000 11 C 3.859857 2.680489 3.343587 1.408265 2.254804 12 H 4.812519 3.390285 4.085373 2.227615 2.719606 13 C 2.936569 3.219225 3.642140 1.492397 2.239653 14 O 3.129031 4.084930 4.412918 2.506305 2.908615 15 C 3.887768 2.746853 2.902014 2.332146 3.358700 16 O 4.729295 3.333848 3.156224 3.539596 4.545041 17 O 3.343363 3.066820 3.111199 2.365128 3.346168 18 C 3.501219 2.914949 4.015134 2.691175 2.703368 19 H 3.965130 3.633654 4.695037 3.747301 3.627533 20 H 4.283788 3.762361 4.848676 2.551250 2.175349 21 C 3.970406 2.487475 3.475590 3.177709 3.543325 22 H 4.983241 3.412240 4.328147 3.511202 3.733951 23 H 4.341724 2.888837 3.750767 4.226466 4.580605 11 12 13 14 15 11 C 0.000000 12 H 1.093681 0.000000 13 C 2.326592 3.355527 0.000000 14 O 3.535313 4.540774 1.220733 0.000000 15 C 1.485785 2.265982 2.278512 3.405598 0.000000 16 O 2.497474 2.943519 3.408942 4.441201 1.220775 17 O 2.357053 3.361931 1.410185 2.235155 1.408795 18 C 2.976490 3.172670 3.860030 4.637384 4.189982 19 H 4.097865 4.241187 4.827021 5.465901 5.273221 20 H 2.960984 2.954602 3.925109 4.693858 4.364311 21 C 2.734235 2.670973 4.316948 5.322592 3.800650 22 H 2.860581 2.355742 4.818773 5.898365 4.064206 23 H 3.801049 3.732911 5.257710 6.198127 4.712115 16 17 18 19 20 16 O 0.000000 17 O 2.238986 0.000000 18 C 5.155550 4.580626 0.000000 19 H 6.206609 5.603784 1.125137 0.000000 20 H 5.389519 4.781391 1.124337 1.798767 0.000000 21 C 4.478276 4.586461 1.521587 2.169274 2.178884 22 H 4.650864 5.048743 2.181985 2.801859 2.313864 23 H 5.260356 5.472535 2.166365 2.275529 2.987979 21 22 23 21 C 0.000000 22 H 1.121006 0.000000 23 H 1.126905 1.804985 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 -1.317666 -1.386732 -0.247052 2 1 0 -1.230906 -2.471284 -0.076319 3 6 0 -1.210993 1.310946 -0.376490 4 1 0 -1.033523 2.396251 -0.289690 5 6 0 -0.761454 -0.810050 -1.384916 6 1 0 -0.238515 -1.434651 -2.124989 7 6 0 -0.694134 0.583511 -1.446403 8 1 0 -0.093125 1.062341 -2.234612 9 6 0 0.278493 -0.728010 1.071605 10 1 0 -0.085718 -1.422352 1.831552 11 6 0 0.217971 0.678953 1.072322 12 1 0 -0.261907 1.291525 1.840835 13 6 0 1.463080 -1.103998 0.245386 14 8 0 1.998036 -2.158006 -0.059697 15 6 0 1.367484 1.172368 0.270624 16 8 0 1.796107 2.278405 -0.017915 17 8 0 2.078096 0.068404 -0.240257 18 6 0 -2.363875 -0.711299 0.561671 19 1 0 -3.363344 -1.156854 0.299992 20 1 0 -2.197563 -0.932664 1.651382 21 6 0 -2.413576 0.793065 0.338853 22 1 0 -2.557572 1.327904 1.313463 23 1 0 -3.307714 1.036828 -0.302251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611782 0.8948164 0.6722677 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 471.6942394046 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005061 0.003136 0.003156 Ang= 0.77 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) = -0.492883958541E-01 A.U. after 15 cycles NFock= 14 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 -0.002809972 -0.005013724 -0.002377999 2 1 -0.001594452 -0.001481989 0.001052476 3 6 0.004743091 0.003012753 0.001241304 4 1 -0.001522996 0.000242768 0.001256285 5 6 0.003952755 -0.002000478 0.001109078 6 1 0.000024653 0.000710788 0.000847157 7 6 -0.002396336 0.000954837 0.002438349 8 1 0.000856773 0.001606901 -0.000286091 9 6 -0.006529258 -0.000473155 0.000650851 10 1 0.001510636 0.001652674 -0.000640047 11 6 0.003364889 -0.002756375 -0.002019183 12 1 -0.001390399 0.000616406 -0.000243322 13 6 0.000085374 -0.000176342 -0.002641049 14 8 0.000153807 0.000306880 0.000795273 15 6 -0.001782990 -0.000029807 -0.002912022 16 8 -0.001214990 0.000510358 -0.000117143 17 8 0.000285720 -0.000358230 -0.001075083 18 6 0.004114037 0.002747823 0.000983306 19 1 -0.000360340 0.000144343 0.000662339 20 1 0.001033470 0.000130190 0.000708060 21 6 -0.000528674 -0.000302125 0.001551253 22 1 -0.000629565 -0.000457407 -0.000435380 23 1 0.000634767 0.000412911 -0.000548412 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529258 RMS 0.001897210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380179 RMS 0.001086853 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 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19610 0.00018 0.00170 0.00673 0.00976 Eigenvalues --- 0.01238 0.01462 0.01659 0.01825 0.02173 Eigenvalues --- 0.02354 0.02666 0.02852 0.02940 0.03380 Eigenvalues --- 0.03487 0.03529 0.03634 0.03783 0.03995 Eigenvalues --- 0.04121 0.04468 0.04667 0.05197 0.05455 Eigenvalues --- 0.05999 0.06169 0.06763 0.07373 0.07478 Eigenvalues --- 0.07629 0.08002 0.08780 0.09411 0.10162 Eigenvalues --- 0.11089 0.11407 0.14683 0.15772 0.18511 Eigenvalues --- 0.23359 0.26677 0.27258 0.29979 0.31370 Eigenvalues --- 0.31796 0.32181 0.32249 0.32343 0.32611 Eigenvalues --- 0.32877 0.34386 0.34953 0.36514 0.36678 Eigenvalues --- 0.37147 0.39419 0.41935 0.43223 0.53890 Eigenvalues --- 0.67843 1.18336 1.19159 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 0.51174 0.28864 0.23543 -0.21950 0.17821 D42 D30 D39 D60 D41 1 -0.17401 0.14921 -0.14882 0.13946 0.13368 RFO step: Lambda0=2.877919789D-04 Lambda=-2.67647063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04675829 RMS(Int)= 0.00215710 Iteration 2 RMS(Cart)= 0.00276982 RMS(Int)= 0.00068879 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00068878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08121 0.00156 0.00000 0.00595 0.00595 2.08716 R2 2.62982 -0.00006 0.00000 0.01117 0.01006 2.63988 R3 4.10575 0.00379 0.00000 -0.10553 -0.10626 3.99949 R4 2.80597 0.00534 0.00000 0.03522 0.03468 2.84065 R5 2.08463 -0.00011 0.00000 -0.00197 -0.00197 2.08266 R6 2.63277 0.00136 0.00000 0.02108 0.02148 2.65426 R7 2.81951 0.00023 0.00000 -0.01735 -0.01692 2.80259 R8 2.07982 0.00023 0.00000 0.00336 0.00310 2.08292 R9 2.63908 0.00325 0.00000 -0.00259 -0.00260 2.63648 R10 5.54931 0.00021 0.00000 -0.05968 -0.05927 5.49004 R11 2.08021 0.00010 0.00000 -0.00058 -0.00058 2.07963 R12 5.19080 0.00538 0.00000 0.00674 0.00721 5.19801 R13 2.06342 -0.00012 0.00000 -0.00046 -0.00046 2.06297 R14 2.66123 -0.00012 0.00000 0.01964 0.01944 2.68068 R15 2.82022 -0.00068 0.00000 -0.00874 -0.00839 2.81183 R16 2.06676 -0.00069 0.00000 -0.00585 -0.00585 2.06090 R17 2.80773 0.00077 0.00000 0.00349 0.00333 2.81106 R18 2.30685 -0.00024 0.00000 0.00043 0.00043 2.30728 R19 2.66486 -0.00036 0.00000 -0.01589 -0.01549 2.64938 R20 2.30693 0.00092 0.00000 0.00075 0.00075 2.30768 R21 2.66224 -0.00038 0.00000 -0.00544 -0.00531 2.65693 R22 2.12620 0.00021 0.00000 0.00179 0.00179 2.12799 R23 2.12469 -0.00028 0.00000 -0.00448 -0.00448 2.12021 R24 2.87538 0.00108 0.00000 -0.00381 -0.00397 2.87141 R25 2.11839 -0.00019 0.00000 0.00210 0.00210 2.12049 R26 2.12954 -0.00008 0.00000 -0.00110 -0.00110 2.12845 A1 2.09826 0.00043 0.00000 -0.00600 -0.00642 2.09184 A2 1.71793 -0.00072 0.00000 0.01274 0.01129 1.72922 A3 2.00316 0.00167 0.00000 0.03722 0.03505 2.03821 A4 1.64786 -0.00088 0.00000 -0.01505 -0.01402 1.63384 A5 2.13938 -0.00257 0.00000 -0.05519 -0.05599 2.08338 A6 1.61997 0.00308 0.00000 0.08012 0.07997 1.69994 A7 2.11114 -0.00153 0.00000 -0.04547 -0.04494 2.06620 A8 2.01910 0.00200 0.00000 0.04705 0.04796 2.06705 A9 2.07828 -0.00053 0.00000 -0.00157 -0.00312 2.07516 A10 2.09965 -0.00058 0.00000 -0.01039 -0.01028 2.08937 A11 2.05870 0.00135 0.00000 0.00662 0.00566 2.06436 A12 2.11040 -0.00076 0.00000 0.00841 0.00883 2.11922 A13 1.23305 0.00130 0.00000 -0.00823 -0.00841 1.22464 A14 2.05932 -0.00016 0.00000 0.01062 0.01062 2.06994 A15 2.12387 -0.00048 0.00000 -0.02306 -0.02270 2.10118 A16 1.25189 0.00352 0.00000 0.00860 0.00941 1.26129 A17 2.08507 0.00088 0.00000 0.01039 0.01007 2.09514 A18 1.79525 -0.00196 0.00000 -0.01105 -0.01131 1.78394 A19 1.51533 -0.00061 0.00000 -0.01411 -0.01382 1.50151 A20 1.55537 -0.00024 0.00000 -0.03380 -0.03398 1.52139 A21 1.84589 0.00064 0.00000 0.01832 0.01779 1.86368 A22 1.74238 0.00040 0.00000 0.03028 0.02999 1.77236 A23 2.24032 -0.00130 0.00000 -0.04171 -0.04162 2.19870 A24 2.08272 0.00071 0.00000 0.04695 0.04734 2.13006 A25 1.86095 0.00026 0.00000 -0.00734 -0.00766 1.85329 A26 2.18805 0.00114 0.00000 0.03255 0.03229 2.22034 A27 1.87366 -0.00026 0.00000 -0.00384 -0.00344 1.87022 A28 2.13249 -0.00083 0.00000 -0.02955 -0.02960 2.10289 A29 1.58610 -0.00028 0.00000 -0.01820 -0.01805 1.56806 A30 1.52576 -0.00003 0.00000 -0.01723 -0.01748 1.50827 A31 1.63919 0.00010 0.00000 0.02383 0.02381 1.66300 A32 2.35143 0.00022 0.00000 -0.00626 -0.00654 2.34489 A33 1.90432 0.00000 0.00000 0.00910 0.00912 1.91344 A34 2.02711 -0.00022 0.00000 -0.00233 -0.00227 2.02484 A35 1.25078 0.00031 0.00000 -0.00938 -0.00895 1.24183 A36 1.88599 -0.00031 0.00000 0.00269 0.00247 1.88846 A37 1.55471 0.00072 0.00000 -0.01048 -0.01062 1.54409 A38 2.34627 0.00072 0.00000 0.00762 0.00739 2.35366 A39 1.90254 -0.00030 0.00000 -0.00129 -0.00141 1.90112 A40 2.03438 -0.00042 0.00000 -0.00633 -0.00614 2.02824 A41 1.88243 0.00031 0.00000 0.00315 0.00303 1.88546 A42 1.89556 -0.00032 0.00000 -0.02662 -0.02546 1.87010 A43 1.91144 0.00042 0.00000 0.00115 0.00165 1.91309 A44 1.97468 0.00036 0.00000 0.02853 0.02565 2.00033 A45 1.85339 -0.00003 0.00000 0.00576 0.00528 1.85867 A46 1.90545 -0.00019 0.00000 -0.00758 -0.00634 1.89911 A47 1.91922 -0.00027 0.00000 -0.00299 -0.00250 1.91672 A48 1.96823 0.00094 0.00000 0.00584 0.00376 1.97199 A49 1.93346 -0.00031 0.00000 -0.00217 -0.00128 1.93217 A50 1.86678 -0.00027 0.00000 0.00431 0.00456 1.87134 A51 1.92686 -0.00055 0.00000 -0.01463 -0.01436 1.91250 A52 1.89979 0.00008 0.00000 0.01135 0.01217 1.91196 A53 1.86449 0.00009 0.00000 -0.00423 -0.00443 1.86005 D1 0.00841 0.00010 0.00000 0.00553 0.00596 0.01437 D2 -2.95306 0.00011 0.00000 -0.02402 -0.02312 -2.97617 D3 1.79605 -0.00119 0.00000 0.01002 0.00938 1.80543 D4 -1.16541 -0.00118 0.00000 -0.01952 -0.01969 -1.18511 D5 -2.80828 0.00155 0.00000 0.08791 0.08597 -2.72231 D6 0.51343 0.00155 0.00000 0.05837 0.05690 0.57033 D7 -0.77653 -0.00137 0.00000 -0.03733 -0.03766 -0.81418 D8 -3.04258 -0.00005 0.00000 0.01498 0.01483 -3.02776 D9 1.31158 -0.00066 0.00000 0.00648 0.00609 1.31767 D10 -2.89629 -0.00149 0.00000 -0.03015 -0.02992 -2.92621 D11 1.12084 -0.00017 0.00000 0.02216 0.02256 1.14341 D12 -0.80818 -0.00079 0.00000 0.01365 0.01383 -0.79435 D13 1.24032 0.00081 0.00000 0.01723 0.01795 1.25827 D14 -1.02574 0.00214 0.00000 0.06954 0.07043 -0.95530 D15 -2.95476 0.00152 0.00000 0.06104 0.06170 -2.89306 D16 -1.06405 0.00065 0.00000 -0.05117 -0.05058 -1.11462 D17 0.95291 0.00066 0.00000 -0.05843 -0.05736 0.89554 D18 3.10058 0.00088 0.00000 -0.04145 -0.04092 3.05966 D19 1.76889 -0.00088 0.00000 -0.13575 -0.13465 1.63424 D20 -2.49734 -0.00087 0.00000 -0.14301 -0.14144 -2.63878 D21 -0.34967 -0.00065 0.00000 -0.12603 -0.12500 -0.47467 D22 -2.82027 -0.00026 0.00000 -0.10875 -0.11138 -2.93165 D23 -0.80332 -0.00025 0.00000 -0.11601 -0.11816 -0.92148 D24 1.34436 -0.00003 0.00000 -0.09903 -0.10172 1.24264 D25 2.95868 0.00041 0.00000 -0.01561 -0.01500 2.94368 D26 0.00294 -0.00117 0.00000 -0.00418 -0.00429 -0.00135 D27 1.29780 0.00087 0.00000 -0.00403 -0.00361 1.29419 D28 -0.60581 0.00071 0.00000 -0.00421 -0.00383 -0.60964 D29 2.72164 -0.00087 0.00000 0.00721 0.00688 2.72853 D30 -2.26668 0.00118 0.00000 0.00736 0.00756 -2.25912 D31 -2.81929 -0.00027 0.00000 -0.08093 -0.08050 -2.89979 D32 -0.64971 -0.00053 0.00000 -0.09750 -0.09756 -0.74727 D33 1.37603 -0.00074 0.00000 -0.10121 -0.10092 1.27511 D34 0.72350 0.00024 0.00000 -0.07050 -0.06978 0.65372 D35 2.89308 -0.00002 0.00000 -0.08707 -0.08683 2.80624 D36 -1.36437 -0.00023 0.00000 -0.09079 -0.09019 -1.45456 D37 -1.30427 0.00017 0.00000 -0.01748 -0.01650 -1.32077 D38 1.65180 0.00038 0.00000 0.01267 0.01310 1.66490 D39 -0.02099 -0.00204 0.00000 -0.00141 -0.00250 -0.02349 D40 2.93901 -0.00065 0.00000 -0.01626 -0.01677 2.92223 D41 1.30450 0.00098 0.00000 0.00403 0.00358 1.30808 D42 -2.98129 -0.00206 0.00000 -0.02911 -0.03003 -3.01133 D43 -0.02130 -0.00066 0.00000 -0.04396 -0.04430 -0.06560 D44 -1.65581 0.00096 0.00000 -0.02366 -0.02394 -1.67975 D45 0.34651 -0.00056 0.00000 0.02763 0.02751 0.37403 D46 2.69809 -0.00032 0.00000 0.02263 0.02298 2.72107 D47 -1.55977 -0.00055 0.00000 0.01896 0.01910 -1.54067 D48 0.80210 0.00116 0.00000 0.02417 0.02391 0.82601 D49 -1.49974 0.00031 0.00000 0.01780 0.01766 -1.48208 D50 2.72885 0.00054 0.00000 0.02789 0.02763 2.75648 D51 -1.21493 0.00050 0.00000 0.00929 0.00900 -1.20593 D52 2.76641 -0.00035 0.00000 0.00292 0.00276 2.76917 D53 0.71182 -0.00012 0.00000 0.01301 0.01273 0.72454 D54 2.98232 -0.00014 0.00000 0.00260 0.00234 2.98465 D55 0.68047 -0.00099 0.00000 -0.00378 -0.00391 0.67656 D56 -1.37412 -0.00076 0.00000 0.00631 0.00606 -1.36806 D57 1.72008 0.00018 0.00000 -0.01324 -0.01291 1.70717 D58 -1.85840 0.00001 0.00000 -0.02468 -0.02430 -1.88269 D59 -0.05509 0.00053 0.00000 0.03549 0.03567 -0.01942 D60 2.64962 0.00036 0.00000 0.02405 0.02428 2.67390 D61 -2.71952 0.00097 0.00000 0.02473 0.02451 -2.69500 D62 -0.01481 0.00080 0.00000 0.01329 0.01313 -0.00168 D63 0.25894 0.00035 0.00000 -0.00767 -0.00810 0.25085 D64 -1.26362 0.00068 0.00000 0.03442 0.03385 -1.22977 D65 1.90746 0.00036 0.00000 0.01162 0.01112 1.91858 D66 1.90923 0.00045 0.00000 -0.01939 -0.01910 1.89013 D67 0.38666 0.00078 0.00000 0.02270 0.02285 0.40951 D68 -2.72544 0.00046 0.00000 -0.00011 0.00012 -2.72532 D69 -1.65819 -0.00058 0.00000 -0.03689 -0.03664 -1.69482 D70 3.10243 -0.00024 0.00000 0.00520 0.00531 3.10774 D71 -0.00967 -0.00057 0.00000 -0.01760 -0.01742 -0.02709 D72 1.47306 0.00026 0.00000 -0.01991 -0.01993 1.45312 D73 -3.10649 -0.00003 0.00000 -0.02652 -0.02650 -3.13299 D74 0.03473 -0.00078 0.00000 -0.00495 -0.00499 0.02974 D75 -2.08844 0.00069 0.00000 -0.01223 -0.01211 -2.10055 D76 -0.38481 0.00040 0.00000 -0.01884 -0.01868 -0.40348 D77 2.75642 -0.00036 0.00000 0.00273 0.00283 2.75925 D78 1.64217 -0.00017 0.00000 0.00446 0.00467 1.64684 D79 0.03139 0.00009 0.00000 0.01471 0.01458 0.04597 D80 -3.08687 -0.00017 0.00000 -0.00322 -0.00338 -3.09025 D81 -1.26628 -0.00023 0.00000 0.00743 0.00722 -1.25906 D82 -0.04060 0.00041 0.00000 -0.00629 -0.00610 -0.04669 D83 3.10070 -0.00019 0.00000 0.01093 0.01090 3.11160 D84 -0.24157 -0.00014 0.00000 0.12226 0.12276 -0.11881 D85 -2.41477 -0.00001 0.00000 0.13198 0.13259 -2.28218 D86 1.82712 0.00015 0.00000 0.13877 0.13909 1.96621 D87 -2.35454 0.00017 0.00000 0.14261 0.14289 -2.21165 D88 1.75545 0.00030 0.00000 0.15233 0.15272 1.90817 D89 -0.28585 0.00046 0.00000 0.15911 0.15922 -0.12663 D90 1.90179 0.00047 0.00000 0.14172 0.14158 2.04337 D91 -0.27140 0.00060 0.00000 0.15144 0.15141 -0.11999 D92 -2.31270 0.00076 0.00000 0.15823 0.15791 -2.15479 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.246410 0.001800 NO RMS Displacement 0.046479 0.001200 NO Predicted change in Energy=-1.727415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500515 -1.195411 1.411035 2 1 0 0.433030 -2.297781 1.400936 3 6 0 0.543668 1.514010 1.083567 4 1 0 0.455229 2.570413 0.782230 5 6 0 -0.514972 -0.441965 2.004854 6 1 0 -1.372250 -0.953088 2.472552 7 6 0 -0.502277 0.941629 1.825998 8 1 0 -1.384827 1.540379 2.097451 9 6 0 -0.174076 -0.801562 -0.555975 10 1 0 0.504847 -1.589121 -0.888495 11 6 0 -0.007227 0.589975 -0.775247 12 1 0 0.820353 1.082527 -1.286986 13 6 0 -1.638465 -1.027285 -0.419480 14 8 0 -2.338142 -2.013957 -0.253126 15 6 0 -1.363833 1.200229 -0.773431 16 8 0 -1.799555 2.331553 -0.920092 17 8 0 -2.314964 0.196710 -0.518288 18 6 0 1.873123 -0.599512 1.267908 19 1 0 2.469076 -0.918319 2.168612 20 1 0 2.385081 -1.043569 0.373748 21 6 0 1.898126 0.916959 1.175574 22 1 0 2.529887 1.230151 0.302687 23 1 0 2.388290 1.342524 2.096031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104480 0.000000 3 C 2.729480 3.826580 0.000000 4 H 3.818230 4.907404 1.102096 0.000000 5 C 1.396966 2.169672 2.407348 3.392716 0.000000 6 H 2.166285 2.493110 3.418566 4.314155 1.102232 7 C 2.396816 3.398420 1.404572 2.158520 1.395164 8 H 3.392673 4.303628 2.178933 2.485273 2.166775 9 C 2.116440 2.537075 2.926624 3.681988 2.608326 10 H 2.332994 2.397676 3.676949 4.482801 3.275280 11 C 2.867967 3.642627 2.147677 2.561589 3.008599 12 H 3.545506 4.336062 2.425336 2.574641 3.865667 13 C 2.820334 3.036308 3.671380 4.332562 2.735366 14 O 3.390784 3.239733 4.747433 5.467297 3.300543 15 C 3.739890 4.493625 2.680571 2.757984 3.337100 16 O 4.812895 5.639357 3.189627 2.835314 4.230587 17 O 3.686083 4.178203 3.531713 3.872956 3.164510 18 C 1.503208 2.230624 2.503678 3.506385 2.504177 19 H 2.127425 2.576378 3.286448 4.260152 3.026264 20 H 2.156527 2.537453 3.230457 4.117287 3.381233 21 C 2.543790 3.540035 1.483068 2.229480 2.890920 22 H 3.351140 4.248442 2.153002 2.516042 3.868398 23 H 3.236361 4.190229 2.111190 2.640173 3.409053 6 7 8 9 10 6 H 0.000000 7 C 2.182851 0.000000 8 H 2.521555 1.100492 0.000000 9 C 3.260454 2.969886 3.740492 0.000000 10 H 3.901880 3.845447 4.720224 1.091675 0.000000 11 C 3.846106 2.671182 3.324673 1.418554 2.241317 12 H 4.804723 3.385243 4.065324 2.252346 2.719567 13 C 2.905206 3.195264 3.604465 1.487957 2.264822 14 O 3.080213 4.053226 4.366615 2.498959 2.943936 15 C 3.895286 2.750670 2.891040 2.338798 3.359416 16 O 4.741465 3.340034 3.146986 3.548405 4.547851 17 O 3.340040 3.055555 3.084266 2.362492 3.358210 18 C 3.479746 2.886019 3.985162 2.749254 2.738901 19 H 3.853489 3.522178 4.571962 3.797797 3.695142 20 H 4.304731 3.793004 4.884685 2.733540 2.329413 21 C 3.984293 2.487086 3.466452 3.200875 3.532994 22 H 4.970063 3.405546 4.317685 3.489495 3.669876 23 H 4.421908 2.930702 3.778302 4.265673 4.587951 11 12 13 14 15 11 C 0.000000 12 H 1.090584 0.000000 13 C 2.324443 3.354051 0.000000 14 O 3.533587 4.542375 1.220960 0.000000 15 C 1.487547 2.246834 2.272118 3.398674 0.000000 16 O 2.503302 2.925508 3.399758 4.429264 1.221171 17 O 2.355066 3.347504 1.401990 2.226633 1.405987 18 C 3.020774 3.234975 3.919377 4.695631 4.228950 19 H 4.131989 4.320050 4.856129 5.493139 5.275894 20 H 3.116375 3.118765 4.101024 4.862454 4.517190 21 C 2.746451 2.693178 4.339557 5.345785 3.810412 22 H 2.829967 2.339093 4.795070 5.876296 4.039799 23 H 3.814324 3.737757 5.306462 6.254891 4.725726 16 17 18 19 20 16 O 0.000000 17 O 2.232633 0.000000 18 C 5.183344 4.622179 0.000000 19 H 6.190556 5.599086 1.126084 0.000000 20 H 5.529616 4.942110 1.121967 1.801188 0.000000 21 C 4.479480 4.597614 1.519485 2.163413 2.173412 22 H 4.631667 5.021412 2.170405 2.846278 2.279434 23 H 5.254829 5.501650 2.173174 2.263450 2.942738 21 22 23 21 C 0.000000 22 H 1.122115 0.000000 23 H 1.126325 1.802432 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 -1.289807 -1.409883 -0.187459 2 1 0 -1.199845 -2.496257 -0.009770 3 6 0 -1.226114 1.311419 -0.388746 4 1 0 -1.022356 2.394411 -0.373732 5 6 0 -0.736176 -0.845432 -1.339155 6 1 0 -0.223871 -1.490367 -2.071628 7 6 0 -0.689694 0.545532 -1.436837 8 1 0 -0.082748 1.022800 -2.221001 9 6 0 0.281735 -0.736272 1.059867 10 1 0 -0.114322 -1.403545 1.827747 11 6 0 0.215911 0.680697 1.072510 12 1 0 -0.247982 1.312734 1.830603 13 6 0 1.478080 -1.088683 0.248337 14 8 0 2.019565 -2.137846 -0.062779 15 6 0 1.367718 1.180599 0.274867 16 8 0 1.789865 2.285332 -0.029459 17 8 0 2.080858 0.081287 -0.234784 18 6 0 -2.412771 -0.699340 0.515190 19 1 0 -3.376076 -1.122805 0.114208 20 1 0 -2.387787 -0.945379 1.609562 21 6 0 -2.424116 0.808305 0.326209 22 1 0 -2.531430 1.311459 1.323436 23 1 0 -3.324483 1.105111 -0.281945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706988 0.8923868 0.6673966 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 471.5911270995 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004056 0.002467 -0.001720 Ang= 0.58 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) = -0.491809686009E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.006511793 0.006129698 -0.005203407 2 1 0.001423731 0.001938935 0.000195742 3 6 -0.011283329 -0.005038633 0.000734680 4 1 0.002548523 0.000165913 -0.000994862 5 6 -0.000249312 0.005046851 0.005826875 6 1 -0.000283869 0.002107880 -0.000567236 7 6 0.001295692 -0.002931587 0.000442353 8 1 0.000525398 0.000663093 0.001215749 9 6 0.006913135 0.005892612 0.003427752 10 1 -0.001386101 -0.000713111 -0.004283785 11 6 -0.000407022 0.002867611 0.004911349 12 1 0.001128515 -0.001629713 -0.001150679 13 6 0.000112788 -0.007552792 -0.000583910 14 8 -0.000797828 -0.001876200 0.000447936 15 6 0.001975534 0.001371151 -0.001903087 16 8 -0.000276843 0.000758420 -0.000789705 17 8 -0.004725006 0.001733148 -0.002000880 18 6 -0.004486280 -0.008443848 0.002250181 19 1 -0.000145086 -0.000267852 -0.000134340 20 1 -0.000486198 -0.000391902 -0.000483777 21 6 0.001716096 -0.000074551 -0.001085632 22 1 -0.000372233 0.000659004 -0.000373802 23 1 0.000747903 -0.000414126 0.000102484 ------------------------------------------------------------------- Cartesian Forces: Max 0.011283329 RMS 0.003203275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009615038 RMS 0.001551646 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 --- -0.19748 -0.00345 0.00412 0.00689 0.01014 Eigenvalues --- 0.01264 0.01483 0.01661 0.01832 0.02212 Eigenvalues --- 0.02356 0.02672 0.02863 0.03033 0.03462 Eigenvalues --- 0.03507 0.03568 0.03722 0.03803 0.03993 Eigenvalues --- 0.04124 0.04561 0.04921 0.05230 0.05476 Eigenvalues --- 0.06037 0.06336 0.06764 0.07359 0.07493 Eigenvalues --- 0.07700 0.08016 0.08931 0.09425 0.10258 Eigenvalues --- 0.11158 0.11472 0.14689 0.15900 0.18517 Eigenvalues --- 0.23429 0.26823 0.27282 0.30075 0.31359 Eigenvalues --- 0.31817 0.32188 0.32250 0.32343 0.32653 Eigenvalues --- 0.32898 0.34526 0.34992 0.36528 0.36698 Eigenvalues --- 0.37174 0.39424 0.41980 0.43339 0.54089 Eigenvalues --- 0.67923 1.18336 1.19177 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51576 -0.28984 -0.23563 0.21904 -0.17809 D42 D39 D30 D60 D41 1 0.17388 0.14968 -0.14430 -0.13590 -0.13402 RFO step: Lambda0=2.230829399D-04 Lambda=-5.37399801D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07302869 RMS(Int)= 0.00319374 Iteration 2 RMS(Cart)= 0.00395497 RMS(Int)= 0.00104070 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00104067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08716 -0.00202 0.00000 -0.00043 -0.00043 2.08674 R2 2.63988 0.00383 0.00000 0.00554 0.00574 2.64562 R3 3.99949 -0.00143 0.00000 -0.00017 -0.00015 3.99934 R4 2.84065 -0.00962 0.00000 -0.05161 -0.05145 2.78920 R5 2.08266 0.00023 0.00000 0.00232 0.00232 2.08498 R6 2.65426 -0.00526 0.00000 -0.01768 -0.01860 2.63566 R7 2.80259 0.00290 0.00000 0.02904 0.02858 2.83117 R8 2.08292 -0.00110 0.00000 -0.01003 -0.00954 2.07338 R9 2.63648 -0.00498 0.00000 -0.01005 -0.00915 2.62733 R10 5.49004 0.00214 0.00000 -0.09161 -0.09196 5.39809 R11 2.07963 0.00024 0.00000 0.00195 0.00195 2.08158 R12 5.19801 0.00066 0.00000 0.01186 0.01250 5.21051 R13 2.06297 0.00096 0.00000 0.01036 0.01036 2.07333 R14 2.68068 -0.00092 0.00000 -0.03876 -0.03934 2.64134 R15 2.81183 0.00297 0.00000 0.01341 0.01362 2.82545 R16 2.06090 0.00066 0.00000 0.00469 0.00469 2.06560 R17 2.81106 0.00147 0.00000 -0.00338 -0.00347 2.80759 R18 2.30728 0.00203 0.00000 -0.00036 -0.00036 2.30692 R19 2.64938 0.00432 0.00000 0.01766 0.01782 2.66720 R20 2.30768 0.00090 0.00000 -0.00002 -0.00002 2.30766 R21 2.65693 0.00336 0.00000 0.01312 0.01298 2.66991 R22 2.12799 -0.00011 0.00000 0.00102 0.00102 2.12901 R23 2.12021 0.00032 0.00000 0.00202 0.00202 2.12223 R24 2.87141 -0.00014 0.00000 0.00998 0.00963 2.88104 R25 2.12049 0.00027 0.00000 0.00326 0.00326 2.12375 R26 2.12845 0.00025 0.00000 -0.00254 -0.00254 2.12591 A1 2.09184 -0.00029 0.00000 -0.03858 -0.03883 2.05301 A2 1.72922 0.00072 0.00000 0.00602 0.00696 1.73618 A3 2.03821 -0.00271 0.00000 -0.02280 -0.02238 2.01584 A4 1.63384 0.00066 0.00000 0.03346 0.03203 1.66586 A5 2.08338 0.00308 0.00000 0.05045 0.05000 2.13339 A6 1.69994 -0.00148 0.00000 -0.01073 -0.01075 1.68919 A7 2.06620 0.00185 0.00000 0.04721 0.04880 2.11500 A8 2.06705 -0.00305 0.00000 -0.07309 -0.07354 1.99352 A9 2.07516 0.00118 0.00000 0.04276 0.04088 2.11604 A10 2.08937 0.00037 0.00000 0.02098 0.01963 2.10900 A11 2.06436 -0.00045 0.00000 -0.01474 -0.01529 2.04907 A12 2.11922 -0.00004 0.00000 -0.00584 -0.00402 2.11520 A13 1.22464 -0.00001 0.00000 0.00092 -0.00059 1.22406 A14 2.06994 -0.00124 0.00000 -0.01141 -0.01237 2.05757 A15 2.10118 0.00032 0.00000 0.00433 0.00474 2.10592 A16 1.26129 -0.00370 0.00000 0.04157 0.04118 1.30248 A17 2.09514 0.00078 0.00000 0.00810 0.00843 2.10357 A18 1.78394 0.00168 0.00000 -0.04418 -0.04577 1.73817 A19 1.50151 0.00129 0.00000 0.00534 0.00649 1.50800 A20 1.52139 0.00098 0.00000 0.06995 0.06747 1.58886 A21 1.86368 -0.00036 0.00000 0.01441 0.01347 1.87716 A22 1.77236 -0.00050 0.00000 -0.09591 -0.09591 1.67645 A23 2.19870 0.00038 0.00000 0.02875 0.02746 2.22616 A24 2.13006 -0.00197 0.00000 -0.05291 -0.05068 2.07937 A25 1.85329 0.00135 0.00000 0.02125 0.02053 1.87382 A26 2.22034 -0.00165 0.00000 -0.03515 -0.03521 2.18513 A27 1.87022 0.00018 0.00000 -0.00073 -0.00043 1.86979 A28 2.10289 0.00098 0.00000 0.03853 0.03860 2.14149 A29 1.56806 -0.00013 0.00000 0.06845 0.06736 1.63542 A30 1.50827 0.00095 0.00000 -0.01295 -0.01201 1.49627 A31 1.66300 -0.00034 0.00000 -0.05777 -0.05831 1.60469 A32 2.34489 0.00028 0.00000 0.01140 0.01136 2.35624 A33 1.91344 -0.00104 0.00000 -0.01933 -0.01889 1.89455 A34 2.02484 0.00076 0.00000 0.00788 0.00745 2.03228 A35 1.24183 -0.00041 0.00000 0.00444 0.00403 1.24586 A36 1.88846 0.00104 0.00000 -0.00575 -0.00487 1.88359 A37 1.54409 -0.00052 0.00000 0.00679 0.00590 1.54999 A38 2.35366 -0.00056 0.00000 -0.00535 -0.00548 2.34818 A39 1.90112 0.00062 0.00000 0.00279 0.00265 1.90377 A40 2.02824 -0.00006 0.00000 0.00264 0.00290 2.03114 A41 1.88546 -0.00110 0.00000 -0.00346 -0.00394 1.88152 A42 1.87010 0.00125 0.00000 0.00666 0.00592 1.87603 A43 1.91309 -0.00045 0.00000 0.01771 0.01993 1.93302 A44 2.00033 -0.00223 0.00000 -0.03628 -0.03880 1.96153 A45 1.85867 -0.00025 0.00000 -0.00277 -0.00328 1.85539 A46 1.89911 0.00082 0.00000 0.01408 0.01548 1.91459 A47 1.91672 0.00100 0.00000 0.00282 0.00300 1.91971 A48 1.97199 -0.00028 0.00000 0.01453 0.01110 1.98310 A49 1.93217 -0.00008 0.00000 -0.03452 -0.03489 1.89729 A50 1.87134 0.00025 0.00000 0.02483 0.02727 1.89861 A51 1.91250 0.00026 0.00000 0.00255 0.00481 1.91730 A52 1.91196 -0.00005 0.00000 -0.00328 -0.00407 1.90789 A53 1.86005 -0.00008 0.00000 -0.00459 -0.00483 1.85522 D1 0.01437 -0.00074 0.00000 -0.01438 -0.01390 0.00047 D2 -2.97617 0.00018 0.00000 -0.01677 -0.01590 -2.99207 D3 1.80543 0.00045 0.00000 0.00536 0.00467 1.81010 D4 -1.18511 0.00136 0.00000 0.00297 0.00268 -1.18243 D5 -2.72231 -0.00035 0.00000 0.02101 0.02179 -2.70052 D6 0.57033 0.00056 0.00000 0.01862 0.01980 0.59013 D7 -0.81418 0.00078 0.00000 -0.04818 -0.04693 -0.86111 D8 -3.02776 0.00010 0.00000 -0.10471 -0.10522 -3.13297 D9 1.31767 -0.00107 0.00000 -0.09432 -0.09399 1.22368 D10 -2.92621 0.00081 0.00000 -0.01710 -0.01574 -2.94194 D11 1.14341 0.00012 0.00000 -0.07362 -0.07403 1.06938 D12 -0.79435 -0.00104 0.00000 -0.06324 -0.06280 -0.85715 D13 1.25827 -0.00224 0.00000 -0.07320 -0.07128 1.18698 D14 -0.95530 -0.00292 0.00000 -0.12972 -0.12957 -1.08488 D15 -2.89306 -0.00409 0.00000 -0.11933 -0.11834 -3.01141 D16 -1.11462 -0.00011 0.00000 -0.04975 -0.04981 -1.16443 D17 0.89554 0.00004 0.00000 -0.04042 -0.04004 0.85551 D18 3.05966 -0.00063 0.00000 -0.04944 -0.04920 3.01046 D19 1.63424 0.00002 0.00000 -0.08836 -0.08902 1.54522 D20 -2.63878 0.00017 0.00000 -0.07903 -0.07924 -2.71802 D21 -0.47467 -0.00051 0.00000 -0.08804 -0.08841 -0.56307 D22 -2.93165 0.00059 0.00000 -0.04480 -0.04638 -2.97803 D23 -0.92148 0.00073 0.00000 -0.03546 -0.03660 -0.95809 D24 1.24264 0.00006 0.00000 -0.04448 -0.04577 1.19686 D25 2.94368 0.00041 0.00000 0.03619 0.03363 2.97730 D26 -0.00135 0.00114 0.00000 0.02945 0.02805 0.02670 D27 1.29419 0.00003 0.00000 0.06312 0.06232 1.35652 D28 -0.60964 -0.00035 0.00000 0.06297 0.06332 -0.54632 D29 2.72853 0.00039 0.00000 0.05624 0.05774 2.78627 D30 -2.25912 -0.00073 0.00000 0.08991 0.09202 -2.16710 D31 -2.89979 0.00068 0.00000 -0.07149 -0.07348 -2.97327 D32 -0.74727 0.00076 0.00000 -0.08363 -0.08542 -0.83269 D33 1.27511 0.00075 0.00000 -0.09316 -0.09464 1.18047 D34 0.65372 0.00028 0.00000 -0.12673 -0.12811 0.52561 D35 2.80624 0.00035 0.00000 -0.13887 -0.14006 2.66619 D36 -1.45456 0.00035 0.00000 -0.14840 -0.14928 -1.60384 D37 -1.32077 0.00128 0.00000 0.06232 0.06367 -1.25710 D38 1.66490 0.00030 0.00000 0.06410 0.06485 1.72975 D39 -0.02349 0.00167 0.00000 0.01035 0.01065 -0.01284 D40 2.92223 0.00089 0.00000 0.01664 0.01580 2.93803 D41 1.30808 -0.00182 0.00000 0.03437 0.03341 1.34149 D42 -3.01133 0.00256 0.00000 0.00551 0.00651 -3.00481 D43 -0.06560 0.00178 0.00000 0.01179 0.01166 -0.05395 D44 -1.67975 -0.00093 0.00000 0.02952 0.02927 -1.65049 D45 0.37403 -0.00082 0.00000 -0.07845 -0.07998 0.29405 D46 2.72107 -0.00059 0.00000 -0.07235 -0.07273 2.64834 D47 -1.54067 0.00025 0.00000 -0.06394 -0.06305 -1.60372 D48 0.82601 -0.00183 0.00000 -0.06878 -0.07016 0.75586 D49 -1.48208 -0.00101 0.00000 -0.06461 -0.06565 -1.54773 D50 2.75648 -0.00091 0.00000 -0.06903 -0.07014 2.68635 D51 -1.20593 0.00020 0.00000 -0.07123 -0.07080 -1.27673 D52 2.76917 0.00102 0.00000 -0.06706 -0.06630 2.70286 D53 0.72454 0.00113 0.00000 -0.07148 -0.07079 0.65376 D54 2.98465 -0.00095 0.00000 -0.07868 -0.07898 2.90567 D55 0.67656 -0.00012 0.00000 -0.07451 -0.07448 0.60209 D56 -1.36806 -0.00002 0.00000 -0.07894 -0.07896 -1.44702 D57 1.70717 -0.00003 0.00000 0.04332 0.04367 1.75084 D58 -1.88269 -0.00083 0.00000 0.06172 0.06253 -1.82016 D59 -0.01942 -0.00119 0.00000 -0.07128 -0.07086 -0.09028 D60 2.67390 -0.00199 0.00000 -0.05288 -0.05200 2.62190 D61 -2.69500 -0.00017 0.00000 -0.04950 -0.05007 -2.74508 D62 -0.00168 -0.00097 0.00000 -0.03111 -0.03122 -0.03290 D63 0.25085 0.00131 0.00000 0.05588 0.05625 0.30710 D64 -1.22977 0.00013 0.00000 0.00786 0.00690 -1.22288 D65 1.91858 0.00087 0.00000 0.01841 0.01689 1.93547 D66 1.89013 0.00169 0.00000 0.06558 0.06776 1.95789 D67 0.40951 0.00051 0.00000 0.01756 0.01841 0.42792 D68 -2.72532 0.00125 0.00000 0.02811 0.02840 -2.69692 D69 -1.69482 0.00145 0.00000 0.07065 0.07258 -1.62224 D70 3.10774 0.00027 0.00000 0.02264 0.02322 3.13097 D71 -0.02709 0.00101 0.00000 0.03319 0.03321 0.00612 D72 1.45312 -0.00033 0.00000 0.02826 0.02691 1.48003 D73 -3.13299 0.00089 0.00000 0.02548 0.02500 -3.10799 D74 0.02974 0.00067 0.00000 0.01993 0.01969 0.04943 D75 -2.10055 -0.00185 0.00000 0.02340 0.02280 -2.07775 D76 -0.40348 -0.00063 0.00000 0.02061 0.02090 -0.38259 D77 2.75925 -0.00085 0.00000 0.01507 0.01558 2.77483 D78 1.64684 -0.00103 0.00000 0.02884 0.02839 1.67523 D79 0.04597 -0.00066 0.00000 -0.02141 -0.02115 0.02482 D80 -3.09025 -0.00007 0.00000 -0.01305 -0.01330 -3.10355 D81 -1.25906 0.00073 0.00000 -0.00588 -0.00479 -1.26385 D82 -0.04669 0.00000 0.00000 0.00098 0.00132 -0.04537 D83 3.11160 -0.00017 0.00000 -0.00329 -0.00279 3.10881 D84 -0.11881 0.00117 0.00000 0.13559 0.13268 0.01387 D85 -2.28218 0.00128 0.00000 0.16817 0.16653 -2.11565 D86 1.96621 0.00126 0.00000 0.17414 0.17195 2.13816 D87 -2.21165 0.00044 0.00000 0.14068 0.13955 -2.07210 D88 1.90817 0.00055 0.00000 0.17326 0.17341 2.08157 D89 -0.12663 0.00053 0.00000 0.17923 0.17883 0.05219 D90 2.04337 -0.00028 0.00000 0.13442 0.13286 2.17623 D91 -0.11999 -0.00017 0.00000 0.16700 0.16671 0.04672 D92 -2.15479 -0.00019 0.00000 0.17297 0.17213 -1.98267 Item Value Threshold Converged? Maximum Force 0.009615 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.296002 0.001800 NO RMS Displacement 0.073469 0.001200 NO Predicted change in Energy=-4.068795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464674 -1.151731 1.404387 2 1 0 0.360215 -2.250995 1.395096 3 6 0 0.547789 1.520429 1.133337 4 1 0 0.558973 2.586415 0.848952 5 6 0 -0.562174 -0.406972 1.996776 6 1 0 -1.436741 -0.904009 2.434844 7 6 0 -0.519097 0.974569 1.846825 8 1 0 -1.387657 1.594384 2.120303 9 6 0 -0.106282 -0.730617 -0.589518 10 1 0 0.580284 -1.497606 -0.969136 11 6 0 -0.021255 0.652926 -0.769094 12 1 0 0.804710 1.175119 -1.258881 13 6 0 -1.551915 -1.069809 -0.414557 14 8 0 -2.181504 -2.100696 -0.238000 15 6 0 -1.409395 1.182255 -0.754492 16 8 0 -1.905487 2.289273 -0.894621 17 8 0 -2.306003 0.120122 -0.501271 18 6 0 1.846674 -0.643893 1.300950 19 1 0 2.388305 -0.942014 2.242778 20 1 0 2.390864 -1.140817 0.453523 21 6 0 1.897858 0.870904 1.136295 22 1 0 2.426136 1.133207 0.179668 23 1 0 2.511666 1.315044 1.967897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104255 0.000000 3 C 2.687158 3.785147 0.000000 4 H 3.780362 4.872198 1.103325 0.000000 5 C 1.400003 2.147846 2.385879 3.396298 0.000000 6 H 2.176830 2.474772 3.392666 4.322151 1.097186 7 C 2.384263 3.373649 1.394731 2.180833 1.390322 8 H 3.388925 4.285781 2.173826 2.527810 2.168434 9 C 2.116362 2.543199 2.909166 3.676202 2.646035 10 H 2.401376 2.491108 3.678313 4.470473 3.360257 11 C 2.866519 3.641702 2.166937 2.587106 3.010982 12 H 3.552866 4.356538 2.430629 2.548550 3.869198 13 C 2.716965 2.885530 3.676148 4.406844 2.689511 14 O 3.255799 3.024885 4.737315 5.537209 3.238079 15 C 3.690581 4.420346 2.740224 2.901236 3.288298 16 O 4.769026 5.566888 3.274492 3.033464 4.175452 17 O 3.595246 4.040684 3.574484 4.014199 3.091765 18 C 1.475982 2.191163 2.529721 3.506761 2.518503 19 H 2.108848 2.558348 3.268331 4.211772 3.008674 20 H 2.148131 2.498517 3.307764 4.171864 3.411831 21 C 2.493380 3.489639 1.498192 2.195030 2.902612 22 H 3.250879 4.147061 2.141871 2.458872 3.821522 23 H 3.254643 4.203983 2.143708 2.584846 3.523445 6 7 8 9 10 6 H 0.000000 7 C 2.171841 0.000000 8 H 2.518594 1.101525 0.000000 9 C 3.308618 3.002306 3.793504 0.000000 10 H 4.000979 3.905115 4.793519 1.097158 0.000000 11 C 3.833128 2.682226 3.331968 1.397736 2.242020 12 H 4.794840 3.382026 4.049832 2.215803 2.697736 13 C 2.856544 3.218702 3.681089 1.495164 2.244290 14 O 3.021726 4.070300 4.454817 2.511419 2.919889 15 C 3.811183 2.757284 2.904267 2.320431 3.344630 16 O 4.637037 3.341564 3.137002 3.528450 4.530459 17 O 3.228813 3.071916 3.144750 2.360152 3.341646 18 C 3.483417 2.917923 4.017726 2.719454 2.736030 19 H 3.830054 3.504720 4.550407 3.780153 3.727467 20 H 4.316511 3.857981 4.953453 2.737140 2.330119 21 C 3.994509 2.521364 3.505183 3.091905 3.432009 22 H 4.915068 3.388064 4.303924 3.237071 3.412931 23 H 4.553258 3.052229 3.912285 4.192702 4.501933 11 12 13 14 15 11 C 0.000000 12 H 1.093067 0.000000 13 C 2.331615 3.362479 0.000000 14 O 3.539939 4.548696 1.220771 0.000000 15 C 1.485710 2.270841 2.282030 3.411845 0.000000 16 O 2.498743 2.952827 3.411584 4.447377 1.221160 17 O 2.361288 3.370983 1.411419 2.239831 1.412853 18 C 3.075058 3.308661 3.830767 4.551578 4.261648 19 H 4.173870 4.387670 4.754271 5.327284 5.283812 20 H 3.245092 3.288126 4.037834 4.722935 4.614968 21 C 2.713120 2.650357 4.251170 5.230706 3.822295 22 H 2.668435 2.167996 4.585986 5.644725 3.947956 23 H 3.787507 3.653132 5.279801 6.209598 4.775327 16 17 18 19 20 16 O 0.000000 17 O 2.240614 0.000000 18 C 5.244302 4.590909 0.000000 19 H 6.222631 5.540259 1.126623 0.000000 20 H 5.660533 4.956022 1.123035 1.800267 0.000000 21 C 4.538923 4.573592 1.524580 2.179797 2.180884 22 H 4.610156 4.887040 2.179710 2.926499 2.290726 23 H 5.352977 5.543876 2.173584 2.277080 2.887763 21 22 23 21 C 0.000000 22 H 1.123839 0.000000 23 H 1.124981 1.799484 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 -1.273127 -1.330235 -0.245210 2 1 0 -1.169362 -2.422589 -0.121219 3 6 0 -1.228227 1.352942 -0.384344 4 1 0 -1.101129 2.445791 -0.301562 5 6 0 -0.701246 -0.748760 -1.383124 6 1 0 -0.170535 -1.362288 -2.121870 7 6 0 -0.673093 0.639824 -1.446682 8 1 0 -0.072656 1.152692 -2.214665 9 6 0 0.235313 -0.683083 1.090749 10 1 0 -0.153213 -1.339931 1.879009 11 6 0 0.242608 0.714525 1.073287 12 1 0 -0.220079 1.356481 1.827349 13 6 0 1.389878 -1.145683 0.260993 14 8 0 1.848755 -2.233459 -0.049588 15 6 0 1.422624 1.136068 0.275039 16 8 0 1.911046 2.213430 -0.028219 17 8 0 2.071766 -0.012172 -0.231233 18 6 0 -2.411131 -0.715319 0.465669 19 1 0 -3.356318 -1.099538 -0.012114 20 1 0 -2.439968 -1.051718 1.536749 21 6 0 -2.383533 0.807516 0.398189 22 1 0 -2.349177 1.235033 1.436969 23 1 0 -3.340498 1.176902 -0.063713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614360 0.9026314 0.6763009 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 472.1995801829 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.008501 0.001343 0.015689 Ang= -2.05 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) = -0.488897481783E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.011989354 -0.012141043 0.001976962 2 1 0.000164416 -0.001290804 -0.001448634 3 6 0.007809270 -0.001188065 -0.001959858 4 1 -0.002978560 -0.000476203 0.000457177 5 6 0.007412774 -0.001241066 0.002630739 6 1 -0.001840130 -0.001009873 0.000136991 7 6 0.001288633 0.006545614 0.000325968 8 1 0.000999112 0.000364425 0.001138869 9 6 -0.002154184 -0.020324522 0.004768679 10 1 0.000097921 0.003191150 0.000499984 11 6 0.002338465 0.011131138 -0.001516463 12 1 -0.002497227 0.001694355 -0.001281918 13 6 -0.001334843 0.003564185 -0.005334600 14 8 0.000481744 0.000956544 0.000120594 15 6 -0.002284996 0.001237486 0.000147854 16 8 -0.000801552 -0.001012348 -0.000443903 17 8 0.002365093 -0.000201144 -0.001885827 18 6 0.005903172 0.008351606 0.000818420 19 1 0.000601010 0.000974320 -0.000044030 20 1 -0.000718416 0.000032041 0.000016898 21 6 -0.002314817 0.000912873 -0.000389944 22 1 0.001111437 -0.000336816 0.000837947 23 1 -0.001658967 0.000266147 0.000428095 ------------------------------------------------------------------- Cartesian Forces: Max 0.020324522 RMS 0.004278411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012427664 RMS 0.001791643 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19710 -0.00150 0.00410 0.00732 0.01003 Eigenvalues --- 0.01352 0.01511 0.01664 0.01846 0.02212 Eigenvalues --- 0.02358 0.02668 0.02869 0.03083 0.03514 Eigenvalues --- 0.03520 0.03601 0.03791 0.03830 0.04034 Eigenvalues --- 0.04124 0.04556 0.04888 0.05239 0.05490 Eigenvalues --- 0.06040 0.06476 0.06806 0.07382 0.07516 Eigenvalues --- 0.07761 0.07996 0.09037 0.09487 0.10316 Eigenvalues --- 0.11189 0.11648 0.14797 0.15817 0.18671 Eigenvalues --- 0.23469 0.26981 0.27328 0.30178 0.31400 Eigenvalues --- 0.31849 0.32185 0.32249 0.32343 0.32695 Eigenvalues --- 0.32926 0.34741 0.35051 0.36544 0.36705 Eigenvalues --- 0.37186 0.39353 0.41956 0.43500 0.54092 Eigenvalues --- 0.68090 1.18338 1.19184 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51752 -0.28713 -0.23624 0.22135 -0.18042 D42 D39 D30 D60 R6 1 0.17351 0.15018 -0.14582 -0.13697 0.12945 RFO step: Lambda0=6.198168235D-07 Lambda=-4.24170500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.08485937 RMS(Int)= 0.00350240 Iteration 2 RMS(Cart)= 0.00417116 RMS(Int)= 0.00123496 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00123495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08674 0.00128 0.00000 -0.00691 -0.00691 2.07983 R2 2.64562 -0.00285 0.00000 -0.01289 -0.01253 2.63309 R3 3.99934 0.00007 0.00000 0.01618 0.01533 4.01468 R4 2.78920 0.00924 0.00000 0.04629 0.04621 2.83542 R5 2.08498 -0.00061 0.00000 -0.00177 -0.00177 2.08321 R6 2.63566 0.00063 0.00000 0.01150 0.01183 2.64749 R7 2.83117 -0.00314 0.00000 -0.03718 -0.03704 2.79413 R8 2.07338 0.00170 0.00000 0.00752 0.00866 2.08205 R9 2.62733 0.00615 0.00000 0.02151 0.02215 2.64948 R10 5.39809 0.00248 0.00000 -0.12565 -0.12623 5.27185 R11 2.08158 -0.00030 0.00000 -0.00083 -0.00083 2.08075 R12 5.21051 0.00321 0.00000 -0.04451 -0.04286 5.16765 R13 2.07333 -0.00234 0.00000 -0.00974 -0.00974 2.06359 R14 2.64134 0.01243 0.00000 0.05372 0.05307 2.69441 R15 2.82545 -0.00165 0.00000 -0.01750 -0.01832 2.80713 R16 2.06560 -0.00050 0.00000 -0.00431 -0.00431 2.06129 R17 2.80759 -0.00157 0.00000 0.00375 0.00251 2.81010 R18 2.30692 -0.00104 0.00000 0.00098 0.00098 2.30790 R19 2.66720 0.00006 0.00000 -0.00718 -0.00726 2.65993 R20 2.30766 -0.00054 0.00000 0.00020 0.00020 2.30786 R21 2.66991 -0.00134 0.00000 -0.01147 -0.01160 2.65831 R22 2.12901 -0.00001 0.00000 -0.00239 -0.00239 2.12662 R23 2.12223 -0.00038 0.00000 -0.00084 -0.00084 2.12138 R24 2.88104 0.00059 0.00000 -0.01236 -0.01238 2.86866 R25 2.12375 -0.00027 0.00000 0.00089 0.00089 2.12464 R26 2.12591 -0.00048 0.00000 0.00130 0.00130 2.12721 A1 2.05301 0.00247 0.00000 0.08738 0.08668 2.13969 A2 1.73618 -0.00069 0.00000 -0.02123 -0.01911 1.71707 A3 2.01584 0.00269 0.00000 -0.00785 -0.00724 2.00859 A4 1.66586 0.00002 0.00000 -0.01530 -0.01715 1.64871 A5 2.13339 -0.00524 0.00000 -0.07142 -0.07053 2.06286 A6 1.68919 0.00070 0.00000 0.01559 0.01391 1.70310 A7 2.11500 -0.00222 0.00000 -0.03119 -0.03106 2.08394 A8 1.99352 0.00316 0.00000 0.04175 0.04338 2.03690 A9 2.11604 -0.00119 0.00000 -0.00455 -0.00653 2.10951 A10 2.10900 -0.00104 0.00000 -0.00185 -0.00343 2.10557 A11 2.04907 0.00191 0.00000 0.01265 0.01075 2.05982 A12 2.11520 -0.00099 0.00000 -0.01733 -0.01503 2.10018 A13 1.22406 0.00063 0.00000 0.05460 0.05237 1.27642 A14 2.05757 0.00057 0.00000 0.01726 0.01742 2.07499 A15 2.10592 0.00037 0.00000 -0.00555 -0.00571 2.10021 A16 1.30248 0.00179 0.00000 0.06584 0.06785 1.37033 A17 2.10357 -0.00083 0.00000 -0.00975 -0.00969 2.09388 A18 1.73817 -0.00077 0.00000 -0.05076 -0.05322 1.68495 A19 1.50800 -0.00033 0.00000 -0.00595 -0.00500 1.50300 A20 1.58886 -0.00015 0.00000 0.02194 0.02485 1.61371 A21 1.87716 0.00017 0.00000 0.02774 0.02556 1.90272 A22 1.67645 0.00171 0.00000 -0.03279 -0.03387 1.64258 A23 2.22616 -0.00026 0.00000 -0.05682 -0.05712 2.16905 A24 2.07937 0.00229 0.00000 0.06638 0.06712 2.14649 A25 1.87382 -0.00262 0.00000 -0.01574 -0.01533 1.85849 A26 2.18513 0.00259 0.00000 0.04071 0.04113 2.22627 A27 1.86979 -0.00061 0.00000 -0.00388 -0.00430 1.86550 A28 2.14149 -0.00204 0.00000 -0.03352 -0.03295 2.10854 A29 1.63542 -0.00153 0.00000 0.01448 0.01227 1.64769 A30 1.49627 0.00060 0.00000 0.02636 0.02856 1.52483 A31 1.60469 0.00048 0.00000 -0.08517 -0.08660 1.51809 A32 2.35624 -0.00045 0.00000 -0.00242 -0.00234 2.35390 A33 1.89455 0.00088 0.00000 0.01485 0.01432 1.90887 A34 2.03228 -0.00042 0.00000 -0.01202 -0.01198 2.02031 A35 1.24586 -0.00107 0.00000 -0.02300 -0.02509 1.22077 A36 1.88359 0.00060 0.00000 -0.00838 -0.00571 1.87787 A37 1.54999 0.00123 0.00000 0.06493 0.06322 1.61321 A38 2.34818 0.00011 0.00000 0.00879 0.00890 2.35708 A39 1.90377 0.00001 0.00000 -0.00005 -0.00016 1.90360 A40 2.03114 -0.00012 0.00000 -0.00839 -0.00869 2.02245 A41 1.88152 0.00237 0.00000 0.00634 0.00635 1.88787 A42 1.87603 -0.00020 0.00000 -0.00170 -0.00039 1.87564 A43 1.93302 -0.00057 0.00000 -0.03428 -0.03327 1.89975 A44 1.96153 0.00186 0.00000 0.03947 0.03564 1.99716 A45 1.85539 0.00045 0.00000 0.01158 0.01087 1.86626 A46 1.91459 -0.00090 0.00000 -0.00974 -0.00840 1.90619 A47 1.91971 -0.00072 0.00000 -0.00668 -0.00558 1.91414 A48 1.98310 0.00128 0.00000 -0.00178 -0.00486 1.97824 A49 1.89729 0.00038 0.00000 0.01786 0.01919 1.91648 A50 1.89861 -0.00131 0.00000 -0.01405 -0.01341 1.88519 A51 1.91730 -0.00068 0.00000 -0.00185 -0.00217 1.91513 A52 1.90789 0.00003 0.00000 0.00630 0.00826 1.91615 A53 1.85522 0.00022 0.00000 -0.00698 -0.00731 1.84791 D1 0.00047 -0.00075 0.00000 -0.03937 -0.03900 -0.03854 D2 -2.99207 0.00018 0.00000 0.01087 0.01189 -2.98018 D3 1.81010 -0.00097 0.00000 -0.05268 -0.05249 1.75762 D4 -1.18243 -0.00005 0.00000 -0.00245 -0.00160 -1.18403 D5 -2.70052 -0.00130 0.00000 -0.06023 -0.06107 -2.76159 D6 0.59013 -0.00038 0.00000 -0.00999 -0.01018 0.57995 D7 -0.86111 -0.00052 0.00000 -0.08232 -0.08176 -0.94287 D8 -3.13297 -0.00022 0.00000 -0.03796 -0.03809 3.11212 D9 1.22368 0.00191 0.00000 -0.01511 -0.01409 1.20959 D10 -2.94194 -0.00293 0.00000 -0.16462 -0.16331 -3.10525 D11 1.06938 -0.00264 0.00000 -0.12026 -0.11964 0.94974 D12 -0.85715 -0.00050 0.00000 -0.09740 -0.09564 -0.95279 D13 1.18698 0.00230 0.00000 -0.09126 -0.09015 1.09683 D14 -1.08488 0.00260 0.00000 -0.04690 -0.04649 -1.13137 D15 -3.01141 0.00473 0.00000 -0.02404 -0.02248 -3.03389 D16 -1.16443 -0.00057 0.00000 -0.13633 -0.13649 -1.30093 D17 0.85551 -0.00044 0.00000 -0.14172 -0.14119 0.71432 D18 3.01046 -0.00045 0.00000 -0.14725 -0.14807 2.86239 D19 1.54522 -0.00002 0.00000 -0.09313 -0.09226 1.45296 D20 -2.71802 0.00010 0.00000 -0.09851 -0.09696 -2.81498 D21 -0.56307 0.00009 0.00000 -0.10405 -0.10384 -0.66691 D22 -2.97803 -0.00080 0.00000 -0.11849 -0.12028 -3.09831 D23 -0.95809 -0.00067 0.00000 -0.12388 -0.12497 -1.08306 D24 1.19686 -0.00068 0.00000 -0.12941 -0.13186 1.06501 D25 2.97730 -0.00067 0.00000 -0.03657 -0.03508 2.94222 D26 0.02670 -0.00121 0.00000 -0.04711 -0.04639 -0.01969 D27 1.35652 -0.00056 0.00000 -0.00746 -0.00574 1.35078 D28 -0.54632 -0.00080 0.00000 -0.00893 -0.00776 -0.55408 D29 2.78627 -0.00133 0.00000 -0.01947 -0.01907 2.76720 D30 -2.16710 -0.00069 0.00000 0.02018 0.02158 -2.14552 D31 -2.97327 -0.00066 0.00000 -0.09362 -0.09153 -3.06480 D32 -0.83269 -0.00038 0.00000 -0.08406 -0.08346 -0.91615 D33 1.18047 -0.00061 0.00000 -0.09027 -0.08920 1.09127 D34 0.52561 0.00049 0.00000 -0.10524 -0.10326 0.42235 D35 2.66619 0.00077 0.00000 -0.09568 -0.09520 2.57099 D36 -1.60384 0.00054 0.00000 -0.10189 -0.10093 -1.70477 D37 -1.25710 0.00007 0.00000 0.07074 0.07013 -1.18698 D38 1.72975 -0.00064 0.00000 0.02121 0.02030 1.75005 D39 -0.01284 -0.00109 0.00000 0.04425 0.04336 0.03052 D40 2.93803 -0.00041 0.00000 0.05525 0.05507 2.99309 D41 1.34149 0.00059 0.00000 0.09419 0.09341 1.43490 D42 -3.00481 -0.00016 0.00000 0.09326 0.09305 -2.91177 D43 -0.05395 0.00052 0.00000 0.10426 0.10475 0.05080 D44 -1.65049 0.00152 0.00000 0.14320 0.14309 -1.50739 D45 0.29405 0.00063 0.00000 -0.10394 -0.10501 0.18903 D46 2.64834 0.00025 0.00000 -0.10652 -0.10640 2.54194 D47 -1.60372 -0.00020 0.00000 -0.11289 -0.11334 -1.71706 D48 0.75586 -0.00054 0.00000 -0.07347 -0.07394 0.68191 D49 -1.54773 -0.00042 0.00000 -0.08114 -0.08162 -1.62935 D50 2.68635 -0.00082 0.00000 -0.09398 -0.09457 2.59178 D51 -1.27673 -0.00139 0.00000 -0.10614 -0.10474 -1.38147 D52 2.70286 -0.00128 0.00000 -0.11380 -0.11241 2.59045 D53 0.65376 -0.00167 0.00000 -0.12665 -0.12536 0.52839 D54 2.90567 -0.00048 0.00000 -0.09398 -0.09397 2.81170 D55 0.60209 -0.00036 0.00000 -0.10165 -0.10165 0.50044 D56 -1.44702 -0.00076 0.00000 -0.11449 -0.11460 -1.56162 D57 1.75084 0.00087 0.00000 0.06798 0.06880 1.81964 D58 -1.82016 0.00005 0.00000 0.06489 0.06730 -1.75286 D59 -0.09028 0.00107 0.00000 0.04406 0.04508 -0.04521 D60 2.62190 0.00024 0.00000 0.04097 0.04358 2.66548 D61 -2.74508 0.00183 0.00000 0.03592 0.03443 -2.71065 D62 -0.03290 0.00100 0.00000 0.03283 0.03294 0.00004 D63 0.30710 -0.00073 0.00000 0.07512 0.07518 0.38228 D64 -1.22288 -0.00004 0.00000 0.02345 0.02269 -1.20018 D65 1.93547 -0.00067 0.00000 -0.00883 -0.01132 1.92415 D66 1.95789 0.00041 0.00000 0.09187 0.09328 2.05117 D67 0.42792 0.00110 0.00000 0.04020 0.04079 0.46871 D68 -2.69692 0.00047 0.00000 0.00792 0.00678 -2.69014 D69 -1.62224 -0.00095 0.00000 0.06124 0.06333 -1.55891 D70 3.13097 -0.00026 0.00000 0.00957 0.01085 -3.14137 D71 0.00612 -0.00089 0.00000 -0.02271 -0.02316 -0.01704 D72 1.48003 0.00015 0.00000 0.03152 0.02920 1.50923 D73 -3.10799 -0.00004 0.00000 -0.00413 -0.00528 -3.11326 D74 0.04943 -0.00080 0.00000 -0.03258 -0.03248 0.01695 D75 -2.07775 0.00074 0.00000 0.05073 0.04959 -2.02816 D76 -0.38259 0.00055 0.00000 0.01509 0.01512 -0.36747 D77 2.77483 -0.00021 0.00000 -0.01336 -0.01209 2.76274 D78 1.67523 -0.00100 0.00000 -0.01042 -0.01359 1.66164 D79 0.02482 0.00040 0.00000 0.00229 0.00300 0.02781 D80 -3.10355 -0.00010 0.00000 -0.02325 -0.02381 -3.12736 D81 -1.26385 0.00083 0.00000 0.01801 0.02132 -1.24253 D82 -0.04537 0.00014 0.00000 0.01786 0.01768 -0.02769 D83 3.10881 -0.00047 0.00000 -0.00494 -0.00385 3.10497 D84 0.01387 0.00018 0.00000 0.15047 0.15085 0.16472 D85 -2.11565 -0.00071 0.00000 0.12993 0.13098 -1.98466 D86 2.13816 -0.00061 0.00000 0.13577 0.13630 2.27446 D87 -2.07210 -0.00017 0.00000 0.13375 0.13382 -1.93828 D88 2.08157 -0.00105 0.00000 0.11322 0.11395 2.19552 D89 0.05219 -0.00095 0.00000 0.11906 0.11926 0.17146 D90 2.17623 0.00023 0.00000 0.12930 0.12877 2.30500 D91 0.04672 -0.00065 0.00000 0.10877 0.10890 0.15562 D92 -1.98267 -0.00055 0.00000 0.11461 0.11422 -1.86844 Item Value Threshold Converged? Maximum Force 0.012428 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.322405 0.001800 NO RMS Displacement 0.085056 0.001200 NO Predicted change in Energy=-3.480509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421153 -1.186548 1.403851 2 1 0 0.332660 -2.281316 1.333385 3 6 0 0.629753 1.523347 1.110696 4 1 0 0.635062 2.590946 0.835985 5 6 0 -0.574208 -0.387446 1.962583 6 1 0 -1.514093 -0.833055 2.325829 7 6 0 -0.455621 1.003041 1.827649 8 1 0 -1.287314 1.657988 2.130511 9 6 0 -0.086793 -0.705075 -0.602033 10 1 0 0.678429 -1.371563 -1.005398 11 6 0 -0.079200 0.712407 -0.755804 12 1 0 0.680531 1.324150 -1.244062 13 6 0 -1.509380 -1.104995 -0.450624 14 8 0 -2.094022 -2.165362 -0.291371 15 6 0 -1.495757 1.160888 -0.696487 16 8 0 -2.066784 2.236029 -0.793882 17 8 0 -2.323627 0.042494 -0.489894 18 6 0 1.825782 -0.659341 1.384342 19 1 0 2.282461 -0.877574 2.389456 20 1 0 2.418536 -1.234606 0.624133 21 6 0 1.934348 0.827563 1.098439 22 1 0 2.442144 0.987557 0.108175 23 1 0 2.596577 1.315961 1.866585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100597 0.000000 3 C 2.733677 3.822737 0.000000 4 H 3.825924 4.906913 1.102389 0.000000 5 C 1.393373 2.192041 2.413787 3.406226 0.000000 6 H 2.172597 2.548118 3.409583 4.308397 1.101771 7 C 2.396380 3.413603 1.400992 2.166663 1.402043 8 H 3.396804 4.333341 2.175614 2.498346 2.172676 9 C 2.124476 2.531071 2.900473 3.667795 2.629775 10 H 2.430001 2.533203 3.586186 4.369674 3.368456 11 C 2.918989 3.673788 2.155008 2.563761 2.973943 12 H 3.658187 4.445631 2.363714 2.435865 3.845322 13 C 2.678187 2.821264 3.731192 4.462508 2.685701 14 O 3.187155 2.922681 4.794926 5.598329 3.248249 15 C 3.687332 4.394571 2.813375 2.988967 3.212046 16 O 4.768008 5.539766 3.377373 3.175280 4.087604 17 O 3.553960 3.972443 3.671140 4.123882 3.043018 18 C 1.500437 2.205179 2.503896 3.504693 2.483595 19 H 2.128697 2.624405 3.182938 4.142201 2.929677 20 H 2.144717 2.439164 3.323070 4.226169 3.386095 21 C 2.537653 3.505101 1.478591 2.206024 2.918192 22 H 3.238814 4.078798 2.139364 2.523115 3.798400 23 H 3.348007 4.283694 2.117256 2.556416 3.600652 6 7 8 9 10 6 H 0.000000 7 C 2.177107 0.000000 8 H 2.508959 1.101088 0.000000 9 C 3.259746 2.992833 3.806850 0.000000 10 H 4.024205 3.866648 4.782912 1.092005 0.000000 11 C 3.734144 2.626859 3.268711 1.425818 2.231419 12 H 4.713177 3.290800 3.920663 2.262463 2.706258 13 C 2.789743 3.277919 3.787565 1.485468 2.272739 14 O 2.993509 4.148901 4.597205 2.501583 2.970932 15 C 3.620848 2.734604 2.877928 2.340067 3.351987 16 O 4.411048 3.314896 3.081198 3.550670 4.538243 17 O 3.057815 3.127796 3.248121 2.361114 3.358220 18 C 3.474384 2.857417 3.951980 2.757848 2.744911 19 H 3.797349 3.368892 4.386276 3.819965 3.787081 20 H 4.303787 3.836182 4.936557 2.839112 2.387907 21 C 4.019438 2.504893 3.483372 3.053783 3.292357 22 H 4.887170 3.369551 4.295133 3.124887 3.148997 23 H 4.661201 3.068444 3.907844 4.168829 4.376113 11 12 13 14 15 11 C 0.000000 12 H 1.090787 0.000000 13 C 2.332702 3.365412 0.000000 14 O 3.543551 4.558777 1.221288 0.000000 15 C 1.487040 2.250049 2.279223 3.403817 0.000000 16 O 2.504668 2.929492 3.404551 4.430067 1.221264 17 O 2.357317 3.352070 1.407577 2.228622 1.406717 18 C 3.176614 3.486308 3.832625 4.521170 4.321539 19 H 4.242422 4.540510 4.742977 5.291393 5.287088 20 H 3.454529 3.613591 4.074361 4.697619 4.775365 21 C 2.739681 2.702955 4.241890 5.207392 3.885676 22 H 2.679429 2.246134 4.506170 5.538712 4.023007 23 H 3.794863 3.653413 5.299941 6.227207 4.831209 16 17 18 19 20 16 O 0.000000 17 O 2.229343 0.000000 18 C 5.317885 4.606835 0.000000 19 H 6.224476 5.509377 1.125360 0.000000 20 H 5.845867 5.035886 1.122588 1.806199 0.000000 21 C 4.644751 4.611885 1.518029 2.166888 2.170702 22 H 4.764747 4.895243 2.172735 2.951010 2.281398 23 H 5.447160 5.602064 2.174512 2.276766 2.842671 21 22 23 21 C 0.000000 22 H 1.124312 0.000000 23 H 1.125668 1.795468 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 -1.226283 -1.347319 -0.327222 2 1 0 -1.098528 -2.431958 -0.191025 3 6 0 -1.297400 1.384809 -0.268851 4 1 0 -1.178677 2.474112 -0.148080 5 6 0 -0.660917 -0.653141 -1.394913 6 1 0 -0.026754 -1.173642 -2.130314 7 6 0 -0.715198 0.747670 -1.372424 8 1 0 -0.159802 1.331775 -2.122591 9 6 0 0.217999 -0.685859 1.083423 10 1 0 -0.229115 -1.274036 1.887545 11 6 0 0.268631 0.738916 1.063227 12 1 0 -0.149327 1.429524 1.796839 13 6 0 1.375056 -1.160139 0.281618 14 8 0 1.814512 -2.255451 -0.032571 15 6 0 1.454740 1.117473 0.250128 16 8 0 1.981215 2.171303 -0.071978 17 8 0 2.081043 -0.050835 -0.220674 18 6 0 -2.436282 -0.760783 0.338504 19 1 0 -3.334786 -1.060626 -0.269130 20 1 0 -2.555681 -1.229293 1.351642 21 6 0 -2.407074 0.750838 0.474746 22 1 0 -2.347600 1.032885 1.561480 23 1 0 -3.373519 1.186338 0.095994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720006 0.8963915 0.6687101 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 471.8950518786 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013212 0.000949 0.001660 Ang= -1.53 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) = -0.485388271591E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.011970483 0.007166638 -0.003270284 2 1 -0.003176647 -0.000244672 0.001320575 3 6 -0.015415181 -0.001439872 0.001554212 4 1 0.000345573 0.000429120 0.000480170 5 6 -0.002085888 0.008786118 0.003178876 6 1 0.000902420 0.000687683 0.001467223 7 6 0.002756233 -0.004992022 0.002469198 8 1 0.000401222 -0.000032160 0.000163113 9 6 0.002373382 0.014915841 -0.001813928 10 1 -0.001348050 -0.001610068 0.000711612 11 6 0.001757428 -0.008874005 0.005955963 12 1 0.000035264 -0.002145139 -0.003693648 13 6 -0.001875738 -0.002965603 -0.003086893 14 8 -0.000061598 -0.001568530 -0.000643887 15 6 0.000311625 0.000532172 -0.002275810 16 8 0.000691569 0.000748583 0.000086361 17 8 -0.001716507 -0.000405002 -0.001022174 18 6 -0.002168841 -0.006881208 -0.001709890 19 1 -0.000242408 -0.000322916 0.000008645 20 1 0.000964143 0.000231477 0.000198981 21 6 0.005284127 -0.001282472 -0.001063577 22 1 0.000218834 0.000110202 -0.000090549 23 1 0.000078556 -0.000844165 0.001075710 ------------------------------------------------------------------- Cartesian Forces: Max 0.015415181 RMS 0.003974473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009542371 RMS 0.001745197 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 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 --- -0.19773 -0.00148 0.00432 0.00731 0.01054 Eigenvalues --- 0.01354 0.01577 0.01677 0.01867 0.02230 Eigenvalues --- 0.02360 0.02682 0.02869 0.03091 0.03531 Eigenvalues --- 0.03549 0.03598 0.03786 0.03967 0.04043 Eigenvalues --- 0.04128 0.04646 0.04902 0.05221 0.05573 Eigenvalues --- 0.06100 0.06479 0.06797 0.07389 0.07516 Eigenvalues --- 0.07769 0.07998 0.09151 0.09503 0.10338 Eigenvalues --- 0.11226 0.11694 0.14868 0.15801 0.18838 Eigenvalues --- 0.23502 0.27065 0.27411 0.30179 0.31451 Eigenvalues --- 0.31895 0.32196 0.32249 0.32343 0.32801 Eigenvalues --- 0.32950 0.34878 0.35101 0.36548 0.36742 Eigenvalues --- 0.37177 0.39340 0.42050 0.43609 0.54106 Eigenvalues --- 0.68237 1.18342 1.19189 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 0.51447 0.28519 0.24113 -0.22331 0.18415 D42 D39 D30 D60 R6 1 -0.17560 -0.15170 0.14130 0.13607 -0.13204 RFO step: Lambda0=4.427380768D-06 Lambda=-3.33875393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06061645 RMS(Int)= 0.00257278 Iteration 2 RMS(Cart)= 0.00313248 RMS(Int)= 0.00068914 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00068912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07983 0.00041 0.00000 0.00698 0.00698 2.08680 R2 2.63309 0.00504 0.00000 0.01393 0.01416 2.64725 R3 4.01468 0.00057 0.00000 0.00935 0.00952 4.02420 R4 2.83542 -0.00521 0.00000 -0.03441 -0.03478 2.80064 R5 2.08321 0.00030 0.00000 0.00224 0.00224 2.08545 R6 2.64749 -0.00774 0.00000 -0.02932 -0.02921 2.61828 R7 2.79413 0.00725 0.00000 0.04655 0.04635 2.84048 R8 2.08205 -0.00089 0.00000 -0.00550 -0.00518 2.07687 R9 2.64948 -0.00851 0.00000 -0.01497 -0.01390 2.63558 R10 5.27185 0.00298 0.00000 -0.04426 -0.04426 5.22759 R11 2.08075 -0.00028 0.00000 -0.00085 -0.00085 2.07990 R12 5.16765 0.00179 0.00000 0.03018 0.02998 5.19764 R13 2.06359 -0.00022 0.00000 -0.00045 -0.00045 2.06314 R14 2.69441 -0.00954 0.00000 -0.05360 -0.05411 2.64030 R15 2.80713 0.00220 0.00000 0.01488 0.01493 2.82205 R16 2.06129 0.00047 0.00000 0.00843 0.00843 2.06972 R17 2.81010 0.00254 0.00000 0.00762 0.00752 2.81762 R18 2.30790 0.00131 0.00000 -0.00001 -0.00001 2.30789 R19 2.65993 -0.00080 0.00000 -0.00422 -0.00392 2.65602 R20 2.30786 0.00033 0.00000 -0.00196 -0.00196 2.30589 R21 2.65831 0.00095 0.00000 0.00793 0.00780 2.66611 R22 2.12662 -0.00003 0.00000 0.00327 0.00327 2.12989 R23 2.12138 0.00026 0.00000 -0.00329 -0.00329 2.11810 R24 2.86866 -0.00027 0.00000 0.01354 0.01302 2.88168 R25 2.12464 0.00019 0.00000 -0.00216 -0.00216 2.12248 R26 2.12721 0.00041 0.00000 -0.00146 -0.00146 2.12574 A1 2.13969 -0.00250 0.00000 -0.07987 -0.07939 2.06030 A2 1.71707 -0.00018 0.00000 -0.01036 -0.01175 1.70532 A3 2.00859 -0.00048 0.00000 0.04595 0.04674 2.05533 A4 1.64871 0.00004 0.00000 0.00500 0.00474 1.65346 A5 2.06286 0.00295 0.00000 0.02504 0.02338 2.08623 A6 1.70310 0.00027 0.00000 0.02828 0.02827 1.73137 A7 2.08394 -0.00103 0.00000 -0.01153 -0.01045 2.07349 A8 2.03690 -0.00086 0.00000 -0.01047 -0.00985 2.02704 A9 2.10951 0.00179 0.00000 0.02504 0.02350 2.13301 A10 2.10557 -0.00035 0.00000 -0.00038 -0.00126 2.10431 A11 2.05982 0.00011 0.00000 -0.00183 -0.00251 2.05731 A12 2.10018 0.00013 0.00000 -0.00380 -0.00273 2.09745 A13 1.27642 0.00065 0.00000 0.04752 0.04750 1.32392 A14 2.07499 -0.00053 0.00000 -0.01951 -0.02070 2.05429 A15 2.10021 -0.00090 0.00000 0.00486 0.00524 2.10545 A16 1.37033 -0.00301 0.00000 -0.00570 -0.00699 1.36334 A17 2.09388 0.00127 0.00000 0.01436 0.01508 2.10896 A18 1.68495 0.00072 0.00000 -0.03877 -0.03901 1.64595 A19 1.50300 0.00125 0.00000 0.04082 0.04134 1.54433 A20 1.61371 -0.00056 0.00000 -0.03414 -0.03468 1.57903 A21 1.90272 0.00000 0.00000 0.00926 0.00949 1.91221 A22 1.64258 0.00042 0.00000 -0.00013 -0.00029 1.64229 A23 2.16905 0.00074 0.00000 0.03923 0.03945 2.20849 A24 2.14649 -0.00249 0.00000 -0.03377 -0.03369 2.11280 A25 1.85849 0.00168 0.00000 0.00545 0.00496 1.86345 A26 2.22627 -0.00174 0.00000 -0.01734 -0.01764 2.20863 A27 1.86550 0.00046 0.00000 0.00942 0.00939 1.87489 A28 2.10854 0.00078 0.00000 -0.00966 -0.01015 2.09839 A29 1.64769 -0.00058 0.00000 -0.00608 -0.00656 1.64113 A30 1.52483 0.00083 0.00000 0.04106 0.04175 1.56658 A31 1.51809 0.00000 0.00000 -0.04195 -0.04206 1.47604 A32 2.35390 -0.00050 0.00000 -0.00760 -0.00747 2.34643 A33 1.90887 -0.00034 0.00000 -0.00306 -0.00332 1.90554 A34 2.02031 0.00084 0.00000 0.01072 0.01085 2.03115 A35 1.22077 0.00104 0.00000 0.02157 0.02149 1.24226 A36 1.87787 -0.00010 0.00000 -0.03071 -0.03051 1.84736 A37 1.61321 -0.00034 0.00000 0.02826 0.02810 1.64131 A38 2.35708 0.00038 0.00000 0.00492 0.00488 2.36196 A39 1.90360 -0.00019 0.00000 -0.00506 -0.00553 1.89808 A40 2.02245 -0.00020 0.00000 -0.00001 0.00040 2.02285 A41 1.88787 -0.00161 0.00000 -0.00652 -0.00655 1.88132 A42 1.87564 0.00087 0.00000 -0.00676 -0.00738 1.86826 A43 1.89975 0.00159 0.00000 0.04608 0.04802 1.94777 A44 1.99716 -0.00355 0.00000 -0.04743 -0.05026 1.94690 A45 1.86626 -0.00070 0.00000 -0.00428 -0.00476 1.86150 A46 1.90619 0.00070 0.00000 0.00500 0.00500 1.91119 A47 1.91414 0.00122 0.00000 0.00950 0.01096 1.92510 A48 1.97824 -0.00085 0.00000 0.00105 -0.00219 1.97605 A49 1.91648 0.00069 0.00000 -0.01185 -0.01168 1.90480 A50 1.88519 0.00036 0.00000 0.00821 0.01009 1.89528 A51 1.91513 0.00011 0.00000 0.00569 0.00743 1.92256 A52 1.91615 -0.00043 0.00000 -0.01035 -0.01030 1.90585 A53 1.84791 0.00019 0.00000 0.00767 0.00729 1.85520 D1 -0.03854 0.00032 0.00000 -0.03410 -0.03380 -0.07233 D2 -2.98018 0.00097 0.00000 -0.00001 0.00003 -2.98015 D3 1.75762 -0.00044 0.00000 -0.06136 -0.06124 1.69638 D4 -1.18403 0.00021 0.00000 -0.02727 -0.02741 -1.21144 D5 -2.76159 0.00044 0.00000 -0.02143 -0.02098 -2.78257 D6 0.57995 0.00109 0.00000 0.01266 0.01286 0.59280 D7 -0.94287 -0.00039 0.00000 -0.07021 -0.07010 -1.01297 D8 3.11212 -0.00095 0.00000 -0.10053 -0.10040 3.01172 D9 1.20959 -0.00292 0.00000 -0.10815 -0.10751 1.10209 D10 -3.10525 0.00220 0.00000 0.01283 0.01247 -3.09278 D11 0.94974 0.00164 0.00000 -0.01749 -0.01782 0.93192 D12 -0.95279 -0.00033 0.00000 -0.02510 -0.02494 -0.97772 D13 1.09683 -0.00087 0.00000 -0.01838 -0.01761 1.07922 D14 -1.13137 -0.00143 0.00000 -0.04870 -0.04790 -1.17927 D15 -3.03389 -0.00340 0.00000 -0.05632 -0.05501 -3.08891 D16 -1.30093 0.00025 0.00000 -0.09298 -0.09261 -1.39353 D17 0.71432 0.00070 0.00000 -0.07803 -0.07722 0.63710 D18 2.86239 0.00102 0.00000 -0.06378 -0.06308 2.79930 D19 1.45296 -0.00042 0.00000 -0.13425 -0.13505 1.31791 D20 -2.81498 0.00003 0.00000 -0.11930 -0.11966 -2.93464 D21 -0.66691 0.00035 0.00000 -0.10505 -0.10553 -0.77244 D22 -3.09831 0.00044 0.00000 -0.10695 -0.10716 3.07772 D23 -1.08306 0.00089 0.00000 -0.09200 -0.09177 -1.17483 D24 1.06501 0.00120 0.00000 -0.07774 -0.07764 0.98737 D25 2.94222 0.00006 0.00000 0.00499 0.00438 2.94660 D26 -0.01969 0.00089 0.00000 0.00537 0.00527 -0.01442 D27 1.35078 0.00077 0.00000 0.04928 0.04888 1.39966 D28 -0.55408 -0.00047 0.00000 0.01266 0.01283 -0.54125 D29 2.76720 0.00037 0.00000 0.01304 0.01371 2.78091 D30 -2.14552 0.00024 0.00000 0.05695 0.05733 -2.08819 D31 -3.06480 -0.00002 0.00000 -0.10149 -0.10224 3.11615 D32 -0.91615 0.00003 0.00000 -0.10223 -0.10284 -1.01900 D33 1.09127 0.00082 0.00000 -0.09487 -0.09489 0.99638 D34 0.42235 0.00054 0.00000 -0.10850 -0.11013 0.31221 D35 2.57099 0.00060 0.00000 -0.10924 -0.11073 2.46026 D36 -1.70477 0.00138 0.00000 -0.10188 -0.10278 -1.80755 D37 -1.18698 0.00098 0.00000 0.04981 0.05005 -1.13693 D38 1.75005 0.00031 0.00000 0.01517 0.01547 1.76552 D39 0.03052 0.00119 0.00000 0.05142 0.05206 0.08258 D40 2.99309 0.00013 0.00000 0.05006 0.05013 3.04322 D41 1.43490 -0.00187 0.00000 0.02350 0.02349 1.45839 D42 -2.91177 0.00189 0.00000 0.08500 0.08558 -2.82619 D43 0.05080 0.00084 0.00000 0.08364 0.08365 0.13445 D44 -1.50739 -0.00117 0.00000 0.05707 0.05701 -1.45039 D45 0.18903 0.00020 0.00000 -0.03749 -0.03809 0.15094 D46 2.54194 -0.00025 0.00000 -0.04260 -0.04254 2.49940 D47 -1.71706 0.00052 0.00000 -0.03194 -0.03289 -1.74995 D48 0.68191 0.00138 0.00000 -0.01999 -0.02099 0.66092 D49 -1.62935 0.00086 0.00000 -0.03360 -0.03414 -1.66349 D50 2.59178 0.00123 0.00000 -0.03771 -0.03812 2.55365 D51 -1.38147 0.00211 0.00000 -0.00651 -0.00703 -1.38850 D52 2.59045 0.00159 0.00000 -0.02013 -0.02018 2.57027 D53 0.52839 0.00195 0.00000 -0.02423 -0.02416 0.50423 D54 2.81170 0.00072 0.00000 -0.02526 -0.02555 2.78615 D55 0.50044 0.00020 0.00000 -0.03888 -0.03870 0.46174 D56 -1.56162 0.00056 0.00000 -0.04298 -0.04269 -1.60431 D57 1.81964 0.00003 0.00000 0.08600 0.08578 1.90542 D58 -1.75286 -0.00089 0.00000 0.04176 0.04192 -1.71095 D59 -0.04521 0.00036 0.00000 0.10184 0.10212 0.05691 D60 2.66548 -0.00056 0.00000 0.05759 0.05825 2.72373 D61 -2.71065 0.00118 0.00000 0.09143 0.09100 -2.61964 D62 0.00004 0.00027 0.00000 0.04719 0.04714 0.04718 D63 0.38228 0.00069 0.00000 0.02220 0.02250 0.40477 D64 -1.20018 0.00013 0.00000 -0.02913 -0.02905 -1.22924 D65 1.92415 0.00047 0.00000 -0.02468 -0.02458 1.89958 D66 2.05117 -0.00005 0.00000 -0.02344 -0.02282 2.02835 D67 0.46871 -0.00060 0.00000 -0.07477 -0.07437 0.39434 D68 -2.69014 -0.00027 0.00000 -0.07032 -0.06989 -2.76003 D69 -1.55891 0.00022 0.00000 0.01138 0.01156 -1.54736 D70 -3.14137 -0.00033 0.00000 -0.03994 -0.04000 3.10182 D71 -0.01704 0.00000 0.00000 -0.03550 -0.03552 -0.05255 D72 1.50923 -0.00039 0.00000 -0.00248 -0.00302 1.50622 D73 -3.11326 0.00038 0.00000 -0.02714 -0.02735 -3.14062 D74 0.01695 -0.00046 0.00000 -0.04447 -0.04440 -0.02745 D75 -2.02816 -0.00197 0.00000 -0.04586 -0.04624 -2.07440 D76 -0.36747 -0.00121 0.00000 -0.07052 -0.07058 -0.43805 D77 2.76274 -0.00205 0.00000 -0.08785 -0.08762 2.67512 D78 1.66164 -0.00094 0.00000 -0.01345 -0.01397 1.64768 D79 0.02781 -0.00034 0.00000 0.00754 0.00737 0.03519 D80 -3.12736 -0.00009 0.00000 0.01086 0.01077 -3.11659 D81 -1.24253 -0.00049 0.00000 -0.01089 -0.01088 -1.25341 D82 -0.02769 0.00050 0.00000 0.02240 0.02186 -0.00583 D83 3.10497 -0.00016 0.00000 0.00883 0.00858 3.11355 D84 0.16472 0.00010 0.00000 0.14680 0.14504 0.30976 D85 -1.98466 -0.00027 0.00000 0.15720 0.15622 -1.82844 D86 2.27446 -0.00032 0.00000 0.15061 0.14911 2.42357 D87 -1.93828 0.00085 0.00000 0.18372 0.18323 -1.75505 D88 2.19552 0.00048 0.00000 0.19412 0.19441 2.38993 D89 0.17146 0.00042 0.00000 0.18752 0.18730 0.35876 D90 2.30500 0.00059 0.00000 0.18057 0.17971 2.48471 D91 0.15562 0.00022 0.00000 0.19096 0.19089 0.34651 D92 -1.86844 0.00016 0.00000 0.18437 0.18378 -1.68466 Item Value Threshold Converged? Maximum Force 0.009542 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.282749 0.001800 NO RMS Displacement 0.061031 0.001200 NO Predicted change in Energy=-2.308674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432262 -1.158527 1.397335 2 1 0 0.262076 -2.247366 1.327200 3 6 0 0.617436 1.518747 1.142888 4 1 0 0.636772 2.595335 0.901114 5 6 0 -0.578512 -0.368796 1.960440 6 1 0 -1.537347 -0.816334 2.257449 7 6 0 -0.449737 1.017003 1.870284 8 1 0 -1.257016 1.682068 2.212902 9 6 0 -0.057643 -0.662673 -0.614864 10 1 0 0.717072 -1.339832 -0.979860 11 6 0 -0.084433 0.726583 -0.761070 12 1 0 0.641683 1.339114 -1.306171 13 6 0 -1.477033 -1.110455 -0.492531 14 8 0 -2.024627 -2.196605 -0.383198 15 6 0 -1.508307 1.158298 -0.664387 16 8 0 -2.097252 2.225513 -0.720486 17 8 0 -2.318452 0.015348 -0.497618 18 6 0 1.834420 -0.679333 1.424812 19 1 0 2.211202 -0.820514 2.477635 20 1 0 2.494495 -1.296680 0.761876 21 6 0 1.930434 0.793886 1.042991 22 1 0 2.329786 0.897694 -0.001639 23 1 0 2.673357 1.303017 1.716961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104289 0.000000 3 C 2.695705 3.787328 0.000000 4 H 3.792036 4.875828 1.103572 0.000000 5 C 1.400866 2.153278 2.379391 3.374190 0.000000 6 H 2.176293 2.480148 3.367185 4.266840 1.099031 7 C 2.394688 3.384926 1.385536 2.147306 1.394687 8 H 3.404085 4.304946 2.164527 2.478160 2.174891 9 C 2.129513 2.526872 2.881669 3.659921 2.643835 10 H 2.401051 2.520548 3.561946 4.362345 3.356608 11 C 2.911927 3.650385 2.178348 2.602927 2.974993 12 H 3.686598 4.465599 2.455757 2.539729 3.882857 13 C 2.686878 2.761971 3.738194 4.488128 2.715597 14 O 3.206901 2.856055 4.807627 5.629848 3.305265 15 C 3.658440 4.324259 2.813353 3.019476 3.175887 16 O 4.726027 5.455830 3.367672 3.200194 4.027950 17 O 3.540516 3.887024 3.683871 4.164869 3.035953 18 C 1.482035 2.222729 2.528257 3.525914 2.491098 19 H 2.108537 2.675538 3.129501 4.078268 2.872985 20 H 2.162337 2.491404 3.405165 4.314893 3.426499 21 C 2.486361 3.480432 1.503118 2.222366 2.913477 22 H 3.128221 3.991571 2.151230 2.561883 3.729872 23 H 3.344228 4.309456 2.145439 2.546247 3.664545 6 7 8 9 10 6 H 0.000000 7 C 2.166545 0.000000 8 H 2.514475 1.100636 0.000000 9 C 3.234706 3.025064 3.864269 0.000000 10 H 3.979526 3.878071 4.818987 1.091764 0.000000 11 C 3.688225 2.672417 3.336527 1.397185 2.227185 12 H 4.700373 3.374139 4.013297 2.230271 2.699799 13 C 2.766322 3.341303 3.894350 1.493366 2.259248 14 O 3.019207 4.229153 4.730018 2.505124 2.933766 15 C 3.526633 2.750471 2.935350 2.328694 3.360430 16 O 4.293533 3.299529 3.099370 3.537341 4.549657 17 O 2.981982 3.178422 3.354329 2.363201 3.359089 18 C 3.475754 2.879822 3.969166 2.782168 2.732613 19 H 3.755012 3.290280 4.285037 3.838766 3.802156 20 H 4.327033 3.905150 5.005223 2.968297 2.488923 21 C 4.011635 2.529705 3.509615 2.970268 3.180711 22 H 4.795423 3.353219 4.287725 2.917294 2.926480 23 H 4.744871 3.139909 3.979632 4.093862 4.252592 11 12 13 14 15 11 C 0.000000 12 H 1.095250 0.000000 13 C 2.320809 3.339364 0.000000 14 O 3.528763 4.523538 1.221284 0.000000 15 C 1.491021 2.251008 2.275467 3.406028 0.000000 16 O 2.509956 2.937770 3.400781 4.435556 1.220226 17 O 2.359258 3.341932 1.405505 2.234314 1.410844 18 C 3.230584 3.599308 3.850687 4.523634 4.349191 19 H 4.260593 4.630828 4.744368 5.293415 5.255735 20 H 3.614391 3.828464 4.169083 4.748002 4.907501 21 C 2.705338 2.734358 4.194659 5.159414 3.856537 22 H 2.536625 2.178611 4.331917 5.355482 3.903602 23 H 3.752108 3.642571 5.285114 6.223269 4.814362 16 17 18 19 20 16 O 0.000000 17 O 2.232359 0.000000 18 C 5.338397 4.628678 0.000000 19 H 6.170011 5.483480 1.127090 0.000000 20 H 5.973892 5.145114 1.120848 1.803002 0.000000 21 C 4.624031 4.586134 1.524919 2.177916 2.183496 22 H 4.677447 4.757167 2.183384 3.018791 2.329240 23 H 5.436070 5.610758 2.172298 2.302519 2.775356 21 22 23 21 C 0.000000 22 H 1.123170 0.000000 23 H 1.124893 1.798864 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 -1.230775 -1.300860 -0.372132 2 1 0 -1.032481 -2.386247 -0.326654 3 6 0 -1.299832 1.390569 -0.236977 4 1 0 -1.209009 2.480692 -0.091189 5 6 0 -0.661017 -0.570664 -1.423139 6 1 0 0.018323 -1.056595 -2.137448 7 6 0 -0.746281 0.820474 -1.372002 8 1 0 -0.237049 1.444829 -2.121844 9 6 0 0.210369 -0.686544 1.070277 10 1 0 -0.259262 -1.322207 1.823489 11 6 0 0.287411 0.708378 1.089852 12 1 0 -0.067642 1.370029 1.887178 13 6 0 1.374841 -1.171162 0.270719 14 8 0 1.805932 -2.273426 -0.030463 15 6 0 1.455770 1.102785 0.251686 16 8 0 1.974887 2.158721 -0.071530 17 8 0 2.084100 -0.065399 -0.228964 18 6 0 -2.457384 -0.794941 0.288099 19 1 0 -3.316733 -0.995834 -0.412968 20 1 0 -2.677232 -1.354109 1.234301 21 6 0 -2.366872 0.701559 0.566799 22 1 0 -2.178410 0.881025 1.659403 23 1 0 -3.357236 1.181674 0.334303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692812 0.8942310 0.6714226 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 471.9191229860 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.013388 -0.002220 0.000958 Ang= -1.56 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) = -0.477817745626E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.011755990 -0.004806454 0.007087417 2 1 0.002277433 -0.000096384 -0.000800281 3 6 0.013642793 0.003107077 -0.003816721 4 1 0.001728353 -0.000840247 -0.001192918 5 6 0.004328379 -0.005451853 -0.001633363 6 1 -0.000015766 -0.001154284 0.003562650 7 6 -0.001663660 -0.000156671 0.003817322 8 1 -0.000588661 -0.000260943 -0.000080190 9 6 -0.003896318 -0.010763823 -0.002972579 10 1 0.000655691 -0.000341961 -0.000481396 11 6 0.000078536 0.013624409 -0.001582419 12 1 -0.000719990 -0.000205025 0.002619180 13 6 0.000365484 -0.003437496 -0.000017725 14 8 -0.000159290 -0.000230563 -0.000640737 15 6 -0.000254802 -0.000976268 -0.004616681 16 8 0.000597293 0.000791034 0.000485519 17 8 -0.000349303 0.000925451 -0.000703134 18 6 0.001388422 0.006063141 -0.001147122 19 1 0.000925508 0.000423703 -0.000514956 20 1 -0.001220656 0.000286134 -0.000984980 21 6 -0.004967092 0.003935013 0.002384868 22 1 0.000936826 -0.000377076 0.000690946 23 1 -0.001333191 -0.000056912 0.000537301 ------------------------------------------------------------------- Cartesian Forces: Max 0.013642793 RMS 0.003773871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010392064 RMS 0.001857605 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 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 --- -0.19772 -0.00151 0.00440 0.00783 0.01068 Eigenvalues --- 0.01341 0.01569 0.01679 0.01878 0.02247 Eigenvalues --- 0.02373 0.02676 0.02878 0.03092 0.03528 Eigenvalues --- 0.03570 0.03627 0.03776 0.03969 0.04050 Eigenvalues --- 0.04129 0.04756 0.04896 0.05321 0.05608 Eigenvalues --- 0.06095 0.06489 0.06823 0.07398 0.07511 Eigenvalues --- 0.07755 0.08007 0.09207 0.09510 0.10375 Eigenvalues --- 0.11218 0.11728 0.14867 0.15570 0.18888 Eigenvalues --- 0.23482 0.27016 0.27544 0.30165 0.31469 Eigenvalues --- 0.31924 0.32178 0.32248 0.32343 0.32929 Eigenvalues --- 0.32969 0.34932 0.35203 0.36540 0.36801 Eigenvalues --- 0.37110 0.39290 0.42154 0.43674 0.54079 Eigenvalues --- 0.68298 1.18343 1.19191 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51740 -0.28437 -0.23940 0.22522 -0.18415 D42 D39 D30 D60 R6 1 0.17357 0.15004 -0.14555 -0.13876 0.13393 RFO step: Lambda0=2.678594679D-05 Lambda=-3.21584042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06743935 RMS(Int)= 0.00266762 Iteration 2 RMS(Cart)= 0.00323638 RMS(Int)= 0.00073234 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00073233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08680 -0.00021 0.00000 -0.00207 -0.00207 2.08474 R2 2.64725 -0.00660 0.00000 -0.00566 -0.00583 2.64143 R3 4.02420 0.00259 0.00000 0.00422 0.00403 4.02823 R4 2.80064 0.00498 0.00000 0.01243 0.01213 2.81277 R5 2.08545 -0.00053 0.00000 -0.00113 -0.00113 2.08432 R6 2.61828 0.00978 0.00000 0.01285 0.01308 2.63137 R7 2.84048 -0.00833 0.00000 -0.01702 -0.01706 2.82342 R8 2.07687 0.00121 0.00000 0.00034 0.00076 2.07763 R9 2.63558 0.00609 0.00000 0.00163 0.00239 2.63797 R10 5.22759 0.00268 0.00000 0.10101 0.10102 5.32861 R11 2.07990 0.00025 0.00000 0.00025 0.00025 2.08015 R12 5.19764 0.00334 0.00000 0.00681 0.00706 5.20470 R13 2.06314 0.00084 0.00000 0.00126 0.00126 2.06440 R14 2.64030 0.01039 0.00000 0.02096 0.02046 2.66076 R15 2.82205 -0.00054 0.00000 -0.00428 -0.00433 2.81772 R16 2.06972 -0.00190 0.00000 -0.00378 -0.00378 2.06595 R17 2.81762 -0.00348 0.00000 -0.00403 -0.00429 2.81333 R18 2.30789 0.00022 0.00000 -0.00034 -0.00034 2.30755 R19 2.65602 0.00282 0.00000 0.00243 0.00274 2.65876 R20 2.30589 0.00038 0.00000 0.00092 0.00092 2.30681 R21 2.66611 0.00232 0.00000 -0.00225 -0.00233 2.66378 R22 2.12989 -0.00022 0.00000 -0.00146 -0.00146 2.12843 R23 2.11810 -0.00029 0.00000 0.00186 0.00186 2.11995 R24 2.88168 -0.00040 0.00000 -0.00406 -0.00445 2.87723 R25 2.12248 -0.00034 0.00000 -0.00007 -0.00007 2.12241 R26 2.12574 -0.00058 0.00000 0.00086 0.00086 2.12660 A1 2.06030 0.00207 0.00000 0.02403 0.02424 2.08455 A2 1.70532 -0.00037 0.00000 0.00931 0.00910 1.71443 A3 2.05533 0.00089 0.00000 -0.02161 -0.02087 2.03446 A4 1.65346 0.00077 0.00000 0.00087 0.00028 1.65373 A5 2.08623 -0.00300 0.00000 0.00500 0.00383 2.09007 A6 1.73137 -0.00029 0.00000 -0.02626 -0.02580 1.70558 A7 2.07349 0.00339 0.00000 0.00911 0.00987 2.08336 A8 2.02704 -0.00075 0.00000 -0.00029 0.00062 2.02766 A9 2.13301 -0.00269 0.00000 -0.01518 -0.01692 2.11609 A10 2.10431 -0.00049 0.00000 0.00034 -0.00046 2.10385 A11 2.05731 -0.00019 0.00000 0.00554 0.00413 2.06144 A12 2.09745 0.00075 0.00000 -0.00030 0.00155 2.09899 A13 1.32392 0.00028 0.00000 -0.03619 -0.03693 1.28699 A14 2.05429 0.00139 0.00000 0.00814 0.00741 2.06170 A15 2.10545 0.00017 0.00000 -0.00026 -0.00017 2.10528 A16 1.36334 0.00244 0.00000 -0.02548 -0.02578 1.33756 A17 2.10896 -0.00133 0.00000 -0.00816 -0.00758 2.10138 A18 1.64595 -0.00016 0.00000 0.04742 0.04674 1.69269 A19 1.54433 -0.00086 0.00000 -0.02148 -0.02063 1.52370 A20 1.57903 0.00064 0.00000 -0.00071 -0.00050 1.57853 A21 1.91221 -0.00134 0.00000 -0.01640 -0.01679 1.89542 A22 1.64229 0.00004 0.00000 0.03003 0.02972 1.67201 A23 2.20849 -0.00051 0.00000 -0.00516 -0.00528 2.20321 A24 2.11280 0.00048 0.00000 0.00063 0.00109 2.11390 A25 1.86345 0.00036 0.00000 0.00004 -0.00018 1.86327 A26 2.20863 0.00087 0.00000 0.00099 0.00093 2.20956 A27 1.87489 -0.00111 0.00000 -0.00453 -0.00433 1.87056 A28 2.09839 0.00029 0.00000 0.01006 0.01001 2.10840 A29 1.64113 -0.00095 0.00000 -0.01399 -0.01489 1.62625 A30 1.56658 0.00055 0.00000 -0.02535 -0.02432 1.54227 A31 1.47604 0.00063 0.00000 0.05980 0.05925 1.53529 A32 2.34643 0.00073 0.00000 0.00331 0.00339 2.34982 A33 1.90554 -0.00172 0.00000 -0.00019 -0.00037 1.90518 A34 2.03115 0.00099 0.00000 -0.00303 -0.00297 2.02818 A35 1.24226 -0.00147 0.00000 -0.00551 -0.00596 1.23630 A36 1.84736 0.00005 0.00000 0.01689 0.01762 1.86499 A37 1.64131 0.00051 0.00000 -0.02802 -0.02869 1.61262 A38 2.36196 -0.00105 0.00000 -0.00498 -0.00508 2.35688 A39 1.89808 0.00061 0.00000 0.00362 0.00334 1.90142 A40 2.02285 0.00047 0.00000 0.00165 0.00196 2.02481 A41 1.88132 0.00190 0.00000 0.00250 0.00245 1.88378 A42 1.86826 -0.00117 0.00000 0.00400 0.00445 1.87271 A43 1.94777 -0.00122 0.00000 -0.02299 -0.02111 1.92666 A44 1.94690 0.00428 0.00000 0.03063 0.02667 1.97357 A45 1.86150 0.00092 0.00000 0.00113 0.00049 1.86199 A46 1.91119 -0.00147 0.00000 -0.00517 -0.00417 1.90702 A47 1.92510 -0.00152 0.00000 -0.00840 -0.00717 1.91793 A48 1.97605 0.00062 0.00000 0.01002 0.00629 1.98234 A49 1.90480 -0.00012 0.00000 0.00562 0.00627 1.91107 A50 1.89528 -0.00009 0.00000 -0.01103 -0.00932 1.88597 A51 1.92256 -0.00067 0.00000 -0.00718 -0.00589 1.91667 A52 1.90585 0.00003 0.00000 0.00061 0.00138 1.90723 A53 1.85520 0.00022 0.00000 0.00135 0.00088 1.85608 D1 -0.07233 -0.00043 0.00000 0.02868 0.02902 -0.04331 D2 -2.98015 -0.00085 0.00000 0.00214 0.00237 -2.97777 D3 1.69638 -0.00003 0.00000 0.04446 0.04455 1.74093 D4 -1.21144 -0.00045 0.00000 0.01792 0.01791 -1.19353 D5 -2.78257 -0.00056 0.00000 0.01535 0.01535 -2.76722 D6 0.59280 -0.00098 0.00000 -0.01119 -0.01130 0.58150 D7 -1.01297 0.00071 0.00000 0.07050 0.07056 -0.94241 D8 3.01172 0.00138 0.00000 0.08148 0.08148 3.09320 D9 1.10209 0.00124 0.00000 0.07266 0.07345 1.17554 D10 -3.09278 -0.00150 0.00000 0.04414 0.04405 -3.04873 D11 0.93192 -0.00083 0.00000 0.05513 0.05496 0.98688 D12 -0.97772 -0.00096 0.00000 0.04630 0.04694 -0.93079 D13 1.07922 0.00147 0.00000 0.04387 0.04484 1.12407 D14 -1.17927 0.00214 0.00000 0.05485 0.05576 -1.12351 D15 -3.08891 0.00200 0.00000 0.04603 0.04773 -3.04118 D16 -1.39353 -0.00020 0.00000 0.10601 0.10604 -1.28749 D17 0.63710 -0.00044 0.00000 0.09736 0.09797 0.73507 D18 2.79930 -0.00015 0.00000 0.09207 0.09238 2.89169 D19 1.31791 0.00022 0.00000 0.13039 0.13014 1.44805 D20 -2.93464 -0.00002 0.00000 0.12174 0.12207 -2.81257 D21 -0.77244 0.00027 0.00000 0.11645 0.11648 -0.65596 D22 3.07772 0.00014 0.00000 0.11682 0.11581 -3.08965 D23 -1.17483 -0.00010 0.00000 0.10817 0.10774 -1.06709 D24 0.98737 0.00019 0.00000 0.10288 0.10216 1.08953 D25 2.94660 0.00081 0.00000 0.00394 0.00379 2.95039 D26 -0.01442 -0.00046 0.00000 0.00653 0.00664 -0.00778 D27 1.39966 0.00001 0.00000 -0.03533 -0.03479 1.36487 D28 -0.54125 0.00052 0.00000 -0.01740 -0.01690 -0.55815 D29 2.78091 -0.00075 0.00000 -0.01481 -0.01405 2.76686 D30 -2.08819 -0.00028 0.00000 -0.05668 -0.05548 -2.14367 D31 3.11615 0.00071 0.00000 0.10448 0.10460 -3.06244 D32 -1.01900 0.00019 0.00000 0.10632 0.10605 -0.91295 D33 0.99638 0.00034 0.00000 0.10494 0.10535 1.10173 D34 0.31221 0.00021 0.00000 0.12344 0.12279 0.43501 D35 2.46026 -0.00031 0.00000 0.12528 0.12424 2.58450 D36 -1.80755 -0.00016 0.00000 0.12390 0.12355 -1.68401 D37 -1.13693 -0.00036 0.00000 -0.05564 -0.05540 -1.19233 D38 1.76552 -0.00006 0.00000 -0.02770 -0.02785 1.73767 D39 0.08258 -0.00184 0.00000 -0.04444 -0.04419 0.03839 D40 3.04322 -0.00040 0.00000 -0.04618 -0.04623 2.99699 D41 1.45839 0.00080 0.00000 -0.04877 -0.04908 1.40931 D42 -2.82619 -0.00209 0.00000 -0.07096 -0.07048 -2.89667 D43 0.13445 -0.00065 0.00000 -0.07270 -0.07252 0.06193 D44 -1.45039 0.00055 0.00000 -0.07529 -0.07537 -1.52575 D45 0.15094 -0.00038 0.00000 0.06431 0.06332 0.21426 D46 2.49940 0.00035 0.00000 0.06435 0.06438 2.56378 D47 -1.74995 0.00125 0.00000 0.06093 0.06036 -1.68958 D48 0.66092 -0.00063 0.00000 0.04617 0.04505 0.70597 D49 -1.66349 0.00060 0.00000 0.05522 0.05440 -1.60909 D50 2.55365 -0.00009 0.00000 0.05963 0.05882 2.61248 D51 -1.38850 -0.00202 0.00000 0.04662 0.04673 -1.34177 D52 2.57027 -0.00079 0.00000 0.05567 0.05608 2.62635 D53 0.50423 -0.00149 0.00000 0.06008 0.06050 0.56473 D54 2.78615 -0.00062 0.00000 0.05568 0.05555 2.84169 D55 0.46174 0.00060 0.00000 0.06473 0.06489 0.52662 D56 -1.60431 -0.00009 0.00000 0.06914 0.06932 -1.53499 D57 1.90542 -0.00054 0.00000 -0.07457 -0.07427 1.83114 D58 -1.71095 -0.00046 0.00000 -0.05777 -0.05706 -1.76801 D59 0.05691 0.00005 0.00000 -0.05630 -0.05620 0.00071 D60 2.72373 0.00013 0.00000 -0.03950 -0.03899 2.68474 D61 -2.61964 -0.00084 0.00000 -0.04689 -0.04730 -2.66694 D62 0.04718 -0.00076 0.00000 -0.03009 -0.03009 0.01709 D63 0.40477 -0.00098 0.00000 -0.04362 -0.04322 0.36155 D64 -1.22924 -0.00091 0.00000 0.00541 0.00534 -1.22390 D65 1.89958 -0.00071 0.00000 0.01493 0.01442 1.91399 D66 2.02835 -0.00015 0.00000 -0.02617 -0.02556 2.00279 D67 0.39434 -0.00009 0.00000 0.02287 0.02300 0.41734 D68 -2.76003 0.00011 0.00000 0.03239 0.03208 -2.72795 D69 -1.54736 0.00036 0.00000 -0.03681 -0.03594 -1.58329 D70 3.10182 0.00042 0.00000 0.01222 0.01262 3.11444 D71 -0.05255 0.00063 0.00000 0.02174 0.02170 -0.03085 D72 1.50622 0.00063 0.00000 -0.00515 -0.00611 1.50011 D73 -3.14062 -0.00047 0.00000 0.01523 0.01485 -3.12577 D74 -0.02745 0.00080 0.00000 0.02928 0.02932 0.00187 D75 -2.07440 0.00093 0.00000 0.00779 0.00728 -2.06712 D76 -0.43805 -0.00017 0.00000 0.02817 0.02823 -0.40982 D77 2.67512 0.00110 0.00000 0.04222 0.04270 2.71782 D78 1.64768 -0.00071 0.00000 0.00254 0.00151 1.64919 D79 0.03519 -0.00006 0.00000 -0.00321 -0.00318 0.03201 D80 -3.11659 0.00011 0.00000 0.00443 0.00407 -3.11251 D81 -1.25341 0.00103 0.00000 0.00009 0.00087 -1.25255 D82 -0.00583 -0.00038 0.00000 -0.01524 -0.01544 -0.02127 D83 3.11355 0.00058 0.00000 -0.00438 -0.00420 3.10935 D84 0.30976 -0.00112 0.00000 -0.15865 -0.15987 0.14989 D85 -1.82844 -0.00090 0.00000 -0.16772 -0.16809 -1.99652 D86 2.42357 -0.00081 0.00000 -0.16561 -0.16659 2.25698 D87 -1.75505 -0.00137 0.00000 -0.17913 -0.17942 -1.93447 D88 2.38993 -0.00115 0.00000 -0.18820 -0.18764 2.20230 D89 0.35876 -0.00106 0.00000 -0.18609 -0.18614 0.17262 D90 2.48471 -0.00072 0.00000 -0.17248 -0.17340 2.31131 D91 0.34651 -0.00051 0.00000 -0.18156 -0.18162 0.16489 D92 -1.68466 -0.00041 0.00000 -0.17945 -0.18012 -1.86479 Item Value Threshold Converged? Maximum Force 0.010392 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.300581 0.001800 NO RMS Displacement 0.067213 0.001200 NO Predicted change in Energy=-2.479844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444509 -1.169846 1.411223 2 1 0 0.317326 -2.264536 1.361061 3 6 0 0.596234 1.522270 1.125973 4 1 0 0.595050 2.591873 0.856705 5 6 0 -0.562796 -0.386700 1.982027 6 1 0 -1.493220 -0.848688 2.342078 7 6 0 -0.469560 1.000272 1.854356 8 1 0 -1.304376 1.645842 2.167431 9 6 0 -0.090917 -0.707998 -0.599730 10 1 0 0.653495 -1.416799 -0.969674 11 6 0 -0.061730 0.690283 -0.762400 12 1 0 0.706285 1.270253 -1.281041 13 6 0 -1.524599 -1.095497 -0.466703 14 8 0 -2.118277 -2.154044 -0.332086 15 6 0 -1.470316 1.168917 -0.706055 16 8 0 -2.017712 2.255855 -0.801263 17 8 0 -2.321900 0.062954 -0.509450 18 6 0 1.842047 -0.659404 1.368364 19 1 0 2.309857 -0.879615 2.368987 20 1 0 2.439858 -1.220707 0.602815 21 6 0 1.923049 0.836075 1.094180 22 1 0 2.413780 1.014854 0.099873 23 1 0 2.584551 1.319876 1.865389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103195 0.000000 3 C 2.711434 3.804334 0.000000 4 H 3.805348 4.890421 1.102976 0.000000 5 C 1.397783 2.164828 2.391725 3.388046 0.000000 6 H 2.173575 2.499020 3.386174 4.290066 1.099435 7 C 2.396100 3.394334 1.392459 2.159142 1.395953 8 H 3.399786 4.309433 2.170766 2.494152 2.171531 9 C 2.131646 2.536568 2.902468 3.671634 2.644120 10 H 2.402776 2.502797 3.610144 4.405510 3.354550 11 C 2.905339 3.658378 2.165888 2.582422 2.990458 12 H 3.642924 4.430206 2.422672 2.515753 3.873458 13 C 2.722044 2.846061 3.726561 4.454326 2.724654 14 O 3.252022 2.968353 4.796852 5.594559 3.301234 15 C 3.690425 4.388307 2.784208 2.955125 3.235634 16 O 4.763723 5.528290 3.329430 3.112603 4.104459 17 O 3.586335 3.985165 3.649619 4.095169 3.082871 18 C 1.488456 2.213883 2.523985 3.519601 2.496842 19 H 2.116854 2.627566 3.201662 4.156776 2.940211 20 H 2.153492 2.483879 3.346127 4.243058 3.407891 21 C 2.512034 3.501909 1.494092 2.214226 2.909103 22 H 3.220338 4.091469 2.147981 2.523402 3.790365 23 H 3.314326 4.271144 2.130986 2.567787 3.582150 6 7 8 9 10 6 H 0.000000 7 C 2.168964 0.000000 8 H 2.507757 1.100771 0.000000 9 C 3.261975 3.013983 3.830173 0.000000 10 H 3.987335 3.883121 4.801506 1.092431 0.000000 11 C 3.749051 2.666426 3.322826 1.408014 2.234794 12 H 4.738642 3.359497 4.009462 2.239015 2.705546 13 C 2.819779 3.300405 3.808163 1.491072 2.258386 14 O 3.040692 4.177141 4.620515 2.504570 2.938157 15 C 3.655458 2.754208 2.917519 2.331707 3.356485 16 O 4.449031 3.320479 3.113537 3.540844 4.544457 17 O 3.106286 3.145999 3.272092 2.362161 3.354765 18 C 3.479649 2.886907 3.981538 2.759004 2.729968 19 H 3.803299 3.394699 4.413756 3.821838 3.765470 20 H 4.316542 3.868309 4.968341 2.848474 2.387942 21 C 4.008313 2.515831 3.496264 3.051155 3.308580 22 H 4.874928 3.375214 4.300886 3.119482 3.186765 23 H 4.643072 3.070807 3.914235 4.164998 4.388160 11 12 13 14 15 11 C 0.000000 12 H 1.093252 0.000000 13 C 2.327324 3.352128 0.000000 14 O 3.536206 4.539215 1.221105 0.000000 15 C 1.488751 2.253546 2.277676 3.406138 0.000000 16 O 2.505672 2.936283 3.403917 4.435927 1.220713 17 O 2.359215 3.350049 1.406956 2.233384 1.409611 18 C 3.160091 3.468844 3.859009 4.561759 4.314826 19 H 4.230200 4.529468 4.773971 5.341193 5.286027 20 H 3.431273 3.571984 4.108097 4.745708 4.765806 21 C 2.721670 2.703831 4.248954 5.225645 3.855717 22 H 2.641403 2.210812 4.503934 5.546895 3.969818 23 H 3.782124 3.664746 5.306392 6.246087 4.803859 16 17 18 19 20 16 O 0.000000 17 O 2.233047 0.000000 18 C 5.301297 4.624548 0.000000 19 H 6.213656 5.534168 1.126315 0.000000 20 H 5.824762 5.055617 1.121831 1.803499 0.000000 21 C 4.597617 4.603145 1.522562 2.172176 2.176898 22 H 4.689376 4.868681 2.176945 2.957819 2.291586 23 H 5.400733 5.594012 2.171611 2.273066 2.840703 21 22 23 21 C 0.000000 22 H 1.123131 0.000000 23 H 1.125349 1.799791 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 -1.247678 -1.339040 -0.322518 2 1 0 -1.091902 -2.427134 -0.228573 3 6 0 -1.283334 1.371929 -0.287171 4 1 0 -1.164907 2.462408 -0.171475 5 6 0 -0.689519 -0.656297 -1.407007 6 1 0 -0.065808 -1.187264 -2.140367 7 6 0 -0.730702 0.739017 -1.397559 8 1 0 -0.186182 1.317529 -2.159475 9 6 0 0.232516 -0.697475 1.070800 10 1 0 -0.204046 -1.336552 1.841774 11 6 0 0.264041 0.710176 1.076200 12 1 0 -0.141262 1.368255 1.849414 13 6 0 1.403247 -1.150627 0.266226 14 8 0 1.864456 -2.239150 -0.039552 15 6 0 1.435950 1.126799 0.258009 16 8 0 1.934125 2.196201 -0.055587 17 8 0 2.087861 -0.024917 -0.227340 18 6 0 -2.435850 -0.774126 0.373628 19 1 0 -3.345536 -1.076164 -0.217837 20 1 0 -2.546854 -1.232250 1.391619 21 6 0 -2.393615 0.743370 0.490325 22 1 0 -2.309684 1.040014 1.570316 23 1 0 -3.365683 1.171739 0.118847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668861 0.8919368 0.6686006 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 471.4989542966 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.011625 -0.000304 -0.005129 Ang= 1.46 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) = -0.500896218707E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.003151539 -0.000378838 0.001881674 2 1 0.000389381 0.000054137 -0.000187841 3 6 0.003275232 -0.000131129 -0.001388566 4 1 0.000658526 -0.000342138 -0.000467933 5 6 0.002466858 -0.000611462 0.000352232 6 1 -0.000114664 -0.000607785 0.002266623 7 6 0.000602245 -0.000834571 0.002100478 8 1 0.000042963 0.000095959 0.000252126 9 6 -0.001245438 -0.001812905 -0.000625595 10 1 0.000072898 0.000050335 -0.000362734 11 6 0.000885957 0.003874785 0.001127598 12 1 -0.000644266 -0.000569301 0.000126883 13 6 -0.000094062 -0.001931452 -0.001312872 14 8 -0.000036928 -0.000406220 -0.000269423 15 6 -0.000220660 -0.000290191 -0.002923809 16 8 0.000267543 0.000502625 0.000172577 17 8 -0.000488783 0.000331311 -0.000966188 18 6 -0.000303760 0.001276030 -0.000347129 19 1 0.000298771 0.000015572 -0.000199995 20 1 -0.000403304 -0.000083875 -0.000275953 21 6 -0.002139774 0.001736268 0.000433794 22 1 0.000421812 0.000191829 0.000252247 23 1 -0.000539008 -0.000128982 0.000361806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874785 RMS 0.001172300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316822 RMS 0.000577884 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 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 --- -0.19770 0.00092 0.00338 0.00680 0.00902 Eigenvalues --- 0.01238 0.01518 0.01664 0.01866 0.02234 Eigenvalues --- 0.02379 0.02633 0.02874 0.03040 0.03513 Eigenvalues --- 0.03561 0.03644 0.03717 0.03936 0.04043 Eigenvalues --- 0.04133 0.04623 0.04907 0.05328 0.05671 Eigenvalues --- 0.06040 0.06496 0.06884 0.07384 0.07518 Eigenvalues --- 0.07776 0.08018 0.09107 0.09507 0.10431 Eigenvalues --- 0.11250 0.11866 0.14825 0.15797 0.18892 Eigenvalues --- 0.23602 0.27195 0.27779 0.30187 0.31495 Eigenvalues --- 0.31929 0.32242 0.32257 0.32344 0.32940 Eigenvalues --- 0.33099 0.34942 0.35251 0.36550 0.36916 Eigenvalues --- 0.37188 0.39433 0.42553 0.43642 0.54096 Eigenvalues --- 0.68469 1.18342 1.19192 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51671 -0.28554 -0.23988 0.22382 -0.18258 D42 D39 D30 D60 R6 1 0.17320 0.15002 -0.14470 -0.13821 0.13176 RFO step: Lambda0=5.621345367D-08 Lambda=-1.12289523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03926519 RMS(Int)= 0.00077586 Iteration 2 RMS(Cart)= 0.00085281 RMS(Int)= 0.00035450 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00035450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08474 -0.00009 0.00000 -0.00094 -0.00094 2.08380 R2 2.64143 -0.00246 0.00000 -0.01170 -0.01211 2.62931 R3 4.02823 0.00075 0.00000 0.02817 0.02827 4.05650 R4 2.81277 0.00054 0.00000 0.00182 0.00176 2.81454 R5 2.08432 -0.00022 0.00000 -0.00137 -0.00137 2.08296 R6 2.63137 0.00191 0.00000 0.00745 0.00741 2.63877 R7 2.82342 -0.00332 0.00000 -0.01399 -0.01398 2.80945 R8 2.07763 0.00072 0.00000 0.00062 0.00093 2.07856 R9 2.63797 0.00096 0.00000 0.00357 0.00387 2.64183 R10 5.32861 0.00234 0.00000 0.18305 0.18308 5.51169 R11 2.08015 0.00010 0.00000 -0.00011 -0.00011 2.08005 R12 5.20470 0.00216 0.00000 0.07639 0.07652 5.28122 R13 2.06440 0.00014 0.00000 0.00066 0.00066 2.06506 R14 2.66076 0.00221 0.00000 0.00711 0.00715 2.66791 R15 2.81772 0.00000 0.00000 -0.00393 -0.00401 2.81371 R16 2.06595 -0.00081 0.00000 -0.00280 -0.00280 2.06315 R17 2.81333 -0.00097 0.00000 -0.00321 -0.00317 2.81016 R18 2.30755 0.00034 0.00000 -0.00080 -0.00080 2.30675 R19 2.65876 0.00113 0.00000 0.00339 0.00310 2.66186 R20 2.30681 0.00031 0.00000 0.00031 0.00031 2.30712 R21 2.66378 0.00107 0.00000 -0.00120 -0.00139 2.66239 R22 2.12843 -0.00006 0.00000 0.00044 0.00044 2.12886 R23 2.11995 0.00002 0.00000 0.00002 0.00002 2.11998 R24 2.87723 -0.00001 0.00000 -0.00043 -0.00046 2.87677 R25 2.12241 -0.00001 0.00000 0.00042 0.00042 2.12283 R26 2.12660 -0.00012 0.00000 0.00034 0.00034 2.12694 A1 2.08455 0.00049 0.00000 0.00178 0.00141 2.08595 A2 1.71443 -0.00013 0.00000 0.00155 0.00184 1.71627 A3 2.03446 0.00023 0.00000 0.00077 0.00081 2.03526 A4 1.65373 0.00057 0.00000 0.00466 0.00417 1.65791 A5 2.09007 -0.00076 0.00000 0.00091 0.00125 2.09132 A6 1.70558 -0.00036 0.00000 -0.01486 -0.01479 1.69079 A7 2.08336 0.00105 0.00000 0.01695 0.01698 2.10034 A8 2.02766 -0.00050 0.00000 -0.01036 -0.01028 2.01738 A9 2.11609 -0.00061 0.00000 -0.00690 -0.00697 2.10912 A10 2.10385 -0.00038 0.00000 -0.00693 -0.00818 2.09567 A11 2.06144 -0.00013 0.00000 0.00021 -0.00025 2.06119 A12 2.09899 0.00048 0.00000 0.01268 0.01389 2.11288 A13 1.28699 0.00008 0.00000 -0.03330 -0.03397 1.25301 A14 2.06170 0.00041 0.00000 0.00307 0.00306 2.06477 A15 2.10528 -0.00010 0.00000 0.00415 0.00414 2.10943 A16 1.33756 0.00011 0.00000 -0.03914 -0.03894 1.29862 A17 2.10138 -0.00027 0.00000 -0.00766 -0.00766 2.09371 A18 1.69269 0.00011 0.00000 0.03028 0.02993 1.72262 A19 1.52370 0.00003 0.00000 0.00816 0.00851 1.53221 A20 1.57853 0.00020 0.00000 -0.04051 -0.04034 1.53819 A21 1.89542 -0.00047 0.00000 -0.01419 -0.01424 1.88118 A22 1.67201 0.00014 0.00000 0.04267 0.04254 1.71455 A23 2.20321 -0.00023 0.00000 0.01742 0.01686 2.22007 A24 2.11390 -0.00019 0.00000 -0.01099 -0.01018 2.10372 A25 1.86327 0.00047 0.00000 0.00200 0.00172 1.86499 A26 2.20956 0.00008 0.00000 -0.00673 -0.00673 2.20283 A27 1.87056 -0.00031 0.00000 -0.00291 -0.00281 1.86775 A28 2.10840 0.00007 0.00000 0.00499 0.00499 2.11338 A29 1.62625 -0.00063 0.00000 -0.03763 -0.03811 1.58814 A30 1.54227 0.00040 0.00000 0.01657 0.01747 1.55973 A31 1.53529 0.00048 0.00000 0.05190 0.05128 1.58657 A32 2.34982 0.00015 0.00000 0.00205 0.00213 2.35195 A33 1.90518 -0.00073 0.00000 -0.00176 -0.00156 1.90362 A34 2.02818 0.00058 0.00000 -0.00021 -0.00078 2.02740 A35 1.23630 -0.00074 0.00000 -0.01203 -0.01248 1.22382 A36 1.86499 0.00019 0.00000 0.00426 0.00477 1.86975 A37 1.61262 0.00029 0.00000 -0.01132 -0.01171 1.60091 A38 2.35688 -0.00035 0.00000 -0.00633 -0.00624 2.35064 A39 1.90142 0.00020 0.00000 0.00218 0.00202 1.90344 A40 2.02481 0.00015 0.00000 0.00438 0.00426 2.02908 A41 1.88378 0.00037 0.00000 0.00034 0.00035 1.88413 A42 1.87271 -0.00035 0.00000 -0.00372 -0.00373 1.86898 A43 1.92666 -0.00032 0.00000 -0.00072 -0.00040 1.92627 A44 1.97357 0.00100 0.00000 0.00901 0.00848 1.98205 A45 1.86199 0.00019 0.00000 -0.00068 -0.00076 1.86123 A46 1.90702 -0.00029 0.00000 -0.00418 -0.00385 1.90317 A47 1.91793 -0.00028 0.00000 -0.00040 -0.00042 1.91751 A48 1.98234 -0.00002 0.00000 0.00016 -0.00025 1.98209 A49 1.91107 -0.00007 0.00000 0.00221 0.00217 1.91324 A50 1.88597 0.00003 0.00000 0.00075 0.00104 1.88701 A51 1.91667 0.00005 0.00000 -0.00073 -0.00059 1.91608 A52 1.90723 -0.00002 0.00000 -0.00234 -0.00225 1.90499 A53 1.85608 0.00003 0.00000 -0.00007 -0.00012 1.85596 D1 -0.04331 -0.00027 0.00000 0.03813 0.03814 -0.00517 D2 -2.97777 -0.00019 0.00000 0.00433 0.00459 -2.97318 D3 1.74093 0.00001 0.00000 0.04308 0.04308 1.78401 D4 -1.19353 0.00009 0.00000 0.00928 0.00953 -1.18400 D5 -2.76722 -0.00022 0.00000 0.02868 0.02855 -2.73867 D6 0.58150 -0.00014 0.00000 -0.00511 -0.00500 0.57650 D7 -0.94241 0.00010 0.00000 0.04519 0.04568 -0.89673 D8 3.09320 0.00039 0.00000 0.04789 0.04755 3.14075 D9 1.17554 -0.00006 0.00000 0.03214 0.03244 1.20798 D10 -3.04873 -0.00050 0.00000 0.04207 0.04297 -3.00576 D11 0.98688 -0.00020 0.00000 0.04477 0.04484 1.03172 D12 -0.93079 -0.00066 0.00000 0.02902 0.02973 -0.90105 D13 1.12407 0.00022 0.00000 0.04282 0.04346 1.16752 D14 -1.12351 0.00052 0.00000 0.04551 0.04533 -1.07818 D15 -3.04118 0.00007 0.00000 0.02977 0.03022 -3.01096 D16 -1.28749 -0.00007 0.00000 0.02379 0.02376 -1.26373 D17 0.73507 -0.00021 0.00000 0.02050 0.02056 0.75563 D18 2.89169 -0.00009 0.00000 0.02600 0.02593 2.91761 D19 1.44805 -0.00006 0.00000 0.03320 0.03323 1.48128 D20 -2.81257 -0.00020 0.00000 0.02992 0.03002 -2.78255 D21 -0.65596 -0.00008 0.00000 0.03542 0.03539 -0.62057 D22 -3.08965 0.00021 0.00000 0.02992 0.02949 -3.06016 D23 -1.06709 0.00007 0.00000 0.02664 0.02629 -1.04080 D24 1.08953 0.00019 0.00000 0.03213 0.03165 1.12118 D25 2.95039 0.00015 0.00000 -0.00168 -0.00174 2.94865 D26 -0.00778 -0.00010 0.00000 0.00185 0.00188 -0.00590 D27 1.36487 0.00005 0.00000 -0.01522 -0.01506 1.34980 D28 -0.55815 -0.00015 0.00000 -0.00472 -0.00467 -0.56282 D29 2.76686 -0.00039 0.00000 -0.00120 -0.00105 2.76581 D30 -2.14367 -0.00024 0.00000 -0.01826 -0.01800 -2.16167 D31 -3.06244 0.00019 0.00000 0.03829 0.03839 -3.02405 D32 -0.91295 0.00019 0.00000 0.03912 0.03908 -0.87387 D33 1.10173 0.00021 0.00000 0.04062 0.04066 1.14239 D34 0.43501 0.00016 0.00000 0.03579 0.03574 0.47075 D35 2.58450 0.00016 0.00000 0.03662 0.03644 2.62094 D36 -1.68401 0.00019 0.00000 0.03812 0.03802 -1.64599 D37 -1.19233 0.00014 0.00000 -0.04809 -0.04717 -1.23951 D38 1.73767 -0.00001 0.00000 -0.01511 -0.01439 1.72328 D39 0.03839 -0.00038 0.00000 -0.01295 -0.01300 0.02540 D40 2.99699 -0.00012 0.00000 -0.01518 -0.01530 2.98169 D41 1.40931 -0.00019 0.00000 -0.04152 -0.04159 1.36772 D42 -2.89667 -0.00020 0.00000 -0.04423 -0.04416 -2.94082 D43 0.06193 0.00007 0.00000 -0.04646 -0.04646 0.01546 D44 -1.52575 0.00000 0.00000 -0.07281 -0.07275 -1.59850 D45 0.21426 -0.00011 0.00000 0.05650 0.05581 0.27007 D46 2.56378 0.00005 0.00000 0.05882 0.05818 2.62196 D47 -1.68958 0.00058 0.00000 0.05515 0.05565 -1.63393 D48 0.70597 -0.00013 0.00000 0.03357 0.03335 0.73933 D49 -1.60909 0.00035 0.00000 0.04223 0.04208 -1.56701 D50 2.61248 0.00004 0.00000 0.04080 0.04085 2.65332 D51 -1.34177 -0.00052 0.00000 0.03718 0.03762 -1.30414 D52 2.62635 -0.00005 0.00000 0.04584 0.04635 2.67270 D53 0.56473 -0.00035 0.00000 0.04442 0.04512 0.60985 D54 2.84169 -0.00026 0.00000 0.04345 0.04331 2.88501 D55 0.52662 0.00022 0.00000 0.05211 0.05204 0.57867 D56 -1.53499 -0.00009 0.00000 0.05069 0.05081 -1.48418 D57 1.83114 -0.00012 0.00000 -0.04423 -0.04424 1.78691 D58 -1.76801 -0.00050 0.00000 -0.05316 -0.05277 -1.82078 D59 0.00071 0.00013 0.00000 0.01315 0.01354 0.01425 D60 2.68474 -0.00024 0.00000 0.00423 0.00501 2.68975 D61 -2.66694 0.00004 0.00000 -0.00095 -0.00133 -2.66827 D62 0.01709 -0.00033 0.00000 -0.00987 -0.00986 0.00723 D63 0.36155 -0.00032 0.00000 -0.03945 -0.03847 0.32309 D64 -1.22390 -0.00027 0.00000 -0.02573 -0.02542 -1.24932 D65 1.91399 -0.00007 0.00000 0.00243 0.00257 1.91657 D66 2.00279 -0.00003 0.00000 -0.06258 -0.06175 1.94104 D67 0.41734 0.00002 0.00000 -0.04886 -0.04871 0.36863 D68 -2.72795 0.00022 0.00000 -0.02070 -0.02071 -2.74866 D69 -1.58329 0.00002 0.00000 -0.04025 -0.03946 -1.62276 D70 3.11444 0.00008 0.00000 -0.02653 -0.02642 3.08802 D71 -0.03085 0.00028 0.00000 0.00164 0.00157 -0.02928 D72 1.50011 0.00028 0.00000 -0.00281 -0.00344 1.49667 D73 -3.12577 -0.00008 0.00000 -0.00675 -0.00698 -3.13275 D74 0.00187 0.00030 0.00000 0.01513 0.01518 0.01705 D75 -2.06712 -0.00006 0.00000 -0.01464 -0.01499 -2.08212 D76 -0.40982 -0.00042 0.00000 -0.01857 -0.01854 -0.42836 D77 2.71782 -0.00004 0.00000 0.00330 0.00363 2.72145 D78 1.64919 -0.00058 0.00000 -0.01399 -0.01463 1.63456 D79 0.03201 -0.00009 0.00000 0.00785 0.00795 0.03996 D80 -3.11251 0.00007 0.00000 0.03019 0.03010 -3.08241 D81 -1.25255 0.00057 0.00000 0.00283 0.00339 -1.24915 D82 -0.02127 -0.00013 0.00000 -0.01403 -0.01416 -0.03542 D83 3.10935 0.00016 0.00000 0.00308 0.00332 3.11268 D84 0.14989 -0.00038 0.00000 -0.04916 -0.04949 0.10040 D85 -1.99652 -0.00032 0.00000 -0.05160 -0.05170 -2.04823 D86 2.25698 -0.00037 0.00000 -0.04976 -0.04993 2.20705 D87 -1.93447 -0.00039 0.00000 -0.04737 -0.04756 -1.98203 D88 2.20230 -0.00032 0.00000 -0.04981 -0.04977 2.15253 D89 0.17262 -0.00038 0.00000 -0.04797 -0.04800 0.12462 D90 2.31131 -0.00028 0.00000 -0.04390 -0.04417 2.26714 D91 0.16489 -0.00022 0.00000 -0.04634 -0.04638 0.11851 D92 -1.86479 -0.00028 0.00000 -0.04450 -0.04461 -1.90940 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.159838 0.001800 NO RMS Displacement 0.039333 0.001200 NO Predicted change in Energy=-6.550461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458822 -1.176230 1.431188 2 1 0 0.348737 -2.272621 1.389333 3 6 0 0.573379 1.519743 1.126656 4 1 0 0.563008 2.583604 0.838468 5 6 0 -0.543889 -0.408411 2.015089 6 1 0 -1.440900 -0.894029 2.426661 7 6 0 -0.477005 0.980665 1.872282 8 1 0 -1.325345 1.607159 2.187548 9 6 0 -0.115168 -0.728538 -0.588224 10 1 0 0.612385 -1.472436 -0.922072 11 6 0 -0.043240 0.671328 -0.756681 12 1 0 0.753843 1.220041 -1.262191 13 6 0 -1.558857 -1.076990 -0.481864 14 8 0 -2.186089 -2.118968 -0.377338 15 6 0 -1.439284 1.183457 -0.743679 16 8 0 -1.950009 2.286831 -0.854420 17 8 0 -2.323420 0.104233 -0.547436 18 6 0 1.846130 -0.641231 1.344988 19 1 0 2.351685 -0.872969 2.324690 20 1 0 2.424148 -1.181321 0.549545 21 6 0 1.905279 0.859813 1.098356 22 1 0 2.406551 1.063927 0.113988 23 1 0 2.549872 1.338433 1.887178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102698 0.000000 3 C 2.715536 3.808081 0.000000 4 H 3.807693 4.892064 1.102253 0.000000 5 C 1.391372 2.159544 2.399038 3.400267 0.000000 6 H 2.163227 2.485833 3.402004 4.316473 1.099929 7 C 2.392181 3.391011 1.396378 2.172514 1.397999 8 H 3.391547 4.300278 2.176761 2.517805 2.168626 9 C 2.146606 2.551495 2.910271 3.669558 2.657728 10 H 2.376794 2.460162 3.626560 4.421923 3.331071 11 C 2.907285 3.664131 2.155686 2.562974 3.016487 12 H 3.617104 4.403791 2.414327 2.511670 3.882851 13 C 2.782202 2.927427 3.725157 4.432329 2.777036 14 O 3.339921 3.093554 4.808002 5.581210 3.368461 15 C 3.728401 4.437480 2.768041 2.910803 3.308561 16 O 4.797839 5.577388 3.298572 3.044536 4.180381 17 O 3.646287 4.067054 3.632863 4.049627 3.161656 18 C 1.489388 2.214855 2.517413 3.507496 2.493077 19 H 2.115004 2.616432 3.212900 4.166068 2.948901 20 H 2.154026 2.490685 3.324778 4.209748 3.399184 21 C 2.519620 3.509933 1.486696 2.200157 2.906409 22 H 3.247610 4.122336 2.143311 2.496586 3.806188 23 H 3.302113 4.258233 2.125509 2.568632 3.555163 6 7 8 9 10 6 H 0.000000 7 C 2.179657 0.000000 8 H 2.515247 1.100713 0.000000 9 C 3.297648 3.017680 3.824254 0.000000 10 H 3.970460 3.874647 4.786277 1.092782 0.000000 11 C 3.812802 2.682403 3.344855 1.411799 2.247871 12 H 4.784748 3.375975 4.046428 2.237493 2.717559 13 C 2.916660 3.308528 3.792749 1.488949 2.250434 14 O 3.149316 4.193982 4.604731 2.503294 2.923388 15 C 3.790383 2.794702 2.963883 2.330917 3.360794 16 O 4.598103 3.363141 3.178951 3.539767 4.550003 17 O 3.258930 3.167399 3.276443 2.360413 3.353385 18 C 3.469652 2.881933 3.977866 2.755289 2.711565 19 H 3.794014 3.412055 4.437386 3.819855 3.731754 20 H 4.306356 3.852338 4.951502 2.819159 2.352210 21 C 4.004656 2.507756 3.490243 3.074023 3.345607 22 H 4.897441 3.378377 4.303697 3.172554 3.274995 23 H 4.604475 3.047984 3.896119 4.183589 4.421168 11 12 13 14 15 11 C 0.000000 12 H 1.091773 0.000000 13 C 2.330072 3.351693 0.000000 14 O 3.538567 4.535984 1.220682 0.000000 15 C 1.487072 2.253885 2.278698 3.405574 0.000000 16 O 2.501034 2.935154 3.406918 4.437839 1.220876 17 O 2.358941 3.350440 1.408596 2.233925 1.408876 18 C 3.116013 3.384495 3.888600 4.626975 4.299530 19 H 4.197066 4.449664 4.817750 5.426312 5.292941 20 H 3.350603 3.440763 4.115705 4.795058 4.710702 21 C 2.696927 2.650991 4.271831 5.271631 3.831963 22 H 2.629386 2.156313 4.545661 5.609329 3.942122 23 H 3.762877 3.627432 5.322432 6.285776 4.781087 16 17 18 19 20 16 O 0.000000 17 O 2.235488 0.000000 18 C 5.274619 4.639195 0.000000 19 H 6.212540 5.573207 1.126546 0.000000 20 H 5.756079 5.039387 1.121843 1.803183 0.000000 21 C 4.551149 4.600155 1.522320 2.169264 2.176384 22 H 4.627410 4.871460 2.176465 2.939691 2.287173 23 H 5.353947 5.585657 2.169860 2.262962 2.855561 21 22 23 21 C 0.000000 22 H 1.123352 0.000000 23 H 1.125530 1.800027 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 -1.277964 -1.363260 -0.292870 2 1 0 -1.137984 -2.450868 -0.176871 3 6 0 -1.275951 1.352179 -0.315729 4 1 0 -1.139892 2.441069 -0.211962 5 6 0 -0.746344 -0.718490 -1.405330 6 1 0 -0.186810 -1.291388 -2.159355 7 6 0 -0.759381 0.679311 -1.424907 8 1 0 -0.215562 1.223136 -2.212361 9 6 0 0.257798 -0.706308 1.055375 10 1 0 -0.170801 -1.370066 1.810293 11 6 0 0.253647 0.705482 1.058714 12 1 0 -0.173003 1.347406 1.831935 13 6 0 1.439704 -1.132697 0.256463 14 8 0 1.942423 -2.208155 -0.027665 15 6 0 1.424744 1.145951 0.255034 16 8 0 1.893310 2.229316 -0.056904 17 8 0 2.099145 0.010524 -0.235802 18 6 0 -2.426524 -0.756913 0.436123 19 1 0 -3.364715 -1.079332 -0.097683 20 1 0 -2.490712 -1.170730 1.476876 21 6 0 -2.381124 0.763911 0.486018 22 1 0 -2.297567 1.107021 1.552420 23 1 0 -3.353618 1.175270 0.096331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626738 0.8834142 0.6640689 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 470.7340370475 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007336 -0.004367 -0.004822 Ang= 1.12 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) = -0.505889025153E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.001305151 -0.002183077 -0.000482146 2 1 0.000745328 -0.000210071 -0.000329523 3 6 -0.003888195 -0.001064889 0.001029951 4 1 -0.001217685 0.000446882 0.000539398 5 6 -0.000080869 0.003339898 0.002407352 6 1 -0.000868336 0.001115531 0.001065344 7 6 0.001600955 0.000217510 -0.000292704 8 1 0.000594827 0.000641788 0.000199681 9 6 0.000683070 0.001578657 0.000586979 10 1 0.000273837 0.001336740 -0.001695096 11 6 -0.000288413 -0.003564499 -0.000055424 12 1 -0.000199504 0.000229657 -0.000780146 13 6 -0.000638866 -0.000179334 -0.002198154 14 8 -0.000104812 -0.000485915 0.000847895 15 6 -0.000689398 0.000734711 -0.000344165 16 8 -0.000382165 0.000023375 -0.000466095 17 8 -0.000614363 -0.000033228 -0.001333452 18 6 0.000477435 -0.000420194 0.000169947 19 1 0.000356534 -0.000163608 -0.000209109 20 1 -0.000413154 -0.000200348 -0.000282961 21 6 0.002602112 -0.001352232 0.000804362 22 1 0.000966300 0.000174273 0.000425293 23 1 -0.000219786 0.000018374 0.000392771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888195 RMS 0.001162382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552778 RMS 0.000714948 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 20 21 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 --- -0.19816 0.00032 0.00486 0.00524 0.00984 Eigenvalues --- 0.01335 0.01516 0.01659 0.01887 0.02260 Eigenvalues --- 0.02386 0.02610 0.02844 0.02952 0.03484 Eigenvalues --- 0.03538 0.03629 0.03717 0.03922 0.04006 Eigenvalues --- 0.04130 0.04608 0.04901 0.05330 0.05634 Eigenvalues --- 0.06016 0.06492 0.06859 0.07353 0.07523 Eigenvalues --- 0.07762 0.08022 0.09047 0.09405 0.10381 Eigenvalues --- 0.11217 0.11792 0.14809 0.15821 0.18870 Eigenvalues --- 0.23614 0.27204 0.27787 0.30195 0.31449 Eigenvalues --- 0.31916 0.32237 0.32255 0.32344 0.32895 Eigenvalues --- 0.33101 0.34930 0.35280 0.36548 0.36930 Eigenvalues --- 0.37168 0.39444 0.42556 0.43577 0.54048 Eigenvalues --- 0.68455 1.18339 1.19186 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.52031 -0.28161 -0.25084 0.22331 -0.18016 D42 D39 D30 D60 R6 1 0.17410 0.14928 -0.14361 -0.14127 0.13120 RFO step: Lambda0=5.420723420D-05 Lambda=-1.24842155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952848 RMS(Int)= 0.00158975 Iteration 2 RMS(Cart)= 0.00183391 RMS(Int)= 0.00044855 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00044855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08380 0.00015 0.00000 -0.00151 -0.00151 2.08229 R2 2.62931 0.00351 0.00000 0.01679 0.01677 2.64608 R3 4.05650 0.00212 0.00000 0.02665 0.02643 4.08292 R4 2.81454 0.00004 0.00000 -0.00253 -0.00262 2.81191 R5 2.08296 0.00030 0.00000 0.00167 0.00167 2.08462 R6 2.63877 -0.00313 0.00000 -0.00989 -0.00972 2.62905 R7 2.80945 0.00355 0.00000 0.02131 0.02121 2.83066 R8 2.07856 0.00041 0.00000 -0.00076 -0.00045 2.07811 R9 2.64183 -0.00114 0.00000 -0.00598 -0.00540 2.63644 R10 5.51169 0.00110 0.00000 0.17626 0.17607 5.68776 R11 2.08005 -0.00004 0.00000 0.00035 0.00035 2.08040 R12 5.28122 0.00268 0.00000 0.01677 0.01726 5.29848 R13 2.06506 -0.00021 0.00000 0.00089 0.00089 2.06595 R14 2.66791 -0.00228 0.00000 -0.01375 -0.01403 2.65388 R15 2.81371 0.00123 0.00000 0.00108 0.00105 2.81476 R16 2.06315 0.00033 0.00000 0.00552 0.00552 2.06867 R17 2.81016 0.00040 0.00000 0.01057 0.01028 2.82044 R18 2.30675 0.00054 0.00000 -0.00004 -0.00004 2.30672 R19 2.66186 0.00017 0.00000 -0.00083 -0.00082 2.66104 R20 2.30712 0.00022 0.00000 -0.00044 -0.00044 2.30668 R21 2.66239 -0.00009 0.00000 -0.00329 -0.00339 2.65900 R22 2.12886 0.00001 0.00000 0.00037 0.00037 2.12923 R23 2.11998 0.00008 0.00000 0.00077 0.00077 2.12074 R24 2.87677 -0.00015 0.00000 0.00132 0.00108 2.87785 R25 2.12283 0.00009 0.00000 -0.00283 -0.00283 2.11999 R26 2.12694 0.00016 0.00000 0.00092 0.00092 2.12787 A1 2.08595 0.00089 0.00000 0.01323 0.01314 2.09909 A2 1.71627 -0.00052 0.00000 -0.01644 -0.01641 1.69986 A3 2.03526 -0.00057 0.00000 -0.01511 -0.01495 2.02032 A4 1.65791 -0.00052 0.00000 -0.00327 -0.00335 1.65456 A5 2.09132 -0.00049 0.00000 0.01247 0.01200 2.10332 A6 1.69079 0.00147 0.00000 -0.00673 -0.00677 1.68402 A7 2.10034 -0.00179 0.00000 -0.03233 -0.03168 2.06866 A8 2.01738 0.00109 0.00000 0.03369 0.03378 2.05115 A9 2.10912 0.00056 0.00000 -0.01551 -0.01718 2.09194 A10 2.09567 0.00011 0.00000 0.01469 0.01389 2.10956 A11 2.06119 0.00010 0.00000 -0.00562 -0.00640 2.05479 A12 2.11288 -0.00025 0.00000 -0.00452 -0.00335 2.10953 A13 1.25301 0.00052 0.00000 -0.04025 -0.04041 1.21261 A14 2.06477 0.00016 0.00000 0.00261 0.00229 2.06705 A15 2.10943 -0.00037 0.00000 0.00412 0.00440 2.11382 A16 1.29862 0.00122 0.00000 -0.02602 -0.02609 1.27253 A17 2.09371 0.00032 0.00000 -0.00383 -0.00393 2.08978 A18 1.72262 -0.00052 0.00000 0.03695 0.03685 1.75948 A19 1.53221 -0.00018 0.00000 0.00632 0.00655 1.53876 A20 1.53819 0.00024 0.00000 -0.01335 -0.01374 1.52446 A21 1.88118 0.00060 0.00000 -0.01124 -0.01154 1.86964 A22 1.71455 -0.00009 0.00000 0.04005 0.03999 1.75454 A23 2.22007 -0.00053 0.00000 -0.01568 -0.01588 2.20419 A24 2.10372 0.00043 0.00000 0.01483 0.01512 2.11884 A25 1.86499 -0.00023 0.00000 -0.00312 -0.00319 1.86180 A26 2.20283 -0.00010 0.00000 0.00945 0.00906 2.21189 A27 1.86775 0.00071 0.00000 0.00460 0.00472 1.87247 A28 2.11338 -0.00060 0.00000 -0.02626 -0.02621 2.08717 A29 1.58814 0.00032 0.00000 -0.03051 -0.03072 1.55741 A30 1.55973 -0.00001 0.00000 0.00732 0.00787 1.56760 A31 1.58657 -0.00038 0.00000 0.03456 0.03397 1.62053 A32 2.35195 0.00007 0.00000 -0.00109 -0.00088 2.35107 A33 1.90362 0.00002 0.00000 0.00439 0.00437 1.90799 A34 2.02740 -0.00008 0.00000 -0.00341 -0.00361 2.02379 A35 1.22382 0.00047 0.00000 -0.00262 -0.00294 1.22089 A36 1.86975 0.00000 0.00000 0.01066 0.01095 1.88071 A37 1.60091 0.00025 0.00000 -0.00527 -0.00545 1.59546 A38 2.35064 0.00029 0.00000 -0.00005 -0.00014 2.35050 A39 1.90344 -0.00012 0.00000 -0.00391 -0.00388 1.89956 A40 2.02908 -0.00016 0.00000 0.00401 0.00404 2.03312 A41 1.88413 -0.00037 0.00000 -0.00194 -0.00201 1.88212 A42 1.86898 0.00004 0.00000 0.00131 0.00192 1.87090 A43 1.92627 -0.00007 0.00000 -0.00316 -0.00242 1.92385 A44 1.98205 -0.00023 0.00000 0.00180 -0.00043 1.98161 A45 1.86123 -0.00005 0.00000 -0.00237 -0.00271 1.85852 A46 1.90317 -0.00011 0.00000 0.00004 0.00051 1.90368 A47 1.91751 0.00042 0.00000 0.00212 0.00296 1.92047 A48 1.98209 -0.00040 0.00000 -0.00290 -0.00515 1.97693 A49 1.91324 0.00045 0.00000 0.00867 0.00934 1.92258 A50 1.88701 0.00005 0.00000 -0.01145 -0.01074 1.87628 A51 1.91608 -0.00013 0.00000 0.00463 0.00542 1.92151 A52 1.90499 0.00025 0.00000 0.00134 0.00170 1.90669 A53 1.85596 -0.00021 0.00000 -0.00042 -0.00069 1.85527 D1 -0.00517 0.00013 0.00000 0.06077 0.06130 0.05613 D2 -2.97318 0.00040 0.00000 0.03222 0.03257 -2.94061 D3 1.78401 -0.00060 0.00000 0.04243 0.04279 1.82680 D4 -1.18400 -0.00033 0.00000 0.01389 0.01406 -1.16994 D5 -2.73867 0.00071 0.00000 0.03508 0.03517 -2.70350 D6 0.57650 0.00098 0.00000 0.00654 0.00644 0.58295 D7 -0.89673 -0.00008 0.00000 0.02888 0.02905 -0.86768 D8 3.14075 0.00028 0.00000 0.05325 0.05329 -3.08914 D9 1.20798 0.00039 0.00000 0.04381 0.04420 1.25218 D10 -3.00576 -0.00078 0.00000 0.01912 0.01928 -2.98647 D11 1.03172 -0.00043 0.00000 0.04348 0.04353 1.07525 D12 -0.90105 -0.00031 0.00000 0.03404 0.03444 -0.86661 D13 1.16752 -0.00044 0.00000 0.00817 0.00882 1.17634 D14 -1.07818 -0.00009 0.00000 0.03253 0.03306 -1.04512 D15 -3.01096 0.00003 0.00000 0.02309 0.02397 -2.98698 D16 -1.26373 0.00024 0.00000 0.04772 0.04779 -1.21594 D17 0.75563 0.00016 0.00000 0.04400 0.04440 0.80003 D18 2.91761 0.00049 0.00000 0.04567 0.04610 2.96371 D19 1.48128 0.00000 0.00000 0.07890 0.07886 1.56013 D20 -2.78255 -0.00007 0.00000 0.07518 0.07547 -2.70709 D21 -0.62057 0.00025 0.00000 0.07685 0.07717 -0.54340 D22 -3.06016 0.00017 0.00000 0.07377 0.07341 -2.98675 D23 -1.04080 0.00010 0.00000 0.07005 0.07001 -0.97079 D24 1.12118 0.00042 0.00000 0.07172 0.07172 1.19290 D25 2.94865 0.00032 0.00000 0.00442 0.00404 2.95269 D26 -0.00590 -0.00044 0.00000 -0.01276 -0.01308 -0.01898 D27 1.34980 0.00031 0.00000 -0.02416 -0.02462 1.32519 D28 -0.56282 0.00012 0.00000 -0.03337 -0.03267 -0.59549 D29 2.76581 -0.00064 0.00000 -0.05055 -0.04979 2.71602 D30 -2.16167 0.00012 0.00000 -0.06195 -0.06133 -2.22300 D31 -3.02405 0.00003 0.00000 0.06419 0.06366 -2.96040 D32 -0.87387 -0.00008 0.00000 0.07469 0.07412 -0.79975 D33 1.14239 -0.00006 0.00000 0.07249 0.07229 1.21467 D34 0.47075 0.00080 0.00000 0.11305 0.11304 0.58380 D35 2.62094 0.00069 0.00000 0.12355 0.12350 2.74444 D36 -1.64599 0.00071 0.00000 0.12135 0.12167 -1.52432 D37 -1.23951 0.00051 0.00000 -0.04552 -0.04560 -1.28511 D38 1.72328 0.00027 0.00000 -0.01615 -0.01620 1.70708 D39 0.02540 -0.00084 0.00000 -0.02406 -0.02405 0.00134 D40 2.98169 -0.00017 0.00000 -0.00617 -0.00626 2.97542 D41 1.36772 0.00028 0.00000 -0.03443 -0.03468 1.33304 D42 -2.94082 -0.00061 0.00000 -0.05490 -0.05458 -2.99540 D43 0.01546 0.00007 0.00000 -0.03700 -0.03679 -0.02132 D44 -1.59850 0.00052 0.00000 -0.06527 -0.06520 -1.66370 D45 0.27007 -0.00057 0.00000 0.03533 0.03453 0.30460 D46 2.62196 -0.00050 0.00000 0.03429 0.03386 2.65582 D47 -1.63393 -0.00058 0.00000 0.03081 0.03079 -1.60314 D48 0.73933 0.00059 0.00000 0.03186 0.03125 0.77058 D49 -1.56701 0.00024 0.00000 0.03437 0.03393 -1.53309 D50 2.65332 0.00032 0.00000 0.02990 0.02944 2.68276 D51 -1.30414 0.00026 0.00000 0.03860 0.03892 -1.26522 D52 2.67270 -0.00009 0.00000 0.04111 0.04160 2.71430 D53 0.60985 -0.00001 0.00000 0.03664 0.03711 0.64697 D54 2.88501 -0.00001 0.00000 0.03988 0.03960 2.92461 D55 0.57867 -0.00036 0.00000 0.04239 0.04228 0.62095 D56 -1.48418 -0.00028 0.00000 0.03793 0.03780 -1.44639 D57 1.78691 0.00045 0.00000 -0.00321 -0.00293 1.78398 D58 -1.82078 0.00034 0.00000 -0.03757 -0.03722 -1.85800 D59 0.01425 -0.00011 0.00000 0.03177 0.03207 0.04632 D60 2.68975 -0.00022 0.00000 -0.00260 -0.00222 2.68753 D61 -2.66827 0.00050 0.00000 0.03601 0.03601 -2.63226 D62 0.00723 0.00039 0.00000 0.00165 0.00172 0.00895 D63 0.32309 0.00075 0.00000 -0.02493 -0.02443 0.29866 D64 -1.24932 0.00045 0.00000 -0.00498 -0.00507 -1.25439 D65 1.91657 0.00046 0.00000 0.00119 0.00090 1.91747 D66 1.94104 0.00105 0.00000 -0.01412 -0.01331 1.92773 D67 0.36863 0.00075 0.00000 0.00584 0.00604 0.37468 D68 -2.74866 0.00076 0.00000 0.01201 0.01201 -2.73665 D69 -1.62276 0.00020 0.00000 -0.02726 -0.02651 -1.64927 D70 3.08802 -0.00010 0.00000 -0.00730 -0.00715 3.08087 D71 -0.02928 -0.00009 0.00000 -0.00113 -0.00118 -0.03046 D72 1.49667 -0.00006 0.00000 -0.00713 -0.00754 1.48913 D73 -3.13275 0.00032 0.00000 0.00564 0.00537 -3.12738 D74 0.01705 -0.00057 0.00000 -0.00173 -0.00181 0.01524 D75 -2.08212 -0.00003 0.00000 -0.02842 -0.02834 -2.11046 D76 -0.42836 0.00035 0.00000 -0.01565 -0.01543 -0.44379 D77 2.72145 -0.00054 0.00000 -0.02302 -0.02261 2.69884 D78 1.63456 -0.00007 0.00000 -0.02014 -0.02047 1.61408 D79 0.03996 -0.00027 0.00000 0.00008 0.00008 0.04004 D80 -3.08241 -0.00027 0.00000 0.00495 0.00478 -3.07763 D81 -1.24915 -0.00008 0.00000 0.00544 0.00587 -1.24329 D82 -0.03542 0.00052 0.00000 0.00115 0.00119 -0.03423 D83 3.11268 -0.00019 0.00000 -0.00468 -0.00450 3.10818 D84 0.10040 -0.00028 0.00000 -0.12650 -0.12660 -0.02619 D85 -2.04823 -0.00049 0.00000 -0.13922 -0.13920 -2.18743 D86 2.20705 -0.00030 0.00000 -0.14208 -0.14243 2.06462 D87 -1.98203 -0.00011 0.00000 -0.12934 -0.12910 -2.11113 D88 2.15253 -0.00032 0.00000 -0.14206 -0.14171 2.01082 D89 0.12462 -0.00013 0.00000 -0.14492 -0.14494 -0.02031 D90 2.26714 -0.00022 0.00000 -0.12770 -0.12781 2.13933 D91 0.11851 -0.00043 0.00000 -0.14042 -0.14041 -0.02191 D92 -1.90940 -0.00024 0.00000 -0.14328 -0.14364 -2.05304 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.214721 0.001800 NO RMS Displacement 0.049605 0.001200 NO Predicted change in Energy=-8.254770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483211 -1.176106 1.446285 2 1 0 0.392295 -2.273175 1.397716 3 6 0 0.551677 1.510458 1.103785 4 1 0 0.491643 2.571390 0.807604 5 6 0 -0.525852 -0.409956 2.042523 6 1 0 -1.394339 -0.890794 2.515643 7 6 0 -0.483279 0.972843 1.862316 8 1 0 -1.337306 1.591290 2.178761 9 6 0 -0.142760 -0.755286 -0.578368 10 1 0 0.577578 -1.510459 -0.903996 11 6 0 -0.033831 0.632384 -0.764846 12 1 0 0.763827 1.160895 -1.296605 13 6 0 -1.597460 -1.060721 -0.482514 14 8 0 -2.254908 -2.083682 -0.376078 15 6 0 -1.418680 1.188917 -0.772038 16 8 0 -1.894454 2.304792 -0.907787 17 8 0 -2.331886 0.137493 -0.570949 18 6 0 1.862797 -0.635039 1.311617 19 1 0 2.423588 -0.915905 2.247658 20 1 0 2.394495 -1.135683 0.459503 21 6 0 1.908763 0.877324 1.138859 22 1 0 2.482934 1.142129 0.212168 23 1 0 2.472583 1.332382 2.000803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101901 0.000000 3 C 2.709173 3.798378 0.000000 4 H 3.801541 4.881385 1.103134 0.000000 5 C 1.400248 2.174938 2.393802 3.383600 0.000000 6 H 2.179478 2.520476 3.397989 4.296632 1.099689 7 C 2.392732 3.393983 1.391234 2.149010 1.395142 8 H 3.392533 4.305304 2.174940 2.487112 2.163794 9 C 2.160589 2.548564 2.906110 3.659257 2.671157 10 H 2.375819 2.431861 3.627367 4.427014 3.333263 11 C 2.902942 3.646990 2.146070 2.551170 3.034779 12 H 3.614383 4.380667 2.434970 2.547799 3.909044 13 C 2.839502 2.994067 3.707573 4.384175 2.819158 14 O 3.412037 3.192168 4.794242 5.533023 3.411836 15 C 3.759186 4.469177 2.739418 2.838281 3.357870 16 O 4.828208 5.612695 3.265110 2.950779 4.236420 17 O 3.703990 4.136197 3.606204 3.974492 3.223615 18 C 1.488000 2.203016 2.522972 3.523532 2.508093 19 H 2.115412 2.586646 3.271044 4.238796 2.999543 20 H 2.151366 2.486551 3.288333 4.181436 3.400155 21 C 2.518587 3.506041 1.497922 2.233342 2.898456 22 H 3.300931 4.176194 2.158796 2.522414 3.848631 23 H 3.249246 4.206109 2.127494 2.623544 3.468154 6 7 8 9 10 6 H 0.000000 7 C 2.174859 0.000000 8 H 2.505491 1.100898 0.000000 9 C 3.340316 3.009871 3.812495 0.000000 10 H 3.995794 3.865836 4.773994 1.093255 0.000000 11 C 3.864281 2.686987 3.359073 1.404375 2.232703 12 H 4.837390 3.401385 4.083892 2.238194 2.706466 13 C 3.009830 3.297728 3.766062 1.489507 2.260687 14 O 3.244320 4.182275 4.568874 2.503343 2.937731 15 C 3.890326 2.803834 2.979218 2.333539 3.359924 16 O 4.709751 3.382155 3.216563 3.541331 4.546108 17 O 3.385767 3.167955 3.265520 2.364187 3.360305 18 C 3.481956 2.897003 3.993637 2.758398 2.706859 19 H 3.827403 3.487941 4.520520 3.820780 3.700564 20 H 4.317747 3.833451 4.931386 2.767587 2.302340 21 C 3.991523 2.500875 3.482543 3.134171 3.412743 22 H 4.946920 3.398539 4.320124 3.334576 3.451438 23 H 4.490062 2.980867 3.822821 4.224985 4.484489 11 12 13 14 15 11 C 0.000000 12 H 1.094691 0.000000 13 C 2.321907 3.342753 0.000000 14 O 3.530063 4.526302 1.220662 0.000000 15 C 1.492511 2.244838 2.275226 3.400877 0.000000 16 O 2.505853 2.919955 3.405252 4.435239 1.220641 17 O 2.358723 3.340265 1.408161 2.231035 1.407080 18 C 3.084681 3.352005 3.920904 4.679997 4.293777 19 H 4.184649 4.430542 4.862473 5.489628 5.320889 20 H 3.243741 3.319226 4.102282 4.818074 4.632576 21 C 2.730890 2.706063 4.321859 5.329047 3.849740 22 H 2.747454 2.287374 4.688789 5.761860 4.024108 23 H 3.797489 3.717816 5.334703 6.298272 4.780289 16 17 18 19 20 16 O 0.000000 17 O 2.236514 0.000000 18 C 5.261681 4.662212 0.000000 19 H 6.243012 5.627497 1.126741 0.000000 20 H 5.665812 5.002148 1.122250 1.801846 0.000000 21 C 4.548723 4.631835 1.522892 2.170288 2.179371 22 H 4.665577 4.980468 2.179836 2.895210 2.292907 23 H 5.336336 5.578942 2.171996 2.262329 2.910850 21 22 23 21 C 0.000000 22 H 1.121852 0.000000 23 H 1.126019 1.798755 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 -1.317798 -1.369381 -0.262901 2 1 0 -1.193844 -2.453660 -0.110719 3 6 0 -1.246692 1.338037 -0.329621 4 1 0 -1.059682 2.423385 -0.266758 5 6 0 -0.791035 -0.752031 -1.403995 6 1 0 -0.294541 -1.343317 -2.187060 7 6 0 -0.758589 0.642468 -1.431198 8 1 0 -0.212760 1.160383 -2.234821 9 6 0 0.275105 -0.721110 1.044979 10 1 0 -0.149761 -1.381146 1.805931 11 6 0 0.254445 0.683060 1.057177 12 1 0 -0.151865 1.325034 1.845296 13 6 0 1.465133 -1.124075 0.244927 14 8 0 1.986656 -2.189995 -0.041160 15 6 0 1.423027 1.150739 0.255128 16 8 0 1.877110 2.243891 -0.042852 17 8 0 2.112185 0.028567 -0.240518 18 6 0 -2.428098 -0.732695 0.496053 19 1 0 -3.393234 -1.101360 0.046450 20 1 0 -2.419589 -1.082184 1.562463 21 6 0 -2.404962 0.789185 0.445583 22 1 0 -2.407844 1.209409 1.485753 23 1 0 -3.347692 1.158575 -0.047093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641066 0.8730183 0.6590301 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 469.9586639186 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004497 -0.002091 -0.000860 Ang= 0.58 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) = -0.506025665459E-01 A.U. after 15 cycles NFock= 14 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 -0.007172128 0.001523155 0.000481772 2 1 -0.000749730 -0.000388791 0.001345153 3 6 0.006483406 -0.000049206 -0.002457535 4 1 0.002816829 -0.000410691 -0.000923778 5 6 0.007809531 -0.003801229 -0.000229406 6 1 -0.000434271 -0.000147184 -0.000817862 7 6 -0.003526997 -0.002731964 0.004772117 8 1 0.000249698 0.000902012 -0.000338025 9 6 0.001511762 -0.003790551 0.002035227 10 1 -0.001279160 -0.000001318 -0.001568626 11 6 -0.000673077 0.009425655 -0.001369567 12 1 0.000457611 -0.001224330 0.001945186 13 6 -0.000241029 -0.003178580 -0.001136190 14 8 0.000097838 -0.000722037 0.001017931 15 6 0.001753851 -0.000605604 -0.000685575 16 8 -0.000294165 0.000109282 -0.000195767 17 8 -0.000717873 0.000145177 -0.001107907 18 6 -0.000059888 0.001803340 0.000513204 19 1 0.000234376 0.000121326 -0.000287530 20 1 -0.000374686 0.000018780 -0.000283089 21 6 -0.004835963 0.003200089 -0.000381449 22 1 -0.000598857 -0.000046103 -0.000345766 23 1 -0.000457078 -0.000151229 0.000017483 ------------------------------------------------------------------- Cartesian Forces: Max 0.009425655 RMS 0.002444605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007028423 RMS 0.001163265 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 20 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 --- -0.19826 -0.00013 0.00327 0.00539 0.00959 Eigenvalues --- 0.01367 0.01556 0.01658 0.01891 0.02253 Eigenvalues --- 0.02395 0.02622 0.02864 0.02954 0.03487 Eigenvalues --- 0.03524 0.03670 0.03737 0.03920 0.03986 Eigenvalues --- 0.04128 0.04628 0.04926 0.05371 0.05632 Eigenvalues --- 0.06020 0.06649 0.06888 0.07359 0.07542 Eigenvalues --- 0.07882 0.08136 0.09060 0.09347 0.10361 Eigenvalues --- 0.11201 0.11777 0.14817 0.15916 0.18842 Eigenvalues --- 0.23628 0.27192 0.27833 0.30190 0.31390 Eigenvalues --- 0.31896 0.32240 0.32262 0.32344 0.32842 Eigenvalues --- 0.33134 0.34918 0.35232 0.36545 0.36949 Eigenvalues --- 0.37185 0.39530 0.42718 0.43563 0.54056 Eigenvalues --- 0.68448 1.18338 1.19186 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51806 -0.28414 -0.24629 0.22173 -0.17944 D42 D39 D30 D60 R6 1 0.17260 0.14898 -0.14625 -0.13882 0.12942 RFO step: Lambda0=3.308815696D-05 Lambda=-1.62809716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.04978997 RMS(Int)= 0.00262280 Iteration 2 RMS(Cart)= 0.00328911 RMS(Int)= 0.00047758 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00047757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08229 0.00039 0.00000 0.00159 0.00159 2.08389 R2 2.64608 -0.00678 0.00000 -0.02932 -0.02969 2.61639 R3 4.08292 -0.00066 0.00000 0.05901 0.05901 4.14193 R4 2.81191 0.00093 0.00000 0.00661 0.00649 2.81840 R5 2.08462 -0.00030 0.00000 -0.00166 -0.00166 2.08296 R6 2.62905 0.00511 0.00000 0.02455 0.02457 2.65362 R7 2.83066 -0.00703 0.00000 -0.02222 -0.02214 2.80852 R8 2.07811 0.00017 0.00000 0.00259 0.00255 2.08066 R9 2.63644 0.00144 0.00000 0.00783 0.00792 2.64436 R10 5.68776 0.00074 0.00000 0.23010 0.23006 5.91782 R11 2.08040 0.00022 0.00000 -0.00229 -0.00229 2.07811 R12 5.29848 0.00068 0.00000 0.05982 0.06004 5.35852 R13 2.06595 -0.00037 0.00000 -0.00375 -0.00375 2.06220 R14 2.65388 0.00525 0.00000 0.01238 0.01217 2.66606 R15 2.81476 -0.00024 0.00000 -0.00639 -0.00609 2.80867 R16 2.06867 -0.00120 0.00000 -0.00391 -0.00391 2.06476 R17 2.82044 -0.00150 0.00000 -0.00771 -0.00802 2.81241 R18 2.30672 0.00064 0.00000 -0.00026 -0.00026 2.30645 R19 2.66104 0.00147 0.00000 -0.00029 -0.00006 2.66098 R20 2.30668 0.00024 0.00000 0.00034 0.00034 2.30701 R21 2.65900 0.00192 0.00000 -0.00013 -0.00006 2.65894 R22 2.12923 -0.00015 0.00000 -0.00206 -0.00206 2.12717 R23 2.12074 0.00003 0.00000 0.00178 0.00178 2.12252 R24 2.87785 -0.00002 0.00000 -0.00383 -0.00391 2.87394 R25 2.11999 -0.00003 0.00000 -0.00080 -0.00080 2.11920 R26 2.12787 -0.00028 0.00000 0.00203 0.00203 2.12990 A1 2.09909 -0.00020 0.00000 -0.01140 -0.01168 2.08742 A2 1.69986 0.00045 0.00000 0.02079 0.02131 1.72117 A3 2.02032 0.00089 0.00000 0.01550 0.01629 2.03661 A4 1.65456 0.00138 0.00000 0.00878 0.00867 1.66323 A5 2.10332 -0.00076 0.00000 0.00347 0.00270 2.10602 A6 1.68402 -0.00172 0.00000 -0.05086 -0.05087 1.63315 A7 2.06866 0.00348 0.00000 0.04877 0.04897 2.11762 A8 2.05115 -0.00245 0.00000 -0.03321 -0.03238 2.01877 A9 2.09194 -0.00098 0.00000 -0.02150 -0.02250 2.06943 A10 2.10956 -0.00060 0.00000 -0.00753 -0.00786 2.10170 A11 2.05479 0.00079 0.00000 0.02043 0.02002 2.07481 A12 2.10953 -0.00024 0.00000 -0.01116 -0.01049 2.09904 A13 1.21261 0.00022 0.00000 -0.02428 -0.02486 1.18775 A14 2.06705 -0.00051 0.00000 -0.01581 -0.01618 2.05087 A15 2.11382 0.00004 0.00000 -0.00449 -0.00418 2.10965 A16 1.27253 -0.00091 0.00000 -0.03389 -0.03375 1.23878 A17 2.08978 0.00040 0.00000 0.01896 0.01900 2.10878 A18 1.75948 0.00025 0.00000 0.01487 0.01434 1.77382 A19 1.53876 0.00024 0.00000 0.00810 0.00814 1.54690 A20 1.52446 0.00087 0.00000 -0.04707 -0.04664 1.47782 A21 1.86964 -0.00087 0.00000 -0.01636 -0.01645 1.85319 A22 1.75454 -0.00043 0.00000 0.03638 0.03660 1.79114 A23 2.20419 0.00018 0.00000 0.03119 0.03035 2.23454 A24 2.11884 -0.00097 0.00000 -0.02146 -0.02087 2.09797 A25 1.86180 0.00087 0.00000 0.00506 0.00485 1.86665 A26 2.21189 -0.00046 0.00000 -0.03142 -0.03143 2.18046 A27 1.87247 -0.00116 0.00000 -0.00820 -0.00793 1.86454 A28 2.08717 0.00158 0.00000 0.03328 0.03309 2.12026 A29 1.55741 -0.00091 0.00000 -0.04777 -0.04752 1.50989 A30 1.56760 0.00024 0.00000 0.03951 0.03964 1.60724 A31 1.62053 0.00050 0.00000 0.01679 0.01621 1.63674 A32 2.35107 0.00012 0.00000 0.00107 0.00133 2.35240 A33 1.90799 -0.00107 0.00000 -0.00300 -0.00303 1.90496 A34 2.02379 0.00095 0.00000 0.00172 0.00145 2.02524 A35 1.22089 -0.00081 0.00000 -0.00659 -0.00700 1.21388 A36 1.88071 0.00051 0.00000 -0.01354 -0.01330 1.86740 A37 1.59546 0.00013 0.00000 0.02135 0.02146 1.61691 A38 2.35050 -0.00051 0.00000 -0.00109 -0.00129 2.34921 A39 1.89956 0.00061 0.00000 0.00584 0.00586 1.90542 A40 2.03312 -0.00010 0.00000 -0.00476 -0.00459 2.02853 A41 1.88212 0.00076 0.00000 0.00020 0.00008 1.88219 A42 1.87090 -0.00007 0.00000 0.01282 0.01327 1.88417 A43 1.92385 -0.00051 0.00000 -0.00950 -0.00841 1.91544 A44 1.98161 0.00101 0.00000 0.00466 0.00210 1.98371 A45 1.85852 0.00020 0.00000 -0.00465 -0.00500 1.85353 A46 1.90368 -0.00022 0.00000 -0.00088 0.00008 1.90376 A47 1.92047 -0.00045 0.00000 -0.00256 -0.00210 1.91836 A48 1.97693 0.00045 0.00000 0.00395 0.00145 1.97838 A49 1.92258 -0.00062 0.00000 0.00805 0.00856 1.93115 A50 1.87628 -0.00004 0.00000 -0.01199 -0.01102 1.86525 A51 1.92151 0.00010 0.00000 0.00222 0.00293 1.92444 A52 1.90669 -0.00025 0.00000 -0.00978 -0.00920 1.89749 A53 1.85527 0.00035 0.00000 0.00723 0.00695 1.86222 D1 0.05613 -0.00121 0.00000 0.00665 0.00656 0.06269 D2 -2.94061 -0.00077 0.00000 -0.00597 -0.00624 -2.94685 D3 1.82680 0.00012 0.00000 0.03415 0.03433 1.86114 D4 -1.16994 0.00056 0.00000 0.02153 0.02154 -1.14840 D5 -2.70350 -0.00121 0.00000 -0.01963 -0.01968 -2.72318 D6 0.58295 -0.00076 0.00000 -0.03225 -0.03248 0.55046 D7 -0.86768 -0.00016 0.00000 0.01133 0.01203 -0.85566 D8 -3.08914 -0.00050 0.00000 -0.00233 -0.00250 -3.09164 D9 1.25218 -0.00100 0.00000 -0.01730 -0.01700 1.23518 D10 -2.98647 -0.00032 0.00000 0.01752 0.01812 -2.96836 D11 1.07525 -0.00066 0.00000 0.00387 0.00359 1.07884 D12 -0.86661 -0.00116 0.00000 -0.01111 -0.01091 -0.87753 D13 1.17634 0.00049 0.00000 0.02090 0.02201 1.19835 D14 -1.04512 0.00015 0.00000 0.00725 0.00748 -1.03764 D15 -2.98698 -0.00035 0.00000 -0.00772 -0.00702 -2.99401 D16 -1.21594 0.00002 0.00000 0.09308 0.09274 -1.12320 D17 0.80003 -0.00004 0.00000 0.08976 0.08975 0.88978 D18 2.96371 -0.00028 0.00000 0.08248 0.08205 3.04577 D19 1.56013 -0.00020 0.00000 0.11271 0.11249 1.67262 D20 -2.70709 -0.00026 0.00000 0.10939 0.10950 -2.59759 D21 -0.54340 -0.00050 0.00000 0.10211 0.10180 -0.44160 D22 -2.98675 0.00021 0.00000 0.09246 0.09202 -2.89473 D23 -0.97079 0.00014 0.00000 0.08915 0.08904 -0.88175 D24 1.19290 -0.00010 0.00000 0.08187 0.08134 1.27424 D25 2.95269 0.00013 0.00000 -0.00761 -0.00698 2.94572 D26 -0.01898 0.00052 0.00000 -0.00041 -0.00004 -0.01903 D27 1.32519 0.00018 0.00000 -0.01161 -0.01123 1.31395 D28 -0.59549 -0.00029 0.00000 -0.03120 -0.03060 -0.62609 D29 2.71602 0.00010 0.00000 -0.02400 -0.02367 2.69235 D30 -2.22300 -0.00024 0.00000 -0.03520 -0.03486 -2.25786 D31 -2.96040 0.00028 0.00000 0.09762 0.09816 -2.86224 D32 -0.79975 0.00028 0.00000 0.10956 0.10971 -0.69004 D33 1.21467 0.00034 0.00000 0.11568 0.11625 1.33092 D34 0.58380 -0.00065 0.00000 0.10229 0.10190 0.68569 D35 2.74444 -0.00066 0.00000 0.11423 0.11346 2.85790 D36 -1.52432 -0.00059 0.00000 0.12035 0.11999 -1.40433 D37 -1.28511 0.00041 0.00000 -0.02011 -0.01954 -1.30465 D38 1.70708 0.00004 0.00000 -0.00447 -0.00403 1.70305 D39 0.00134 0.00013 0.00000 -0.00545 -0.00530 -0.00396 D40 2.97542 -0.00029 0.00000 -0.01484 -0.01454 2.96088 D41 1.33304 -0.00081 0.00000 -0.03748 -0.03753 1.29551 D42 -2.99540 0.00060 0.00000 -0.01839 -0.01830 -3.01370 D43 -0.02132 0.00019 0.00000 -0.02778 -0.02755 -0.04887 D44 -1.66370 -0.00034 0.00000 -0.05042 -0.05053 -1.71423 D45 0.30460 -0.00041 0.00000 0.01428 0.01423 0.31884 D46 2.65582 -0.00027 0.00000 0.01532 0.01478 2.67061 D47 -1.60314 0.00071 0.00000 0.01952 0.01988 -1.58326 D48 0.77058 -0.00126 0.00000 0.00257 0.00207 0.77264 D49 -1.53309 -0.00053 0.00000 0.00167 0.00122 -1.53187 D50 2.68276 -0.00058 0.00000 0.00142 0.00087 2.68363 D51 -1.26522 -0.00062 0.00000 0.02483 0.02502 -1.24021 D52 2.71430 0.00011 0.00000 0.02393 0.02417 2.73847 D53 0.64697 0.00007 0.00000 0.02368 0.02382 0.67078 D54 2.92461 -0.00109 0.00000 0.00276 0.00262 2.92723 D55 0.62095 -0.00036 0.00000 0.00186 0.00177 0.62272 D56 -1.44639 -0.00041 0.00000 0.00161 0.00142 -1.44497 D57 1.78398 -0.00046 0.00000 -0.02395 -0.02442 1.75955 D58 -1.85800 -0.00009 0.00000 -0.02580 -0.02574 -1.88374 D59 0.04632 -0.00099 0.00000 0.03738 0.03804 0.08437 D60 2.68753 -0.00063 0.00000 0.03553 0.03673 2.72426 D61 -2.63226 -0.00093 0.00000 0.01233 0.01186 -2.62040 D62 0.00895 -0.00056 0.00000 0.01048 0.01055 0.01950 D63 0.29866 -0.00057 0.00000 -0.01152 -0.01105 0.28761 D64 -1.25439 0.00000 0.00000 -0.01978 -0.01970 -1.27409 D65 1.91747 -0.00036 0.00000 -0.01048 -0.01033 1.90714 D66 1.92773 0.00000 0.00000 -0.04976 -0.04902 1.87871 D67 0.37468 0.00056 0.00000 -0.05803 -0.05767 0.31700 D68 -2.73665 0.00021 0.00000 -0.04872 -0.04830 -2.78495 D69 -1.64927 0.00027 0.00000 -0.00967 -0.00948 -1.65875 D70 3.08087 0.00084 0.00000 -0.01794 -0.01813 3.06274 D71 -0.03046 0.00048 0.00000 -0.00863 -0.00876 -0.03922 D72 1.48913 0.00009 0.00000 0.01024 0.01024 1.49937 D73 -3.12738 0.00019 0.00000 -0.01517 -0.01519 3.14061 D74 0.01524 0.00050 0.00000 -0.00905 -0.00903 0.00621 D75 -2.11046 -0.00019 0.00000 -0.01230 -0.01238 -2.12284 D76 -0.44379 -0.00009 0.00000 -0.03771 -0.03781 -0.48160 D77 2.69884 0.00021 0.00000 -0.03159 -0.03165 2.66719 D78 1.61408 -0.00101 0.00000 -0.04209 -0.04193 1.57216 D79 0.04004 -0.00017 0.00000 0.00286 0.00298 0.04302 D80 -3.07763 -0.00044 0.00000 0.01021 0.01037 -3.06726 D81 -1.24329 0.00065 0.00000 0.00351 0.00382 -1.23946 D82 -0.03423 -0.00022 0.00000 0.00350 0.00346 -0.03077 D83 3.10818 0.00002 0.00000 0.00836 0.00835 3.11653 D84 -0.02619 -0.00004 0.00000 -0.12899 -0.12950 -0.15569 D85 -2.18743 0.00036 0.00000 -0.14410 -0.14410 -2.33153 D86 2.06462 0.00003 0.00000 -0.14842 -0.14880 1.91583 D87 -2.11113 -0.00045 0.00000 -0.14760 -0.14779 -2.25892 D88 2.01082 -0.00005 0.00000 -0.16272 -0.16239 1.84843 D89 -0.02031 -0.00038 0.00000 -0.16704 -0.16709 -0.18740 D90 2.13933 -0.00031 0.00000 -0.14003 -0.14063 1.99870 D91 -0.02191 0.00009 0.00000 -0.15515 -0.15523 -0.17714 D92 -2.05304 -0.00024 0.00000 -0.15947 -0.15993 -2.21297 Item Value Threshold Converged? Maximum Force 0.007028 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.228739 0.001800 NO RMS Displacement 0.050668 0.001200 NO Predicted change in Energy=-1.088690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486834 -1.175004 1.484611 2 1 0 0.389277 -2.273371 1.473746 3 6 0 0.539737 1.512254 1.088974 4 1 0 0.511030 2.558039 0.741877 5 6 0 -0.498488 -0.406776 2.081189 6 1 0 -1.345759 -0.887365 2.594466 7 6 0 -0.486645 0.978693 1.885047 8 1 0 -1.338978 1.599340 2.197518 9 6 0 -0.156026 -0.767908 -0.570884 10 1 0 0.554816 -1.550868 -0.840232 11 6 0 -0.026061 0.624805 -0.754901 12 1 0 0.801705 1.112569 -1.275207 13 6 0 -1.611569 -1.064431 -0.520778 14 8 0 -2.279443 -2.083592 -0.450565 15 6 0 -1.404302 1.185298 -0.789999 16 8 0 -1.870941 2.305710 -0.921623 17 8 0 -2.332215 0.141153 -0.621090 18 6 0 1.854431 -0.621762 1.265560 19 1 0 2.502381 -0.947080 2.126615 20 1 0 2.305461 -1.078604 0.343919 21 6 0 1.889776 0.895137 1.162246 22 1 0 2.516633 1.210325 0.287424 23 1 0 2.388982 1.308927 2.084150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102745 0.000000 3 C 2.716741 3.808103 0.000000 4 H 3.806290 4.888044 1.102255 0.000000 5 C 1.384536 2.154365 2.396890 3.406319 0.000000 6 H 2.161692 2.487444 3.402906 4.330191 1.101039 7 C 2.397170 3.392983 1.404236 2.190097 1.399335 8 H 3.396882 4.302163 2.183122 2.541755 2.178178 9 C 2.191816 2.596977 2.904884 3.637337 2.698368 10 H 2.356011 2.429797 3.620052 4.403192 3.309546 11 C 2.918525 3.679511 2.123103 2.503238 3.054629 12 H 3.598434 4.380803 2.411996 2.498500 3.906956 13 C 2.904670 3.072955 3.722731 4.384291 2.905458 14 O 3.496102 3.295612 4.821624 5.545574 3.520410 15 C 3.784346 4.505981 2.723367 2.810615 3.405719 16 O 4.844010 5.640423 3.237814 2.916279 4.272948 17 O 3.756764 4.198188 3.612802 3.972789 3.311357 18 C 1.491435 2.217618 2.512693 3.491433 2.499539 19 H 2.127568 2.578855 3.313155 4.262492 3.049460 20 H 2.148924 2.525022 3.222644 4.074742 3.366243 21 C 2.521438 3.519655 1.486206 2.200658 2.871105 22 H 3.353078 4.250781 2.154474 2.458720 3.863103 23 H 3.185517 4.147803 2.109840 2.624630 3.358739 6 7 8 9 10 6 H 0.000000 7 C 2.173367 0.000000 8 H 2.518197 1.099687 0.000000 9 C 3.383663 3.031752 3.829790 0.000000 10 H 3.981152 3.861407 4.768458 1.091270 0.000000 11 C 3.904680 2.703091 3.374944 1.410816 2.253498 12 H 4.856512 3.415402 4.108441 2.224750 2.709991 13 C 3.131573 3.350791 3.815641 1.486285 2.243190 14 O 3.402196 4.248152 4.632581 2.500880 2.910097 15 C 3.969126 2.835604 3.016779 2.328351 3.365602 16 O 4.778538 3.399212 3.242065 3.537101 4.556766 17 O 3.517207 3.223092 3.325264 2.358964 3.353492 18 C 3.475305 2.902733 3.999962 2.726870 2.643217 19 H 3.876936 3.563879 4.609264 3.791534 3.599965 20 H 4.293360 3.795181 4.887652 2.644298 2.165642 21 C 3.961976 2.485317 3.463025 3.155117 3.431468 22 H 4.963951 3.409652 4.320361 3.434123 3.569947 23 H 4.362614 2.901366 3.740972 4.223685 4.482700 11 12 13 14 15 11 C 0.000000 12 H 1.092624 0.000000 13 C 2.328555 3.336523 0.000000 14 O 3.536349 4.515413 1.220522 0.000000 15 C 1.488265 2.259908 2.275241 3.400989 0.000000 16 O 2.501364 2.948159 3.403792 4.433367 1.220819 17 O 2.360121 3.345590 1.408128 2.231894 1.407051 18 C 3.028605 3.251405 3.924298 4.708603 4.255600 19 H 4.143305 4.325141 4.893572 5.549717 5.321264 20 H 3.089499 3.111927 4.011362 4.760520 4.491477 21 C 2.723777 2.678125 4.351080 5.371813 3.840105 22 H 2.809727 2.322143 4.782234 5.864884 4.066350 23 H 3.789547 3.720657 5.331312 6.303027 4.760780 16 17 18 19 20 16 O 0.000000 17 O 2.233473 0.000000 18 C 5.218454 4.655050 0.000000 19 H 6.244865 5.666343 1.125649 0.000000 20 H 5.522455 4.891532 1.123190 1.798355 0.000000 21 C 4.524955 4.644780 1.520824 2.167731 2.176719 22 H 4.681075 5.047757 2.179864 2.834999 2.299344 23 H 5.308031 5.565224 2.164115 2.259254 2.955619 21 22 23 21 C 0.000000 22 H 1.121430 0.000000 23 H 1.127092 1.803952 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 -1.331552 -1.393840 -0.282879 2 1 0 -1.204000 -2.483562 -0.172049 3 6 0 -1.259213 1.321856 -0.303925 4 1 0 -1.085220 2.403035 -0.178447 5 6 0 -0.853675 -0.761291 -1.417980 6 1 0 -0.401677 -1.346491 -2.233777 7 6 0 -0.807645 0.637051 -1.443665 8 1 0 -0.282619 1.168835 -2.250427 9 6 0 0.305300 -0.737589 1.018699 10 1 0 -0.118253 -1.442420 1.736115 11 6 0 0.245233 0.671690 1.045702 12 1 0 -0.186831 1.264058 1.855793 13 6 0 1.512295 -1.104901 0.233022 14 8 0 2.072500 -2.153686 -0.042470 15 6 0 1.402357 1.167603 0.251934 16 8 0 1.825242 2.272777 -0.048333 17 8 0 2.128666 0.068531 -0.242340 18 6 0 -2.382569 -0.753314 0.559422 19 1 0 -3.380915 -1.163926 0.240378 20 1 0 -2.246892 -1.057618 1.632057 21 6 0 -2.411225 0.763362 0.450900 22 1 0 -2.476533 1.224555 1.471019 23 1 0 -3.344153 1.068794 -0.102899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610968 0.8639968 0.6547346 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 469.2891662324 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001456 -0.005674 -0.008462 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) = -0.501729846254E-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 0.004362236 -0.002446430 -0.003708511 2 1 0.001220801 0.000159221 -0.000334690 3 6 -0.007157752 -0.002085816 0.004020693 4 1 -0.002181530 0.000707990 0.002081049 5 6 -0.004809710 0.007319957 0.006730475 6 1 -0.001076258 0.000430636 -0.000960032 7 6 0.006478323 0.001421317 -0.006151493 8 1 0.000146355 -0.000182742 0.000036427 9 6 0.000742454 0.000627872 0.002441502 10 1 0.000351147 0.000932693 -0.003874006 11 6 0.000628901 -0.004910369 -0.000078991 12 1 0.000174201 0.001572771 0.000747590 13 6 -0.000380842 -0.001744660 -0.000269920 14 8 -0.000188775 -0.000766438 0.001333624 15 6 -0.001278323 0.002164622 -0.001421838 16 8 -0.000174229 0.000529426 -0.000467067 17 8 -0.000942547 0.000485808 -0.000993325 18 6 0.000421587 -0.002861833 -0.000472287 19 1 -0.000441685 -0.000025674 0.000396290 20 1 0.000443804 -0.000091021 0.000146575 21 6 0.003029408 -0.001201809 0.001657590 22 1 -0.000281289 -0.000410913 -0.000447509 23 1 0.000913722 0.000375391 -0.000412147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007319957 RMS 0.002464718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008228341 RMS 0.001170077 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 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 --- -0.19798 -0.00121 0.00432 0.00560 0.00965 Eigenvalues --- 0.01386 0.01565 0.01654 0.01892 0.02257 Eigenvalues --- 0.02394 0.02618 0.02902 0.02950 0.03483 Eigenvalues --- 0.03506 0.03680 0.03738 0.03908 0.03973 Eigenvalues --- 0.04126 0.04613 0.04931 0.05394 0.05591 Eigenvalues --- 0.06009 0.06706 0.06927 0.07358 0.07540 Eigenvalues --- 0.07907 0.08243 0.09032 0.09292 0.10334 Eigenvalues --- 0.11156 0.11704 0.14769 0.15886 0.18817 Eigenvalues --- 0.23608 0.27123 0.27871 0.30176 0.31314 Eigenvalues --- 0.31867 0.32234 0.32262 0.32344 0.32783 Eigenvalues --- 0.33190 0.34901 0.35176 0.36537 0.36980 Eigenvalues --- 0.37171 0.39599 0.42933 0.43602 0.54052 Eigenvalues --- 0.68405 1.18336 1.19181 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.51828 -0.28391 -0.24637 0.22125 -0.17634 D42 D39 D30 D60 D41 1 0.17205 0.14875 -0.14692 -0.13997 -0.12861 RFO step: Lambda0=1.785393911D-05 Lambda=-1.51815973D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07148307 RMS(Int)= 0.00277883 Iteration 2 RMS(Cart)= 0.00336748 RMS(Int)= 0.00075391 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00075390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00026 0.00000 -0.00136 -0.00136 2.08252 R2 2.61639 0.00738 0.00000 0.03276 0.03287 2.64927 R3 4.14193 0.00116 0.00000 -0.00378 -0.00438 4.13755 R4 2.81840 -0.00116 0.00000 -0.00178 -0.00228 2.81612 R5 2.08296 0.00007 0.00000 0.00357 0.00357 2.08653 R6 2.65362 -0.00823 0.00000 -0.03580 -0.03527 2.61836 R7 2.80852 0.00478 0.00000 0.01781 0.01805 2.82657 R8 2.08066 0.00017 0.00000 -0.00051 -0.00033 2.08033 R9 2.64436 -0.00222 0.00000 -0.01243 -0.01153 2.63283 R10 5.91782 0.00017 0.00000 0.00689 0.00679 5.92460 R11 2.07811 -0.00021 0.00000 0.00258 0.00258 2.08068 R12 5.35852 0.00158 0.00000 -0.01479 -0.01417 5.34434 R13 2.06220 0.00052 0.00000 0.00515 0.00515 2.06735 R14 2.66606 -0.00138 0.00000 -0.00519 -0.00606 2.66000 R15 2.80867 0.00168 0.00000 0.00491 0.00461 2.81328 R16 2.06476 0.00048 0.00000 0.00305 0.00305 2.06781 R17 2.81241 0.00157 0.00000 0.01053 0.01005 2.82247 R18 2.30645 0.00082 0.00000 -0.00027 -0.00027 2.30618 R19 2.66098 0.00163 0.00000 0.00856 0.00878 2.66976 R20 2.30701 0.00060 0.00000 0.00012 0.00012 2.30713 R21 2.65894 0.00090 0.00000 -0.00033 -0.00006 2.65888 R22 2.12717 0.00006 0.00000 -0.00059 -0.00059 2.12658 R23 2.12252 0.00009 0.00000 0.00128 0.00128 2.12381 R24 2.87394 0.00080 0.00000 0.00893 0.00866 2.88260 R25 2.11920 0.00008 0.00000 -0.00094 -0.00094 2.11825 R26 2.12990 0.00021 0.00000 -0.00084 -0.00084 2.12905 A1 2.08742 0.00081 0.00000 0.00089 0.00144 2.08886 A2 1.72117 -0.00052 0.00000 0.00061 0.00079 1.72196 A3 2.03661 -0.00095 0.00000 -0.02145 -0.02076 2.01585 A4 1.66323 -0.00060 0.00000 -0.00045 -0.00107 1.66215 A5 2.10602 0.00008 0.00000 0.02586 0.02462 2.13064 A6 1.63315 0.00133 0.00000 -0.01490 -0.01490 1.61825 A7 2.11762 -0.00353 0.00000 -0.06003 -0.05902 2.05860 A8 2.01877 0.00188 0.00000 0.05023 0.05099 2.06976 A9 2.06943 0.00157 0.00000 -0.00289 -0.00521 2.06422 A10 2.10170 0.00014 0.00000 0.00698 0.00722 2.10892 A11 2.07481 -0.00087 0.00000 -0.01988 -0.02155 2.05326 A12 2.09904 0.00067 0.00000 0.01112 0.01242 2.11146 A13 1.18775 0.00054 0.00000 -0.01525 -0.01610 1.17165 A14 2.05087 0.00106 0.00000 0.01246 0.01180 2.06267 A15 2.10965 -0.00044 0.00000 0.01330 0.01355 2.12320 A16 1.23878 0.00080 0.00000 -0.01758 -0.01704 1.22174 A17 2.10878 -0.00051 0.00000 -0.02287 -0.02257 2.08621 A18 1.77382 0.00020 0.00000 0.05586 0.05536 1.82918 A19 1.54690 -0.00034 0.00000 -0.01412 -0.01322 1.53368 A20 1.47782 0.00072 0.00000 0.05659 0.05688 1.53470 A21 1.85319 0.00019 0.00000 -0.02881 -0.02962 1.82357 A22 1.79114 -0.00037 0.00000 0.01889 0.01832 1.80946 A23 2.23454 -0.00071 0.00000 -0.03842 -0.03814 2.19640 A24 2.09797 0.00030 0.00000 0.01742 0.01601 2.11398 A25 1.86665 0.00013 0.00000 -0.00043 -0.00045 1.86620 A26 2.18046 0.00073 0.00000 0.03444 0.03482 2.21528 A27 1.86454 0.00076 0.00000 0.00560 0.00529 1.86983 A28 2.12026 -0.00142 0.00000 -0.02876 -0.02885 2.09141 A29 1.50989 0.00104 0.00000 0.00570 0.00518 1.51507 A30 1.60724 -0.00022 0.00000 -0.05500 -0.05439 1.55285 A31 1.63674 -0.00072 0.00000 0.06218 0.06182 1.69856 A32 2.35240 -0.00004 0.00000 0.00297 0.00302 2.35541 A33 1.90496 -0.00032 0.00000 -0.00105 -0.00180 1.90316 A34 2.02524 0.00035 0.00000 -0.00179 -0.00108 2.02416 A35 1.21388 0.00031 0.00000 -0.00529 -0.00611 1.20777 A36 1.86740 -0.00009 0.00000 0.02968 0.03065 1.89805 A37 1.61691 -0.00028 0.00000 -0.03817 -0.03860 1.57832 A38 2.34921 0.00021 0.00000 -0.00217 -0.00234 2.34688 A39 1.90542 -0.00047 0.00000 -0.00562 -0.00588 1.89954 A40 2.02853 0.00026 0.00000 0.00777 0.00818 2.03671 A41 1.88219 -0.00008 0.00000 0.00315 0.00298 1.88517 A42 1.88417 0.00056 0.00000 0.00812 0.00959 1.89376 A43 1.91544 0.00024 0.00000 0.00207 0.00300 1.91844 A44 1.98371 -0.00151 0.00000 -0.01571 -0.01964 1.96406 A45 1.85353 -0.00021 0.00000 -0.00307 -0.00370 1.84983 A46 1.90376 0.00000 0.00000 0.00792 0.00921 1.91298 A47 1.91836 0.00098 0.00000 0.00165 0.00270 1.92106 A48 1.97838 -0.00017 0.00000 -0.01462 -0.01807 1.96032 A49 1.93115 0.00040 0.00000 0.00033 0.00165 1.93280 A50 1.86525 -0.00005 0.00000 0.00325 0.00406 1.86931 A51 1.92444 -0.00032 0.00000 -0.00035 0.00039 1.92483 A52 1.89749 0.00029 0.00000 0.01086 0.01196 1.90944 A53 1.86222 -0.00014 0.00000 0.00191 0.00144 1.86366 D1 0.06269 -0.00002 0.00000 0.00113 0.00113 0.06382 D2 -2.94685 0.00055 0.00000 0.01572 0.01569 -2.93116 D3 1.86114 -0.00081 0.00000 0.00177 0.00173 1.86287 D4 -1.14840 -0.00024 0.00000 0.01636 0.01629 -1.13211 D5 -2.72318 0.00040 0.00000 -0.01162 -0.01245 -2.73564 D6 0.55046 0.00097 0.00000 0.00297 0.00211 0.55257 D7 -0.85566 0.00006 0.00000 0.04642 0.04605 -0.80961 D8 -3.09164 0.00057 0.00000 0.07306 0.07288 -3.01876 D9 1.23518 0.00051 0.00000 0.07626 0.07697 1.31215 D10 -2.96836 -0.00053 0.00000 0.04549 0.04466 -2.92370 D11 1.07884 -0.00002 0.00000 0.07213 0.07149 1.15033 D12 -0.87753 -0.00008 0.00000 0.07532 0.07558 -0.80194 D13 1.19835 -0.00072 0.00000 0.02155 0.02201 1.22035 D14 -1.03764 -0.00021 0.00000 0.04819 0.04884 -0.98880 D15 -2.99401 -0.00027 0.00000 0.05138 0.05293 -2.94108 D16 -1.12320 0.00012 0.00000 0.10877 0.10857 -1.01463 D17 0.88978 0.00031 0.00000 0.11070 0.11111 1.00089 D18 3.04577 0.00069 0.00000 0.10310 0.10288 -3.13454 D19 1.67262 0.00006 0.00000 0.12520 0.12552 1.79814 D20 -2.59759 0.00025 0.00000 0.12712 0.12805 -2.46953 D21 -0.44160 0.00063 0.00000 0.11953 0.11983 -0.32177 D22 -2.89473 0.00018 0.00000 0.11948 0.11846 -2.77626 D23 -0.88175 0.00037 0.00000 0.12140 0.12100 -0.76075 D24 1.27424 0.00074 0.00000 0.11380 0.11278 1.38701 D25 2.94572 0.00042 0.00000 0.03380 0.03392 2.97963 D26 -0.01903 -0.00022 0.00000 0.01796 0.01751 -0.00152 D27 1.31395 0.00013 0.00000 -0.01886 -0.01884 1.29512 D28 -0.62609 0.00069 0.00000 0.01282 0.01403 -0.61206 D29 2.69235 0.00004 0.00000 -0.00302 -0.00237 2.68997 D30 -2.25786 0.00039 0.00000 -0.03984 -0.03872 -2.29658 D31 -2.86224 -0.00055 0.00000 0.06287 0.06271 -2.79953 D32 -0.69004 -0.00079 0.00000 0.05165 0.05108 -0.63895 D33 1.33092 -0.00078 0.00000 0.05592 0.05597 1.38690 D34 0.68569 0.00052 0.00000 0.10864 0.10938 0.79507 D35 2.85790 0.00028 0.00000 0.09743 0.09775 2.95565 D36 -1.40433 0.00029 0.00000 0.10169 0.10264 -1.30168 D37 -1.30465 0.00105 0.00000 -0.03332 -0.03347 -1.33812 D38 1.70305 0.00036 0.00000 -0.05047 -0.05110 1.65195 D39 -0.00396 -0.00079 0.00000 -0.06394 -0.06444 -0.06840 D40 2.96088 -0.00014 0.00000 -0.04425 -0.04462 2.91626 D41 1.29551 0.00028 0.00000 -0.05594 -0.05586 1.23966 D42 -3.01370 -0.00018 0.00000 -0.04905 -0.04945 -3.06315 D43 -0.04887 0.00047 0.00000 -0.02936 -0.02963 -0.07850 D44 -1.71423 0.00089 0.00000 -0.04105 -0.04086 -1.75510 D45 0.31884 -0.00020 0.00000 0.05615 0.05563 0.37446 D46 2.67061 -0.00024 0.00000 0.06181 0.06241 2.73301 D47 -1.58326 0.00003 0.00000 0.05952 0.05877 -1.52450 D48 0.77264 0.00085 0.00000 0.05481 0.05397 0.82661 D49 -1.53187 0.00058 0.00000 0.06425 0.06370 -1.46817 D50 2.68363 0.00043 0.00000 0.06370 0.06337 2.74700 D51 -1.24021 -0.00027 0.00000 0.05861 0.05855 -1.18166 D52 2.73847 -0.00053 0.00000 0.06805 0.06828 2.80675 D53 0.67078 -0.00069 0.00000 0.06750 0.06795 0.73873 D54 2.92723 0.00031 0.00000 0.07984 0.07950 3.00672 D55 0.62272 0.00004 0.00000 0.08929 0.08923 0.71195 D56 -1.44497 -0.00011 0.00000 0.08874 0.08890 -1.35607 D57 1.75955 0.00016 0.00000 -0.07086 -0.07087 1.68869 D58 -1.88374 -0.00014 0.00000 -0.05912 -0.05817 -1.94191 D59 0.08437 -0.00068 0.00000 -0.10787 -0.10756 -0.02320 D60 2.72426 -0.00098 0.00000 -0.09613 -0.09486 2.62940 D61 -2.62040 -0.00012 0.00000 -0.06199 -0.06295 -2.68335 D62 0.01950 -0.00042 0.00000 -0.05024 -0.05025 -0.03076 D63 0.28761 0.00110 0.00000 -0.04161 -0.04240 0.24522 D64 -1.27409 0.00038 0.00000 0.03052 0.02970 -1.24439 D65 1.90714 0.00071 0.00000 0.02628 0.02488 1.93202 D66 1.87871 0.00181 0.00000 0.04041 0.04101 1.91971 D67 0.31700 0.00108 0.00000 0.11254 0.11310 0.43011 D68 -2.78495 0.00141 0.00000 0.10830 0.10829 -2.67667 D69 -1.65875 0.00100 0.00000 -0.01745 -0.01703 -1.67577 D70 3.06274 0.00027 0.00000 0.05467 0.05507 3.11781 D71 -0.03922 0.00060 0.00000 0.05043 0.05025 0.01103 D72 1.49937 0.00010 0.00000 -0.00820 -0.00895 1.49042 D73 3.14061 0.00021 0.00000 0.03003 0.02979 -3.11279 D74 0.00621 0.00011 0.00000 0.03476 0.03479 0.04100 D75 -2.12284 0.00054 0.00000 0.02469 0.02399 -2.09884 D76 -0.48160 0.00064 0.00000 0.06291 0.06274 -0.41886 D77 2.66719 0.00055 0.00000 0.06765 0.06774 2.73492 D78 1.57216 0.00030 0.00000 -0.00094 -0.00163 1.57053 D79 0.04302 -0.00054 0.00000 -0.02836 -0.02822 0.01480 D80 -3.06726 -0.00027 0.00000 -0.03183 -0.03212 -3.09939 D81 -1.23946 -0.00001 0.00000 0.01553 0.01662 -1.22284 D82 -0.03077 0.00026 0.00000 -0.00315 -0.00313 -0.03390 D83 3.11653 0.00019 0.00000 0.00064 0.00090 3.11743 D84 -0.15569 0.00043 0.00000 -0.16002 -0.15940 -0.31509 D85 -2.33153 0.00029 0.00000 -0.14925 -0.14858 -2.48010 D86 1.91583 0.00046 0.00000 -0.15768 -0.15760 1.75823 D87 -2.25892 0.00071 0.00000 -0.16565 -0.16510 -2.42402 D88 1.84843 0.00056 0.00000 -0.15489 -0.15428 1.69415 D89 -0.18740 0.00074 0.00000 -0.16332 -0.16330 -0.35070 D90 1.99870 0.00041 0.00000 -0.16742 -0.16750 1.83120 D91 -0.17714 0.00026 0.00000 -0.15665 -0.15667 -0.33381 D92 -2.21297 0.00044 0.00000 -0.16509 -0.16570 -2.37866 Item Value Threshold Converged? Maximum Force 0.008228 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.288767 0.001800 NO RMS Displacement 0.071573 0.001200 NO Predicted change in Energy=-1.138048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519081 -1.167736 1.492313 2 1 0 0.455373 -2.267878 1.501552 3 6 0 0.510028 1.500657 1.084091 4 1 0 0.410341 2.550093 0.755638 5 6 0 -0.488047 -0.408853 2.104849 6 1 0 -1.311844 -0.897685 2.647346 7 6 0 -0.508664 0.961266 1.852947 8 1 0 -1.394194 1.551660 2.135049 9 6 0 -0.179941 -0.814147 -0.552253 10 1 0 0.497214 -1.608860 -0.878929 11 6 0 0.009775 0.565736 -0.755464 12 1 0 0.861247 1.047027 -1.246084 13 6 0 -1.648664 -1.041675 -0.466345 14 8 0 -2.362521 -2.020878 -0.321786 15 6 0 -1.345176 1.188568 -0.839033 16 8 0 -1.754741 2.323027 -1.028265 17 8 0 -2.316736 0.192037 -0.632387 18 6 0 1.868749 -0.605665 1.203780 19 1 0 2.590420 -0.996345 1.973806 20 1 0 2.237888 -0.985707 0.212626 21 6 0 1.881866 0.919627 1.217347 22 1 0 2.558018 1.309611 0.412849 23 1 0 2.301163 1.281609 2.198415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102024 0.000000 3 C 2.699454 3.791981 0.000000 4 H 3.791670 4.875578 1.104144 0.000000 5 C 1.401931 2.170250 2.384184 3.373845 0.000000 6 H 2.181585 2.512634 3.393380 4.293209 1.100863 7 C 2.391436 3.388247 1.385574 2.138463 1.393236 8 H 3.386569 4.290815 2.175587 2.481126 2.160006 9 C 2.189499 2.595201 2.917533 3.657475 2.705436 10 H 2.412023 2.470373 3.677324 4.469479 3.363583 11 C 2.883889 3.649938 2.123274 2.526174 3.062522 12 H 3.538512 4.324677 2.399760 2.543504 3.894732 13 C 2.924270 3.131001 3.677942 4.316659 2.891114 14 O 3.510332 3.365426 4.757020 5.453749 3.464222 15 C 3.802998 4.546134 2.690277 2.734697 3.457292 16 O 4.869190 5.688672 3.204297 2.814507 4.345583 17 O 3.795417 4.276618 3.556597 3.863158 3.346287 18 C 1.490227 2.202101 2.509390 3.505223 2.530839 19 H 2.133461 2.529475 3.369665 4.337499 3.136762 20 H 2.150588 2.546105 3.150707 4.017048 3.368084 21 C 2.507962 3.503690 1.495757 2.244322 2.858147 22 H 3.385226 4.290084 2.163637 2.503761 3.885164 23 H 3.110255 4.060962 2.120816 2.695527 3.262837 6 7 8 9 10 6 H 0.000000 7 C 2.175285 0.000000 8 H 2.503702 1.101050 0.000000 9 C 3.394940 3.007514 3.780614 0.000000 10 H 4.026546 3.883360 4.759241 1.093995 0.000000 11 C 3.932861 2.688686 3.361286 1.407610 2.231974 12 H 4.864465 3.389396 4.095574 2.242643 2.705746 13 C 3.135164 3.269632 3.682037 1.488723 2.257591 14 O 3.343835 4.130307 4.442603 2.504589 2.942491 15 C 4.063053 2.828105 2.996565 2.334713 3.349865 16 O 4.907062 3.421767 3.275905 3.542379 4.533580 17 O 3.599160 3.168237 3.218441 2.363201 3.349975 18 C 3.505043 2.920407 4.020958 2.706334 2.687970 19 H 3.961193 3.667583 4.732386 3.753540 3.590930 20 H 4.305369 3.744984 4.829696 2.541725 2.147034 21 C 3.943006 2.473934 3.460377 3.223120 3.564391 22 H 4.984071 3.405843 4.317932 3.596970 3.799089 23 H 4.243192 2.849051 3.705753 4.256083 4.591196 11 12 13 14 15 11 C 0.000000 12 H 1.094237 0.000000 13 C 2.327613 3.357131 0.000000 14 O 3.536444 4.545222 1.220379 0.000000 15 C 1.493585 2.248116 2.281444 3.406329 0.000000 16 O 2.505197 2.918736 3.412950 4.442749 1.220881 17 O 2.359545 3.347717 1.412776 2.235075 1.407020 18 C 2.943909 3.122224 3.918114 4.715275 4.209711 19 H 4.068014 4.187254 4.891444 5.554370 5.307996 20 H 2.882474 2.855693 3.945810 4.745622 4.321088 21 C 2.742617 2.669529 4.375633 5.387979 3.835991 22 H 2.900319 2.387476 4.898746 5.986948 4.100827 23 H 3.806354 3.740716 5.300918 6.245620 4.746634 16 17 18 19 20 16 O 0.000000 17 O 2.239124 0.000000 18 C 5.166134 4.639625 0.000000 19 H 6.237875 5.681960 1.125335 0.000000 20 H 5.331850 4.779720 1.123869 1.796147 0.000000 21 C 4.498579 4.645337 1.525409 2.178354 2.183235 22 H 4.658725 5.109278 2.183792 2.784792 2.326169 23 H 5.286433 5.524997 2.176714 2.307204 3.014645 21 22 23 21 C 0.000000 22 H 1.120931 0.000000 23 H 1.126647 1.804163 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 -1.372016 -1.390980 -0.200683 2 1 0 -1.296051 -2.476590 -0.027082 3 6 0 -1.210427 1.296867 -0.391513 4 1 0 -0.975378 2.375638 -0.379667 5 6 0 -0.873841 -0.841645 -1.390416 6 1 0 -0.461153 -1.487473 -2.180666 7 6 0 -0.754610 0.544627 -1.462112 8 1 0 -0.176278 0.997900 -2.282103 9 6 0 0.310707 -0.740166 1.039797 10 1 0 -0.063137 -1.403551 1.825282 11 6 0 0.226414 0.664917 1.038319 12 1 0 -0.237370 1.296480 1.802116 13 6 0 1.506018 -1.103491 0.230154 14 8 0 2.053096 -2.149929 -0.078064 15 6 0 1.396300 1.175084 0.262501 16 8 0 1.814892 2.286077 -0.022148 17 8 0 2.127178 0.078684 -0.230886 18 6 0 -2.366112 -0.673771 0.646761 19 1 0 -3.379236 -1.132328 0.474464 20 1 0 -2.132496 -0.838652 1.733647 21 6 0 -2.422373 0.820281 0.344248 22 1 0 -2.566978 1.403238 1.290682 23 1 0 -3.313611 1.036343 -0.310234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597295 0.8683626 0.6581781 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 469.6294507766 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.015046 0.001413 0.003075 Ang= 1.77 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) = -0.489513814630E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.008532758 0.000574122 0.000619360 2 1 -0.000540458 -0.000184698 0.000539493 3 6 0.009281551 0.007211736 -0.003830330 4 1 0.004286476 -0.000388496 -0.001378166 5 6 0.009769540 -0.009180417 -0.002799609 6 1 0.000153590 -0.000071060 -0.001722050 7 6 -0.010123235 -0.004042965 0.009614686 8 1 0.000357455 0.001351183 -0.000273596 9 6 0.002013976 -0.000267569 0.002684689 10 1 -0.001937137 -0.000260523 0.000432634 11 6 -0.003467643 0.006134374 -0.002823879 12 1 0.000359134 -0.001908158 0.000388231 13 6 -0.000150380 0.000486390 -0.002462761 14 8 0.000396508 0.000501116 0.000876178 15 6 0.001342495 -0.002285843 0.000697967 16 8 -0.000549494 -0.000511435 -0.000466324 17 8 0.000408573 -0.001481156 -0.000383477 18 6 -0.000588090 0.003815963 0.002125325 19 1 -0.000738596 0.001108818 0.000678652 20 1 0.000574095 0.000358511 0.000622000 21 6 -0.001861224 0.000166845 -0.002018425 22 1 -0.000716914 -0.000632238 -0.000456557 23 1 0.000262535 -0.000494501 -0.000664043 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123235 RMS 0.003358714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013486886 RMS 0.001659945 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 17 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 --- -0.19501 -0.00095 0.00356 0.00428 0.00982 Eigenvalues --- 0.01393 0.01639 0.01653 0.01919 0.02261 Eigenvalues --- 0.02406 0.02616 0.02943 0.02992 0.03470 Eigenvalues --- 0.03499 0.03651 0.03740 0.03893 0.04011 Eigenvalues --- 0.04121 0.04611 0.04982 0.05347 0.05599 Eigenvalues --- 0.06033 0.06759 0.06948 0.07359 0.07554 Eigenvalues --- 0.07933 0.08410 0.08950 0.09281 0.10336 Eigenvalues --- 0.11171 0.11620 0.14734 0.15781 0.18832 Eigenvalues --- 0.23595 0.26984 0.27907 0.30163 0.31232 Eigenvalues --- 0.31879 0.32221 0.32257 0.32345 0.32786 Eigenvalues --- 0.33231 0.34894 0.35100 0.36525 0.36959 Eigenvalues --- 0.37150 0.39656 0.42940 0.43946 0.54260 Eigenvalues --- 0.68343 1.18334 1.19182 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D42 1 0.52664 0.27528 0.26314 -0.21942 -0.17767 D28 D39 D30 D60 R6 1 0.17633 -0.14961 0.14611 0.13699 -0.12924 RFO step: Lambda0=1.543417677D-05 Lambda=-2.67384975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07394141 RMS(Int)= 0.00286921 Iteration 2 RMS(Cart)= 0.00351689 RMS(Int)= 0.00084815 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00084815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 0.00022 0.00000 0.00036 0.00036 2.08289 R2 2.64927 -0.00885 0.00000 -0.01291 -0.01304 2.63623 R3 4.13755 0.00029 0.00000 -0.01181 -0.01228 4.12528 R4 2.81612 0.00181 0.00000 -0.00032 -0.00067 2.81545 R5 2.08653 -0.00035 0.00000 -0.00205 -0.00205 2.08448 R6 2.61836 0.01349 0.00000 0.01243 0.01275 2.63111 R7 2.82657 -0.00418 0.00000 -0.00803 -0.00794 2.81864 R8 2.08033 -0.00026 0.00000 -0.00186 -0.00135 2.07898 R9 2.63283 0.00454 0.00000 0.00369 0.00462 2.63745 R10 5.92460 -0.00124 0.00000 -0.15481 -0.15494 5.76966 R11 2.08068 0.00037 0.00000 -0.00079 -0.00079 2.07989 R12 5.34434 0.00226 0.00000 -0.04004 -0.03930 5.30504 R13 2.06735 -0.00114 0.00000 -0.00237 -0.00237 2.06498 R14 2.66000 0.00166 0.00000 0.00314 0.00253 2.66253 R15 2.81328 -0.00115 0.00000 -0.00172 -0.00215 2.81113 R16 2.06781 -0.00073 0.00000 -0.00189 -0.00189 2.06592 R17 2.82247 -0.00271 0.00000 -0.00380 -0.00414 2.81833 R18 2.30618 -0.00053 0.00000 0.00031 0.00031 2.30649 R19 2.66976 -0.00143 0.00000 -0.00410 -0.00416 2.66560 R20 2.30713 -0.00022 0.00000 -0.00020 -0.00020 2.30693 R21 2.65888 0.00004 0.00000 0.00140 0.00153 2.66042 R22 2.12658 -0.00039 0.00000 0.00049 0.00049 2.12707 R23 2.12381 -0.00048 0.00000 -0.00119 -0.00119 2.12261 R24 2.88260 -0.00215 0.00000 -0.00285 -0.00318 2.87942 R25 2.11825 -0.00032 0.00000 0.00100 0.00100 2.11925 R26 2.12905 -0.00064 0.00000 0.00010 0.00010 2.12916 A1 2.08886 0.00012 0.00000 -0.00161 -0.00152 2.08734 A2 1.72196 -0.00002 0.00000 -0.00554 -0.00505 1.71691 A3 2.01585 0.00086 0.00000 0.01123 0.01197 2.02782 A4 1.66215 0.00067 0.00000 0.00014 -0.00076 1.66139 A5 2.13064 -0.00134 0.00000 -0.01504 -0.01587 2.11477 A6 1.61825 0.00039 0.00000 0.02155 0.02162 1.63987 A7 2.05860 0.00583 0.00000 0.02423 0.02513 2.08374 A8 2.06976 -0.00294 0.00000 -0.02726 -0.02635 2.04341 A9 2.06422 -0.00266 0.00000 0.01823 0.01573 2.07995 A10 2.10892 -0.00076 0.00000 -0.00216 -0.00265 2.10627 A11 2.05326 0.00148 0.00000 0.01191 0.00999 2.06325 A12 2.11146 -0.00069 0.00000 -0.01144 -0.00913 2.10232 A13 1.17165 0.00079 0.00000 0.04056 0.03954 1.21119 A14 2.06267 -0.00154 0.00000 -0.00114 -0.00160 2.06108 A15 2.12320 0.00047 0.00000 -0.00936 -0.00908 2.11412 A16 1.22174 0.00164 0.00000 0.03862 0.03955 1.26129 A17 2.08621 0.00108 0.00000 0.00880 0.00892 2.09513 A18 1.82918 -0.00188 0.00000 -0.05480 -0.05586 1.77332 A19 1.53368 0.00013 0.00000 -0.00033 0.00047 1.53415 A20 1.53470 0.00007 0.00000 -0.00567 -0.00543 1.52927 A21 1.82357 0.00057 0.00000 0.02647 0.02584 1.84941 A22 1.80946 0.00004 0.00000 -0.04689 -0.04746 1.76200 A23 2.19640 0.00076 0.00000 0.01206 0.01198 2.20838 A24 2.11398 -0.00085 0.00000 -0.00279 -0.00280 2.11119 A25 1.86620 -0.00024 0.00000 0.00233 0.00232 1.86852 A26 2.21528 -0.00143 0.00000 -0.01118 -0.01104 2.20424 A27 1.86983 -0.00036 0.00000 -0.00358 -0.00355 1.86628 A28 2.09141 0.00185 0.00000 0.01284 0.01296 2.10437 A29 1.51507 -0.00128 0.00000 0.03144 0.03071 1.54578 A30 1.55285 -0.00009 0.00000 0.02542 0.02673 1.57957 A31 1.69856 0.00083 0.00000 -0.07487 -0.07612 1.62244 A32 2.35541 0.00003 0.00000 -0.00140 -0.00148 2.35393 A33 1.90316 0.00013 0.00000 -0.00031 -0.00052 1.90264 A34 2.02416 -0.00013 0.00000 0.00173 0.00204 2.02619 A35 1.20777 -0.00033 0.00000 0.01011 0.00898 1.21675 A36 1.89805 0.00030 0.00000 -0.02143 -0.02022 1.87784 A37 1.57832 0.00096 0.00000 0.02444 0.02383 1.60214 A38 2.34688 -0.00011 0.00000 0.00236 0.00241 2.34928 A39 1.89954 0.00050 0.00000 0.00285 0.00266 1.90220 A40 2.03671 -0.00038 0.00000 -0.00513 -0.00501 2.03170 A41 1.88517 -0.00001 0.00000 -0.00070 -0.00084 1.88433 A42 1.89376 -0.00136 0.00000 -0.00941 -0.00811 1.88565 A43 1.91844 -0.00045 0.00000 -0.00205 -0.00066 1.91778 A44 1.96406 0.00378 0.00000 0.01816 0.01379 1.97786 A45 1.84983 0.00082 0.00000 0.00529 0.00460 1.85443 A46 1.91298 -0.00085 0.00000 -0.00717 -0.00566 1.90732 A47 1.92106 -0.00210 0.00000 -0.00571 -0.00461 1.91646 A48 1.96032 -0.00003 0.00000 0.02103 0.01696 1.97728 A49 1.93280 -0.00026 0.00000 -0.00566 -0.00437 1.92843 A50 1.86931 0.00061 0.00000 -0.00212 -0.00086 1.86846 A51 1.92483 0.00003 0.00000 -0.00496 -0.00388 1.92096 A52 1.90944 -0.00057 0.00000 -0.00814 -0.00703 1.90242 A53 1.86366 0.00025 0.00000 -0.00127 -0.00184 1.86182 D1 0.06382 -0.00073 0.00000 -0.02824 -0.02812 0.03570 D2 -2.93116 -0.00094 0.00000 -0.01444 -0.01420 -2.94535 D3 1.86287 -0.00033 0.00000 -0.03501 -0.03484 1.82803 D4 -1.13211 -0.00053 0.00000 -0.02121 -0.02092 -1.15303 D5 -2.73564 0.00034 0.00000 -0.01172 -0.01235 -2.74799 D6 0.55257 0.00014 0.00000 0.00208 0.00157 0.55414 D7 -0.80961 0.00019 0.00000 -0.06360 -0.06370 -0.87331 D8 -3.01876 -0.00070 0.00000 -0.07840 -0.07860 -3.09736 D9 1.31215 -0.00066 0.00000 -0.07300 -0.07198 1.24017 D10 -2.92370 -0.00009 0.00000 -0.06087 -0.06096 -2.98466 D11 1.15033 -0.00098 0.00000 -0.07567 -0.07587 1.07446 D12 -0.80194 -0.00094 0.00000 -0.07028 -0.06925 -0.87119 D13 1.22035 0.00114 0.00000 -0.04869 -0.04793 1.17242 D14 -0.98880 0.00025 0.00000 -0.06348 -0.06283 -1.05163 D15 -2.94108 0.00028 0.00000 -0.05809 -0.05621 -2.99729 D16 -1.01463 -0.00016 0.00000 -0.10560 -0.10584 -1.12046 D17 1.00089 -0.00020 0.00000 -0.10567 -0.10524 0.89564 D18 -3.13454 -0.00059 0.00000 -0.10179 -0.10193 3.04672 D19 1.79814 -0.00131 0.00000 -0.12357 -0.12333 1.67481 D20 -2.46953 -0.00135 0.00000 -0.12364 -0.12274 -2.59227 D21 -0.32177 -0.00174 0.00000 -0.11976 -0.11943 -0.44120 D22 -2.77626 -0.00045 0.00000 -0.11166 -0.11294 -2.88920 D23 -0.76075 -0.00048 0.00000 -0.11173 -0.11235 -0.87310 D24 1.38701 -0.00088 0.00000 -0.10785 -0.10904 1.27798 D25 2.97963 0.00032 0.00000 -0.02422 -0.02414 2.95550 D26 -0.00152 0.00012 0.00000 -0.01282 -0.01295 -0.01447 D27 1.29512 0.00124 0.00000 0.02060 0.02084 1.31595 D28 -0.61206 0.00008 0.00000 0.00415 0.00517 -0.60689 D29 2.68997 -0.00012 0.00000 0.01554 0.01636 2.70633 D30 -2.29658 0.00100 0.00000 0.04896 0.05014 -2.24644 D31 -2.79953 0.00049 0.00000 -0.08332 -0.08323 -2.88277 D32 -0.63895 0.00031 0.00000 -0.07867 -0.07915 -0.71811 D33 1.38690 0.00081 0.00000 -0.08438 -0.08412 1.30277 D34 0.79507 -0.00156 0.00000 -0.12538 -0.12502 0.67005 D35 2.95565 -0.00174 0.00000 -0.12073 -0.12094 2.83471 D36 -1.30168 -0.00123 0.00000 -0.12645 -0.12591 -1.42759 D37 -1.33812 -0.00023 0.00000 0.05353 0.05386 -1.28426 D38 1.65195 0.00016 0.00000 0.04126 0.04125 1.69320 D39 -0.06840 -0.00030 0.00000 0.05344 0.05312 -0.01528 D40 2.91626 -0.00015 0.00000 0.04059 0.04037 2.95662 D41 1.23966 0.00047 0.00000 0.07088 0.07055 1.31020 D42 -3.06315 -0.00050 0.00000 0.06643 0.06644 -2.99671 D43 -0.07850 -0.00035 0.00000 0.05359 0.05369 -0.02481 D44 -1.75510 0.00027 0.00000 0.08387 0.08387 -1.67123 D45 0.37446 -0.00044 0.00000 -0.06635 -0.06788 0.30659 D46 2.73301 -0.00030 0.00000 -0.07279 -0.07245 2.66056 D47 -1.52450 -0.00041 0.00000 -0.07084 -0.07076 -1.59525 D48 0.82661 -0.00090 0.00000 -0.05436 -0.05547 0.77114 D49 -1.46817 -0.00068 0.00000 -0.06252 -0.06324 -1.53140 D50 2.74700 -0.00070 0.00000 -0.06242 -0.06297 2.68403 D51 -1.18166 0.00003 0.00000 -0.07308 -0.07249 -1.25415 D52 2.80675 0.00025 0.00000 -0.08123 -0.08026 2.72649 D53 0.73873 0.00022 0.00000 -0.08114 -0.07999 0.65874 D54 3.00672 -0.00092 0.00000 -0.07611 -0.07659 2.93013 D55 0.71195 -0.00070 0.00000 -0.08427 -0.08436 0.62759 D56 -1.35607 -0.00073 0.00000 -0.08417 -0.08409 -1.44016 D57 1.68869 -0.00006 0.00000 0.06752 0.06800 1.75668 D58 -1.94191 0.00066 0.00000 0.06762 0.06878 -1.87313 D59 -0.02320 -0.00086 0.00000 0.05014 0.05025 0.02705 D60 2.62940 -0.00014 0.00000 0.05025 0.05103 2.68043 D61 -2.68335 0.00012 0.00000 0.02720 0.02661 -2.65674 D62 -0.03076 0.00084 0.00000 0.02730 0.02739 -0.00336 D63 0.24522 -0.00076 0.00000 0.04846 0.04890 0.29412 D64 -1.24439 0.00067 0.00000 -0.01946 -0.01977 -1.26416 D65 1.93202 -0.00031 0.00000 -0.02003 -0.02109 1.91093 D66 1.91971 -0.00091 0.00000 0.01110 0.01208 1.93179 D67 0.43011 0.00051 0.00000 -0.05682 -0.05659 0.37351 D68 -2.67667 -0.00047 0.00000 -0.05739 -0.05792 -2.73459 D69 -1.67577 -0.00132 0.00000 0.03760 0.03895 -1.63683 D70 3.11781 0.00011 0.00000 -0.03032 -0.02972 3.08808 D71 0.01103 -0.00088 0.00000 -0.03089 -0.03105 -0.02002 D72 1.49042 0.00019 0.00000 0.01533 0.01415 1.50456 D73 -3.11279 0.00033 0.00000 -0.00635 -0.00689 -3.11968 D74 0.04100 -0.00056 0.00000 -0.01522 -0.01526 0.02574 D75 -2.09884 -0.00019 0.00000 0.00785 0.00723 -2.09161 D76 -0.41886 -0.00004 0.00000 -0.01383 -0.01381 -0.43267 D77 2.73492 -0.00094 0.00000 -0.02270 -0.02217 2.71275 D78 1.57053 -0.00056 0.00000 0.02904 0.02776 1.59829 D79 0.01480 0.00051 0.00000 0.02130 0.02138 0.03618 D80 -3.09939 -0.00027 0.00000 0.02091 0.02040 -3.07899 D81 -1.22284 0.00006 0.00000 -0.02365 -0.02219 -1.24503 D82 -0.03390 -0.00001 0.00000 -0.00434 -0.00435 -0.03825 D83 3.11743 -0.00073 0.00000 -0.01148 -0.01105 3.10638 D84 -0.31509 -0.00031 0.00000 0.16691 0.16690 -0.14819 D85 -2.48010 0.00003 0.00000 0.16276 0.16318 -2.31692 D86 1.75823 0.00005 0.00000 0.17207 0.17179 1.93002 D87 -2.42402 -0.00050 0.00000 0.17182 0.17206 -2.25196 D88 1.69415 -0.00016 0.00000 0.16767 0.16834 1.86249 D89 -0.35070 -0.00013 0.00000 0.17698 0.17695 -0.17375 D90 1.83120 0.00023 0.00000 0.17288 0.17241 2.00361 D91 -0.33381 0.00057 0.00000 0.16873 0.16869 -0.16512 D92 -2.37866 0.00059 0.00000 0.17803 0.17730 -2.20136 Item Value Threshold Converged? Maximum Force 0.013487 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.299562 0.001800 NO RMS Displacement 0.073948 0.001200 NO Predicted change in Energy=-2.031327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484014 -1.170386 1.475520 2 1 0 0.386052 -2.268163 1.462595 3 6 0 0.545431 1.512837 1.094014 4 1 0 0.494558 2.566021 0.770042 5 6 0 -0.514345 -0.396510 2.067557 6 1 0 -1.380907 -0.872025 2.550556 7 6 0 -0.487751 0.983833 1.862944 8 1 0 -1.347069 1.602152 2.164020 9 6 0 -0.146764 -0.770831 -0.575815 10 1 0 0.566957 -1.533979 -0.895650 11 6 0 -0.022824 0.621149 -0.755161 12 1 0 0.796253 1.137865 -1.262392 13 6 0 -1.600954 -1.071741 -0.488120 14 8 0 -2.264685 -2.090716 -0.383846 15 6 0 -1.405176 1.180244 -0.782946 16 8 0 -1.875249 2.297447 -0.928498 17 8 0 -2.326532 0.133784 -0.587977 18 6 0 1.856968 -0.630353 1.267965 19 1 0 2.496695 -0.962909 2.132327 20 1 0 2.311357 -1.085663 0.347157 21 6 0 1.898512 0.889437 1.166738 22 1 0 2.521403 1.199540 0.287242 23 1 0 2.404694 1.304457 2.083794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102215 0.000000 3 C 2.710905 3.802265 0.000000 4 H 3.802440 4.884746 1.103061 0.000000 5 C 1.395031 2.163279 2.390924 3.387924 0.000000 6 H 2.173166 2.501001 3.394092 4.302065 1.100151 7 C 2.394804 3.391061 1.392323 2.159325 1.395680 8 H 3.393208 4.298261 2.175878 2.502760 2.167346 9 C 2.183002 2.584765 2.912490 3.654752 2.694929 10 H 2.400318 2.476504 3.638999 4.426034 3.353154 11 C 2.905584 3.665207 2.130134 2.525165 3.040553 12 H 3.594674 4.381192 2.399201 2.502287 3.893654 13 C 2.865782 3.030661 3.713510 4.382632 2.857995 14 O 3.443776 3.235311 4.802751 5.534445 3.455922 15 C 3.767648 4.488036 2.727355 2.818003 3.377144 16 O 4.834386 5.628108 3.250517 2.927996 4.252741 17 O 3.722640 4.163209 3.602645 3.964662 3.258388 18 C 1.489872 2.209954 2.518661 3.510114 2.513395 19 H 2.127282 2.570417 3.318862 4.279921 3.064533 20 H 2.149317 2.519784 3.229318 4.100535 3.379246 21 C 2.517741 3.513617 1.491558 2.222473 2.878718 22 H 3.343577 4.238649 2.157198 2.491679 3.864281 23 H 3.191215 4.150231 2.116588 2.639338 3.378512 6 7 8 9 10 6 H 0.000000 7 C 2.171347 0.000000 8 H 2.504418 1.100632 0.000000 9 C 3.362669 3.023684 3.818177 0.000000 10 H 4.013564 3.880932 4.781255 1.092743 0.000000 11 C 3.873206 2.683686 3.352255 1.408948 2.238784 12 H 4.828898 3.382325 4.068131 2.236916 2.706627 13 C 3.053171 3.315435 3.774653 1.487584 2.253793 14 O 3.298028 4.202192 4.579401 2.502906 2.930886 15 C 3.914669 2.807309 2.977582 2.330922 3.356936 16 O 4.732202 3.382733 3.213421 3.539262 4.543707 17 O 3.428738 3.179735 3.269395 2.360056 3.353860 18 C 3.491028 2.908145 4.006600 2.726573 2.676173 19 H 3.901150 3.573415 4.621154 3.789301 3.635747 20 H 4.305046 3.796766 4.889726 2.644495 2.188262 21 C 3.971434 2.487542 3.469341 3.158502 3.449555 22 H 4.964071 3.403583 4.318503 3.427294 3.562474 23 H 4.391551 2.918529 3.764410 4.229690 4.506782 11 12 13 14 15 11 C 0.000000 12 H 1.093237 0.000000 13 C 2.329739 3.350890 0.000000 14 O 3.538083 4.534856 1.220541 0.000000 15 C 1.491395 2.253432 2.279625 3.405468 0.000000 16 O 2.504296 2.931389 3.408900 4.438950 1.220777 17 O 2.360625 3.348851 1.410576 2.234702 1.407831 18 C 3.031982 3.264111 3.903317 4.674309 4.257474 19 H 4.146662 4.339225 4.865112 5.502165 5.321327 20 H 3.094626 3.135325 4.000508 4.741800 4.497120 21 C 2.730788 2.679060 4.339474 5.349564 3.847102 22 H 2.809667 2.319766 4.770087 5.846605 4.069853 23 H 3.797291 3.716422 5.320364 6.278499 4.769564 16 17 18 19 20 16 O 0.000000 17 O 2.236302 0.000000 18 C 5.227419 4.640054 0.000000 19 H 6.253996 5.645025 1.125596 0.000000 20 H 5.531763 4.885852 1.123238 1.798958 0.000000 21 C 4.540240 4.636920 1.523724 2.172872 2.177883 22 H 4.691905 5.040270 2.179863 2.842734 2.295618 23 H 5.327086 5.558177 2.170039 2.269751 2.955891 21 22 23 21 C 0.000000 22 H 1.121459 0.000000 23 H 1.126700 1.803393 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 -1.319534 -1.383155 -0.278939 2 1 0 -1.194511 -2.471694 -0.159222 3 6 0 -1.254593 1.326640 -0.321284 4 1 0 -1.072918 2.410992 -0.232295 5 6 0 -0.815136 -0.752714 -1.416584 6 1 0 -0.324014 -1.335375 -2.210081 7 6 0 -0.773050 0.642222 -1.434052 8 1 0 -0.226350 1.167039 -2.232223 9 6 0 0.293354 -0.731060 1.039719 10 1 0 -0.115548 -1.403878 1.797480 11 6 0 0.239271 0.676804 1.051141 12 1 0 -0.200106 1.301186 1.833611 13 6 0 1.486389 -1.115434 0.238576 14 8 0 2.025048 -2.171582 -0.051459 15 6 0 1.405387 1.162664 0.258442 16 8 0 1.844599 2.263662 -0.033435 17 8 0 2.114558 0.053349 -0.240041 18 6 0 -2.387723 -0.749620 0.544057 19 1 0 -3.378365 -1.167570 0.211025 20 1 0 -2.267187 -1.046593 1.620599 21 6 0 -2.417809 0.769365 0.427794 22 1 0 -2.486398 1.231939 1.447103 23 1 0 -3.347570 1.076247 -0.129720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604666 0.8718788 0.6587841 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 469.8219590151 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014473 0.002172 -0.000217 Ang= -1.68 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) = -0.507903659020E-01 A.U. after 15 cycles NFock= 14 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 -0.003466053 0.000355744 -0.000442981 2 1 0.000340281 -0.000146931 0.000046511 3 6 0.002671530 0.001989112 -0.000813421 4 1 0.001393211 0.000060626 0.000132266 5 6 0.004011864 -0.002639260 0.000331277 6 1 -0.000245983 -0.000221084 -0.000166857 7 6 -0.002635757 -0.001042777 0.003010966 8 1 0.000162856 0.000621691 -0.000155814 9 6 0.001726010 0.000462355 0.002112720 10 1 -0.000877761 0.000176141 -0.000931077 11 6 -0.002119159 0.000742039 -0.001455389 12 1 0.000230544 -0.000558628 0.000111082 13 6 -0.000163547 0.000113272 -0.001767986 14 8 0.000090680 0.000048410 0.001079058 15 6 0.000310057 -0.000614905 -0.000433737 16 8 -0.000258186 -0.000008706 -0.000257337 17 8 -0.000066340 -0.000533501 -0.001025428 18 6 -0.000582163 0.001073838 0.000175666 19 1 -0.000426870 0.000370893 0.000307581 20 1 0.000186050 -0.000186657 0.000297077 21 6 -0.000218279 0.000076476 0.000569384 22 1 -0.000422438 -0.000156392 -0.000311488 23 1 0.000359453 0.000018242 -0.000412073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011864 RMS 0.001163759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574294 RMS 0.000556339 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 18 19 25 26 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 --- -0.19584 0.00139 0.00286 0.00454 0.00959 Eigenvalues --- 0.01135 0.01649 0.01694 0.01919 0.02190 Eigenvalues --- 0.02272 0.02467 0.02803 0.02981 0.03432 Eigenvalues --- 0.03507 0.03642 0.03695 0.03902 0.04064 Eigenvalues --- 0.04123 0.04521 0.04883 0.05339 0.05663 Eigenvalues --- 0.06073 0.06795 0.06845 0.07326 0.07551 Eigenvalues --- 0.07936 0.08445 0.08690 0.09350 0.10369 Eigenvalues --- 0.11256 0.11727 0.14803 0.15895 0.18929 Eigenvalues --- 0.23652 0.27159 0.27967 0.30197 0.31383 Eigenvalues --- 0.31892 0.32234 0.32263 0.32344 0.32830 Eigenvalues --- 0.33260 0.34944 0.35236 0.36543 0.37006 Eigenvalues --- 0.37236 0.39680 0.43106 0.44525 0.54303 Eigenvalues --- 0.68476 1.18338 1.19173 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.52737 -0.27843 -0.25978 0.22219 -0.18178 D42 D39 D30 R6 D60 1 0.17442 0.15137 -0.14731 0.13406 -0.13129 RFO step: Lambda0=2.577273056D-05 Lambda=-7.06532534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664949 RMS(Int)= 0.00047358 Iteration 2 RMS(Cart)= 0.00053314 RMS(Int)= 0.00011378 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08289 0.00012 0.00000 0.00094 0.00094 2.08383 R2 2.63623 -0.00265 0.00000 -0.00467 -0.00463 2.63159 R3 4.12528 0.00055 0.00000 -0.03579 -0.03586 4.08942 R4 2.81545 0.00017 0.00000 0.00117 0.00113 2.81658 R5 2.08448 -0.00005 0.00000 -0.00048 -0.00048 2.08400 R6 2.63111 0.00357 0.00000 0.00826 0.00828 2.63939 R7 2.81864 -0.00119 0.00000 -0.00164 -0.00162 2.81701 R8 2.07898 0.00029 0.00000 0.00075 0.00078 2.07977 R9 2.63745 0.00169 0.00000 0.00171 0.00179 2.63924 R10 5.76966 -0.00011 0.00000 -0.01421 -0.01423 5.75543 R11 2.07989 0.00018 0.00000 -0.00007 -0.00007 2.07982 R12 5.30504 0.00227 0.00000 0.02422 0.02430 5.32934 R13 2.06498 -0.00042 0.00000 0.00027 0.00027 2.06526 R14 2.66253 -0.00027 0.00000 0.00184 0.00173 2.66426 R15 2.81113 -0.00009 0.00000 0.00126 0.00125 2.81238 R16 2.06592 -0.00014 0.00000 -0.00027 -0.00027 2.06565 R17 2.81833 -0.00106 0.00000 -0.00336 -0.00344 2.81488 R18 2.30649 0.00000 0.00000 0.00012 0.00012 2.30661 R19 2.66560 -0.00030 0.00000 -0.00308 -0.00302 2.66258 R20 2.30693 0.00012 0.00000 -0.00001 -0.00001 2.30692 R21 2.66042 0.00011 0.00000 -0.00080 -0.00078 2.65964 R22 2.12707 -0.00012 0.00000 0.00077 0.00077 2.12784 R23 2.12261 -0.00009 0.00000 -0.00088 -0.00088 2.12173 R24 2.87942 -0.00047 0.00000 -0.00359 -0.00362 2.87580 R25 2.11925 -0.00003 0.00000 0.00174 0.00174 2.12099 R26 2.12916 -0.00017 0.00000 -0.00144 -0.00144 2.12771 A1 2.08734 0.00039 0.00000 0.00317 0.00316 2.09049 A2 1.71691 -0.00025 0.00000 -0.00292 -0.00289 1.71402 A3 2.02782 0.00000 0.00000 -0.00010 -0.00003 2.02779 A4 1.66139 0.00037 0.00000 0.01042 0.01038 1.67177 A5 2.11477 -0.00060 0.00000 -0.00978 -0.01005 2.10472 A6 1.63987 0.00044 0.00000 0.01133 0.01140 1.65127 A7 2.08374 0.00157 0.00000 0.01008 0.01026 2.09400 A8 2.04341 -0.00087 0.00000 -0.01503 -0.01483 2.02857 A9 2.07995 -0.00068 0.00000 0.00802 0.00760 2.08755 A10 2.10627 -0.00032 0.00000 -0.00140 -0.00133 2.10494 A11 2.06325 0.00035 0.00000 0.00005 -0.00015 2.06310 A12 2.10232 -0.00004 0.00000 0.00105 0.00117 2.10350 A13 1.21119 0.00041 0.00000 -0.00009 -0.00013 1.21107 A14 2.06108 -0.00039 0.00000 0.00141 0.00139 2.06246 A15 2.11412 0.00004 0.00000 -0.00236 -0.00232 2.11180 A16 1.26129 0.00119 0.00000 0.01707 0.01718 1.27847 A17 2.09513 0.00041 0.00000 0.00133 0.00133 2.09645 A18 1.77332 -0.00089 0.00000 -0.01621 -0.01629 1.75703 A19 1.53415 0.00000 0.00000 0.00015 0.00024 1.53440 A20 1.52927 0.00028 0.00000 0.01223 0.01225 1.54152 A21 1.84941 0.00045 0.00000 0.01491 0.01477 1.86418 A22 1.76200 -0.00017 0.00000 -0.01166 -0.01169 1.75031 A23 2.20838 0.00014 0.00000 0.00257 0.00230 2.21068 A24 2.11119 -0.00029 0.00000 -0.00772 -0.00766 2.10352 A25 1.86852 -0.00013 0.00000 -0.00303 -0.00298 1.86554 A26 2.20424 -0.00059 0.00000 -0.00172 -0.00171 2.20253 A27 1.86628 0.00023 0.00000 0.00112 0.00111 1.86739 A28 2.10437 0.00044 0.00000 0.00187 0.00189 2.10626 A29 1.54578 -0.00026 0.00000 0.00283 0.00274 1.54852 A30 1.57957 -0.00034 0.00000 -0.01384 -0.01380 1.56578 A31 1.62244 0.00039 0.00000 -0.00092 -0.00095 1.62149 A32 2.35393 0.00005 0.00000 -0.00171 -0.00173 2.35220 A33 1.90264 -0.00004 0.00000 0.00197 0.00191 1.90455 A34 2.02619 -0.00001 0.00000 0.00017 0.00014 2.02634 A35 1.21675 -0.00002 0.00000 -0.00633 -0.00643 1.21033 A36 1.87784 0.00011 0.00000 0.00179 0.00188 1.87971 A37 1.60214 0.00042 0.00000 0.01231 0.01226 1.61440 A38 2.34928 0.00006 0.00000 -0.00022 -0.00024 2.34904 A39 1.90220 0.00006 0.00000 0.00090 0.00090 1.90310 A40 2.03170 -0.00012 0.00000 -0.00065 -0.00066 2.03104 A41 1.88433 -0.00012 0.00000 -0.00050 -0.00055 1.88378 A42 1.88565 -0.00054 0.00000 -0.00866 -0.00848 1.87717 A43 1.91778 -0.00040 0.00000 0.00228 0.00247 1.92025 A44 1.97786 0.00143 0.00000 0.00627 0.00564 1.98349 A45 1.85443 0.00029 0.00000 0.00195 0.00185 1.85628 A46 1.90732 -0.00045 0.00000 -0.00181 -0.00158 1.90574 A47 1.91646 -0.00040 0.00000 -0.00044 -0.00031 1.91615 A48 1.97728 -0.00032 0.00000 0.00284 0.00222 1.97949 A49 1.92843 -0.00013 0.00000 -0.00838 -0.00819 1.92023 A50 1.86846 0.00035 0.00000 0.00761 0.00777 1.87622 A51 1.92096 0.00010 0.00000 -0.00379 -0.00365 1.91731 A52 1.90242 0.00006 0.00000 0.00410 0.00424 1.90665 A53 1.86182 -0.00004 0.00000 -0.00215 -0.00220 1.85962 D1 0.03570 -0.00036 0.00000 -0.00228 -0.00233 0.03337 D2 -2.94535 -0.00029 0.00000 -0.00028 -0.00035 -2.94570 D3 1.82803 -0.00035 0.00000 0.00129 0.00129 1.82932 D4 -1.15303 -0.00028 0.00000 0.00328 0.00328 -1.14975 D5 -2.74799 0.00031 0.00000 0.01945 0.01930 -2.72869 D6 0.55414 0.00037 0.00000 0.02145 0.02129 0.57543 D7 -0.87331 0.00023 0.00000 -0.01133 -0.01127 -0.88457 D8 -3.09736 -0.00008 0.00000 -0.02053 -0.02062 -3.11798 D9 1.24017 -0.00002 0.00000 -0.01754 -0.01749 1.22267 D10 -2.98466 -0.00021 0.00000 -0.01638 -0.01631 -3.00097 D11 1.07446 -0.00052 0.00000 -0.02558 -0.02566 1.04880 D12 -0.87119 -0.00046 0.00000 -0.02260 -0.02254 -0.89373 D13 1.17242 0.00028 0.00000 -0.00960 -0.00945 1.16298 D14 -1.05163 -0.00003 0.00000 -0.01881 -0.01880 -1.07043 D15 -2.99729 0.00003 0.00000 -0.01582 -0.01568 -3.01296 D16 -1.12046 0.00002 0.00000 -0.03925 -0.03933 -1.15979 D17 0.89564 -0.00015 0.00000 -0.04054 -0.04052 0.85512 D18 3.04672 0.00005 0.00000 -0.03491 -0.03498 3.01174 D19 1.67481 -0.00054 0.00000 -0.05955 -0.05950 1.61531 D20 -2.59227 -0.00071 0.00000 -0.06083 -0.06069 -2.65296 D21 -0.44120 -0.00051 0.00000 -0.05520 -0.05515 -0.49635 D22 -2.88920 0.00008 0.00000 -0.04178 -0.04195 -2.93116 D23 -0.87310 -0.00009 0.00000 -0.04306 -0.04315 -0.91625 D24 1.27798 0.00011 0.00000 -0.03743 -0.03761 1.24037 D25 2.95550 0.00046 0.00000 0.01621 0.01628 2.97177 D26 -0.01447 -0.00003 0.00000 0.01353 0.01352 -0.00095 D27 1.31595 0.00078 0.00000 0.02679 0.02681 1.34276 D28 -0.60689 0.00031 0.00000 0.02067 0.02084 -0.58605 D29 2.70633 -0.00018 0.00000 0.01799 0.01809 2.72441 D30 -2.24644 0.00063 0.00000 0.03125 0.03137 -2.21506 D31 -2.88277 0.00014 0.00000 -0.04471 -0.04467 -2.92743 D32 -0.71811 -0.00007 0.00000 -0.05405 -0.05410 -0.77221 D33 1.30277 0.00001 0.00000 -0.05668 -0.05665 1.24612 D34 0.67005 -0.00029 0.00000 -0.05488 -0.05480 0.61526 D35 2.83471 -0.00050 0.00000 -0.06423 -0.06423 2.77048 D36 -1.42759 -0.00042 0.00000 -0.06685 -0.06678 -1.49438 D37 -1.28426 0.00022 0.00000 0.01948 0.01950 -1.26476 D38 1.69320 0.00018 0.00000 0.01734 0.01734 1.71054 D39 -0.01528 -0.00069 0.00000 -0.00555 -0.00564 -0.02092 D40 2.95662 -0.00024 0.00000 -0.00328 -0.00329 2.95333 D41 1.31020 0.00019 0.00000 0.00587 0.00580 1.31600 D42 -2.99671 -0.00060 0.00000 -0.00333 -0.00342 -3.00013 D43 -0.02481 -0.00014 0.00000 -0.00106 -0.00107 -0.02588 D44 -1.67123 0.00028 0.00000 0.00809 0.00802 -1.66321 D45 0.30659 -0.00024 0.00000 -0.01505 -0.01508 0.29151 D46 2.66056 -0.00018 0.00000 -0.01643 -0.01644 2.64412 D47 -1.59525 -0.00019 0.00000 -0.01715 -0.01712 -1.61238 D48 0.77114 -0.00001 0.00000 -0.01433 -0.01449 0.75666 D49 -1.53140 -0.00004 0.00000 -0.01312 -0.01323 -1.54463 D50 2.68403 -0.00010 0.00000 -0.01744 -0.01762 2.66642 D51 -1.25415 0.00009 0.00000 -0.02119 -0.02114 -1.27529 D52 2.72649 0.00005 0.00000 -0.01998 -0.01988 2.70661 D53 0.65874 0.00000 0.00000 -0.02430 -0.02427 0.63447 D54 2.93013 -0.00027 0.00000 -0.02133 -0.02137 2.90877 D55 0.62759 -0.00030 0.00000 -0.02012 -0.02011 0.60749 D56 -1.44016 -0.00036 0.00000 -0.02444 -0.02450 -1.46466 D57 1.75668 0.00015 0.00000 0.00904 0.00912 1.76580 D58 -1.87313 0.00049 0.00000 0.01240 0.01253 -1.86060 D59 0.02705 -0.00064 0.00000 -0.01989 -0.01990 0.00715 D60 2.68043 -0.00030 0.00000 -0.01653 -0.01650 2.66393 D61 -2.65674 0.00009 0.00000 0.00091 0.00087 -2.65587 D62 -0.00336 0.00043 0.00000 0.00427 0.00428 0.00092 D63 0.29412 -0.00023 0.00000 0.01345 0.01337 0.30749 D64 -1.26416 0.00050 0.00000 0.03011 0.03003 -1.23413 D65 1.91093 0.00010 0.00000 0.01344 0.01329 1.92422 D66 1.93179 -0.00007 0.00000 0.01903 0.01902 1.95081 D67 0.37351 0.00066 0.00000 0.03568 0.03568 0.40919 D68 -2.73459 0.00026 0.00000 0.01901 0.01894 -2.71565 D69 -1.63683 -0.00062 0.00000 0.00279 0.00284 -1.63399 D70 3.08808 0.00012 0.00000 0.01944 0.01950 3.10758 D71 -0.02002 -0.00029 0.00000 0.00277 0.00276 -0.01726 D72 1.50456 0.00001 0.00000 0.00114 0.00106 1.50562 D73 -3.11968 0.00014 0.00000 -0.00229 -0.00233 -3.12201 D74 0.02574 -0.00044 0.00000 -0.01003 -0.01002 0.01572 D75 -2.09161 -0.00002 0.00000 0.00308 0.00304 -2.08857 D76 -0.43267 0.00011 0.00000 -0.00035 -0.00035 -0.43302 D77 2.71275 -0.00046 0.00000 -0.00809 -0.00804 2.70471 D78 1.59829 -0.00013 0.00000 -0.00631 -0.00640 1.59190 D79 0.03618 0.00000 0.00000 -0.00908 -0.00906 0.02712 D80 -3.07899 -0.00032 0.00000 -0.02219 -0.02225 -3.10123 D81 -1.24503 0.00013 0.00000 0.01418 0.01430 -1.23073 D82 -0.03825 0.00026 0.00000 0.01176 0.01174 -0.02651 D83 3.10638 -0.00020 0.00000 0.00561 0.00563 3.11201 D84 -0.14819 -0.00021 0.00000 0.06639 0.06638 -0.08182 D85 -2.31692 0.00013 0.00000 0.07822 0.07828 -2.23864 D86 1.93002 0.00008 0.00000 0.08058 0.08055 2.01057 D87 -2.25196 -0.00014 0.00000 0.07456 0.07458 -2.17739 D88 1.86249 0.00019 0.00000 0.08639 0.08648 1.94898 D89 -0.17375 0.00014 0.00000 0.08875 0.08876 -0.08500 D90 2.00361 -0.00001 0.00000 0.07350 0.07342 2.07703 D91 -0.16512 0.00032 0.00000 0.08533 0.08533 -0.07979 D92 -2.20136 0.00028 0.00000 0.08769 0.08760 -2.11376 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.102232 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-3.820411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468714 -1.169974 1.460243 2 1 0 0.365050 -2.267505 1.434620 3 6 0 0.559716 1.519988 1.108855 4 1 0 0.534173 2.579542 0.804097 5 6 0 -0.520954 -0.395664 2.060474 6 1 0 -1.391498 -0.870624 2.537770 7 6 0 -0.483289 0.987393 1.869950 8 1 0 -1.337727 1.610380 2.175124 9 6 0 -0.134775 -0.755094 -0.576098 10 1 0 0.584095 -1.508146 -0.908575 11 6 0 -0.035765 0.639929 -0.754506 12 1 0 0.775957 1.170146 -1.259316 13 6 0 -1.585133 -1.078654 -0.494584 14 8 0 -2.231048 -2.107607 -0.376593 15 6 0 -1.425615 1.175108 -0.781488 16 8 0 -1.914064 2.284775 -0.924095 17 8 0 -2.330416 0.112386 -0.600411 18 6 0 1.849290 -0.635554 1.287307 19 1 0 2.450070 -0.949459 2.186426 20 1 0 2.338269 -1.114596 0.397341 21 6 0 1.904979 0.879248 1.152471 22 1 0 2.493763 1.159227 0.238865 23 1 0 2.456845 1.310245 2.034186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102714 0.000000 3 C 2.714341 3.806458 0.000000 4 H 3.807056 4.890810 1.102807 0.000000 5 C 1.392579 2.163443 2.396487 3.397591 0.000000 6 H 2.170498 2.500735 3.400596 4.314797 1.100565 7 C 2.393407 3.391688 1.396703 2.169379 1.396626 8 H 3.391851 4.299510 2.178392 2.514558 2.168980 9 C 2.164026 2.565190 2.915026 3.670453 2.688836 10 H 2.395615 2.472887 3.638710 4.432260 3.357678 11 C 2.904369 3.661434 2.145044 2.552679 3.038417 12 H 3.600911 4.386751 2.403618 2.510484 3.892910 13 C 2.836896 2.989717 3.731532 4.422717 2.850837 14 O 3.397328 3.169508 4.811898 5.568648 3.434307 15 C 3.756760 4.468691 2.762947 2.885703 3.370829 16 O 4.826799 5.610807 3.292017 3.011213 4.246547 17 O 3.704844 4.131678 3.640851 4.033035 3.257695 18 C 1.490470 2.210868 2.518175 3.507116 2.504675 19 H 2.121730 2.578714 3.291316 4.246803 3.024820 20 H 2.151294 2.509730 3.257381 4.131206 3.384972 21 C 2.521287 3.514690 1.490699 2.211667 2.887044 22 H 3.319302 4.207582 2.151179 2.485312 3.850256 23 H 3.230102 4.187527 2.121162 2.611685 3.431925 6 7 8 9 10 6 H 0.000000 7 C 2.173259 0.000000 8 H 2.507944 1.100595 0.000000 9 C 3.359891 3.023387 3.822536 0.000000 10 H 4.023269 3.884227 4.788298 1.092887 0.000000 11 C 3.867669 2.684916 3.349569 1.409866 2.241024 12 H 4.824983 3.378076 4.056704 2.236687 2.707966 13 C 3.045642 3.327706 3.797296 1.488246 2.249756 14 O 3.275436 4.204835 4.597033 2.502690 2.927010 15 C 3.899186 2.820166 2.989773 2.331122 3.354837 16 O 4.713186 3.396617 3.223683 3.539460 4.541727 17 O 3.419949 3.206275 3.306510 2.360922 3.348949 18 C 3.481612 2.900750 3.998690 2.724533 2.680304 19 H 3.858406 3.529326 4.571685 3.788237 3.656915 20 H 4.307217 3.814200 4.909069 2.681934 2.222032 21 C 3.980937 2.496055 3.477861 3.133627 3.419400 22 H 4.949800 3.398942 4.316592 3.352313 3.475389 23 H 4.451913 2.962363 3.809032 4.218495 4.484458 11 12 13 14 15 11 C 0.000000 12 H 1.093094 0.000000 13 C 2.328440 3.349129 0.000000 14 O 3.537095 4.534859 1.220603 0.000000 15 C 1.489573 2.252834 2.277543 3.404245 0.000000 16 O 2.502456 2.931038 3.406660 4.437709 1.220771 17 O 2.359549 3.347023 1.408979 2.233459 1.407420 18 C 3.057660 3.301194 3.894449 4.645930 4.275910 19 H 4.165886 4.378186 4.846377 5.461065 5.323836 20 H 3.168777 3.225736 4.023668 4.739589 4.560614 21 C 2.731359 2.678811 4.327477 5.325980 3.862717 22 H 2.766761 2.279369 4.709932 5.777096 4.050049 23 H 3.799898 3.700292 5.332833 6.282508 4.797893 16 17 18 19 20 16 O 0.000000 17 O 2.235485 0.000000 18 C 5.251805 4.646809 0.000000 19 H 6.259495 5.634449 1.126006 0.000000 20 H 5.602165 4.929261 1.122774 1.800166 0.000000 21 C 4.568667 4.647498 1.521810 2.170336 2.175632 22 H 4.695559 5.007291 2.176193 2.870795 2.284636 23 H 5.367120 5.594089 2.170964 2.264837 2.927998 21 22 23 21 C 0.000000 22 H 1.122378 0.000000 23 H 1.125938 1.802040 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 -1.303214 -1.373607 -0.281918 2 1 0 -1.169201 -2.461519 -0.161645 3 6 0 -1.272893 1.340331 -0.317537 4 1 0 -1.120328 2.428633 -0.225298 5 6 0 -0.809837 -0.737463 -1.418218 6 1 0 -0.314354 -1.315184 -2.213188 7 6 0 -0.781278 0.658791 -1.433152 8 1 0 -0.240328 1.191611 -2.229887 9 6 0 0.280737 -0.719326 1.039455 10 1 0 -0.127172 -1.383966 1.805135 11 6 0 0.250619 0.690206 1.045351 12 1 0 -0.182111 1.323374 1.824259 13 6 0 1.472956 -1.122956 0.245370 14 8 0 1.986711 -2.189400 -0.052327 15 6 0 1.423963 1.154046 0.253552 16 8 0 1.879861 2.247012 -0.042865 17 8 0 2.123924 0.032765 -0.229786 18 6 0 -2.393964 -0.752490 0.521810 19 1 0 -3.372054 -1.154047 0.134535 20 1 0 -2.318345 -1.082470 1.592332 21 6 0 -2.414271 0.767558 0.451468 22 1 0 -2.433036 1.196913 1.488307 23 1 0 -3.363931 1.103096 -0.051817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606655 0.8711465 0.6580046 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 469.7192231410 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001264 -0.000123 0.003049 Ang= -0.38 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) = -0.512211876236E-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 0.000127465 -0.001012249 -0.002189173 2 1 0.000317247 0.000039347 0.000235372 3 6 -0.001531189 -0.000994271 0.001032650 4 1 -0.000339130 -0.000297617 -0.000096257 5 6 0.000306778 0.001425423 0.001260929 6 1 -0.000309208 0.000176955 -0.000274389 7 6 0.001633362 0.000130451 0.000704215 8 1 0.000435278 0.000529266 -0.000012280 9 6 0.000769533 0.000089243 0.001333333 10 1 -0.000178328 0.000555617 -0.000845508 11 6 0.000177592 0.000814795 0.000245388 12 1 -0.000023155 -0.000343777 -0.000017087 13 6 -0.000371066 -0.000980473 -0.000512635 14 8 -0.000074095 -0.000315237 0.000411731 15 6 0.000476388 0.000541568 -0.000996030 16 8 -0.000361610 0.000165990 -0.000069677 17 8 -0.000731017 -0.000175268 -0.000702898 18 6 0.000128140 -0.000660491 0.000803429 19 1 -0.000034121 0.000191532 0.000107810 20 1 -0.000033791 -0.000310650 0.000094323 21 6 -0.000411829 0.000371157 -0.000523399 22 1 0.000015068 0.000067089 -0.000015788 23 1 0.000011688 -0.000008402 0.000025940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189173 RMS 0.000644847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201821 RMS 0.000292248 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 19 25 26 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 --- -0.19629 0.00081 0.00430 0.00453 0.00985 Eigenvalues --- 0.01005 0.01648 0.01684 0.01895 0.02087 Eigenvalues --- 0.02284 0.02452 0.02786 0.02985 0.03395 Eigenvalues --- 0.03510 0.03641 0.03696 0.03915 0.04079 Eigenvalues --- 0.04126 0.04460 0.04878 0.05331 0.05675 Eigenvalues --- 0.06089 0.06787 0.06871 0.07322 0.07552 Eigenvalues --- 0.07941 0.08503 0.08572 0.09375 0.10382 Eigenvalues --- 0.11250 0.11757 0.14808 0.15901 0.18936 Eigenvalues --- 0.23656 0.27196 0.27971 0.30200 0.31392 Eigenvalues --- 0.31882 0.32234 0.32263 0.32344 0.32826 Eigenvalues --- 0.33268 0.34950 0.35290 0.36545 0.37021 Eigenvalues --- 0.37246 0.39676 0.43101 0.44661 0.54311 Eigenvalues --- 0.68497 1.18338 1.19170 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.52775 -0.27905 -0.26529 0.22302 -0.18392 D42 D39 D30 R6 D60 1 0.17519 0.15365 -0.14780 0.13460 -0.12904 RFO step: Lambda0=1.118534880D-06 Lambda=-6.21592280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05153807 RMS(Int)= 0.00133388 Iteration 2 RMS(Cart)= 0.00162754 RMS(Int)= 0.00040136 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00040136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08383 -0.00007 0.00000 -0.00089 -0.00089 2.08294 R2 2.63159 0.00099 0.00000 0.00130 0.00154 2.63314 R3 4.08942 -0.00011 0.00000 0.02998 0.02975 4.11917 R4 2.81658 -0.00055 0.00000 -0.00185 -0.00194 2.81464 R5 2.08400 -0.00025 0.00000 -0.00103 -0.00103 2.08297 R6 2.63939 -0.00220 0.00000 -0.01627 -0.01610 2.62329 R7 2.81701 -0.00003 0.00000 -0.00296 -0.00296 2.81405 R8 2.07977 0.00004 0.00000 -0.00077 -0.00065 2.07911 R9 2.63924 -0.00037 0.00000 0.00025 0.00064 2.63989 R10 5.75543 0.00040 0.00000 0.06014 0.06013 5.81556 R11 2.07982 -0.00004 0.00000 -0.00001 -0.00001 2.07982 R12 5.32934 0.00102 0.00000 0.08842 0.08846 5.41780 R13 2.06526 -0.00024 0.00000 -0.00180 -0.00180 2.06346 R14 2.66426 0.00028 0.00000 -0.00665 -0.00714 2.65712 R15 2.81238 0.00068 0.00000 0.00020 0.00027 2.81264 R16 2.06565 -0.00018 0.00000 -0.00031 -0.00031 2.06534 R17 2.81488 0.00013 0.00000 -0.00221 -0.00250 2.81238 R18 2.30661 0.00034 0.00000 -0.00006 -0.00006 2.30655 R19 2.66258 0.00055 0.00000 0.00237 0.00275 2.66533 R20 2.30692 0.00030 0.00000 -0.00054 -0.00054 2.30638 R21 2.65964 0.00082 0.00000 0.00432 0.00428 2.66392 R22 2.12784 0.00001 0.00000 0.00043 0.00043 2.12828 R23 2.12173 0.00004 0.00000 -0.00048 -0.00048 2.12126 R24 2.87580 0.00037 0.00000 0.00542 0.00531 2.88111 R25 2.12099 0.00004 0.00000 0.00025 0.00025 2.12123 R26 2.12771 0.00002 0.00000 0.00079 0.00079 2.12851 A1 2.09049 0.00027 0.00000 0.00315 0.00346 2.09395 A2 1.71402 0.00015 0.00000 -0.00162 -0.00158 1.71244 A3 2.02779 -0.00010 0.00000 0.00524 0.00556 2.03335 A4 1.67177 0.00002 0.00000 0.01073 0.00998 1.68175 A5 2.10472 -0.00025 0.00000 -0.01175 -0.01238 2.09234 A6 1.65127 0.00004 0.00000 -0.00056 0.00010 1.65137 A7 2.09400 -0.00042 0.00000 -0.01316 -0.01302 2.08098 A8 2.02857 0.00011 0.00000 0.00761 0.00811 2.03669 A9 2.08755 0.00030 0.00000 0.01460 0.01370 2.10125 A10 2.10494 -0.00015 0.00000 0.00398 0.00386 2.10880 A11 2.06310 0.00012 0.00000 0.00223 0.00161 2.06471 A12 2.10350 0.00000 0.00000 -0.00758 -0.00690 2.09660 A13 1.21107 0.00018 0.00000 0.01168 0.01103 1.22210 A14 2.06246 -0.00002 0.00000 0.00115 0.00086 2.06333 A15 2.11180 -0.00028 0.00000 -0.01183 -0.01166 2.10013 A16 1.27847 -0.00040 0.00000 0.01210 0.01210 1.29057 A17 2.09645 0.00025 0.00000 0.00901 0.00905 2.10551 A18 1.75703 -0.00002 0.00000 -0.03535 -0.03579 1.72124 A19 1.53440 0.00011 0.00000 0.00911 0.00982 1.54422 A20 1.54152 0.00008 0.00000 0.00256 0.00329 1.54481 A21 1.86418 0.00014 0.00000 0.01071 0.01007 1.87425 A22 1.75031 -0.00004 0.00000 -0.01710 -0.01740 1.73292 A23 2.21068 -0.00020 0.00000 -0.01229 -0.01240 2.19828 A24 2.10352 -0.00005 0.00000 0.00736 0.00744 2.11096 A25 1.86554 0.00015 0.00000 0.00614 0.00631 1.87185 A26 2.20253 -0.00022 0.00000 -0.00925 -0.00917 2.19336 A27 1.86739 0.00005 0.00000 -0.00055 -0.00057 1.86682 A28 2.10626 0.00010 0.00000 0.00342 0.00338 2.10963 A29 1.54852 -0.00008 0.00000 -0.00479 -0.00558 1.54294 A30 1.56578 0.00010 0.00000 0.01825 0.01856 1.58433 A31 1.62149 0.00003 0.00000 -0.02314 -0.02305 1.59844 A32 2.35220 0.00002 0.00000 0.00254 0.00274 2.35493 A33 1.90455 -0.00019 0.00000 -0.00563 -0.00586 1.89869 A34 2.02634 0.00017 0.00000 0.00316 0.00318 2.02951 A35 1.21033 -0.00008 0.00000 -0.02084 -0.02114 1.18919 A36 1.87971 0.00017 0.00000 -0.01401 -0.01327 1.86644 A37 1.61440 -0.00001 0.00000 0.04414 0.04340 1.65780 A38 2.34904 0.00006 0.00000 0.00442 0.00400 2.35304 A39 1.90310 0.00004 0.00000 -0.00091 -0.00079 1.90231 A40 2.03104 -0.00010 0.00000 -0.00352 -0.00321 2.02783 A41 1.88378 -0.00004 0.00000 0.00153 0.00127 1.88505 A42 1.87717 0.00039 0.00000 0.00060 0.00105 1.87822 A43 1.92025 -0.00019 0.00000 -0.00320 -0.00253 1.91773 A44 1.98349 -0.00050 0.00000 -0.00131 -0.00317 1.98032 A45 1.85628 -0.00007 0.00000 0.00133 0.00105 1.85734 A46 1.90574 0.00005 0.00000 -0.00370 -0.00313 1.90261 A47 1.91615 0.00035 0.00000 0.00629 0.00682 1.92297 A48 1.97949 0.00020 0.00000 0.00481 0.00303 1.98252 A49 1.92023 0.00010 0.00000 0.00112 0.00160 1.92183 A50 1.87622 -0.00025 0.00000 -0.00248 -0.00186 1.87436 A51 1.91731 -0.00009 0.00000 0.00203 0.00246 1.91977 A52 1.90665 0.00001 0.00000 -0.00356 -0.00301 1.90364 A53 1.85962 0.00002 0.00000 -0.00254 -0.00277 1.85685 D1 0.03337 -0.00033 0.00000 -0.01392 -0.01394 0.01943 D2 -2.94570 -0.00013 0.00000 -0.00376 -0.00367 -2.94937 D3 1.82932 -0.00008 0.00000 -0.00854 -0.00883 1.82049 D4 -1.14975 0.00012 0.00000 0.00162 0.00144 -1.14830 D5 -2.72869 -0.00007 0.00000 -0.00490 -0.00513 -2.73382 D6 0.57543 0.00013 0.00000 0.00527 0.00514 0.58057 D7 -0.88457 -0.00004 0.00000 -0.06713 -0.06717 -0.95174 D8 -3.11798 0.00012 0.00000 -0.05712 -0.05720 3.10801 D9 1.22267 -0.00007 0.00000 -0.06040 -0.06023 1.16244 D10 -3.00097 -0.00035 0.00000 -0.07252 -0.07273 -3.07370 D11 1.04880 -0.00020 0.00000 -0.06251 -0.06276 0.98605 D12 -0.89373 -0.00039 0.00000 -0.06579 -0.06579 -0.95952 D13 1.16298 -0.00011 0.00000 -0.06215 -0.06172 1.10126 D14 -1.07043 0.00004 0.00000 -0.05214 -0.05175 -1.12218 D15 -3.01296 -0.00015 0.00000 -0.05542 -0.05478 -3.06775 D16 -1.15979 0.00001 0.00000 -0.07694 -0.07703 -1.23682 D17 0.85512 0.00004 0.00000 -0.07671 -0.07652 0.77860 D18 3.01174 -0.00001 0.00000 -0.07186 -0.07182 2.93991 D19 1.61531 -0.00016 0.00000 -0.08592 -0.08581 1.52950 D20 -2.65296 -0.00013 0.00000 -0.08569 -0.08530 -2.73827 D21 -0.49635 -0.00018 0.00000 -0.08084 -0.08060 -0.57695 D22 -2.93116 -0.00016 0.00000 -0.07578 -0.07631 -3.00747 D23 -0.91625 -0.00013 0.00000 -0.07554 -0.07580 -0.99205 D24 1.24037 -0.00018 0.00000 -0.07069 -0.07110 1.16927 D25 2.97177 -0.00029 0.00000 -0.02025 -0.02011 2.95167 D26 -0.00095 -0.00005 0.00000 -0.00997 -0.00976 -0.01071 D27 1.34276 -0.00007 0.00000 0.01501 0.01555 1.35832 D28 -0.58605 -0.00028 0.00000 0.00609 0.00636 -0.57969 D29 2.72441 -0.00005 0.00000 0.01637 0.01671 2.74112 D30 -2.21506 -0.00006 0.00000 0.04135 0.04202 -2.17304 D31 -2.92743 0.00001 0.00000 -0.06255 -0.06216 -2.98960 D32 -0.77221 0.00010 0.00000 -0.05556 -0.05551 -0.82772 D33 1.24612 0.00004 0.00000 -0.05937 -0.05898 1.18713 D34 0.61526 0.00013 0.00000 -0.08301 -0.08303 0.53223 D35 2.77048 0.00022 0.00000 -0.07602 -0.07637 2.69411 D36 -1.49438 0.00016 0.00000 -0.07983 -0.07985 -1.57422 D37 -1.26476 0.00036 0.00000 0.04292 0.04262 -1.22214 D38 1.71054 0.00017 0.00000 0.03346 0.03298 1.74352 D39 -0.02092 0.00024 0.00000 0.03092 0.03097 0.01005 D40 2.95333 -0.00005 0.00000 0.01865 0.01851 2.97184 D41 1.31600 -0.00023 0.00000 0.02686 0.02647 1.34247 D42 -3.00013 0.00045 0.00000 0.03996 0.04013 -2.96000 D43 -0.02588 0.00016 0.00000 0.02769 0.02767 0.00180 D44 -1.66321 -0.00002 0.00000 0.03590 0.03564 -1.62758 D45 0.29151 -0.00014 0.00000 -0.05748 -0.05792 0.23359 D46 2.64412 -0.00012 0.00000 -0.05546 -0.05565 2.58847 D47 -1.61238 0.00005 0.00000 -0.05176 -0.05218 -1.66455 D48 0.75666 -0.00005 0.00000 -0.04055 -0.04081 0.71585 D49 -1.54463 -0.00006 0.00000 -0.04648 -0.04687 -1.59150 D50 2.66642 0.00001 0.00000 -0.05668 -0.05718 2.60924 D51 -1.27529 -0.00001 0.00000 -0.05106 -0.05095 -1.32625 D52 2.70661 -0.00003 0.00000 -0.05699 -0.05701 2.64959 D53 0.63447 0.00005 0.00000 -0.06719 -0.06732 0.56714 D54 2.90877 -0.00029 0.00000 -0.05964 -0.05964 2.84913 D55 0.60749 -0.00031 0.00000 -0.06557 -0.06570 0.54179 D56 -1.46466 -0.00024 0.00000 -0.07577 -0.07601 -1.54066 D57 1.76580 -0.00007 0.00000 0.02934 0.02953 1.79533 D58 -1.86060 -0.00016 0.00000 0.01742 0.01790 -1.84270 D59 0.00715 -0.00020 0.00000 0.02273 0.02270 0.02984 D60 2.66393 -0.00030 0.00000 0.01080 0.01107 2.67500 D61 -2.65587 0.00000 0.00000 0.01702 0.01670 -2.63917 D62 0.00092 -0.00009 0.00000 0.00509 0.00507 0.00598 D63 0.30749 0.00031 0.00000 0.04034 0.03957 0.34705 D64 -1.23413 0.00025 0.00000 0.01950 0.01905 -1.21508 D65 1.92422 0.00032 0.00000 0.01422 0.01336 1.93758 D66 1.95081 0.00037 0.00000 0.03469 0.03447 1.98528 D67 0.40919 0.00031 0.00000 0.01385 0.01396 0.42315 D68 -2.71565 0.00038 0.00000 0.00858 0.00826 -2.70738 D69 -1.63399 0.00013 0.00000 0.03352 0.03357 -1.60042 D70 3.10758 0.00007 0.00000 0.01267 0.01305 3.12064 D71 -0.01726 0.00014 0.00000 0.00740 0.00736 -0.00989 D72 1.50562 -0.00004 0.00000 0.02652 0.02586 1.53148 D73 -3.12201 0.00011 0.00000 -0.01482 -0.01505 -3.13707 D74 0.01572 0.00002 0.00000 -0.01601 -0.01591 -0.00020 D75 -2.08857 -0.00023 0.00000 0.01124 0.01078 -2.07779 D76 -0.43302 -0.00008 0.00000 -0.03011 -0.03013 -0.46315 D77 2.70471 -0.00018 0.00000 -0.03130 -0.03099 2.67372 D78 1.59190 -0.00022 0.00000 -0.03085 -0.03140 1.56050 D79 0.02712 -0.00013 0.00000 -0.01749 -0.01738 0.00973 D80 -3.10123 -0.00008 0.00000 -0.02167 -0.02189 -3.12313 D81 -1.23073 0.00015 0.00000 0.02703 0.02790 -1.20283 D82 -0.02651 0.00006 0.00000 0.02057 0.02049 -0.00602 D83 3.11201 -0.00001 0.00000 0.01964 0.01982 3.13184 D84 -0.08182 0.00046 0.00000 0.11465 0.11444 0.03262 D85 -2.23864 0.00026 0.00000 0.10818 0.10826 -2.13038 D86 2.01057 0.00029 0.00000 0.11214 0.11194 2.12251 D87 -2.17739 0.00026 0.00000 0.11737 0.11737 -2.06001 D88 1.94898 0.00006 0.00000 0.11090 0.11119 2.06017 D89 -0.08500 0.00008 0.00000 0.11486 0.11487 0.02988 D90 2.07703 0.00012 0.00000 0.11433 0.11405 2.19108 D91 -0.07979 -0.00008 0.00000 0.10786 0.10787 0.02808 D92 -2.11376 -0.00006 0.00000 0.11183 0.11155 -2.00222 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.189203 0.001800 NO RMS Displacement 0.051515 0.001200 NO Predicted change in Energy=-4.118482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447442 -1.171175 1.465751 2 1 0 0.320423 -2.265298 1.424451 3 6 0 0.580046 1.518715 1.130144 4 1 0 0.555419 2.580498 0.835203 5 6 0 -0.527004 -0.379533 2.070161 6 1 0 -1.419267 -0.833745 2.526274 7 6 0 -0.453583 1.005274 1.901534 8 1 0 -1.282431 1.654133 2.222931 9 6 0 -0.115102 -0.718231 -0.590892 10 1 0 0.643198 -1.429406 -0.924862 11 6 0 -0.061053 0.678520 -0.743384 12 1 0 0.737281 1.234869 -1.241017 13 6 0 -1.552410 -1.100985 -0.536672 14 8 0 -2.160698 -2.154280 -0.434932 15 6 0 -1.466673 1.166450 -0.775634 16 8 0 -1.995083 2.260591 -0.890608 17 8 0 -2.337540 0.065837 -0.643514 18 6 0 1.838549 -0.657796 1.325366 19 1 0 2.396070 -0.922112 2.267551 20 1 0 2.360035 -1.192661 0.487496 21 6 0 1.910524 0.850121 1.112124 22 1 0 2.443427 1.076775 0.150527 23 1 0 2.529065 1.308929 1.934064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102245 0.000000 3 C 2.713987 3.804311 0.000000 4 H 3.805824 4.887144 1.102260 0.000000 5 C 1.393396 2.165914 2.390092 3.385047 0.000000 6 H 2.173286 2.507963 3.388288 4.291405 1.100218 7 C 2.395555 3.394604 1.388184 2.153248 1.396967 8 H 3.398257 4.309136 2.163640 2.482263 2.174812 9 C 2.179769 2.577733 2.906737 3.655811 2.713961 10 H 2.412475 2.514393 3.594226 4.380053 3.382569 11 C 2.925784 3.675744 2.151056 2.547449 3.041812 12 H 3.633132 4.419238 2.393261 2.480823 3.894691 13 C 2.830906 2.951123 3.766759 4.458509 2.892668 14 O 3.373645 3.102513 4.842730 5.604342 3.477668 15 C 3.761932 4.450952 2.818712 2.946724 3.372179 16 O 4.826529 5.586120 3.356354 3.096099 4.229855 17 O 3.706119 4.095783 3.710663 4.108447 3.292481 18 C 1.489445 2.213275 2.521735 3.517560 2.495594 19 H 2.121808 2.612141 3.247965 4.208074 2.979549 20 H 2.148362 2.487660 3.306497 4.196935 3.391313 21 C 2.520179 3.511667 1.489133 2.215220 2.893342 22 H 3.281319 4.159264 2.151081 2.508892 3.824825 23 H 3.271604 4.232364 2.118720 2.592230 3.494136 6 7 8 9 10 6 H 0.000000 7 C 2.169063 0.000000 8 H 2.510035 1.100592 0.000000 9 C 3.380964 3.049135 3.861135 0.000000 10 H 4.064347 3.888330 4.808832 1.091936 0.000000 11 C 3.849980 2.693778 3.353000 1.406089 2.229855 12 H 4.808570 3.368457 4.031619 2.227963 2.684617 13 C 3.077464 3.404203 3.908833 1.488387 2.253718 14 O 3.325999 4.284401 4.726478 2.504202 2.937227 15 C 3.860780 2.866977 3.043545 2.326563 3.348476 16 O 4.645596 3.427551 3.251122 3.535186 4.536274 17 O 3.420531 3.302893 3.442738 2.357279 3.346596 18 C 3.476565 2.889921 3.986371 2.737234 2.662288 19 H 3.825120 3.459669 4.491146 3.810282 3.677147 20 H 4.309126 3.840166 4.937968 2.741224 2.235696 21 C 3.990330 2.497248 3.474952 3.076224 3.309332 22 H 4.920840 3.385825 4.302350 3.212136 3.267756 23 H 4.531125 2.998242 3.837982 4.180478 4.385024 11 12 13 14 15 11 C 0.000000 12 H 1.092933 0.000000 13 C 2.330989 3.345893 0.000000 14 O 3.539549 4.531489 1.220572 0.000000 15 C 1.488248 2.253592 2.281604 3.409545 0.000000 16 O 2.503018 2.939508 3.409022 4.441414 1.220484 17 O 2.359607 3.343377 1.410432 2.236896 1.409685 18 C 3.110298 3.373618 3.893867 4.618667 4.320482 19 H 4.202999 4.440067 4.846252 5.439282 5.342644 20 H 3.298189 3.393228 4.045312 4.713026 4.669539 21 C 2.712835 2.657406 4.303168 5.290998 3.881901 22 H 2.688885 2.207334 4.602346 5.655125 4.019290 23 H 3.778208 3.646521 5.345153 6.292840 4.829977 16 17 18 19 20 16 O 0.000000 17 O 2.235011 0.000000 18 C 5.303232 4.673313 0.000000 19 H 6.275811 5.644237 1.126235 0.000000 20 H 5.726359 4.993017 1.122521 1.800858 0.000000 21 C 4.610221 4.662984 1.524620 2.170616 2.182929 22 H 4.710176 4.950772 2.180564 2.911972 2.295831 23 H 5.417781 5.645620 2.171482 2.259745 2.894665 21 22 23 21 C 0.000000 22 H 1.122509 0.000000 23 H 1.126358 1.800620 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 -1.298383 -1.356318 -0.329762 2 1 0 -1.138335 -2.443542 -0.244480 3 6 0 -1.303889 1.357061 -0.272559 4 1 0 -1.153311 2.442783 -0.156321 5 6 0 -0.830480 -0.669381 -1.448125 6 1 0 -0.315844 -1.201477 -2.262069 7 6 0 -0.839892 0.727258 -1.419341 8 1 0 -0.336680 1.307875 -2.207353 9 6 0 0.276674 -0.705867 1.029467 10 1 0 -0.158718 -1.349575 1.796539 11 6 0 0.274437 0.700215 1.033001 12 1 0 -0.141706 1.334890 1.819459 13 6 0 1.464915 -1.143354 0.247174 14 8 0 1.950308 -2.222549 -0.052037 15 6 0 1.458308 1.138239 0.244669 16 8 0 1.933344 2.218811 -0.065630 17 8 0 2.149031 -0.000613 -0.216990 18 6 0 -2.404797 -0.781457 0.484995 19 1 0 -3.376479 -1.125174 0.031016 20 1 0 -2.373024 -1.204419 1.524297 21 6 0 -2.392284 0.742235 0.536702 22 1 0 -2.324558 1.089586 1.601966 23 1 0 -3.370463 1.132082 0.136868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572910 0.8622227 0.6532057 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 468.9547088094 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008987 -0.003687 0.004129 Ang= -1.21 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) = -0.513660556514E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.001949124 0.001289339 0.002172154 2 1 0.000131784 0.000152786 -0.000173518 3 6 0.002603155 0.003249007 -0.001219746 4 1 0.001315469 0.000557214 -0.000444909 5 6 0.000900862 -0.003169272 -0.000386122 6 1 -0.000105412 -0.000431012 0.000203289 7 6 -0.002667221 -0.000540452 0.001722334 8 1 -0.000492212 -0.000451324 0.000729605 9 6 0.000070550 -0.001331764 -0.000168297 10 1 0.000007929 -0.000749607 0.000183595 11 6 -0.000046280 -0.000877221 -0.002307709 12 1 -0.000166000 0.000842537 -0.000013131 13 6 0.000014453 0.001278987 -0.000101900 14 8 0.000156450 0.000488273 -0.000002413 15 6 -0.001632802 -0.000185306 -0.000039640 16 8 -0.000062638 0.000095112 -0.000250980 17 8 0.000288107 -0.000308038 -0.000013500 18 6 0.000047886 0.000796366 -0.000648928 19 1 -0.000232220 -0.000056106 -0.000033752 20 1 0.000274730 0.000544547 -0.000047430 21 6 0.001381749 -0.000784978 0.000787821 22 1 0.000082753 -0.000131748 0.000100669 23 1 0.000078033 -0.000277340 -0.000047491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249007 RMS 0.001026900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364236 RMS 0.000671596 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 24 25 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 --- -0.19664 0.00113 0.00317 0.00443 0.00937 Eigenvalues --- 0.00991 0.01640 0.01695 0.01861 0.02073 Eigenvalues --- 0.02290 0.02461 0.02782 0.02991 0.03390 Eigenvalues --- 0.03514 0.03672 0.03749 0.03919 0.04079 Eigenvalues --- 0.04126 0.04448 0.04876 0.05364 0.05683 Eigenvalues --- 0.06101 0.06783 0.06888 0.07322 0.07549 Eigenvalues --- 0.07939 0.08484 0.08546 0.09422 0.10373 Eigenvalues --- 0.11242 0.11759 0.14809 0.15885 0.18950 Eigenvalues --- 0.23641 0.27244 0.27934 0.30185 0.31408 Eigenvalues --- 0.31859 0.32232 0.32262 0.32343 0.32819 Eigenvalues --- 0.33265 0.34955 0.35330 0.36546 0.37020 Eigenvalues --- 0.37222 0.39631 0.43060 0.44729 0.54299 Eigenvalues --- 0.68492 1.18340 1.19168 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.52790 -0.27929 -0.27151 0.22465 -0.18663 D42 D39 D30 R6 D60 1 0.17335 0.15314 -0.14965 0.13606 -0.12814 RFO step: Lambda0=4.501553001D-05 Lambda=-4.60414478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291125 RMS(Int)= 0.00023217 Iteration 2 RMS(Cart)= 0.00026343 RMS(Int)= 0.00008795 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00016 0.00000 -0.00009 -0.00009 2.08285 R2 2.63314 -0.00171 0.00000 -0.00004 0.00016 2.63329 R3 4.11917 0.00119 0.00000 -0.03424 -0.03421 4.08496 R4 2.81464 0.00113 0.00000 0.00163 0.00165 2.81629 R5 2.08297 0.00063 0.00000 0.00004 0.00004 2.08301 R6 2.62329 0.00536 0.00000 0.01470 0.01466 2.63795 R7 2.81405 0.00090 0.00000 0.00775 0.00775 2.82180 R8 2.07911 0.00037 0.00000 0.00187 0.00195 2.08106 R9 2.63989 0.00184 0.00000 0.00117 0.00121 2.64109 R10 5.81556 -0.00048 0.00000 0.08995 0.08980 5.90536 R11 2.07982 0.00032 0.00000 0.00026 0.00026 2.08008 R12 5.41780 0.00206 0.00000 0.05011 0.05017 5.46797 R13 2.06346 0.00044 0.00000 0.00226 0.00226 2.06572 R14 2.65712 0.00067 0.00000 0.00567 0.00560 2.66272 R15 2.81264 -0.00027 0.00000 0.00046 0.00042 2.81307 R16 2.06534 0.00031 0.00000 0.00040 0.00040 2.06575 R17 2.81238 0.00025 0.00000 0.00528 0.00524 2.81762 R18 2.30655 -0.00050 0.00000 0.00003 0.00003 2.30657 R19 2.66533 -0.00041 0.00000 -0.00290 -0.00288 2.66245 R20 2.30638 0.00014 0.00000 -0.00011 -0.00011 2.30628 R21 2.66392 -0.00048 0.00000 -0.00208 -0.00207 2.66185 R22 2.12828 -0.00013 0.00000 0.00044 0.00044 2.12871 R23 2.12126 -0.00010 0.00000 -0.00086 -0.00086 2.12040 R24 2.88111 -0.00061 0.00000 -0.00417 -0.00415 2.87696 R25 2.12123 -0.00007 0.00000 0.00030 0.00030 2.12154 R26 2.12851 -0.00010 0.00000 -0.00118 -0.00118 2.12733 A1 2.09395 0.00001 0.00000 -0.00099 -0.00095 2.09300 A2 1.71244 -0.00063 0.00000 -0.00480 -0.00476 1.70768 A3 2.03335 -0.00004 0.00000 -0.00270 -0.00276 2.03059 A4 1.68175 0.00013 0.00000 0.02190 0.02182 1.70357 A5 2.09234 -0.00013 0.00000 -0.00252 -0.00265 2.08969 A6 1.65137 0.00092 0.00000 -0.00126 -0.00124 1.65013 A7 2.08098 0.00186 0.00000 0.02345 0.02341 2.10439 A8 2.03669 -0.00058 0.00000 -0.01813 -0.01808 2.01861 A9 2.10125 -0.00127 0.00000 -0.00793 -0.00797 2.09328 A10 2.10880 0.00000 0.00000 0.00067 0.00099 2.10980 A11 2.06471 0.00003 0.00000 -0.00271 -0.00287 2.06185 A12 2.09660 0.00000 0.00000 0.00277 0.00259 2.09919 A13 1.22210 0.00027 0.00000 -0.01667 -0.01665 1.20545 A14 2.06333 -0.00002 0.00000 0.00109 0.00114 2.06446 A15 2.10013 0.00065 0.00000 0.01260 0.01233 2.11246 A16 1.29057 0.00182 0.00000 0.01708 0.01704 1.30761 A17 2.10551 -0.00046 0.00000 -0.01014 -0.01012 2.09539 A18 1.72124 -0.00079 0.00000 -0.01441 -0.01447 1.70677 A19 1.54422 0.00002 0.00000 0.01888 0.01885 1.56308 A20 1.54481 0.00016 0.00000 0.00773 0.00787 1.55269 A21 1.87425 0.00027 0.00000 0.00782 0.00757 1.88183 A22 1.73292 -0.00008 0.00000 -0.00057 -0.00054 1.73237 A23 2.19828 0.00029 0.00000 0.00619 0.00607 2.20434 A24 2.11096 0.00005 0.00000 -0.01002 -0.01010 2.10085 A25 1.87185 -0.00051 0.00000 -0.00401 -0.00395 1.86789 A26 2.19336 0.00065 0.00000 0.01949 0.01954 2.21290 A27 1.86682 0.00004 0.00000 -0.00102 -0.00112 1.86571 A28 2.10963 -0.00045 0.00000 -0.01957 -0.01949 2.09014 A29 1.54294 0.00016 0.00000 -0.01374 -0.01389 1.52905 A30 1.58433 -0.00041 0.00000 0.00943 0.00939 1.59373 A31 1.59844 0.00015 0.00000 -0.00156 -0.00142 1.59702 A32 2.35493 -0.00010 0.00000 -0.00370 -0.00373 2.35120 A33 1.89869 0.00046 0.00000 0.00527 0.00526 1.90395 A34 2.02951 -0.00036 0.00000 -0.00151 -0.00149 2.02802 A35 1.18919 0.00020 0.00000 -0.01190 -0.01199 1.17720 A36 1.86644 -0.00003 0.00000 -0.00074 -0.00066 1.86578 A37 1.65780 0.00018 0.00000 0.02236 0.02227 1.68006 A38 2.35304 0.00005 0.00000 -0.00148 -0.00151 2.35153 A39 1.90231 -0.00008 0.00000 0.00109 0.00114 1.90344 A40 2.02783 0.00003 0.00000 0.00037 0.00032 2.02815 A41 1.88505 0.00008 0.00000 -0.00131 -0.00141 1.88364 A42 1.87822 -0.00091 0.00000 -0.00856 -0.00856 1.86966 A43 1.91773 0.00024 0.00000 0.01152 0.01153 1.92926 A44 1.98032 0.00150 0.00000 0.00074 0.00075 1.98108 A45 1.85734 0.00028 0.00000 -0.00053 -0.00050 1.85684 A46 1.90261 -0.00030 0.00000 0.00137 0.00139 1.90400 A47 1.92297 -0.00088 0.00000 -0.00480 -0.00487 1.91810 A48 1.98252 -0.00018 0.00000 0.00116 0.00115 1.98367 A49 1.92183 -0.00006 0.00000 -0.00416 -0.00416 1.91767 A50 1.87436 0.00047 0.00000 0.00472 0.00473 1.87909 A51 1.91977 -0.00006 0.00000 -0.00271 -0.00274 1.91703 A52 1.90364 -0.00013 0.00000 0.00086 0.00087 1.90452 A53 1.85685 -0.00001 0.00000 0.00032 0.00033 1.85718 D1 0.01943 0.00019 0.00000 0.00990 0.00986 0.02929 D2 -2.94937 -0.00008 0.00000 0.00488 0.00487 -2.94449 D3 1.82049 -0.00047 0.00000 0.01753 0.01754 1.83803 D4 -1.14830 -0.00074 0.00000 0.01251 0.01255 -1.13575 D5 -2.73382 0.00067 0.00000 0.02867 0.02861 -2.70521 D6 0.58057 0.00040 0.00000 0.02365 0.02362 0.60419 D7 -0.95174 0.00024 0.00000 -0.01675 -0.01675 -0.96849 D8 3.10801 -0.00018 0.00000 -0.02787 -0.02792 3.08009 D9 1.16244 0.00032 0.00000 -0.02560 -0.02566 1.13678 D10 -3.07370 0.00034 0.00000 -0.01985 -0.01991 -3.09361 D11 0.98605 -0.00009 0.00000 -0.03097 -0.03108 0.95497 D12 -0.95952 0.00041 0.00000 -0.02870 -0.02882 -0.98834 D13 1.10126 0.00029 0.00000 -0.02057 -0.02060 1.08066 D14 -1.12218 -0.00014 0.00000 -0.03169 -0.03177 -1.15394 D15 -3.06775 0.00037 0.00000 -0.02942 -0.02950 -3.09725 D16 -1.23682 0.00013 0.00000 0.00468 0.00468 -1.23214 D17 0.77860 0.00008 0.00000 0.00537 0.00534 0.78394 D18 2.93991 0.00020 0.00000 0.00843 0.00838 2.94829 D19 1.52950 -0.00031 0.00000 -0.01308 -0.01302 1.51648 D20 -2.73827 -0.00036 0.00000 -0.01240 -0.01237 -2.75064 D21 -0.57695 -0.00024 0.00000 -0.00934 -0.00933 -0.58628 D22 -3.00747 0.00037 0.00000 0.01128 0.01121 -2.99626 D23 -0.99205 0.00032 0.00000 0.01196 0.01187 -0.98019 D24 1.16927 0.00044 0.00000 0.01502 0.01491 1.18417 D25 2.95167 0.00076 0.00000 0.01613 0.01627 2.96793 D26 -0.01071 -0.00024 0.00000 -0.00500 -0.00509 -0.01580 D27 1.35832 0.00071 0.00000 0.02421 0.02438 1.38270 D28 -0.57969 0.00066 0.00000 0.00463 0.00466 -0.57504 D29 2.74112 -0.00033 0.00000 -0.01650 -0.01670 2.72442 D30 -2.17304 0.00061 0.00000 0.01271 0.01277 -2.16027 D31 -2.98960 0.00034 0.00000 0.00742 0.00751 -2.98209 D32 -0.82772 0.00008 0.00000 0.00149 0.00156 -0.82616 D33 1.18713 0.00029 0.00000 0.00233 0.00239 1.18952 D34 0.53223 -0.00010 0.00000 0.00971 0.00970 0.54193 D35 2.69411 -0.00036 0.00000 0.00379 0.00375 2.69786 D36 -1.57422 -0.00014 0.00000 0.00463 0.00458 -1.56964 D37 -1.22214 -0.00018 0.00000 0.01995 0.01991 -1.20223 D38 1.74352 0.00010 0.00000 0.02452 0.02446 1.76798 D39 0.01005 -0.00090 0.00000 -0.01965 -0.01963 -0.00959 D40 2.97184 0.00022 0.00000 0.00398 0.00390 2.97574 D41 1.34247 0.00076 0.00000 -0.00766 -0.00775 1.33472 D42 -2.96000 -0.00116 0.00000 -0.02443 -0.02443 -2.98443 D43 0.00180 -0.00005 0.00000 -0.00079 -0.00090 0.00090 D44 -1.62758 0.00049 0.00000 -0.01244 -0.01255 -1.64013 D45 0.23359 0.00008 0.00000 -0.01049 -0.01037 0.22322 D46 2.58847 -0.00001 0.00000 -0.01432 -0.01427 2.57420 D47 -1.66455 -0.00038 0.00000 -0.01552 -0.01544 -1.67999 D48 0.71585 0.00005 0.00000 -0.01768 -0.01777 0.69808 D49 -1.59150 -0.00002 0.00000 -0.01572 -0.01582 -1.60732 D50 2.60924 -0.00012 0.00000 -0.02482 -0.02501 2.58423 D51 -1.32625 -0.00017 0.00000 -0.02277 -0.02273 -1.34898 D52 2.64959 -0.00024 0.00000 -0.02080 -0.02079 2.62880 D53 0.56714 -0.00034 0.00000 -0.02990 -0.02998 0.53716 D54 2.84913 0.00034 0.00000 -0.01467 -0.01451 2.83462 D55 0.54179 0.00027 0.00000 -0.01270 -0.01256 0.52923 D56 -1.54066 0.00017 0.00000 -0.02180 -0.02175 -1.56241 D57 1.79533 0.00047 0.00000 0.01780 0.01789 1.81322 D58 -1.84270 0.00079 0.00000 0.00860 0.00868 -1.83402 D59 0.02984 -0.00010 0.00000 -0.00152 -0.00159 0.02826 D60 2.67500 0.00022 0.00000 -0.01072 -0.01079 2.66420 D61 -2.63917 0.00028 0.00000 0.01871 0.01874 -2.62043 D62 0.00598 0.00060 0.00000 0.00952 0.00953 0.01552 D63 0.34705 -0.00052 0.00000 0.01066 0.01036 0.35742 D64 -1.21508 -0.00011 0.00000 0.01091 0.01076 -1.20432 D65 1.93758 -0.00032 0.00000 0.00424 0.00395 1.94153 D66 1.98528 -0.00037 0.00000 0.01741 0.01725 2.00253 D67 0.42315 0.00004 0.00000 0.01766 0.01764 0.44079 D68 -2.70738 -0.00017 0.00000 0.01099 0.01084 -2.69654 D69 -1.60042 -0.00064 0.00000 0.00357 0.00352 -1.59690 D70 3.12064 -0.00023 0.00000 0.00382 0.00391 3.12455 D71 -0.00989 -0.00044 0.00000 -0.00285 -0.00289 -0.01279 D72 1.53148 -0.00027 0.00000 0.00741 0.00729 1.53878 D73 -3.13707 -0.00014 0.00000 -0.00476 -0.00483 3.14129 D74 -0.00020 -0.00059 0.00000 -0.01326 -0.01328 -0.01348 D75 -2.07779 0.00040 0.00000 0.01181 0.01176 -2.06603 D76 -0.46315 0.00053 0.00000 -0.00036 -0.00036 -0.46351 D77 2.67372 0.00008 0.00000 -0.00886 -0.00881 2.66491 D78 1.56050 0.00030 0.00000 -0.02042 -0.02053 1.53997 D79 0.00973 0.00007 0.00000 -0.00548 -0.00545 0.00428 D80 -3.12313 -0.00010 0.00000 -0.01073 -0.01081 -3.13394 D81 -1.20283 0.00004 0.00000 0.01661 0.01679 -1.18604 D82 -0.00602 0.00031 0.00000 0.01147 0.01145 0.00543 D83 3.13184 -0.00004 0.00000 0.00475 0.00475 3.13659 D84 0.03262 -0.00078 0.00000 -0.00892 -0.00892 0.02370 D85 -2.13038 -0.00052 0.00000 -0.00221 -0.00220 -2.13257 D86 2.12251 -0.00040 0.00000 -0.00156 -0.00155 2.12096 D87 -2.06001 -0.00038 0.00000 0.00050 0.00047 -2.05954 D88 2.06017 -0.00013 0.00000 0.00720 0.00720 2.06737 D89 0.02988 0.00000 0.00000 0.00785 0.00784 0.03772 D90 2.19108 -0.00004 0.00000 0.00306 0.00303 2.19411 D91 0.02808 0.00022 0.00000 0.00976 0.00976 0.03783 D92 -2.00222 0.00034 0.00000 0.01041 0.01040 -1.99181 Item Value Threshold Converged? Maximum Force 0.005364 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.106475 0.001800 NO RMS Displacement 0.022953 0.001200 NO Predicted change in Energy=-2.156379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430799 -1.159501 1.456867 2 1 0 0.292584 -2.252134 1.413392 3 6 0 0.599467 1.532113 1.133538 4 1 0 0.611763 2.593856 0.837611 5 6 0 -0.527854 -0.361831 2.078550 6 1 0 -1.414023 -0.810226 2.554363 7 6 0 -0.444750 1.022762 1.907376 8 1 0 -1.266234 1.670810 2.249142 9 6 0 -0.107600 -0.712452 -0.588392 10 1 0 0.657829 -1.417471 -0.923063 11 6 0 -0.078328 0.687464 -0.745875 12 1 0 0.697377 1.274019 -1.245079 13 6 0 -1.539705 -1.117151 -0.552970 14 8 0 -2.129171 -2.181199 -0.452173 15 6 0 -1.495616 1.148827 -0.785629 16 8 0 -2.042908 2.233379 -0.902523 17 8 0 -2.346290 0.031984 -0.671002 18 6 0 1.829805 -0.663951 1.321731 19 1 0 2.374072 -0.945247 2.267021 20 1 0 2.355837 -1.193571 0.483980 21 6 0 1.923845 0.842444 1.122480 22 1 0 2.463106 1.067012 0.163756 23 1 0 2.546632 1.285554 1.948961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102198 0.000000 3 C 2.716206 3.806970 0.000000 4 H 3.808400 4.890502 1.102280 0.000000 5 C 1.393479 2.165364 2.398109 3.402167 0.000000 6 H 2.174824 2.508669 3.399918 4.317270 1.101250 7 C 2.394121 3.393026 1.395943 2.174616 1.397606 8 H 3.393859 4.303241 2.178222 2.524145 2.169316 9 C 2.161668 2.556932 2.916000 3.671871 2.722522 10 H 2.404612 2.507805 3.596256 4.380963 3.395571 11 C 2.919343 3.666231 2.169108 2.572544 3.046387 12 H 3.646038 4.434532 2.394580 2.467163 3.901756 13 C 2.814981 2.917541 3.799863 4.509334 2.918775 14 O 3.352871 3.057820 4.873257 5.654857 3.504123 15 C 3.750765 4.427176 2.866964 3.027220 3.379670 16 O 4.816386 5.562176 3.408733 3.194572 4.232883 17 O 3.695900 4.065162 3.766196 4.193945 3.319915 18 C 1.490319 2.212188 2.524251 3.511595 2.494516 19 H 2.116262 2.601774 3.251357 4.204069 2.965986 20 H 2.157183 2.498274 3.306979 4.184668 3.398547 21 C 2.519679 3.510278 1.493232 2.206842 2.893990 22 H 3.280209 4.158063 2.151731 2.492549 3.828038 23 H 3.270657 4.228806 2.125361 2.586594 3.490435 6 7 8 9 10 6 H 0.000000 7 C 2.172079 0.000000 8 H 2.504105 1.100729 0.000000 9 C 3.404880 3.058348 3.882521 0.000000 10 H 4.093142 3.896384 4.827254 1.093132 0.000000 11 C 3.862478 2.699340 3.368712 1.409051 2.236979 12 H 4.820565 3.362374 4.027752 2.241716 2.710973 13 C 3.124983 3.439688 3.962239 1.488610 2.248625 14 O 3.380867 4.320893 4.783277 2.502504 2.927864 15 C 3.872996 2.893525 3.087866 2.330204 3.352923 16 O 4.648558 3.451845 3.294343 3.538646 4.541267 17 O 3.461419 3.353435 3.518453 2.360665 3.345023 18 C 3.473211 2.891640 3.987061 2.721114 2.642049 19 H 3.801376 3.456612 4.482846 3.790286 3.653098 20 H 4.318018 3.844668 4.943670 2.729464 2.216559 21 C 3.990360 2.501764 3.483125 3.077589 3.300645 22 H 4.926577 3.390840 4.315250 3.215703 3.257738 23 H 4.521680 3.003191 3.844018 4.180327 4.372922 11 12 13 14 15 11 C 0.000000 12 H 1.093146 0.000000 13 C 2.330123 3.346825 0.000000 14 O 3.538566 4.533939 1.220586 0.000000 15 C 1.491020 2.244100 2.278317 3.406121 0.000000 16 O 2.504789 2.923504 3.406090 4.438328 1.220429 17 O 2.361972 3.337083 1.408908 2.234548 1.408589 18 C 3.121264 3.409785 3.882459 4.595897 4.334230 19 H 4.213972 4.480099 4.826960 5.403776 5.355213 20 H 3.313004 3.439351 4.031916 4.686906 4.683206 21 C 2.742894 2.701077 4.317791 5.296120 3.927781 22 H 2.725871 2.268362 4.615924 5.658556 4.071794 23 H 3.809235 3.690768 5.360111 6.296583 4.882258 16 17 18 19 20 16 O 0.000000 17 O 2.234230 0.000000 18 C 5.323507 4.679218 0.000000 19 H 6.297570 5.645244 1.126466 0.000000 20 H 5.745897 4.994593 1.122067 1.800342 0.000000 21 C 4.665883 4.701859 1.522422 2.169912 2.177075 22 H 4.775094 4.989829 2.176743 2.912188 2.285670 23 H 5.485728 5.690020 2.169752 2.259958 2.885937 21 22 23 21 C 0.000000 22 H 1.122669 0.000000 23 H 1.125736 1.800471 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 -1.275465 -1.346201 -0.345093 2 1 0 -1.095352 -2.431561 -0.278799 3 6 0 -1.340205 1.367373 -0.244605 4 1 0 -1.228350 2.453664 -0.094664 5 6 0 -0.842838 -0.636900 -1.463801 6 1 0 -0.344710 -1.150559 -2.300924 7 6 0 -0.870427 0.759401 -1.410080 8 1 0 -0.394028 1.351280 -2.206527 9 6 0 0.275961 -0.705975 1.017257 10 1 0 -0.155293 -1.356466 1.782645 11 6 0 0.285358 0.702999 1.028652 12 1 0 -0.112715 1.354020 1.811388 13 6 0 1.469876 -1.143487 0.243235 14 8 0 1.947633 -2.224942 -0.060136 15 6 0 1.475682 1.134822 0.241379 16 8 0 1.957042 2.213372 -0.065976 17 8 0 2.166392 -0.006273 -0.211331 18 6 0 -2.390585 -0.808942 0.484913 19 1 0 -3.352023 -1.172641 0.024166 20 1 0 -2.353174 -1.239218 1.520528 21 6 0 -2.416521 0.711590 0.556167 22 1 0 -2.352177 1.043991 1.626566 23 1 0 -3.405726 1.082158 0.167020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572937 0.8540177 0.6487268 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 468.2428735708 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004821 -0.001926 -0.001338 Ang= -0.61 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) = -0.513326170519E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000004104 -0.000223002 -0.000081963 2 1 0.000088955 -0.000188328 0.000045768 3 6 -0.001100737 -0.002815713 0.001704585 4 1 -0.001196207 -0.000283902 0.000210494 5 6 0.000016666 0.000507131 -0.000961701 6 1 0.000352357 0.000060215 -0.000546163 7 6 0.003046361 0.001140903 -0.000848019 8 1 0.000369171 0.000402725 -0.000575188 9 6 -0.000257498 0.001004667 -0.000519101 10 1 0.000008050 0.000351783 -0.000060163 11 6 -0.000259371 0.000211087 0.000569818 12 1 0.000696617 -0.000846901 0.000458512 13 6 -0.000284771 -0.000071620 0.000708144 14 8 -0.000062231 -0.000175975 -0.000203765 15 6 0.000605659 -0.000324440 -0.000081995 16 8 -0.000004866 0.000187171 -0.000096486 17 8 0.000220296 0.000079446 0.000335570 18 6 0.000157074 0.000267498 0.000947236 19 1 0.000304978 0.000071875 -0.000060231 20 1 -0.000405047 -0.000249498 -0.000107039 21 6 -0.001846761 0.000645638 -0.000928562 22 1 -0.000123631 0.000119209 -0.000041310 23 1 -0.000320959 0.000130033 0.000131560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046361 RMS 0.000743178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004686044 RMS 0.000523388 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 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 --- -0.19698 -0.00074 0.00173 0.00482 0.00945 Eigenvalues --- 0.00994 0.01641 0.01718 0.01861 0.02081 Eigenvalues --- 0.02291 0.02515 0.02802 0.03012 0.03401 Eigenvalues --- 0.03512 0.03676 0.03891 0.04068 0.04123 Eigenvalues --- 0.04187 0.04463 0.04884 0.05478 0.05712 Eigenvalues --- 0.06132 0.06793 0.06965 0.07325 0.07552 Eigenvalues --- 0.07943 0.08488 0.08569 0.09540 0.10415 Eigenvalues --- 0.11238 0.11776 0.14806 0.15927 0.19026 Eigenvalues --- 0.23682 0.27453 0.27952 0.30177 0.31394 Eigenvalues --- 0.31886 0.32232 0.32261 0.32344 0.32798 Eigenvalues --- 0.33266 0.34984 0.35507 0.36547 0.37037 Eigenvalues --- 0.37272 0.39654 0.43169 0.44905 0.54597 Eigenvalues --- 0.68668 1.18339 1.19168 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.52988 -0.27723 -0.26548 0.22554 -0.18648 D42 D39 D30 R6 D60 1 0.17123 0.15183 -0.14702 0.13546 -0.12964 RFO step: Lambda0=3.338400093D-06 Lambda=-7.78224969D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.03946865 RMS(Int)= 0.00346638 Iteration 2 RMS(Cart)= 0.00409271 RMS(Int)= 0.00029894 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00029888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08285 0.00017 0.00000 0.00013 0.00013 2.08299 R2 2.63329 -0.00049 0.00000 0.00297 0.00361 2.63691 R3 4.08496 -0.00036 0.00000 -0.01715 -0.01699 4.06797 R4 2.81629 -0.00049 0.00000 -0.00214 -0.00209 2.81420 R5 2.08301 -0.00034 0.00000 0.00022 0.00022 2.08323 R6 2.63795 -0.00469 0.00000 0.00726 0.00723 2.64518 R7 2.82180 -0.00190 0.00000 0.00262 0.00254 2.82434 R8 2.08106 -0.00049 0.00000 0.00081 0.00086 2.08192 R9 2.64109 -0.00059 0.00000 -0.00213 -0.00198 2.63912 R10 5.90536 -0.00001 0.00000 -0.24846 -0.24891 5.65645 R11 2.08008 -0.00022 0.00000 0.00004 0.00004 2.08012 R12 5.46797 -0.00086 0.00000 -0.13080 -0.13078 5.33719 R13 2.06572 -0.00020 0.00000 -0.00042 -0.00042 2.06530 R14 2.66272 -0.00095 0.00000 0.00468 0.00435 2.66707 R15 2.81307 0.00003 0.00000 0.00204 0.00210 2.81516 R16 2.06575 -0.00017 0.00000 0.00012 0.00012 2.06586 R17 2.81762 0.00004 0.00000 -0.00171 -0.00182 2.81580 R18 2.30657 0.00017 0.00000 0.00027 0.00027 2.30684 R19 2.66245 -0.00019 0.00000 -0.00009 0.00018 2.66263 R20 2.30628 0.00018 0.00000 0.00037 0.00037 2.30664 R21 2.66185 0.00005 0.00000 -0.00033 -0.00028 2.66157 R22 2.12871 0.00008 0.00000 -0.00003 -0.00003 2.12868 R23 2.12040 0.00001 0.00000 0.00045 0.00045 2.12084 R24 2.87696 0.00007 0.00000 -0.00189 -0.00192 2.87505 R25 2.12154 0.00000 0.00000 -0.00004 -0.00004 2.12149 R26 2.12733 -0.00003 0.00000 -0.00012 -0.00012 2.12721 A1 2.09300 0.00003 0.00000 0.00153 0.00185 2.09485 A2 1.70768 0.00032 0.00000 0.00306 0.00313 1.71082 A3 2.03059 0.00022 0.00000 -0.00523 -0.00538 2.02522 A4 1.70357 0.00012 0.00000 -0.02954 -0.03005 1.67352 A5 2.08969 -0.00013 0.00000 0.00754 0.00734 2.09702 A6 1.65013 -0.00077 0.00000 0.01783 0.01828 1.66841 A7 2.10439 -0.00148 0.00000 0.00141 0.00137 2.10575 A8 2.01861 0.00061 0.00000 -0.00065 -0.00059 2.01802 A9 2.09328 0.00088 0.00000 -0.00221 -0.00221 2.09106 A10 2.10980 -0.00005 0.00000 -0.00527 -0.00435 2.10545 A11 2.06185 0.00002 0.00000 0.00096 0.00062 2.06247 A12 2.09919 0.00002 0.00000 0.00062 -0.00027 2.09892 A13 1.20545 -0.00011 0.00000 0.03640 0.03605 1.24150 A14 2.06446 0.00007 0.00000 -0.00061 -0.00046 2.06400 A15 2.11246 -0.00059 0.00000 0.00090 0.00070 2.11316 A16 1.30761 -0.00114 0.00000 -0.00650 -0.00664 1.30097 A17 2.09539 0.00041 0.00000 -0.00176 -0.00177 2.09361 A18 1.70677 0.00033 0.00000 0.02534 0.02510 1.73187 A19 1.56308 -0.00001 0.00000 -0.02642 -0.02598 1.53710 A20 1.55269 0.00002 0.00000 -0.00241 -0.00173 1.55095 A21 1.88183 -0.00023 0.00000 -0.00278 -0.00367 1.87816 A22 1.73237 -0.00008 0.00000 -0.00139 -0.00130 1.73108 A23 2.20434 -0.00035 0.00000 0.00535 0.00538 2.20972 A24 2.10085 0.00007 0.00000 0.00218 0.00185 2.10270 A25 1.86789 0.00041 0.00000 -0.00407 -0.00378 1.86412 A26 2.21290 -0.00088 0.00000 0.00177 0.00193 2.21483 A27 1.86571 -0.00010 0.00000 0.00267 0.00235 1.86806 A28 2.09014 0.00090 0.00000 0.00102 0.00115 2.09129 A29 1.52905 -0.00015 0.00000 0.03486 0.03437 1.56343 A30 1.59373 0.00017 0.00000 -0.03140 -0.03163 1.56210 A31 1.59702 0.00011 0.00000 0.00327 0.00381 1.60083 A32 2.35120 0.00007 0.00000 -0.00014 -0.00009 2.35111 A33 1.90395 -0.00027 0.00000 0.00156 0.00145 1.90541 A34 2.02802 0.00020 0.00000 -0.00144 -0.00139 2.02663 A35 1.17720 -0.00014 0.00000 0.03022 0.03001 1.20721 A36 1.86578 0.00010 0.00000 0.00648 0.00682 1.87260 A37 1.68006 -0.00015 0.00000 -0.04938 -0.04984 1.63022 A38 2.35153 0.00004 0.00000 -0.00014 -0.00053 2.35099 A39 1.90344 -0.00003 0.00000 -0.00078 -0.00042 1.90302 A40 2.02815 -0.00001 0.00000 0.00098 0.00100 2.02915 A41 1.88364 0.00000 0.00000 0.00076 0.00034 1.88398 A42 1.86966 0.00077 0.00000 0.00037 0.00036 1.87002 A43 1.92926 -0.00027 0.00000 -0.00448 -0.00442 1.92484 A44 1.98108 -0.00101 0.00000 0.00341 0.00335 1.98442 A45 1.85684 -0.00015 0.00000 0.00133 0.00132 1.85816 A46 1.90400 0.00013 0.00000 -0.00119 -0.00111 1.90289 A47 1.91810 0.00059 0.00000 0.00047 0.00043 1.91853 A48 1.98367 0.00025 0.00000 -0.00100 -0.00120 1.98248 A49 1.91767 -0.00003 0.00000 0.00031 0.00034 1.91801 A50 1.87909 -0.00045 0.00000 0.00094 0.00103 1.88012 A51 1.91703 0.00011 0.00000 -0.00124 -0.00124 1.91579 A52 1.90452 -0.00001 0.00000 0.00163 0.00174 1.90626 A53 1.85718 0.00011 0.00000 -0.00055 -0.00057 1.85661 D1 0.02929 -0.00015 0.00000 -0.03222 -0.03232 -0.00302 D2 -2.94449 -0.00009 0.00000 -0.00741 -0.00734 -2.95184 D3 1.83803 0.00031 0.00000 -0.04661 -0.04678 1.79126 D4 -1.13575 0.00037 0.00000 -0.02181 -0.02180 -1.15756 D5 -2.70521 -0.00055 0.00000 -0.04170 -0.04187 -2.74707 D6 0.60419 -0.00049 0.00000 -0.01689 -0.01689 0.58730 D7 -0.96849 -0.00008 0.00000 0.06063 0.06057 -0.90792 D8 3.08009 0.00034 0.00000 0.05646 0.05631 3.13639 D9 1.13678 -0.00001 0.00000 0.06231 0.06205 1.19883 D10 -3.09361 -0.00022 0.00000 0.06553 0.06506 -3.02855 D11 0.95497 0.00020 0.00000 0.06136 0.06079 1.01576 D12 -0.98834 -0.00015 0.00000 0.06721 0.06653 -0.92181 D13 1.08066 0.00005 0.00000 0.05928 0.05931 1.13997 D14 -1.15394 0.00046 0.00000 0.05511 0.05504 -1.09890 D15 -3.09725 0.00012 0.00000 0.06096 0.06078 -3.03647 D16 -1.23214 -0.00013 0.00000 0.02330 0.02330 -1.20884 D17 0.78394 -0.00002 0.00000 0.02277 0.02277 0.80671 D18 2.94829 -0.00020 0.00000 0.02245 0.02239 2.97068 D19 1.51648 0.00021 0.00000 0.03385 0.03398 1.55045 D20 -2.75064 0.00032 0.00000 0.03332 0.03345 -2.71718 D21 -0.58628 0.00014 0.00000 0.03300 0.03307 -0.55321 D22 -2.99626 -0.00014 0.00000 0.01151 0.01128 -2.98498 D23 -0.98019 -0.00003 0.00000 0.01097 0.01075 -0.96944 D24 1.18417 -0.00021 0.00000 0.01065 0.01036 1.19454 D25 2.96793 -0.00074 0.00000 0.00118 0.00110 2.96904 D26 -0.01580 0.00005 0.00000 0.01200 0.01199 -0.00381 D27 1.38270 -0.00049 0.00000 -0.02503 -0.02472 1.35797 D28 -0.57504 -0.00055 0.00000 -0.00312 -0.00314 -0.57818 D29 2.72442 0.00024 0.00000 0.00769 0.00774 2.73216 D30 -2.16027 -0.00031 0.00000 -0.02934 -0.02897 -2.18924 D31 -2.98209 -0.00035 0.00000 0.01681 0.01695 -2.96514 D32 -0.82616 -0.00004 0.00000 0.01469 0.01472 -0.81144 D33 1.18952 -0.00017 0.00000 0.01473 0.01479 1.20431 D34 0.54193 -0.00005 0.00000 0.02044 0.02053 0.56246 D35 2.69786 0.00025 0.00000 0.01832 0.01830 2.71616 D36 -1.56964 0.00012 0.00000 0.01835 0.01837 -1.55127 D37 -1.20223 -0.00006 0.00000 -0.02325 -0.02344 -1.22567 D38 1.76798 -0.00012 0.00000 -0.04858 -0.04886 1.71912 D39 -0.00959 0.00072 0.00000 0.00201 0.00191 -0.00767 D40 2.97574 -0.00016 0.00000 -0.00845 -0.00861 2.96713 D41 1.33472 -0.00041 0.00000 0.00780 0.00734 1.34206 D42 -2.98443 0.00078 0.00000 0.02725 0.02720 -2.95723 D43 0.00090 -0.00010 0.00000 0.01679 0.01667 0.01757 D44 -1.64013 -0.00034 0.00000 0.03305 0.03263 -1.60750 D45 0.22322 0.00002 0.00000 0.03233 0.03274 0.25596 D46 2.57420 0.00008 0.00000 0.03301 0.03302 2.60722 D47 -1.67999 0.00030 0.00000 0.03043 0.03061 -1.64938 D48 0.69808 0.00023 0.00000 0.03514 0.03531 0.73339 D49 -1.60732 0.00022 0.00000 0.03610 0.03599 -1.57133 D50 2.58423 0.00027 0.00000 0.05349 0.05303 2.63726 D51 -1.34898 0.00025 0.00000 0.04177 0.04176 -1.30722 D52 2.62880 0.00024 0.00000 0.04272 0.04244 2.67124 D53 0.53716 0.00029 0.00000 0.06011 0.05948 0.59664 D54 2.83462 -0.00018 0.00000 0.04582 0.04616 2.88078 D55 0.52923 -0.00019 0.00000 0.04677 0.04683 0.57606 D56 -1.56241 -0.00014 0.00000 0.06416 0.06387 -1.49854 D57 1.81322 -0.00050 0.00000 -0.01432 -0.01424 1.79898 D58 -1.83402 -0.00036 0.00000 -0.00283 -0.00266 -1.83668 D59 0.02826 -0.00016 0.00000 -0.01144 -0.01151 0.01675 D60 2.66420 -0.00002 0.00000 0.00005 0.00007 2.66427 D61 -2.62043 -0.00051 0.00000 -0.01874 -0.01877 -2.63920 D62 0.01552 -0.00037 0.00000 -0.00725 -0.00719 0.00833 D63 0.35742 -0.00001 0.00000 -0.02430 -0.02572 0.33170 D64 -1.20432 -0.00009 0.00000 -0.01462 -0.01524 -1.21956 D65 1.94153 0.00006 0.00000 -0.00884 -0.00980 1.93172 D66 2.00253 -0.00002 0.00000 -0.02751 -0.02816 1.97437 D67 0.44079 -0.00010 0.00000 -0.01783 -0.01768 0.42311 D68 -2.69654 0.00005 0.00000 -0.01206 -0.01225 -2.70879 D69 -1.59690 0.00015 0.00000 -0.01951 -0.02010 -1.61700 D70 3.12455 0.00007 0.00000 -0.00983 -0.00962 3.11493 D71 -0.01279 0.00022 0.00000 -0.00405 -0.00419 -0.01698 D72 1.53878 0.00020 0.00000 -0.02891 -0.02921 1.50957 D73 3.14129 0.00019 0.00000 0.01015 0.01001 -3.13188 D74 -0.01348 0.00041 0.00000 0.01633 0.01635 0.00287 D75 -2.06603 -0.00026 0.00000 -0.01817 -0.01837 -2.08440 D76 -0.46351 -0.00027 0.00000 0.02088 0.02085 -0.44266 D77 2.66491 -0.00005 0.00000 0.02706 0.02719 2.69209 D78 1.53997 -0.00010 0.00000 0.05240 0.05224 1.59221 D79 0.00428 0.00003 0.00000 0.01435 0.01450 0.01878 D80 -3.13394 0.00015 0.00000 0.01892 0.01880 -3.11515 D81 -1.18604 -0.00007 0.00000 -0.03465 -0.03394 -1.21998 D82 0.00543 -0.00027 0.00000 -0.01887 -0.01896 -0.01353 D83 3.13659 -0.00010 0.00000 -0.01398 -0.01395 3.12264 D84 0.02370 0.00067 0.00000 -0.03359 -0.03366 -0.00996 D85 -2.13257 0.00044 0.00000 -0.03231 -0.03230 -2.16487 D86 2.12096 0.00025 0.00000 -0.03189 -0.03190 2.08906 D87 -2.05954 0.00026 0.00000 -0.03542 -0.03549 -2.09503 D88 2.06737 0.00003 0.00000 -0.03415 -0.03413 2.03324 D89 0.03772 -0.00016 0.00000 -0.03372 -0.03373 0.00399 D90 2.19411 0.00003 0.00000 -0.03660 -0.03669 2.15742 D91 0.03783 -0.00020 0.00000 -0.03533 -0.03532 0.00251 D92 -1.99181 -0.00039 0.00000 -0.03490 -0.03493 -2.02674 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.144966 0.001800 NO RMS Displacement 0.040810 0.001200 NO Predicted change in Energy=-2.312639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457474 -1.168442 1.445553 2 1 0 0.346339 -2.264414 1.406950 3 6 0 0.580346 1.526890 1.116980 4 1 0 0.579722 2.588318 0.819234 5 6 0 -0.530460 -0.387156 2.046131 6 1 0 -1.427548 -0.854496 2.482692 7 6 0 -0.471254 0.997503 1.874107 8 1 0 -1.316692 1.627333 2.190649 9 6 0 -0.121583 -0.736141 -0.582210 10 1 0 0.611054 -1.471076 -0.925084 11 6 0 -0.055137 0.662865 -0.756227 12 1 0 0.729098 1.223701 -1.271533 13 6 0 -1.565819 -1.091598 -0.497964 14 8 0 -2.187734 -2.134856 -0.375460 15 6 0 -1.456784 1.168369 -0.767163 16 8 0 -1.972042 2.267874 -0.891746 17 8 0 -2.337976 0.082733 -0.598043 18 6 0 1.846289 -0.647213 1.314153 19 1 0 2.398852 -0.934165 2.252887 20 1 0 2.374659 -1.157316 0.465518 21 6 0 1.918815 0.862182 1.137661 22 1 0 2.481953 1.107950 0.198083 23 1 0 2.509064 1.306645 1.986894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102269 0.000000 3 C 2.718064 3.809571 0.000000 4 H 3.810572 4.893760 1.102398 0.000000 5 C 1.395391 2.168277 2.400164 3.404589 0.000000 6 H 2.174288 2.508340 3.401148 4.318471 1.101707 7 C 2.395310 3.395114 1.399769 2.178991 1.396560 8 H 3.393993 4.304132 2.182111 2.529952 2.167305 9 C 2.152676 2.551730 2.915693 3.675310 2.682750 10 H 2.394805 2.477466 3.627503 4.418406 3.362448 11 C 2.909345 3.661896 2.158538 2.567585 3.030130 12 H 3.630245 4.414490 2.412270 2.501160 3.897210 13 C 2.806577 2.942880 3.751073 4.458715 2.835599 14 O 3.353680 3.100854 4.826803 5.603077 3.415423 15 C 3.744486 4.445449 2.797933 2.946229 3.345498 16 O 4.813915 5.585743 3.331474 3.088954 4.214079 17 O 3.681883 4.090800 3.680149 4.098730 3.237216 18 C 1.489212 2.207669 2.523532 3.509672 2.500471 19 H 2.115567 2.588046 3.264053 4.215742 2.987112 20 H 2.153181 2.495204 3.293771 4.168536 3.395762 21 C 2.520664 3.510100 1.494578 2.207739 2.895706 22 H 3.291908 4.170737 2.153136 2.489137 3.837350 23 H 3.260081 4.214995 2.127255 2.593931 3.480112 6 7 8 9 10 6 H 0.000000 7 C 2.171353 0.000000 8 H 2.501410 1.100750 0.000000 9 C 3.333643 3.026761 3.834455 0.000000 10 H 4.018583 3.885968 4.798347 1.092909 0.000000 11 C 3.830991 2.683989 3.347506 1.411352 2.241881 12 H 4.802523 3.374472 4.041644 2.244951 2.719519 13 C 2.993267 3.345017 3.831878 1.489719 2.250602 14 O 3.222769 4.221200 4.636560 2.503623 2.928464 15 C 3.828106 2.824318 2.996485 2.333265 3.356719 16 O 4.629525 3.393546 3.215733 3.541767 4.544584 17 O 3.346372 3.230013 3.347478 2.362880 3.349336 18 C 3.482306 2.896487 3.993276 2.734341 2.686771 19 H 3.834123 3.480276 4.513360 3.798629 3.685647 20 H 4.314797 3.837524 4.935222 2.739771 2.267713 21 C 3.994276 2.504614 3.487513 3.110598 3.377758 22 H 4.935062 3.397453 4.320855 3.284499 3.378335 23 H 4.518104 2.998430 3.844577 4.206373 4.449471 11 12 13 14 15 11 C 0.000000 12 H 1.093207 0.000000 13 C 2.329592 3.350472 0.000000 14 O 3.538388 4.537704 1.220726 0.000000 15 C 1.490056 2.243999 2.278554 3.405732 0.000000 16 O 2.503785 2.920735 3.406777 4.438141 1.220624 17 O 2.360704 3.341008 1.409005 2.233790 1.408441 18 C 3.101322 3.381450 3.888923 4.619655 4.305636 19 H 4.198492 4.457129 4.828103 5.420944 5.329848 20 H 3.272557 3.375567 4.057090 4.741124 4.648469 21 C 2.742814 2.711150 4.316851 5.304292 3.888029 22 H 2.746933 2.290343 4.659072 5.714081 4.055737 23 H 3.809763 3.713826 5.341419 6.283674 4.830310 16 17 18 19 20 16 O 0.000000 17 O 2.234951 0.000000 18 C 5.286149 4.658045 0.000000 19 H 6.264701 5.621336 1.126450 0.000000 20 H 5.698061 4.987766 1.122302 1.801408 0.000000 21 C 4.607953 4.662668 1.521408 2.168186 2.176682 22 H 4.729823 4.991653 2.174920 2.898164 2.283520 23 H 5.412101 5.627935 2.170118 2.259232 2.898923 21 22 23 21 C 0.000000 22 H 1.122645 0.000000 23 H 1.125672 1.800016 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 -1.285443 -1.360576 -0.300711 2 1 0 -1.139243 -2.447575 -0.190907 3 6 0 -1.292957 1.357471 -0.294966 4 1 0 -1.165121 2.446098 -0.177358 5 6 0 -0.789236 -0.699334 -1.424834 6 1 0 -0.247089 -1.252941 -2.208004 7 6 0 -0.788067 0.697220 -1.421246 8 1 0 -0.257642 1.248442 -2.212736 9 6 0 0.267951 -0.711480 1.040801 10 1 0 -0.149900 -1.368481 1.807742 11 6 0 0.263630 0.699847 1.048110 12 1 0 -0.143830 1.350970 1.826004 13 6 0 1.457318 -1.134477 0.249762 14 8 0 1.949396 -2.209940 -0.052581 15 6 0 1.442583 1.144027 0.252473 16 8 0 1.913593 2.228057 -0.052405 17 8 0 2.130868 0.010089 -0.220975 18 6 0 -2.407619 -0.769789 0.479957 19 1 0 -3.365320 -1.144520 0.020310 20 1 0 -2.390689 -1.151340 1.535274 21 6 0 -2.418959 0.751577 0.478840 22 1 0 -2.405036 1.132135 1.534924 23 1 0 -3.382200 1.114647 0.023335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613028 0.8697894 0.6565643 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 469.5354870899 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.008940 0.006678 -0.000043 Ang= 1.28 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) = -0.511886936214E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.001632872 0.000481713 -0.001377466 2 1 -0.000324152 -0.000230504 0.000361907 3 6 -0.001328714 -0.005012068 0.001868151 4 1 -0.001451080 -0.000449640 0.000296830 5 6 0.000330785 0.000839808 -0.001225918 6 1 0.001010000 0.000212442 0.000593464 7 6 0.004611981 0.001399833 -0.001066346 8 1 0.000718590 0.000720747 -0.000368139 9 6 -0.000139596 0.001332385 0.000913869 10 1 0.000036126 0.000719155 -0.000783515 11 6 0.000105100 0.001135035 0.001597983 12 1 0.000707546 -0.001328543 0.000546025 13 6 -0.000051947 -0.000274089 -0.000537029 14 8 0.000018624 -0.000230809 0.000124409 15 6 0.000440089 -0.000824792 -0.000699226 16 8 -0.000220143 0.000272011 -0.000121630 17 8 0.000136750 -0.000243480 -0.000337157 18 6 0.000538965 -0.000130747 0.001453536 19 1 0.000442350 -0.000024116 -0.000081350 20 1 -0.000374743 -0.000195424 -0.000149221 21 6 -0.002855214 0.001459772 -0.001096070 22 1 -0.000278140 0.000259382 -0.000103144 23 1 -0.000440304 0.000111930 0.000190036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012068 RMS 0.001168072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621326 RMS 0.000772527 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 20 24 25 29 30 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 --- -0.19780 0.00123 0.00410 0.00541 0.00899 Eigenvalues --- 0.00950 0.01634 0.01701 0.01854 0.02082 Eigenvalues --- 0.02289 0.02524 0.02804 0.03016 0.03396 Eigenvalues --- 0.03525 0.03673 0.03908 0.04073 0.04125 Eigenvalues --- 0.04266 0.04518 0.04887 0.05530 0.05726 Eigenvalues --- 0.06138 0.06790 0.06996 0.07330 0.07554 Eigenvalues --- 0.07946 0.08516 0.08601 0.09589 0.10444 Eigenvalues --- 0.11267 0.11784 0.14860 0.15979 0.19064 Eigenvalues --- 0.23750 0.27631 0.28092 0.30208 0.31464 Eigenvalues --- 0.31984 0.32242 0.32269 0.32345 0.32898 Eigenvalues --- 0.33293 0.35032 0.35648 0.36558 0.37077 Eigenvalues --- 0.37362 0.39710 0.43485 0.45043 0.54774 Eigenvalues --- 0.68904 1.18340 1.19176 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.53506 -0.27505 -0.27148 0.22374 -0.18485 D42 D30 D39 R6 D60 1 0.17309 -0.14899 0.14890 0.13539 -0.13061 RFO step: Lambda0=2.120381287D-05 Lambda=-6.15379568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01935001 RMS(Int)= 0.00016936 Iteration 2 RMS(Cart)= 0.00018656 RMS(Int)= 0.00005869 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 0.00025 0.00000 0.00039 0.00039 2.08337 R2 2.63691 -0.00149 0.00000 -0.00555 -0.00545 2.63145 R3 4.06797 -0.00126 0.00000 0.02343 0.02358 4.09154 R4 2.81420 -0.00032 0.00000 0.00278 0.00278 2.81698 R5 2.08323 -0.00051 0.00000 0.00011 0.00011 2.08335 R6 2.64518 -0.00662 0.00000 -0.01473 -0.01473 2.63045 R7 2.82434 -0.00327 0.00000 -0.00872 -0.00875 2.81560 R8 2.08192 -0.00083 0.00000 -0.00230 -0.00229 2.07963 R9 2.63912 -0.00120 0.00000 0.00126 0.00130 2.64041 R10 5.65645 0.00097 0.00000 0.16104 0.16091 5.81736 R11 2.08012 -0.00025 0.00000 -0.00018 -0.00018 2.07993 R12 5.33719 -0.00058 0.00000 0.07936 0.07933 5.41651 R13 2.06530 -0.00021 0.00000 -0.00014 -0.00014 2.06516 R14 2.66707 -0.00128 0.00000 -0.00604 -0.00605 2.66102 R15 2.81516 -0.00031 0.00000 -0.00177 -0.00174 2.81342 R16 2.06586 -0.00043 0.00000 -0.00057 -0.00057 2.06529 R17 2.81580 0.00018 0.00000 -0.00136 -0.00135 2.81445 R18 2.30684 0.00020 0.00000 -0.00025 -0.00025 2.30658 R19 2.66263 -0.00038 0.00000 0.00004 0.00005 2.66268 R20 2.30664 0.00035 0.00000 -0.00007 -0.00007 2.30658 R21 2.66157 0.00011 0.00000 0.00070 0.00070 2.66227 R22 2.12868 0.00016 0.00000 -0.00069 -0.00069 2.12799 R23 2.12084 0.00003 0.00000 0.00028 0.00028 2.12113 R24 2.87505 0.00011 0.00000 0.00296 0.00293 2.87798 R25 2.12149 0.00000 0.00000 -0.00030 -0.00030 2.12120 R26 2.12721 -0.00004 0.00000 0.00066 0.00066 2.12787 A1 2.09485 -0.00006 0.00000 -0.00219 -0.00217 2.09268 A2 1.71082 0.00051 0.00000 0.00217 0.00220 1.71302 A3 2.02522 0.00031 0.00000 0.00463 0.00459 2.02981 A4 1.67352 0.00056 0.00000 0.01412 0.01408 1.68759 A5 2.09702 -0.00017 0.00000 -0.00224 -0.00221 2.09481 A6 1.66841 -0.00132 0.00000 -0.01743 -0.01740 1.65101 A7 2.10575 -0.00191 0.00000 -0.01431 -0.01435 2.09141 A8 2.01802 0.00059 0.00000 0.01091 0.01091 2.02893 A9 2.09106 0.00127 0.00000 0.00476 0.00480 2.09586 A10 2.10545 -0.00026 0.00000 0.00054 0.00069 2.10614 A11 2.06247 -0.00001 0.00000 0.00142 0.00133 2.06380 A12 2.09892 0.00025 0.00000 0.00173 0.00146 2.10037 A13 1.24150 -0.00037 0.00000 -0.02542 -0.02550 1.21601 A14 2.06400 0.00016 0.00000 -0.00104 -0.00101 2.06298 A15 2.11316 -0.00070 0.00000 -0.00539 -0.00539 2.10777 A16 1.30097 -0.00168 0.00000 -0.00815 -0.00821 1.29275 A17 2.09361 0.00039 0.00000 0.00612 0.00610 2.09971 A18 1.73187 0.00043 0.00000 -0.00552 -0.00548 1.72639 A19 1.53710 0.00024 0.00000 0.00988 0.00991 1.54701 A20 1.55095 0.00016 0.00000 0.00008 0.00010 1.55106 A21 1.87816 -0.00036 0.00000 -0.00329 -0.00342 1.87474 A22 1.73108 -0.00008 0.00000 0.00724 0.00732 1.73839 A23 2.20972 -0.00047 0.00000 -0.00710 -0.00708 2.20264 A24 2.10270 -0.00011 0.00000 0.00140 0.00134 2.10404 A25 1.86412 0.00069 0.00000 0.00407 0.00408 1.86820 A26 2.21483 -0.00109 0.00000 -0.01519 -0.01513 2.19970 A27 1.86806 -0.00042 0.00000 -0.00102 -0.00110 1.86696 A28 2.09129 0.00128 0.00000 0.01519 0.01522 2.10650 A29 1.56343 -0.00051 0.00000 -0.02309 -0.02313 1.54030 A30 1.56210 0.00032 0.00000 0.01460 0.01455 1.57665 A31 1.60083 0.00036 0.00000 0.00899 0.00903 1.60985 A32 2.35111 -0.00007 0.00000 0.00129 0.00128 2.35239 A33 1.90541 -0.00018 0.00000 -0.00301 -0.00298 1.90243 A34 2.02663 0.00024 0.00000 0.00172 0.00170 2.02833 A35 1.20721 -0.00062 0.00000 -0.01737 -0.01742 1.18979 A36 1.87260 0.00034 0.00000 0.00030 0.00035 1.87295 A37 1.63022 0.00004 0.00000 0.02135 0.02132 1.65154 A38 2.35099 -0.00006 0.00000 0.00082 0.00077 2.35176 A39 1.90302 0.00015 0.00000 -0.00026 -0.00015 1.90288 A40 2.02915 -0.00009 0.00000 -0.00057 -0.00062 2.02853 A41 1.88398 -0.00024 0.00000 0.00039 0.00027 1.88425 A42 1.87002 0.00106 0.00000 0.00634 0.00634 1.87636 A43 1.92484 -0.00016 0.00000 -0.00357 -0.00358 1.92125 A44 1.98442 -0.00157 0.00000 -0.00283 -0.00282 1.98160 A45 1.85816 -0.00027 0.00000 -0.00079 -0.00078 1.85738 A46 1.90289 0.00033 0.00000 0.00138 0.00139 1.90427 A47 1.91853 0.00070 0.00000 -0.00018 -0.00021 1.91832 A48 1.98248 0.00027 0.00000 -0.00027 -0.00029 1.98219 A49 1.91801 -0.00010 0.00000 0.00189 0.00189 1.91990 A50 1.88012 -0.00057 0.00000 -0.00416 -0.00416 1.87596 A51 1.91579 0.00023 0.00000 0.00255 0.00253 1.91832 A52 1.90626 0.00000 0.00000 -0.00199 -0.00198 1.90427 A53 1.85661 0.00016 0.00000 0.00197 0.00198 1.85858 D1 -0.00302 -0.00020 0.00000 0.02363 0.02360 0.02058 D2 -2.95184 -0.00012 0.00000 0.00192 0.00193 -2.94991 D3 1.79126 0.00074 0.00000 0.03437 0.03436 1.82562 D4 -1.15756 0.00081 0.00000 0.01266 0.01269 -1.14487 D5 -2.74707 -0.00051 0.00000 0.02201 0.02199 -2.72509 D6 0.58730 -0.00044 0.00000 0.00031 0.00032 0.58761 D7 -0.90792 -0.00034 0.00000 -0.02665 -0.02666 -0.93457 D8 3.13639 0.00018 0.00000 -0.01832 -0.01835 3.11805 D9 1.19883 -0.00042 0.00000 -0.02469 -0.02472 1.17410 D10 -3.02855 -0.00051 0.00000 -0.02808 -0.02819 -3.05674 D11 1.01576 0.00001 0.00000 -0.01975 -0.01988 0.99588 D12 -0.92181 -0.00060 0.00000 -0.02612 -0.02625 -0.94806 D13 1.13997 -0.00020 0.00000 -0.02516 -0.02516 1.11482 D14 -1.09890 0.00032 0.00000 -0.01682 -0.01685 -1.11575 D15 -3.03647 -0.00028 0.00000 -0.02320 -0.02322 -3.05969 D16 -1.20884 -0.00009 0.00000 0.00288 0.00288 -1.20596 D17 0.80671 0.00010 0.00000 0.00363 0.00361 0.81032 D18 2.97068 -0.00027 0.00000 -0.00149 -0.00151 2.96917 D19 1.55045 0.00014 0.00000 0.00301 0.00301 1.55347 D20 -2.71718 0.00033 0.00000 0.00376 0.00375 -2.71343 D21 -0.55321 -0.00004 0.00000 -0.00135 -0.00137 -0.55458 D22 -2.98498 -0.00005 0.00000 0.00855 0.00855 -2.97643 D23 -0.96944 0.00015 0.00000 0.00930 0.00929 -0.96015 D24 1.19454 -0.00022 0.00000 0.00418 0.00417 1.19870 D25 2.96904 -0.00098 0.00000 -0.00751 -0.00748 2.96156 D26 -0.00381 -0.00001 0.00000 -0.00602 -0.00600 -0.00981 D27 1.35797 -0.00055 0.00000 0.00293 0.00297 1.36094 D28 -0.57818 -0.00098 0.00000 -0.00112 -0.00113 -0.57931 D29 2.73216 -0.00001 0.00000 0.00038 0.00035 2.73251 D30 -2.18924 -0.00055 0.00000 0.00933 0.00932 -2.17992 D31 -2.96514 -0.00049 0.00000 -0.00048 -0.00043 -2.96557 D32 -0.81144 -0.00008 0.00000 0.00410 0.00413 -0.80732 D33 1.20431 -0.00026 0.00000 0.00513 0.00516 1.20947 D34 0.56246 0.00008 0.00000 -0.00096 -0.00094 0.56152 D35 2.71616 0.00050 0.00000 0.00362 0.00361 2.71977 D36 -1.55127 0.00032 0.00000 0.00466 0.00464 -1.54663 D37 -1.22567 0.00011 0.00000 -0.00044 -0.00031 -1.22598 D38 1.71912 0.00001 0.00000 0.02168 0.02180 1.74092 D39 -0.00767 0.00088 0.00000 -0.00025 -0.00026 -0.00794 D40 2.96713 -0.00018 0.00000 -0.00287 -0.00288 2.96425 D41 1.34206 -0.00079 0.00000 -0.01239 -0.01245 1.32961 D42 -2.95723 0.00101 0.00000 -0.02174 -0.02177 -2.97901 D43 0.01757 -0.00005 0.00000 -0.02436 -0.02439 -0.00682 D44 -1.60750 -0.00066 0.00000 -0.03388 -0.03396 -1.64146 D45 0.25596 0.00005 0.00000 -0.00634 -0.00624 0.24972 D46 2.60722 -0.00001 0.00000 -0.00487 -0.00488 2.60234 D47 -1.64938 0.00024 0.00000 -0.00267 -0.00249 -1.65187 D48 0.73339 -0.00006 0.00000 -0.00969 -0.00957 0.72383 D49 -1.57133 0.00013 0.00000 -0.00918 -0.00913 -1.58046 D50 2.63726 0.00013 0.00000 -0.01693 -0.01698 2.62027 D51 -1.30722 -0.00006 0.00000 -0.00952 -0.00950 -1.31672 D52 2.67124 0.00013 0.00000 -0.00902 -0.00906 2.66218 D53 0.59664 0.00014 0.00000 -0.01677 -0.01691 0.57973 D54 2.88078 -0.00052 0.00000 -0.01709 -0.01702 2.86376 D55 0.57606 -0.00033 0.00000 -0.01659 -0.01659 0.55947 D56 -1.49854 -0.00032 0.00000 -0.02433 -0.02443 -1.52298 D57 1.79898 -0.00061 0.00000 -0.01519 -0.01522 1.78376 D58 -1.83668 -0.00068 0.00000 -0.01202 -0.01204 -1.84872 D59 0.01675 -0.00030 0.00000 -0.00913 -0.00917 0.00758 D60 2.66427 -0.00037 0.00000 -0.00596 -0.00599 2.65829 D61 -2.63920 -0.00057 0.00000 -0.00670 -0.00668 -2.64588 D62 0.00833 -0.00064 0.00000 -0.00352 -0.00350 0.00483 D63 0.33170 -0.00001 0.00000 0.00622 0.00601 0.33771 D64 -1.21956 0.00004 0.00000 0.00856 0.00850 -1.21105 D65 1.93172 0.00019 0.00000 0.00770 0.00760 1.93932 D66 1.97437 0.00011 0.00000 0.01095 0.01083 1.98520 D67 0.42311 0.00016 0.00000 0.01329 0.01332 0.43644 D68 -2.70879 0.00031 0.00000 0.01243 0.01242 -2.69637 D69 -1.61700 0.00022 0.00000 0.00577 0.00563 -1.61137 D70 3.11493 0.00027 0.00000 0.00812 0.00812 3.12305 D71 -0.01698 0.00042 0.00000 0.00725 0.00721 -0.00976 D72 1.50957 0.00041 0.00000 0.01659 0.01659 1.52616 D73 -3.13188 0.00032 0.00000 -0.00001 -0.00002 -3.13190 D74 0.00287 0.00066 0.00000 -0.00126 -0.00127 0.00160 D75 -2.08440 -0.00041 0.00000 0.00968 0.00966 -2.07474 D76 -0.44266 -0.00050 0.00000 -0.00692 -0.00695 -0.44961 D77 2.69209 -0.00016 0.00000 -0.00817 -0.00819 2.68390 D78 1.59221 -0.00044 0.00000 -0.02950 -0.02949 1.56272 D79 0.01878 -0.00001 0.00000 -0.00808 -0.00803 0.01075 D80 -3.11515 0.00011 0.00000 -0.00877 -0.00875 -3.12390 D81 -1.21998 0.00026 0.00000 0.01681 0.01693 -1.20305 D82 -0.01353 -0.00039 0.00000 0.00581 0.00579 -0.00773 D83 3.12264 -0.00013 0.00000 0.00482 0.00481 3.12746 D84 -0.00996 0.00090 0.00000 0.00370 0.00369 -0.00627 D85 -2.16487 0.00067 0.00000 -0.00052 -0.00051 -2.16538 D86 2.08906 0.00035 0.00000 -0.00319 -0.00319 2.08588 D87 -2.09503 0.00034 0.00000 -0.00349 -0.00350 -2.09853 D88 2.03324 0.00010 0.00000 -0.00770 -0.00770 2.02554 D89 0.00399 -0.00022 0.00000 -0.01038 -0.01038 -0.00639 D90 2.15742 0.00008 0.00000 -0.00323 -0.00324 2.15418 D91 0.00251 -0.00016 0.00000 -0.00745 -0.00744 -0.00493 D92 -2.02674 -0.00048 0.00000 -0.01012 -0.01012 -2.03686 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.102909 0.001800 NO RMS Displacement 0.019393 0.001200 NO Predicted change in Energy=-3.137405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447859 -1.166726 1.459481 2 1 0 0.325482 -2.261815 1.424130 3 6 0 0.580164 1.523812 1.128179 4 1 0 0.565600 2.585119 0.830135 5 6 0 -0.524463 -0.378922 2.070237 6 1 0 -1.408249 -0.839361 2.537149 7 6 0 -0.459240 1.005831 1.895600 8 1 0 -1.294352 1.646218 2.217981 9 6 0 -0.119075 -0.728451 -0.583649 10 1 0 0.627365 -1.450965 -0.922902 11 6 0 -0.058604 0.668848 -0.747302 12 1 0 0.741655 1.224056 -1.243052 13 6 0 -1.559874 -1.099074 -0.526541 14 8 0 -2.174082 -2.147892 -0.414409 15 6 0 -1.462978 1.163298 -0.784580 16 8 0 -1.984989 2.259114 -0.913143 17 8 0 -2.339033 0.069207 -0.642296 18 6 0 1.839053 -0.652463 1.310338 19 1 0 2.408082 -0.940728 2.238334 20 1 0 2.349785 -1.165781 0.452694 21 6 0 1.913013 0.857880 1.129229 22 1 0 2.465380 1.102883 0.183267 23 1 0 2.512138 1.301404 1.973185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102473 0.000000 3 C 2.714085 3.805709 0.000000 4 H 3.806084 4.889096 1.102459 0.000000 5 C 1.392504 2.164520 2.393339 3.392879 0.000000 6 H 2.171100 2.503600 3.394638 4.305467 1.100495 7 C 2.394375 3.393463 1.391976 2.163252 1.397245 8 H 3.394595 4.304275 2.171742 2.503413 2.171578 9 C 2.165152 2.565154 2.914100 3.667058 2.707327 10 H 2.405985 2.501433 3.613649 4.400787 3.381547 11 C 2.914743 3.667619 2.157873 2.559303 3.041936 12 H 3.620199 4.408895 2.395552 2.486281 3.892362 13 C 2.824863 2.951550 3.767942 4.464469 2.886857 14 O 3.368787 3.105000 4.842195 5.608577 3.467558 15 C 3.757143 4.450662 2.821888 2.957028 3.377756 16 O 4.825399 5.589268 3.359713 3.106574 4.241807 17 O 3.702940 4.099198 3.711087 4.115187 3.294134 18 C 1.490681 2.212207 2.520744 3.512009 2.497694 19 H 2.121358 2.597195 3.263079 4.220114 2.990603 20 H 2.151963 2.498556 3.289642 4.170734 3.390707 21 C 2.520867 3.512794 1.489950 2.210957 2.890755 22 H 3.293970 4.176134 2.150367 2.494920 3.833479 23 H 3.258343 4.216569 2.120382 2.596824 3.471867 6 7 8 9 10 6 H 0.000000 7 C 2.171852 0.000000 8 H 2.508574 1.100653 0.000000 9 C 3.378410 3.044688 3.856094 0.000000 10 H 4.060755 3.893650 4.811516 1.092836 0.000000 11 C 3.857960 2.694252 3.357861 1.408150 2.234949 12 H 4.813492 3.367627 4.037611 2.233373 2.696534 13 C 3.078414 3.392460 3.890955 1.488799 2.250542 14 O 3.318199 4.268817 4.700922 2.503299 2.931275 15 C 3.879114 2.866296 3.045820 2.329198 3.350080 16 O 4.673081 3.433317 3.264438 3.537760 4.537529 17 O 3.435218 3.294208 3.429214 2.359642 3.345023 18 C 3.476344 2.893893 3.990736 2.725294 2.663298 19 H 3.829354 3.482542 4.516716 3.794098 3.663974 20 H 4.309794 3.832557 4.929839 2.713031 2.222684 21 C 3.986684 2.497358 3.477650 3.095122 3.345878 22 H 4.931336 3.390413 4.309392 3.259042 3.335273 23 H 4.502262 2.987050 3.829907 4.192970 4.417603 11 12 13 14 15 11 C 0.000000 12 H 1.092903 0.000000 13 C 2.329828 3.347739 0.000000 14 O 3.538374 4.534115 1.220592 0.000000 15 C 1.489342 2.252620 2.279100 3.406856 0.000000 16 O 2.503479 2.935093 3.406994 4.439166 1.220588 17 O 2.360287 3.344432 1.409032 2.234876 1.408812 18 C 3.095294 3.353417 3.889252 4.616959 4.311505 19 H 4.193959 4.425304 4.838830 5.430517 5.343224 20 H 3.256714 3.342597 4.030977 4.709754 4.636013 21 C 2.728437 2.670933 4.316501 5.303002 3.892719 22 H 2.724855 2.240602 4.642748 5.696434 4.046279 23 H 3.796035 3.672162 5.347167 6.289586 4.840030 16 17 18 19 20 16 O 0.000000 17 O 2.234815 0.000000 18 C 5.295700 4.667975 0.000000 19 H 6.282505 5.643855 1.126085 0.000000 20 H 5.690841 4.970836 1.122451 1.800710 0.000000 21 C 4.618349 4.673350 1.522960 2.170300 2.177998 22 H 4.727025 4.983214 2.178030 2.898780 2.287528 23 H 5.428834 5.647380 2.170254 2.260152 2.902628 21 22 23 21 C 0.000000 22 H 1.122488 0.000000 23 H 1.126022 1.801500 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 -1.292044 -1.358288 -0.314912 2 1 0 -1.136057 -2.445793 -0.223006 3 6 0 -1.307454 1.355572 -0.283546 4 1 0 -1.166844 2.442895 -0.167905 5 6 0 -0.830209 -0.683567 -1.442089 6 1 0 -0.326104 -1.227877 -2.254919 7 6 0 -0.833495 0.713559 -1.424064 8 1 0 -0.326248 1.280447 -2.219536 9 6 0 0.276765 -0.708616 1.028458 10 1 0 -0.144293 -1.358420 1.799663 11 6 0 0.271135 0.699514 1.033291 12 1 0 -0.150121 1.338071 1.813820 13 6 0 1.467941 -1.137449 0.245052 14 8 0 1.955892 -2.214619 -0.057357 15 6 0 1.455925 1.141620 0.246556 16 8 0 1.930075 2.224471 -0.057503 17 8 0 2.148965 0.006149 -0.217290 18 6 0 -2.396181 -0.778119 0.501431 19 1 0 -3.367715 -1.149987 0.070267 20 1 0 -2.345054 -1.169282 1.552275 21 6 0 -2.407206 0.744742 0.514816 22 1 0 -2.366813 1.118052 1.572639 23 1 0 -3.381269 1.110083 0.083942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584840 0.8619491 0.6530287 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 468.9454533406 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002173 -0.004351 0.000199 Ang= -0.56 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) = -0.514795747782E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.000529397 -0.000220917 0.000036087 2 1 0.000139878 0.000048220 -0.000074680 3 6 0.000264160 0.001016461 -0.000228831 4 1 0.000100071 0.000066958 -0.000194317 5 6 -0.000290971 -0.000320266 0.000099316 6 1 -0.000168702 0.000007926 0.000021451 7 6 -0.000412671 -0.000387635 0.001076045 8 1 0.000062223 0.000078831 0.000168185 9 6 -0.000131143 -0.000283237 -0.000101548 10 1 -0.000026927 0.000014329 0.000070153 11 6 0.000127194 -0.000152555 -0.000490339 12 1 -0.000096508 0.000185143 -0.000086418 13 6 -0.000058733 -0.000101935 0.000083430 14 8 -0.000010234 -0.000000694 -0.000029836 15 6 -0.000113737 0.000196244 -0.000332763 16 8 -0.000047556 0.000037421 -0.000099249 17 8 -0.000086794 0.000078294 -0.000069073 18 6 -0.000122340 -0.000039644 0.000090375 19 1 -0.000068490 0.000027062 0.000026135 20 1 0.000034764 -0.000064761 0.000040743 21 6 0.000247451 -0.000197975 -0.000049915 22 1 0.000094319 0.000014828 0.000036772 23 1 0.000035349 -0.000002098 0.000008276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076045 RMS 0.000244397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010303 RMS 0.000142473 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 25 29 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 --- -0.19772 0.00109 0.00321 0.00532 0.00891 Eigenvalues --- 0.00976 0.01630 0.01688 0.01843 0.02082 Eigenvalues --- 0.02287 0.02528 0.02801 0.03014 0.03381 Eigenvalues --- 0.03516 0.03673 0.03902 0.04071 0.04126 Eigenvalues --- 0.04270 0.04510 0.04877 0.05544 0.05720 Eigenvalues --- 0.06136 0.06788 0.07018 0.07324 0.07555 Eigenvalues --- 0.07947 0.08489 0.08593 0.09583 0.10434 Eigenvalues --- 0.11243 0.11761 0.14833 0.15986 0.19058 Eigenvalues --- 0.23734 0.27691 0.28097 0.30198 0.31418 Eigenvalues --- 0.31975 0.32238 0.32265 0.32346 0.32850 Eigenvalues --- 0.33297 0.35017 0.35678 0.36556 0.37090 Eigenvalues --- 0.37344 0.39693 0.43503 0.45067 0.54811 Eigenvalues --- 0.68944 1.18339 1.19172 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.53529 -0.27443 -0.27345 0.22442 -0.18512 D42 D39 D30 R6 D60 1 0.17488 0.14954 -0.14847 0.13548 -0.12922 RFO step: Lambda0=1.297374398D-06 Lambda=-3.53483161D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641752 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08337 -0.00006 0.00000 -0.00033 -0.00033 2.08304 R2 2.63145 0.00039 0.00000 0.00086 0.00085 2.63230 R3 4.09154 0.00037 0.00000 0.00709 0.00709 4.09864 R4 2.81698 -0.00007 0.00000 -0.00143 -0.00143 2.81555 R5 2.08335 0.00012 0.00000 -0.00010 -0.00010 2.08325 R6 2.63045 0.00101 0.00000 0.00474 0.00474 2.63519 R7 2.81560 0.00044 0.00000 0.00250 0.00250 2.81809 R8 2.07963 0.00011 0.00000 0.00029 0.00030 2.07993 R9 2.64041 0.00036 0.00000 -0.00020 -0.00020 2.64021 R10 5.81736 0.00001 0.00000 0.05335 0.05335 5.87071 R11 2.07993 0.00005 0.00000 -0.00026 -0.00026 2.07968 R12 5.41651 0.00075 0.00000 0.02983 0.02984 5.44635 R13 2.06516 -0.00005 0.00000 -0.00033 -0.00033 2.06483 R14 2.66102 0.00027 0.00000 0.00198 0.00198 2.66300 R15 2.81342 0.00013 0.00000 -0.00008 -0.00008 2.81335 R16 2.06529 0.00006 0.00000 0.00031 0.00031 2.06560 R17 2.81445 0.00000 0.00000 0.00032 0.00032 2.81477 R18 2.30658 0.00000 0.00000 -0.00012 -0.00012 2.30646 R19 2.66268 0.00018 0.00000 0.00056 0.00056 2.66324 R20 2.30658 0.00006 0.00000 -0.00008 -0.00008 2.30649 R21 2.66227 0.00008 0.00000 -0.00013 -0.00012 2.66215 R22 2.12799 -0.00002 0.00000 0.00016 0.00016 2.12815 R23 2.12113 0.00001 0.00000 -0.00001 -0.00001 2.12112 R24 2.87798 0.00017 0.00000 -0.00009 -0.00009 2.87789 R25 2.12120 0.00002 0.00000 -0.00019 -0.00019 2.12101 R26 2.12787 0.00002 0.00000 0.00010 0.00010 2.12797 A1 2.09268 0.00004 0.00000 0.00146 0.00145 2.09413 A2 1.71302 -0.00011 0.00000 -0.00316 -0.00315 1.70986 A3 2.02981 -0.00004 0.00000 -0.00034 -0.00034 2.02946 A4 1.68759 -0.00007 0.00000 0.00244 0.00244 1.69003 A5 2.09481 -0.00004 0.00000 -0.00010 -0.00009 2.09472 A6 1.65101 0.00029 0.00000 -0.00208 -0.00209 1.64892 A7 2.09141 0.00029 0.00000 0.00319 0.00318 2.09459 A8 2.02893 0.00003 0.00000 -0.00015 -0.00015 2.02878 A9 2.09586 -0.00031 0.00000 -0.00431 -0.00431 2.09155 A10 2.10614 0.00008 0.00000 0.00319 0.00316 2.10931 A11 2.06380 -0.00001 0.00000 0.00036 0.00035 2.06415 A12 2.10037 -0.00006 0.00000 -0.00227 -0.00227 2.09810 A13 1.21601 0.00009 0.00000 -0.00869 -0.00871 1.20730 A14 2.06298 0.00002 0.00000 -0.00032 -0.00033 2.06266 A15 2.10777 -0.00002 0.00000 -0.00082 -0.00080 2.10696 A16 1.29275 0.00017 0.00000 -0.01049 -0.01049 1.28226 A17 2.09971 0.00002 0.00000 0.00101 0.00099 2.10070 A18 1.72639 -0.00017 0.00000 0.00187 0.00186 1.72826 A19 1.54701 0.00007 0.00000 0.00735 0.00735 1.55436 A20 1.55106 -0.00003 0.00000 -0.00633 -0.00635 1.54471 A21 1.87474 0.00013 0.00000 -0.00134 -0.00134 1.87340 A22 1.73839 -0.00001 0.00000 0.00895 0.00895 1.74734 A23 2.20264 -0.00003 0.00000 -0.00059 -0.00060 2.20204 A24 2.10404 0.00006 0.00000 0.00096 0.00098 2.10502 A25 1.86820 -0.00007 0.00000 -0.00033 -0.00034 1.86786 A26 2.19970 0.00015 0.00000 0.00354 0.00353 2.20324 A27 1.86696 0.00008 0.00000 0.00001 0.00001 1.86697 A28 2.10650 -0.00019 0.00000 -0.00506 -0.00505 2.10145 A29 1.54030 0.00010 0.00000 -0.00928 -0.00928 1.53102 A30 1.57665 -0.00006 0.00000 0.00393 0.00395 1.58059 A31 1.60985 0.00000 0.00000 0.00827 0.00825 1.61810 A32 2.35239 0.00004 0.00000 0.00019 0.00019 2.35259 A33 1.90243 -0.00004 0.00000 0.00000 0.00001 1.90244 A34 2.02833 0.00001 0.00000 -0.00021 -0.00022 2.02812 A35 1.18979 0.00014 0.00000 -0.00338 -0.00339 1.18640 A36 1.87295 0.00001 0.00000 0.00101 0.00102 1.87397 A37 1.65154 -0.00006 0.00000 0.00282 0.00282 1.65436 A38 2.35176 0.00005 0.00000 -0.00021 -0.00021 2.35155 A39 1.90288 -0.00005 0.00000 -0.00020 -0.00020 1.90268 A40 2.02853 0.00000 0.00000 0.00041 0.00040 2.02893 A41 1.88425 0.00008 0.00000 0.00054 0.00053 1.88478 A42 1.87636 -0.00013 0.00000 -0.00091 -0.00091 1.87545 A43 1.92125 -0.00005 0.00000 0.00005 0.00006 1.92131 A44 1.98160 0.00023 0.00000 0.00035 0.00034 1.98194 A45 1.85738 0.00003 0.00000 0.00012 0.00012 1.85750 A46 1.90427 -0.00003 0.00000 -0.00096 -0.00096 1.90331 A47 1.91832 -0.00007 0.00000 0.00127 0.00127 1.91959 A48 1.98219 0.00006 0.00000 0.00048 0.00047 1.98266 A49 1.91990 0.00001 0.00000 0.00134 0.00134 1.92125 A50 1.87596 0.00000 0.00000 -0.00110 -0.00109 1.87487 A51 1.91832 -0.00004 0.00000 -0.00007 -0.00007 1.91825 A52 1.90427 -0.00001 0.00000 -0.00038 -0.00038 1.90389 A53 1.85858 -0.00002 0.00000 -0.00036 -0.00037 1.85822 D1 0.02058 0.00000 0.00000 0.01084 0.01085 0.03143 D2 -2.94991 -0.00006 0.00000 0.00267 0.00267 -2.94724 D3 1.82562 -0.00017 0.00000 0.00899 0.00901 1.83463 D4 -1.14487 -0.00022 0.00000 0.00082 0.00083 -1.14405 D5 -2.72509 0.00011 0.00000 0.00800 0.00801 -2.71708 D6 0.58761 0.00006 0.00000 -0.00018 -0.00017 0.58744 D7 -0.93457 0.00005 0.00000 0.00229 0.00230 -0.93227 D8 3.11805 0.00007 0.00000 0.00563 0.00563 3.12368 D9 1.17410 0.00010 0.00000 0.00279 0.00279 1.17690 D10 -3.05674 0.00005 0.00000 0.00092 0.00094 -3.05580 D11 0.99588 0.00007 0.00000 0.00425 0.00426 1.00015 D12 -0.94806 0.00010 0.00000 0.00141 0.00143 -0.94664 D13 1.11482 0.00005 0.00000 0.00100 0.00102 1.11584 D14 -1.11575 0.00007 0.00000 0.00434 0.00435 -1.11140 D15 -3.05969 0.00010 0.00000 0.00150 0.00151 -3.05818 D16 -1.20596 0.00001 0.00000 -0.00415 -0.00415 -1.21011 D17 0.81032 -0.00004 0.00000 -0.00449 -0.00448 0.80583 D18 2.96917 0.00000 0.00000 -0.00252 -0.00252 2.96665 D19 1.55347 -0.00008 0.00000 -0.00101 -0.00101 1.55246 D20 -2.71343 -0.00013 0.00000 -0.00135 -0.00135 -2.71478 D21 -0.55458 -0.00009 0.00000 0.00062 0.00061 -0.55397 D22 -2.97643 0.00000 0.00000 0.00057 0.00057 -2.97586 D23 -0.96015 -0.00006 0.00000 0.00023 0.00023 -0.95992 D24 1.19870 -0.00001 0.00000 0.00220 0.00219 1.20090 D25 2.96156 0.00001 0.00000 -0.00282 -0.00281 2.95874 D26 -0.00981 -0.00009 0.00000 -0.00199 -0.00198 -0.01179 D27 1.36094 0.00012 0.00000 0.00045 0.00046 1.36140 D28 -0.57931 0.00005 0.00000 -0.00647 -0.00647 -0.58577 D29 2.73251 -0.00006 0.00000 -0.00565 -0.00564 2.72687 D30 -2.17992 0.00015 0.00000 -0.00321 -0.00320 -2.18312 D31 -2.96557 0.00009 0.00000 0.00404 0.00405 -2.96152 D32 -0.80732 0.00008 0.00000 0.00533 0.00533 -0.80199 D33 1.20947 0.00006 0.00000 0.00499 0.00499 1.21446 D34 0.56152 -0.00001 0.00000 0.00679 0.00679 0.56831 D35 2.71977 -0.00001 0.00000 0.00807 0.00807 2.72784 D36 -1.54663 -0.00003 0.00000 0.00773 0.00773 -1.53890 D37 -1.22598 0.00002 0.00000 -0.00552 -0.00553 -1.23151 D38 1.74092 0.00009 0.00000 0.00309 0.00309 1.74401 D39 -0.00794 0.00000 0.00000 0.00382 0.00382 -0.00411 D40 2.96425 0.00010 0.00000 0.00282 0.00282 2.96706 D41 1.32961 0.00011 0.00000 -0.00713 -0.00714 1.32248 D42 -2.97901 -0.00007 0.00000 -0.00488 -0.00486 -2.98386 D43 -0.00682 0.00003 0.00000 -0.00588 -0.00587 -0.01269 D44 -1.64146 0.00004 0.00000 -0.01583 -0.01582 -1.65728 D45 0.24972 -0.00005 0.00000 0.00373 0.00372 0.25344 D46 2.60234 -0.00001 0.00000 0.00398 0.00397 2.60631 D47 -1.65187 -0.00001 0.00000 0.00417 0.00421 -1.64767 D48 0.72383 0.00011 0.00000 0.00370 0.00370 0.72753 D49 -1.58046 0.00005 0.00000 0.00438 0.00439 -1.57607 D50 2.62027 0.00007 0.00000 0.00253 0.00254 2.62281 D51 -1.31672 0.00004 0.00000 0.00481 0.00482 -1.31190 D52 2.66218 -0.00001 0.00000 0.00549 0.00550 2.66768 D53 0.57973 0.00001 0.00000 0.00364 0.00365 0.58337 D54 2.86376 0.00002 0.00000 0.00243 0.00242 2.86618 D55 0.55947 -0.00003 0.00000 0.00311 0.00310 0.56257 D56 -1.52298 -0.00001 0.00000 0.00127 0.00125 -1.52173 D57 1.78376 0.00008 0.00000 -0.00380 -0.00379 1.77997 D58 -1.84872 0.00010 0.00000 -0.00860 -0.00859 -1.85731 D59 0.00758 0.00003 0.00000 0.00597 0.00598 0.01356 D60 2.65829 0.00005 0.00000 0.00117 0.00118 2.65947 D61 -2.64588 0.00009 0.00000 0.00559 0.00559 -2.64029 D62 0.00483 0.00012 0.00000 0.00079 0.00079 0.00562 D63 0.33771 0.00002 0.00000 -0.00286 -0.00283 0.33488 D64 -1.21105 0.00002 0.00000 0.00083 0.00084 -1.21022 D65 1.93932 0.00006 0.00000 0.00270 0.00271 1.94203 D66 1.98520 -0.00001 0.00000 -0.00472 -0.00470 1.98051 D67 0.43644 -0.00001 0.00000 -0.00103 -0.00103 0.43541 D68 -2.69637 0.00003 0.00000 0.00084 0.00084 -2.69553 D69 -1.61137 -0.00009 0.00000 -0.00486 -0.00484 -1.61621 D70 3.12305 -0.00010 0.00000 -0.00117 -0.00117 3.12188 D71 -0.00976 -0.00006 0.00000 0.00070 0.00070 -0.00906 D72 1.52616 -0.00013 0.00000 0.00003 0.00003 1.52618 D73 -3.13190 0.00000 0.00000 -0.00171 -0.00172 -3.13362 D74 0.00160 -0.00014 0.00000 -0.00203 -0.00203 -0.00043 D75 -2.07474 0.00000 0.00000 -0.00165 -0.00164 -2.07638 D76 -0.44961 0.00013 0.00000 -0.00339 -0.00338 -0.45299 D77 2.68390 -0.00001 0.00000 -0.00371 -0.00370 2.68020 D78 1.56272 0.00008 0.00000 -0.00895 -0.00896 1.55377 D79 0.01075 -0.00003 0.00000 -0.00197 -0.00197 0.00878 D80 -3.12390 0.00000 0.00000 -0.00049 -0.00049 -3.12439 D81 -1.20305 -0.00003 0.00000 0.00508 0.00509 -1.19795 D82 -0.00773 0.00010 0.00000 0.00247 0.00247 -0.00527 D83 3.12746 -0.00001 0.00000 0.00221 0.00221 3.12967 D84 -0.00627 -0.00005 0.00000 -0.00433 -0.00433 -0.01060 D85 -2.16538 -0.00007 0.00000 -0.00638 -0.00638 -2.17176 D86 2.08588 -0.00002 0.00000 -0.00568 -0.00568 2.08020 D87 -2.09853 -0.00001 0.00000 -0.00272 -0.00272 -2.10126 D88 2.02554 -0.00003 0.00000 -0.00477 -0.00477 2.02077 D89 -0.00639 0.00002 0.00000 -0.00407 -0.00407 -0.01046 D90 2.15418 0.00001 0.00000 -0.00303 -0.00303 2.15115 D91 -0.00493 -0.00002 0.00000 -0.00508 -0.00508 -0.01001 D92 -2.03686 0.00004 0.00000 -0.00438 -0.00438 -2.04124 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.038052 0.001800 NO RMS Displacement 0.006422 0.001200 NO Predicted change in Energy=-1.712752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450328 -1.167795 1.463648 2 1 0 0.329514 -2.262791 1.425627 3 6 0 0.575846 1.523785 1.127543 4 1 0 0.559536 2.584054 0.826101 5 6 0 -0.520758 -0.381222 2.078966 6 1 0 -1.399292 -0.840376 2.557285 7 6 0 -0.458649 1.003602 1.904597 8 1 0 -1.291647 1.643504 2.232891 9 6 0 -0.122097 -0.730945 -0.582237 10 1 0 0.625344 -1.454842 -0.915723 11 6 0 -0.057370 0.667088 -0.747036 12 1 0 0.743273 1.222992 -1.241752 13 6 0 -1.564152 -1.097794 -0.534284 14 8 0 -2.181970 -2.144838 -0.426173 15 6 0 -1.460501 1.164839 -0.792943 16 8 0 -1.978921 2.261996 -0.924143 17 8 0 -2.339693 0.072502 -0.657337 18 6 0 1.839335 -0.651597 1.308503 19 1 0 2.411808 -0.938585 2.234876 20 1 0 2.347617 -1.165017 0.449470 21 6 0 1.910692 0.858898 1.128025 22 1 0 2.464202 1.105179 0.183180 23 1 0 2.508191 1.302851 1.972978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102296 0.000000 3 C 2.715387 3.806270 0.000000 4 H 3.807199 4.889197 1.102408 0.000000 5 C 1.392954 2.165667 2.395161 3.395522 0.000000 6 H 2.173555 2.508522 3.396261 4.308216 1.100651 7 C 2.394920 3.394103 1.394483 2.167413 1.397140 8 H 3.395529 4.305692 2.173397 2.508101 2.171976 9 C 2.168906 2.565546 2.914495 3.665686 2.713529 10 H 2.403005 2.494438 3.612424 4.398973 3.381475 11 C 2.917478 3.668015 2.156140 2.555405 3.049586 12 H 3.622274 4.408718 2.394173 2.482391 3.898518 13 C 2.838091 2.963856 3.770138 4.462814 2.903658 14 O 3.384527 3.122599 4.845449 5.607715 3.485067 15 C 3.766252 4.458122 2.822023 2.952291 3.394302 16 O 4.833867 5.596784 3.358751 3.100136 4.258111 17 O 3.717678 4.113028 3.713810 4.112664 3.316888 18 C 1.489923 2.211159 2.522189 3.512838 2.497349 19 H 2.120079 2.596989 3.264997 4.221912 2.989130 20 H 2.151341 2.496143 3.290686 4.170685 3.390747 21 C 2.520475 3.511928 1.491271 2.212000 2.890352 22 H 3.295709 4.176577 2.152427 2.495630 3.835802 23 H 3.255505 4.214265 2.120738 2.598858 3.467256 6 7 8 9 10 6 H 0.000000 7 C 2.170499 0.000000 8 H 2.507285 1.100517 0.000000 9 C 3.391136 3.050617 3.864040 0.000000 10 H 4.066756 3.895278 4.815431 1.092661 0.000000 11 C 3.871917 2.702855 3.369985 1.409200 2.235428 12 H 4.825013 3.375241 4.048564 2.236447 2.700185 13 C 3.106645 3.403843 3.904643 1.488758 2.250971 14 O 3.348914 4.279602 4.713262 2.503303 2.932024 15 C 3.904953 2.882087 3.068111 2.330175 3.350903 16 O 4.699045 3.449138 3.289642 3.538699 4.538409 17 O 3.471526 3.311914 3.452516 2.359852 3.345293 18 C 3.476176 2.894087 3.990618 2.725511 2.658225 19 H 3.825974 3.481479 4.514727 3.794721 3.658449 20 H 4.311334 3.833462 4.930783 2.711517 2.216749 21 C 3.985763 2.497554 3.477256 3.095938 3.344013 22 H 4.934384 3.393619 4.312483 3.262845 3.338068 23 H 4.494804 2.982677 3.823920 4.193311 4.415266 11 12 13 14 15 11 C 0.000000 12 H 1.093070 0.000000 13 C 2.330336 3.348249 0.000000 14 O 3.538899 4.534809 1.220528 0.000000 15 C 1.489510 2.249762 2.279727 3.407198 0.000000 16 O 2.503490 2.930997 3.407670 4.439526 1.220544 17 O 2.360207 3.342132 1.409326 2.234930 1.408747 18 C 3.092193 3.349513 3.895982 4.627068 4.313285 19 H 4.191279 4.420788 4.847871 5.444173 5.346667 20 H 3.251491 3.337175 4.034133 4.716350 4.633959 21 C 2.725053 2.666698 4.320470 5.309223 3.892128 22 H 2.723151 2.237389 4.647094 5.702704 4.044708 23 H 3.792726 3.668215 5.351022 6.296038 4.839409 16 17 18 19 20 16 O 0.000000 17 O 2.235000 0.000000 18 C 5.296491 4.674732 0.000000 19 H 6.285031 5.653667 1.126168 0.000000 20 H 5.687720 4.972660 1.122448 1.800852 0.000000 21 C 4.616186 4.676720 1.522912 2.169603 2.178893 22 H 4.722895 4.985007 2.177860 2.896406 2.288732 23 H 5.426550 5.651043 2.169968 2.258742 2.904691 21 22 23 21 C 0.000000 22 H 1.122390 0.000000 23 H 1.126074 1.801217 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 -1.300881 -1.359635 -0.310588 2 1 0 -1.145556 -2.446659 -0.214104 3 6 0 -1.304903 1.355623 -0.284451 4 1 0 -1.159261 2.442316 -0.169603 5 6 0 -0.846598 -0.689393 -1.444046 6 1 0 -0.357216 -1.235738 -2.264683 7 6 0 -0.845810 0.707683 -1.430744 8 1 0 -0.346315 1.271325 -2.233209 9 6 0 0.280496 -0.710315 1.024246 10 1 0 -0.141925 -1.360108 1.794465 11 6 0 0.273470 0.698858 1.029450 12 1 0 -0.144661 1.340033 1.809746 13 6 0 1.473779 -1.137276 0.243106 14 8 0 1.964414 -2.213506 -0.058049 15 6 0 1.458943 1.142403 0.244235 16 8 0 1.931370 2.225897 -0.060035 17 8 0 2.154967 0.007631 -0.216645 18 6 0 -2.395847 -0.774073 0.512842 19 1 0 -3.371657 -1.144136 0.089638 20 1 0 -2.337860 -1.163218 1.564076 21 6 0 -2.403310 0.748797 0.521250 22 1 0 -2.359605 1.125369 1.577679 23 1 0 -3.377992 1.114596 0.092030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569295 0.8586263 0.6513643 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 468.6314893363 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000769 -0.001425 0.000089 Ang= 0.19 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) = -0.514840068715E-01 A.U. after 13 cycles NFock= 12 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 -0.000638213 -0.000001093 -0.000422061 2 1 0.000025235 -0.000022729 0.000108921 3 6 -0.000423899 -0.000879243 0.000612433 4 1 -0.000085161 -0.000063406 0.000078518 5 6 0.000124356 0.000145019 0.000275247 6 1 -0.000051587 -0.000219756 -0.000365869 7 6 0.001182251 0.000341336 -0.000797606 8 1 0.000071220 0.000055299 0.000147423 9 6 0.000095775 0.000852837 0.000254789 10 1 -0.000100070 -0.000074176 -0.000151497 11 6 -0.000218426 -0.000467736 0.000105461 12 1 0.000100403 -0.000226310 -0.000049511 13 6 0.000161058 0.000284241 0.000093290 14 8 -0.000009819 -0.000012750 0.000028155 15 6 -0.000083971 -0.000310668 -0.000230546 16 8 -0.000090031 0.000064619 -0.000100422 17 8 -0.000066641 -0.000025303 0.000088525 18 6 0.000186007 0.000187351 0.000255008 19 1 0.000028590 -0.000015976 0.000005207 20 1 0.000085797 0.000038402 0.000021258 21 6 -0.000298260 0.000304040 0.000052860 22 1 -0.000028058 0.000055029 -0.000000194 23 1 0.000033443 -0.000009026 -0.000009389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182251 RMS 0.000300850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191756 RMS 0.000144334 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 25 29 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 --- -0.19737 -0.00059 0.00312 0.00506 0.00875 Eigenvalues --- 0.00986 0.01628 0.01695 0.01825 0.02074 Eigenvalues --- 0.02289 0.02570 0.02802 0.03011 0.03366 Eigenvalues --- 0.03510 0.03673 0.03910 0.04070 0.04124 Eigenvalues --- 0.04275 0.04476 0.04883 0.05604 0.05715 Eigenvalues --- 0.06117 0.06798 0.07035 0.07324 0.07571 Eigenvalues --- 0.07946 0.08408 0.08615 0.09577 0.10428 Eigenvalues --- 0.11232 0.11762 0.14822 0.16000 0.19051 Eigenvalues --- 0.23734 0.27756 0.28199 0.30196 0.31411 Eigenvalues --- 0.31993 0.32238 0.32265 0.32347 0.32841 Eigenvalues --- 0.33301 0.35017 0.35748 0.36556 0.37099 Eigenvalues --- 0.37370 0.39704 0.43533 0.45141 0.54855 Eigenvalues --- 0.69042 1.18338 1.19170 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 0.53785 0.28340 0.27041 -0.22301 0.18296 D42 D39 D30 R6 D60 1 -0.17738 -0.14924 0.14691 -0.13296 0.12828 RFO step: Lambda0=1.406828402D-06 Lambda=-6.02532629D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.06544186 RMS(Int)= 0.00236239 Iteration 2 RMS(Cart)= 0.00292028 RMS(Int)= 0.00054064 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00054063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 0.00002 0.00000 0.00023 0.00023 2.08327 R2 2.63230 -0.00028 0.00000 0.00777 0.00743 2.63973 R3 4.09864 0.00000 0.00000 -0.04425 -0.04402 4.05461 R4 2.81555 0.00029 0.00000 0.01225 0.01218 2.82773 R5 2.08325 -0.00008 0.00000 -0.00084 -0.00084 2.08241 R6 2.63519 -0.00119 0.00000 -0.02098 -0.02091 2.61428 R7 2.81809 -0.00045 0.00000 -0.00932 -0.00935 2.80874 R8 2.07993 0.00004 0.00000 0.00029 0.00039 2.08032 R9 2.64021 -0.00008 0.00000 -0.00152 -0.00129 2.63892 R10 5.87071 -0.00025 0.00000 0.20808 0.20818 6.07888 R11 2.07968 0.00002 0.00000 0.00141 0.00141 2.08109 R12 5.44635 0.00027 0.00000 0.13938 0.13926 5.58561 R13 2.06483 0.00003 0.00000 0.00373 0.00373 2.06856 R14 2.66300 -0.00075 0.00000 -0.01548 -0.01554 2.64746 R15 2.81335 -0.00010 0.00000 0.00477 0.00487 2.81822 R16 2.06560 -0.00002 0.00000 0.00158 0.00158 2.06719 R17 2.81477 -0.00002 0.00000 -0.00150 -0.00159 2.81317 R18 2.30646 0.00002 0.00000 -0.00013 -0.00013 2.30634 R19 2.66324 -0.00016 0.00000 -0.00284 -0.00284 2.66040 R20 2.30649 0.00011 0.00000 0.00002 0.00002 2.30651 R21 2.66215 -0.00012 0.00000 0.00012 0.00005 2.66220 R22 2.12815 0.00002 0.00000 -0.00124 -0.00124 2.12690 R23 2.12112 0.00001 0.00000 0.00081 0.00081 2.12192 R24 2.87789 -0.00009 0.00000 0.00123 0.00110 2.87898 R25 2.12101 0.00000 0.00000 -0.00166 -0.00166 2.11935 R26 2.12797 0.00001 0.00000 0.00179 0.00179 2.12976 A1 2.09413 0.00005 0.00000 -0.00413 -0.00449 2.08964 A2 1.70986 -0.00003 0.00000 0.01470 0.01486 1.72472 A3 2.02946 0.00006 0.00000 -0.00225 -0.00174 2.02773 A4 1.69003 0.00002 0.00000 0.02010 0.01993 1.70996 A5 2.09472 -0.00015 0.00000 -0.00448 -0.00505 2.08967 A6 1.64892 0.00012 0.00000 -0.00685 -0.00689 1.64203 A7 2.09459 -0.00023 0.00000 -0.00105 -0.00032 2.09427 A8 2.02878 -0.00006 0.00000 0.00654 0.00745 2.03623 A9 2.09155 0.00025 0.00000 -0.01327 -0.01514 2.07641 A10 2.10931 -0.00011 0.00000 -0.00153 -0.00161 2.10769 A11 2.06415 -0.00011 0.00000 -0.00912 -0.01013 2.05401 A12 2.09810 0.00022 0.00000 0.01235 0.01338 2.11148 A13 1.20730 0.00006 0.00000 -0.03724 -0.03780 1.16950 A14 2.06266 0.00014 0.00000 0.00711 0.00627 2.06893 A15 2.10696 -0.00006 0.00000 0.00719 0.00776 2.11473 A16 1.28226 0.00023 0.00000 -0.02032 -0.01999 1.26228 A17 2.10070 -0.00006 0.00000 -0.00903 -0.00931 2.09139 A18 1.72826 -0.00011 0.00000 0.02725 0.02678 1.75504 A19 1.55436 -0.00003 0.00000 0.02528 0.02554 1.57990 A20 1.54471 0.00002 0.00000 -0.00706 -0.00644 1.53827 A21 1.87340 0.00011 0.00000 0.00264 0.00251 1.87592 A22 1.74734 -0.00005 0.00000 0.05425 0.05420 1.80154 A23 2.20204 -0.00002 0.00000 0.00931 0.00866 2.21069 A24 2.10502 -0.00006 0.00000 -0.03128 -0.03104 2.07399 A25 1.86786 0.00004 0.00000 -0.00148 -0.00230 1.86556 A26 2.20324 -0.00024 0.00000 -0.02369 -0.02383 2.17941 A27 1.86697 0.00005 0.00000 0.00411 0.00472 1.87168 A28 2.10145 0.00016 0.00000 0.01384 0.01339 2.11484 A29 1.53102 0.00002 0.00000 -0.05113 -0.05125 1.47977 A30 1.58059 -0.00007 0.00000 -0.00143 -0.00100 1.57959 A31 1.61810 0.00007 0.00000 0.07253 0.07178 1.68988 A32 2.35259 -0.00003 0.00000 -0.00134 -0.00167 2.35091 A33 1.90244 0.00008 0.00000 0.00118 0.00178 1.90422 A34 2.02812 -0.00005 0.00000 0.00011 -0.00017 2.02794 A35 1.18640 -0.00008 0.00000 -0.03075 -0.03115 1.15526 A36 1.87397 0.00009 0.00000 0.03003 0.03039 1.90435 A37 1.65436 0.00005 0.00000 -0.00399 -0.00413 1.65023 A38 2.35155 0.00003 0.00000 0.00093 0.00113 2.35268 A39 1.90268 0.00003 0.00000 -0.00033 -0.00049 1.90219 A40 2.02893 -0.00006 0.00000 -0.00058 -0.00063 2.02830 A41 1.88478 -0.00020 0.00000 -0.00341 -0.00372 1.88106 A42 1.87545 0.00009 0.00000 0.00593 0.00668 1.88213 A43 1.92131 0.00006 0.00000 -0.00043 0.00050 1.92181 A44 1.98194 -0.00014 0.00000 0.00327 0.00049 1.98243 A45 1.85750 -0.00004 0.00000 -0.00557 -0.00598 1.85151 A46 1.90331 0.00002 0.00000 0.00255 0.00340 1.90671 A47 1.91959 0.00002 0.00000 -0.00601 -0.00523 1.91436 A48 1.98266 -0.00008 0.00000 -0.00964 -0.01246 1.97020 A49 1.92125 0.00003 0.00000 0.01084 0.01173 1.93298 A50 1.87487 0.00000 0.00000 -0.00554 -0.00473 1.87015 A51 1.91825 0.00005 0.00000 0.00707 0.00795 1.92620 A52 1.90389 0.00003 0.00000 -0.00237 -0.00176 1.90213 A53 1.85822 -0.00002 0.00000 -0.00027 -0.00061 1.85761 D1 0.03143 -0.00004 0.00000 0.00868 0.00869 0.04012 D2 -2.94724 -0.00001 0.00000 -0.00429 -0.00423 -2.95147 D3 1.83463 -0.00004 0.00000 0.03750 0.03751 1.87214 D4 -1.14405 -0.00002 0.00000 0.02453 0.02459 -1.11946 D5 -2.71708 0.00008 0.00000 0.04064 0.04030 -2.67678 D6 0.58744 0.00011 0.00000 0.02767 0.02737 0.61481 D7 -0.93227 0.00003 0.00000 0.05296 0.05292 -0.87935 D8 3.12368 0.00003 0.00000 0.04511 0.04556 -3.11394 D9 1.17690 -0.00003 0.00000 0.02387 0.02431 1.20121 D10 -3.05580 -0.00002 0.00000 0.04911 0.04889 -3.00691 D11 1.00015 -0.00002 0.00000 0.04126 0.04154 1.04168 D12 -0.94664 -0.00008 0.00000 0.02002 0.02028 -0.92635 D13 1.11584 0.00011 0.00000 0.05167 0.05211 1.16795 D14 -1.11140 0.00010 0.00000 0.04382 0.04476 -1.06664 D15 -3.05818 0.00004 0.00000 0.02258 0.02351 -3.03467 D16 -1.21011 0.00006 0.00000 0.11568 0.11548 -1.09463 D17 0.80583 0.00009 0.00000 0.11214 0.11235 0.91819 D18 2.96665 0.00006 0.00000 0.10631 0.10622 3.07287 D19 1.55246 -0.00005 0.00000 0.08448 0.08439 1.63685 D20 -2.71478 -0.00003 0.00000 0.08094 0.08126 -2.63352 D21 -0.55397 -0.00006 0.00000 0.07511 0.07513 -0.47884 D22 -2.97586 0.00002 0.00000 0.10303 0.10259 -2.87327 D23 -0.95992 0.00005 0.00000 0.09949 0.09946 -0.86046 D24 1.20090 0.00002 0.00000 0.09366 0.09333 1.29422 D25 2.95874 -0.00002 0.00000 0.00095 0.00115 2.95989 D26 -0.01179 -0.00011 0.00000 -0.03290 -0.03289 -0.04468 D27 1.36140 0.00003 0.00000 -0.01818 -0.01787 1.34353 D28 -0.58577 -0.00012 0.00000 -0.01950 -0.01895 -0.60472 D29 2.72687 -0.00021 0.00000 -0.05335 -0.05298 2.67389 D30 -2.18312 -0.00007 0.00000 -0.03863 -0.03796 -2.22108 D31 -2.96152 -0.00005 0.00000 0.09767 0.09778 -2.86373 D32 -0.80199 -0.00002 0.00000 0.10825 0.10806 -0.69393 D33 1.21446 -0.00004 0.00000 0.11052 0.11082 1.32529 D34 0.56831 0.00009 0.00000 0.11886 0.11874 0.68705 D35 2.72784 0.00011 0.00000 0.12943 0.12902 2.85685 D36 -1.53890 0.00010 0.00000 0.13171 0.13178 -1.40711 D37 -1.23151 0.00005 0.00000 -0.02098 -0.02011 -1.25162 D38 1.74401 -0.00001 0.00000 -0.00979 -0.00899 1.73501 D39 -0.00411 -0.00010 0.00000 -0.05780 -0.05778 -0.06189 D40 2.96706 -0.00001 0.00000 -0.02243 -0.02250 2.94456 D41 1.32248 0.00010 0.00000 -0.06667 -0.06651 1.25597 D42 -2.98386 -0.00005 0.00000 -0.06936 -0.06928 -3.05315 D43 -0.01269 0.00004 0.00000 -0.03399 -0.03400 -0.04669 D44 -1.65728 0.00015 0.00000 -0.07823 -0.07801 -1.73529 D45 0.25344 0.00000 0.00000 0.04806 0.04704 0.30048 D46 2.60631 -0.00002 0.00000 0.04810 0.04811 2.65442 D47 -1.64767 -0.00007 0.00000 0.05062 0.05155 -1.59612 D48 0.72753 0.00010 0.00000 0.04019 0.03945 0.76699 D49 -1.57607 0.00010 0.00000 0.04882 0.04852 -1.52755 D50 2.62281 0.00012 0.00000 0.04289 0.04242 2.66523 D51 -1.31190 -0.00007 0.00000 0.04021 0.04054 -1.27136 D52 2.66768 -0.00008 0.00000 0.04884 0.04961 2.71728 D53 0.58337 -0.00006 0.00000 0.04291 0.04351 0.62688 D54 2.86618 0.00000 0.00000 0.04292 0.04236 2.90854 D55 0.56257 -0.00001 0.00000 0.05155 0.05142 0.61400 D56 -1.52173 0.00001 0.00000 0.04562 0.04532 -1.47640 D57 1.77997 0.00000 0.00000 -0.06691 -0.06689 1.71308 D58 -1.85731 0.00001 0.00000 -0.07303 -0.07285 -1.93016 D59 0.01356 -0.00010 0.00000 -0.06401 -0.06442 -0.05085 D60 2.65947 -0.00009 0.00000 -0.07013 -0.07037 2.58909 D61 -2.64029 0.00000 0.00000 -0.00535 -0.00549 -2.64578 D62 0.00562 0.00002 0.00000 -0.01147 -0.01145 -0.00583 D63 0.33488 -0.00002 0.00000 -0.02570 -0.02467 0.31021 D64 -1.21022 0.00006 0.00000 0.02706 0.02760 -1.18262 D65 1.94203 0.00006 0.00000 0.03345 0.03375 1.97577 D66 1.98051 -0.00004 0.00000 -0.00814 -0.00819 1.97231 D67 0.43541 0.00004 0.00000 0.04463 0.04408 0.47949 D68 -2.69553 0.00004 0.00000 0.05102 0.05023 -2.64530 D69 -1.61621 -0.00013 0.00000 -0.04987 -0.04917 -1.66538 D70 3.12188 -0.00005 0.00000 0.00290 0.00310 3.12498 D71 -0.00906 -0.00005 0.00000 0.00929 0.00925 0.00019 D72 1.52618 0.00004 0.00000 -0.00548 -0.00584 1.52034 D73 -3.13362 0.00007 0.00000 0.00791 0.00780 -3.12582 D74 -0.00043 0.00002 0.00000 0.01008 0.01011 0.00968 D75 -2.07638 -0.00008 0.00000 -0.02376 -0.02410 -2.10048 D76 -0.45299 -0.00005 0.00000 -0.01037 -0.01047 -0.46346 D77 2.68020 -0.00010 0.00000 -0.00820 -0.00816 2.67204 D78 1.55377 0.00011 0.00000 -0.03212 -0.03257 1.52120 D79 0.00878 0.00006 0.00000 -0.00295 -0.00290 0.00588 D80 -3.12439 0.00006 0.00000 0.00212 0.00198 -3.12241 D81 -1.19795 0.00002 0.00000 0.02966 0.03013 -1.16782 D82 -0.00527 -0.00005 0.00000 -0.00423 -0.00423 -0.00950 D83 3.12967 -0.00009 0.00000 -0.00251 -0.00239 3.12728 D84 -0.01060 0.00007 0.00000 -0.13583 -0.13591 -0.14651 D85 -2.17176 0.00006 0.00000 -0.14847 -0.14827 -2.32003 D86 2.08020 0.00004 0.00000 -0.15078 -0.15103 1.92917 D87 -2.10126 0.00004 0.00000 -0.14726 -0.14712 -2.24838 D88 2.02077 0.00002 0.00000 -0.15990 -0.15948 1.86129 D89 -0.01046 0.00001 0.00000 -0.16221 -0.16224 -0.17270 D90 2.15115 0.00007 0.00000 -0.13863 -0.13892 2.01223 D91 -0.01001 0.00005 0.00000 -0.15126 -0.15128 -0.16129 D92 -2.04124 0.00004 0.00000 -0.15358 -0.15404 -2.19527 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.252942 0.001800 NO RMS Displacement 0.065457 0.001200 NO Predicted change in Energy=-2.312894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464437 -1.162970 1.459198 2 1 0 0.360280 -2.260408 1.449005 3 6 0 0.564808 1.523290 1.134975 4 1 0 0.524791 2.576970 0.814853 5 6 0 -0.488446 -0.382829 2.118507 6 1 0 -1.323250 -0.852697 2.660927 7 6 0 -0.450986 0.997985 1.913471 8 1 0 -1.287097 1.625944 2.258974 9 6 0 -0.157546 -0.754795 -0.553305 10 1 0 0.552538 -1.517055 -0.889409 11 6 0 -0.056787 0.628264 -0.752636 12 1 0 0.783904 1.130245 -1.240373 13 6 0 -1.611743 -1.085015 -0.534484 14 8 0 -2.256900 -2.113779 -0.412252 15 6 0 -1.442690 1.159759 -0.866275 16 8 0 -1.927612 2.264016 -1.053931 17 8 0 -2.354866 0.095964 -0.721623 18 6 0 1.847143 -0.629106 1.253678 19 1 0 2.485699 -0.987572 2.108382 20 1 0 2.296666 -1.069236 0.323591 21 6 0 1.909291 0.891507 1.183688 22 1 0 2.533085 1.216801 0.310274 23 1 0 2.425916 1.280205 2.106829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102416 0.000000 3 C 2.707617 3.802212 0.000000 4 H 3.795521 4.881541 1.101962 0.000000 5 C 1.396887 2.166534 2.389555 3.389185 0.000000 6 H 2.176292 2.506926 3.396853 4.311132 1.100860 7 C 2.390417 3.389839 1.383416 2.156918 1.396457 8 H 3.389034 4.298096 2.168747 2.504570 2.166274 9 C 2.145610 2.558175 2.926048 3.665802 2.717800 10 H 2.376782 2.461242 3.652667 4.434673 3.379005 11 C 2.893510 3.655898 2.179570 2.567628 3.074427 12 H 3.556484 4.348418 2.417595 2.526680 3.897480 13 C 2.879474 3.033917 3.785198 4.449227 2.965337 14 O 3.436865 3.214873 4.856359 5.589877 3.539542 15 C 3.800004 4.506524 2.857832 2.950536 3.492719 16 O 4.876674 5.654162 3.398844 3.099125 4.375083 17 O 3.780128 4.199540 3.742821 4.099826 3.432070 18 C 1.496370 2.215865 2.508243 3.495727 2.502710 19 H 2.130189 2.563648 3.307835 4.268997 3.035021 20 H 2.157650 2.536737 3.221624 4.083589 3.383744 21 C 2.526734 3.521987 1.486323 2.212163 2.871753 22 H 3.355986 4.255440 2.155964 2.477479 3.867580 23 H 3.199364 4.151568 2.113602 2.639143 3.355492 6 7 8 9 10 6 H 0.000000 7 C 2.178201 0.000000 8 H 2.511282 1.101266 0.000000 9 C 3.420488 3.040285 3.853922 0.000000 10 H 4.069992 3.897258 4.814043 1.094634 0.000000 11 C 3.930596 2.720333 3.402766 1.400977 2.234363 12 H 4.857191 3.389569 4.096363 2.216251 2.680467 13 C 3.216807 3.417416 3.906162 1.491338 2.235339 14 O 3.450574 4.284086 4.696967 2.504800 2.911477 15 C 4.062683 2.955780 3.163656 2.327028 3.338682 16 O 4.886647 3.548061 3.434055 3.535107 4.524899 17 O 3.661397 3.373740 3.516380 2.362274 3.329111 18 C 3.475879 2.892084 3.989903 2.701807 2.656553 19 H 3.851181 3.550288 4.592073 3.758391 3.606135 20 H 4.314374 3.788233 4.883959 2.625067 2.171150 21 C 3.959016 2.472818 3.451453 3.162163 3.455384 22 H 4.967868 3.394525 4.307971 3.445643 3.582704 23 H 4.348855 2.897171 3.732177 4.229872 4.506844 11 12 13 14 15 11 C 0.000000 12 H 1.093908 0.000000 13 C 2.323963 3.338380 0.000000 14 O 3.532019 4.522828 1.220461 0.000000 15 C 1.488666 2.257995 2.275450 3.403693 0.000000 16 O 2.503288 2.944914 3.403763 4.436809 1.220553 17 O 2.359126 3.345253 1.407823 2.233444 1.408776 18 C 3.038292 3.232040 3.920366 4.671482 4.303166 19 H 4.154585 4.312240 4.876809 5.487639 5.375114 20 H 3.094917 3.093889 4.001525 4.729429 4.512979 21 C 2.772022 2.683200 4.388215 5.379212 3.938284 22 H 2.860697 2.339151 4.815763 5.878670 4.146601 23 H 3.842574 3.731280 5.373405 6.308222 4.880570 16 17 18 19 20 16 O 0.000000 17 O 2.234597 0.000000 18 C 5.286207 4.699406 0.000000 19 H 6.328535 5.710871 1.125509 0.000000 20 H 5.554517 4.907842 1.122874 1.796630 0.000000 21 C 4.648929 4.737735 1.523492 2.172152 2.175854 22 H 4.780746 5.119878 2.183552 2.845118 2.298268 23 H 5.469140 5.679651 2.169865 2.268565 2.952374 21 22 23 21 C 0.000000 22 H 1.121511 0.000000 23 H 1.127021 1.800865 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 -1.322031 -1.371974 -0.237802 2 1 0 -1.191373 -2.460166 -0.119106 3 6 0 -1.318634 1.334088 -0.329472 4 1 0 -1.143697 2.419327 -0.252180 5 6 0 -0.928525 -0.752640 -1.426446 6 1 0 -0.523479 -1.343839 -2.262097 7 6 0 -0.893622 0.643180 -1.450119 8 1 0 -0.416122 1.164941 -2.294243 9 6 0 0.303644 -0.708989 0.995597 10 1 0 -0.069964 -1.371939 1.782451 11 6 0 0.282835 0.691818 1.002185 12 1 0 -0.158780 1.307041 1.791559 13 6 0 1.509565 -1.120745 0.220806 14 8 0 2.012013 -2.191393 -0.080495 15 6 0 1.475842 1.154362 0.241320 16 8 0 1.943571 2.244746 -0.045108 17 8 0 2.188221 0.030610 -0.221655 18 6 0 -2.371554 -0.735789 0.618290 19 1 0 -3.365643 -1.178821 0.331446 20 1 0 -2.208673 -1.008305 1.695346 21 6 0 -2.437505 0.779675 0.476698 22 1 0 -2.477649 1.264651 1.487130 23 1 0 -3.395147 1.057493 -0.048578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605649 0.8404905 0.6414795 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 467.4180962481 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.009847 -0.006157 -0.002346 Ang= 1.36 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) = -0.504343944640E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.001885871 0.002146875 0.001888364 2 1 0.000258010 0.000264048 -0.000522228 3 6 0.003990844 0.006913906 -0.006775403 4 1 0.000285756 0.000430920 -0.000669026 5 6 0.002104819 -0.002727765 -0.002125243 6 1 -0.000422659 0.000583974 -0.001647667 7 6 -0.009823320 -0.003247863 0.008789877 8 1 -0.000242558 0.000279769 -0.000814823 9 6 -0.001954951 -0.010604905 0.000772774 10 1 0.000842588 0.000754637 0.000065689 11 6 0.004152014 0.007727779 -0.001279120 12 1 -0.000789674 0.001730420 0.001179124 13 6 -0.001255097 -0.001434120 0.001497962 14 8 0.000176759 -0.000011888 0.000079392 15 6 0.000499690 0.001797667 0.001394037 16 8 0.000174605 -0.000104000 -0.000147297 17 8 0.000170017 0.000260602 -0.000027993 18 6 -0.000905999 -0.001539285 -0.000537134 19 1 -0.000613570 0.000394243 0.000451667 20 1 -0.000162551 -0.000350961 0.000126569 21 6 0.001985750 -0.002749709 -0.000772876 22 1 -0.000591741 -0.000630660 -0.000600848 23 1 0.000235399 0.000116316 -0.000325797 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604905 RMS 0.002844408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010340845 RMS 0.001341780 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 26 28 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 --- -0.19849 0.00071 0.00231 0.00554 0.00648 Eigenvalues --- 0.00988 0.01628 0.01696 0.01770 0.02074 Eigenvalues --- 0.02295 0.02726 0.02812 0.03012 0.03364 Eigenvalues --- 0.03503 0.03673 0.03905 0.04083 0.04123 Eigenvalues --- 0.04345 0.04439 0.04892 0.05648 0.05705 Eigenvalues --- 0.06107 0.06815 0.07069 0.07330 0.07609 Eigenvalues --- 0.07946 0.08381 0.08654 0.09553 0.10445 Eigenvalues --- 0.11190 0.11793 0.14754 0.15984 0.18980 Eigenvalues --- 0.23686 0.27764 0.28236 0.30183 0.31286 Eigenvalues --- 0.31994 0.32233 0.32263 0.32348 0.32769 Eigenvalues --- 0.33309 0.34963 0.35766 0.36546 0.37098 Eigenvalues --- 0.37339 0.39742 0.43416 0.45163 0.54871 Eigenvalues --- 0.69099 1.18333 1.19162 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 0.54257 0.27093 0.25229 -0.22158 0.18068 D42 D30 D39 D60 R6 1 -0.17091 0.14306 -0.14292 0.14135 -0.13054 RFO step: Lambda0=2.573237513D-04 Lambda=-1.92837823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02827473 RMS(Int)= 0.00054173 Iteration 2 RMS(Cart)= 0.00063090 RMS(Int)= 0.00014039 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08327 -0.00028 0.00000 0.00002 0.00002 2.08329 R2 2.63973 -0.00066 0.00000 -0.01007 -0.01005 2.62968 R3 4.05461 -0.00133 0.00000 0.03835 0.03846 4.09307 R4 2.82773 -0.00207 0.00000 -0.01185 -0.01187 2.81586 R5 2.08241 0.00060 0.00000 -0.00033 -0.00033 2.08208 R6 2.61428 0.01034 0.00000 0.02352 0.02352 2.63780 R7 2.80874 0.00328 0.00000 0.01187 0.01186 2.82060 R8 2.08032 -0.00025 0.00000 -0.00015 -0.00015 2.08018 R9 2.63892 0.00117 0.00000 0.00162 0.00175 2.64067 R10 6.07888 -0.00059 0.00000 -0.11482 -0.11480 5.96408 R11 2.08109 0.00009 0.00000 -0.00183 -0.00183 2.07926 R12 5.58561 -0.00215 0.00000 -0.04268 -0.04279 5.54282 R13 2.06856 0.00000 0.00000 -0.00269 -0.00269 2.06587 R14 2.64746 0.00876 0.00000 0.01739 0.01742 2.66488 R15 2.81822 0.00041 0.00000 -0.00343 -0.00335 2.81487 R16 2.06719 -0.00034 0.00000 -0.00264 -0.00264 2.06455 R17 2.81317 0.00093 0.00000 -0.00140 -0.00136 2.81181 R18 2.30634 -0.00008 0.00000 -0.00009 -0.00009 2.30625 R19 2.66040 0.00151 0.00000 0.00247 0.00239 2.66279 R20 2.30651 -0.00014 0.00000 0.00009 0.00009 2.30660 R21 2.66220 0.00146 0.00000 0.00050 0.00039 2.66259 R22 2.12690 -0.00013 0.00000 0.00051 0.00051 2.12742 R23 2.12192 -0.00003 0.00000 -0.00010 -0.00010 2.12182 R24 2.87898 0.00038 0.00000 -0.00102 -0.00106 2.87792 R25 2.11935 -0.00004 0.00000 0.00095 0.00095 2.12030 R26 2.12976 -0.00012 0.00000 -0.00157 -0.00157 2.12819 A1 2.08964 -0.00049 0.00000 0.00383 0.00369 2.09333 A2 1.72472 0.00054 0.00000 -0.01076 -0.01085 1.71387 A3 2.02773 -0.00060 0.00000 -0.00420 -0.00421 2.02351 A4 1.70996 0.00000 0.00000 -0.01401 -0.01390 1.69606 A5 2.08967 0.00141 0.00000 0.01117 0.01092 2.10059 A6 1.64203 -0.00128 0.00000 -0.00113 -0.00110 1.64093 A7 2.09427 0.00188 0.00000 0.00249 0.00269 2.09696 A8 2.03623 0.00084 0.00000 -0.00143 -0.00128 2.03495 A9 2.07641 -0.00245 0.00000 0.00641 0.00584 2.08225 A10 2.10769 0.00026 0.00000 -0.00196 -0.00188 2.10581 A11 2.05401 0.00153 0.00000 0.01385 0.01362 2.06764 A12 2.11148 -0.00178 0.00000 -0.01250 -0.01235 2.09913 A13 1.16950 -0.00012 0.00000 0.02322 0.02329 1.19279 A14 2.06893 -0.00165 0.00000 -0.01040 -0.01067 2.05826 A15 2.11473 0.00059 0.00000 -0.00598 -0.00605 2.10867 A16 1.26228 -0.00282 0.00000 -0.00538 -0.00547 1.25681 A17 2.09139 0.00087 0.00000 0.01243 0.01229 2.10368 A18 1.75504 0.00083 0.00000 -0.00982 -0.00972 1.74532 A19 1.57990 0.00051 0.00000 -0.01585 -0.01582 1.56408 A20 1.53827 0.00022 0.00000 0.00790 0.00801 1.54628 A21 1.87592 -0.00128 0.00000 -0.00938 -0.00942 1.86650 A22 1.80154 0.00050 0.00000 -0.02027 -0.02031 1.78124 A23 2.21069 -0.00008 0.00000 -0.01437 -0.01456 2.19613 A24 2.07399 0.00053 0.00000 0.02517 0.02531 2.09929 A25 1.86556 -0.00009 0.00000 0.00073 0.00056 1.86612 A26 2.17941 0.00225 0.00000 0.02742 0.02746 2.20687 A27 1.87168 -0.00142 0.00000 -0.00365 -0.00362 1.86806 A28 2.11484 -0.00076 0.00000 -0.01050 -0.01096 2.10388 A29 1.47977 -0.00038 0.00000 0.02587 0.02587 1.50563 A30 1.57959 0.00040 0.00000 -0.02463 -0.02466 1.55493 A31 1.68988 -0.00014 0.00000 -0.01313 -0.01318 1.67670 A32 2.35091 -0.00015 0.00000 0.00050 0.00052 2.35144 A33 1.90422 -0.00040 0.00000 -0.00153 -0.00142 1.90280 A34 2.02794 0.00055 0.00000 0.00120 0.00100 2.02895 A35 1.15526 0.00015 0.00000 0.01680 0.01686 1.17211 A36 1.90435 0.00007 0.00000 -0.00715 -0.00714 1.89721 A37 1.65023 -0.00078 0.00000 -0.00407 -0.00404 1.64619 A38 2.35268 -0.00049 0.00000 -0.00135 -0.00136 2.35132 A39 1.90219 0.00019 0.00000 0.00079 0.00083 1.90302 A40 2.02830 0.00031 0.00000 0.00053 0.00048 2.02878 A41 1.88106 0.00173 0.00000 0.00371 0.00362 1.88468 A42 1.88213 -0.00046 0.00000 -0.00194 -0.00177 1.88035 A43 1.92181 -0.00043 0.00000 -0.00213 -0.00198 1.91982 A44 1.98243 0.00083 0.00000 -0.00174 -0.00227 1.98016 A45 1.85151 0.00033 0.00000 0.00461 0.00453 1.85605 A46 1.90671 0.00010 0.00000 -0.00146 -0.00133 1.90538 A47 1.91436 -0.00038 0.00000 0.00301 0.00319 1.91755 A48 1.97020 0.00093 0.00000 0.01180 0.01128 1.98147 A49 1.93298 -0.00045 0.00000 -0.00965 -0.00944 1.92354 A50 1.87015 -0.00006 0.00000 0.00162 0.00170 1.87184 A51 1.92620 -0.00033 0.00000 -0.00785 -0.00763 1.91857 A52 1.90213 -0.00045 0.00000 0.00197 0.00201 1.90414 A53 1.85761 0.00032 0.00000 0.00210 0.00204 1.85965 D1 0.04012 -0.00042 0.00000 -0.00489 -0.00491 0.03522 D2 -2.95147 -0.00033 0.00000 0.00068 0.00063 -2.95084 D3 1.87214 0.00008 0.00000 -0.02536 -0.02543 1.84671 D4 -1.11946 0.00017 0.00000 -0.01978 -0.01990 -1.13935 D5 -2.67678 -0.00109 0.00000 -0.03248 -0.03267 -2.70945 D6 0.61481 -0.00100 0.00000 -0.02690 -0.02714 0.58768 D7 -0.87935 -0.00028 0.00000 -0.01868 -0.01869 -0.89804 D8 -3.11394 -0.00001 0.00000 -0.00436 -0.00422 -3.11816 D9 1.20121 0.00037 0.00000 0.00737 0.00734 1.20855 D10 -3.00691 0.00009 0.00000 -0.01608 -0.01624 -3.02315 D11 1.04168 0.00036 0.00000 -0.00177 -0.00176 1.03992 D12 -0.92635 0.00074 0.00000 0.00996 0.00980 -0.91656 D13 1.16795 -0.00108 0.00000 -0.02495 -0.02492 1.14303 D14 -1.06664 -0.00081 0.00000 -0.01063 -0.01044 -1.07708 D15 -3.03467 -0.00044 0.00000 0.00110 0.00111 -3.03356 D16 -1.09463 -0.00061 0.00000 -0.05314 -0.05319 -1.14782 D17 0.91819 -0.00071 0.00000 -0.04987 -0.04983 0.86835 D18 3.07287 -0.00093 0.00000 -0.04881 -0.04881 3.02405 D19 1.63685 0.00005 0.00000 -0.02478 -0.02480 1.61205 D20 -2.63352 -0.00005 0.00000 -0.02150 -0.02144 -2.65497 D21 -0.47884 -0.00028 0.00000 -0.02045 -0.02042 -0.49926 D22 -2.87327 -0.00045 0.00000 -0.03968 -0.03968 -2.91296 D23 -0.86046 -0.00055 0.00000 -0.03640 -0.03633 -0.89679 D24 1.29422 -0.00077 0.00000 -0.03535 -0.03531 1.25891 D25 2.95989 -0.00063 0.00000 -0.00695 -0.00678 2.95311 D26 -0.04468 0.00093 0.00000 0.02518 0.02504 -0.01964 D27 1.34353 -0.00060 0.00000 0.00439 0.00429 1.34782 D28 -0.60472 0.00027 0.00000 0.01240 0.01258 -0.59214 D29 2.67389 0.00183 0.00000 0.04453 0.04441 2.71830 D30 -2.22108 0.00030 0.00000 0.02374 0.02365 -2.19743 D31 -2.86373 -0.00001 0.00000 -0.03797 -0.03804 -2.90178 D32 -0.69393 -0.00009 0.00000 -0.04693 -0.04701 -0.74094 D33 1.32529 0.00003 0.00000 -0.04857 -0.04856 1.27672 D34 0.68705 -0.00116 0.00000 -0.05755 -0.05761 0.62944 D35 2.85685 -0.00125 0.00000 -0.06651 -0.06657 2.79028 D36 -1.40711 -0.00113 0.00000 -0.06815 -0.06813 -1.47524 D37 -1.25162 -0.00049 0.00000 -0.00147 -0.00121 -1.25283 D38 1.73501 -0.00029 0.00000 -0.00492 -0.00459 1.73042 D39 -0.06189 0.00191 0.00000 0.03524 0.03519 -0.02670 D40 2.94456 0.00036 0.00000 0.00210 0.00199 2.94655 D41 1.25597 -0.00096 0.00000 0.02353 0.02357 1.27953 D42 -3.05315 0.00181 0.00000 0.03987 0.03977 -3.01337 D43 -0.04669 0.00026 0.00000 0.00673 0.00657 -0.04012 D44 -1.73529 -0.00106 0.00000 0.02815 0.02814 -1.70714 D45 0.30048 0.00043 0.00000 -0.00823 -0.00820 0.29227 D46 2.65442 0.00027 0.00000 -0.00679 -0.00701 2.64741 D47 -1.59612 0.00087 0.00000 -0.00989 -0.00975 -1.60587 D48 0.76699 -0.00173 0.00000 -0.00747 -0.00760 0.75938 D49 -1.52755 -0.00119 0.00000 -0.00923 -0.00934 -1.53689 D50 2.66523 -0.00120 0.00000 -0.00592 -0.00606 2.65917 D51 -1.27136 0.00036 0.00000 0.00114 0.00123 -1.27013 D52 2.71728 0.00091 0.00000 -0.00063 -0.00051 2.71678 D53 0.62688 0.00090 0.00000 0.00268 0.00277 0.62966 D54 2.90854 -0.00074 0.00000 -0.00690 -0.00692 2.90162 D55 0.61400 -0.00019 0.00000 -0.00866 -0.00865 0.60534 D56 -1.47640 -0.00020 0.00000 -0.00535 -0.00537 -1.48178 D57 1.71308 -0.00027 0.00000 -0.00127 -0.00146 1.71162 D58 -1.93016 -0.00055 0.00000 0.02009 0.02007 -1.91009 D59 -0.05085 0.00053 0.00000 0.00260 0.00221 -0.04865 D60 2.58909 0.00025 0.00000 0.02396 0.02374 2.61283 D61 -2.64578 -0.00030 0.00000 -0.02811 -0.02829 -2.67407 D62 -0.00583 -0.00059 0.00000 -0.00676 -0.00676 -0.01259 D63 0.31021 -0.00040 0.00000 -0.00142 -0.00133 0.30888 D64 -1.18262 -0.00061 0.00000 0.00770 0.00782 -1.17480 D65 1.97577 -0.00066 0.00000 -0.00647 -0.00643 1.96935 D66 1.97231 0.00029 0.00000 0.00345 0.00320 1.97552 D67 0.47949 0.00008 0.00000 0.01258 0.01235 0.49184 D68 -2.64530 0.00004 0.00000 -0.00160 -0.00189 -2.64720 D69 -1.66538 0.00084 0.00000 0.01748 0.01750 -1.64788 D70 3.12498 0.00063 0.00000 0.02661 0.02665 -3.13155 D71 0.00019 0.00059 0.00000 0.01243 0.01240 0.01259 D72 1.52034 -0.00053 0.00000 0.00018 0.00023 1.52057 D73 -3.12582 -0.00010 0.00000 0.00649 0.00659 -3.11923 D74 0.00968 0.00040 0.00000 -0.00099 -0.00099 0.00869 D75 -2.10048 0.00026 0.00000 0.03365 0.03341 -2.06708 D76 -0.46346 0.00069 0.00000 0.03995 0.03976 -0.42370 D77 2.67204 0.00119 0.00000 0.03248 0.03218 2.70422 D78 1.52120 -0.00082 0.00000 0.00989 0.00986 1.53105 D79 0.00588 -0.00033 0.00000 -0.01299 -0.01300 -0.00712 D80 -3.12241 -0.00035 0.00000 -0.02422 -0.02428 3.13649 D81 -1.16782 0.00007 0.00000 -0.00762 -0.00768 -1.17551 D82 -0.00950 -0.00005 0.00000 0.00874 0.00874 -0.00075 D83 3.12728 0.00034 0.00000 0.00282 0.00273 3.13001 D84 -0.14651 0.00003 0.00000 0.05665 0.05670 -0.08982 D85 -2.32003 0.00018 0.00000 0.06662 0.06667 -2.25336 D86 1.92917 0.00024 0.00000 0.06740 0.06738 1.99655 D87 -2.24838 0.00001 0.00000 0.06131 0.06139 -2.18699 D88 1.86129 0.00016 0.00000 0.07128 0.07136 1.93265 D89 -0.17270 0.00022 0.00000 0.07206 0.07207 -0.10063 D90 2.01223 -0.00023 0.00000 0.05491 0.05490 2.06713 D91 -0.16129 -0.00008 0.00000 0.06488 0.06487 -0.09642 D92 -2.19527 -0.00002 0.00000 0.06566 0.06558 -2.12969 Item Value Threshold Converged? Maximum Force 0.010341 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.129996 0.001800 NO RMS Displacement 0.028264 0.001200 NO Predicted change in Energy=-9.445225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466317 -1.166724 1.470454 2 1 0 0.361650 -2.263910 1.446430 3 6 0 0.559016 1.525726 1.136294 4 1 0 0.524146 2.580695 0.820440 5 6 0 -0.500093 -0.390560 2.102973 6 1 0 -1.355131 -0.862668 2.610658 7 6 0 -0.466400 0.994420 1.920303 8 1 0 -1.308946 1.622015 2.247246 9 6 0 -0.144975 -0.753501 -0.565953 10 1 0 0.581230 -1.496450 -0.906199 11 6 0 -0.046744 0.641242 -0.749509 12 1 0 0.782720 1.177576 -1.216329 13 6 0 -1.596777 -1.084638 -0.528295 14 8 0 -2.239937 -2.112108 -0.386660 15 6 0 -1.435419 1.167439 -0.842731 16 8 0 -1.925594 2.271598 -1.017160 17 8 0 -2.342313 0.098040 -0.704296 18 6 0 1.846026 -0.639155 1.274408 19 1 0 2.466101 -0.964577 2.155879 20 1 0 2.312446 -1.111005 0.368574 21 6 0 1.903623 0.878020 1.155305 22 1 0 2.486509 1.167992 0.241483 23 1 0 2.463181 1.296022 2.038747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102428 0.000000 3 C 2.714691 3.807424 0.000000 4 H 3.803815 4.887582 1.101788 0.000000 5 C 1.391567 2.164045 2.393393 3.394453 0.000000 6 H 2.170297 2.503246 3.397372 4.311996 1.100782 7 C 2.396429 3.395134 1.395863 2.169596 1.397381 8 H 3.395884 4.304951 2.175493 2.512980 2.173825 9 C 2.165960 2.566649 2.930550 3.672420 2.716800 10 H 2.402166 2.484365 3.647714 4.428052 3.383396 11 C 2.908644 3.664538 2.169219 2.559713 3.067050 12 H 3.579756 4.371659 2.388742 2.486771 3.888756 13 C 2.873689 3.020870 3.772571 4.444329 2.933944 14 O 3.415616 3.186145 4.836048 5.578498 3.491283 15 C 3.796806 4.499319 2.832433 2.933142 3.461122 16 O 4.871500 5.645493 3.371494 3.077911 4.342161 17 O 3.770618 4.185193 3.720721 4.087172 3.393120 18 C 1.490088 2.207440 2.522336 3.510111 2.500519 19 H 2.123631 2.572994 3.298202 4.257175 3.021689 20 H 2.150683 2.509296 3.258261 4.126845 3.381946 21 C 2.519156 3.512001 1.492600 2.216798 2.878406 22 H 3.323018 4.212466 2.154969 2.486321 3.848899 23 H 3.221109 4.176169 2.119677 2.625740 3.410231 6 7 8 9 10 6 H 0.000000 7 C 2.171454 0.000000 8 H 2.511543 1.100296 0.000000 9 C 3.401066 3.056143 3.861605 0.000000 10 H 4.064413 3.910381 4.820975 1.093212 0.000000 11 C 3.906961 2.725572 3.396412 1.410196 2.233524 12 H 4.835166 3.381169 4.070497 2.238898 2.699480 13 C 3.156055 3.405270 3.887472 1.489563 2.248580 14 O 3.365693 4.256528 4.663462 2.503363 2.933929 15 C 4.006704 2.933137 3.125795 2.330636 3.341737 16 O 4.828055 3.519818 3.385049 3.539127 4.527103 17 O 3.589764 3.348293 3.478785 2.360626 3.336205 18 C 3.476051 2.903973 4.001643 2.713685 2.662651 19 H 3.849549 3.534505 4.577094 3.777649 3.634824 20 H 4.305779 3.816106 4.910528 2.653312 2.184198 21 C 3.970834 2.493146 3.473682 3.133902 3.411250 22 H 4.949220 3.401211 4.316794 3.356903 3.470809 23 H 4.423408 2.947445 3.791924 4.217521 4.473516 11 12 13 14 15 11 C 0.000000 12 H 1.092513 0.000000 13 C 2.330278 3.354550 0.000000 14 O 3.538742 4.543878 1.220414 0.000000 15 C 1.487948 2.249404 2.279640 3.407445 0.000000 16 O 2.501954 2.927715 3.407555 4.439957 1.220600 17 O 2.359396 3.345655 1.409088 2.235202 1.408984 18 C 3.052578 3.261119 3.911659 4.650143 4.302782 19 H 4.163451 4.335247 4.870952 5.470660 5.362742 20 H 3.144242 3.176410 4.010871 4.721946 4.550281 21 C 2.736478 2.640228 4.351934 5.337379 3.901937 22 H 2.770722 2.242365 4.726534 5.787306 4.069034 23 H 3.808258 3.665173 5.361017 6.294225 4.849590 16 17 18 19 20 16 O 0.000000 17 O 2.235149 0.000000 18 C 5.286669 4.690512 0.000000 19 H 6.310941 5.694787 1.125781 0.000000 20 H 5.596717 4.927435 1.122821 1.799864 0.000000 21 C 4.617853 4.700474 1.522932 2.170873 2.177683 22 H 4.718981 5.035555 2.177827 2.865864 2.289165 23 H 5.436143 5.661467 2.170254 2.263633 2.933595 21 22 23 21 C 0.000000 22 H 1.122012 0.000000 23 H 1.126188 1.801970 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 -1.333713 -1.364521 -0.253721 2 1 0 -1.205187 -2.451890 -0.125435 3 6 0 -1.294656 1.348627 -0.336498 4 1 0 -1.117627 2.433151 -0.256462 5 6 0 -0.900215 -0.747115 -1.423059 6 1 0 -0.458169 -1.338634 -2.239405 7 6 0 -0.862510 0.649142 -1.464507 8 1 0 -0.358874 1.170388 -2.292338 9 6 0 0.292982 -0.709161 1.017401 10 1 0 -0.103533 -1.349850 1.809491 11 6 0 0.277237 0.700931 1.010779 12 1 0 -0.167830 1.348571 1.769767 13 6 0 1.488407 -1.133051 0.236329 14 8 0 1.971318 -2.208667 -0.078728 15 6 0 1.470704 1.146512 0.241959 16 8 0 1.946867 2.231146 -0.052494 17 8 0 2.175873 0.013310 -0.209511 18 6 0 -2.386407 -0.728862 0.587785 19 1 0 -3.382506 -1.134971 0.255751 20 1 0 -2.260257 -1.038727 1.659604 21 6 0 -2.407213 0.790610 0.487328 22 1 0 -2.393061 1.241969 1.514454 23 1 0 -3.373120 1.115005 0.007649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552778 0.8495433 0.6466361 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 467.8971947643 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000003 0.002810 0.004030 Ang= 0.56 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) = -0.512437003232E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.000515824 -0.001161781 -0.000487394 2 1 -0.000267438 -0.000074399 -0.000064869 3 6 -0.001368999 -0.002244114 0.002159715 4 1 0.000140528 0.000013604 0.000171531 5 6 -0.001131030 0.000357375 0.000987819 6 1 -0.000448026 -0.000031821 -0.000775550 7 6 0.003129021 0.001073012 -0.002987429 8 1 0.000143826 -0.000086781 0.000225329 9 6 0.000551529 0.002887968 -0.001138922 10 1 -0.000032449 -0.000308105 0.000737079 11 6 -0.000243108 -0.001879059 0.000857164 12 1 0.000093902 -0.000474099 -0.000717105 13 6 0.000152118 0.000260736 0.000914331 14 8 -0.000065129 0.000068712 -0.000477223 15 6 -0.000212021 -0.000065240 0.000128086 16 8 -0.000113934 0.000030141 0.000100781 17 8 -0.000043622 -0.000151119 0.000486305 18 6 0.000313747 0.000774182 -0.000084656 19 1 -0.000167855 0.000191505 0.000184662 20 1 0.000296813 -0.000112215 0.000205283 21 6 -0.001244223 0.000865649 -0.000247728 22 1 -0.000093827 0.000013379 -0.000070785 23 1 0.000094353 0.000052467 -0.000106425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129021 RMS 0.000910495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203571 RMS 0.000379322 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 26 28 29 33 34 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 --- -0.19845 -0.00183 0.00415 0.00529 0.00757 Eigenvalues --- 0.01045 0.01631 0.01702 0.01766 0.02080 Eigenvalues --- 0.02291 0.02737 0.02897 0.03012 0.03370 Eigenvalues --- 0.03546 0.03673 0.03917 0.04074 0.04125 Eigenvalues --- 0.04350 0.04438 0.04915 0.05630 0.05709 Eigenvalues --- 0.06120 0.06844 0.07070 0.07343 0.07630 Eigenvalues --- 0.07945 0.08382 0.08635 0.09577 0.10477 Eigenvalues --- 0.11217 0.11850 0.14814 0.15999 0.19013 Eigenvalues --- 0.23722 0.27869 0.28356 0.30190 0.31406 Eigenvalues --- 0.32043 0.32236 0.32265 0.32348 0.32824 Eigenvalues --- 0.33310 0.34989 0.35895 0.36550 0.37106 Eigenvalues --- 0.37482 0.39792 0.43524 0.45345 0.54912 Eigenvalues --- 0.69230 1.18335 1.19167 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 0.54197 0.27227 0.26957 -0.22056 0.18189 D42 D30 D39 D60 R6 1 -0.16880 0.14950 -0.14173 0.13282 -0.13051 RFO step: Lambda0=6.120833059D-06 Lambda=-2.10576155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06030027 RMS(Int)= 0.00240437 Iteration 2 RMS(Cart)= 0.00281808 RMS(Int)= 0.00065282 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00065281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 0.00010 0.00000 0.00001 0.00001 2.08330 R2 2.62968 0.00061 0.00000 0.00891 0.00857 2.63825 R3 4.09307 -0.00002 0.00000 -0.03352 -0.03384 4.05923 R4 2.81586 0.00045 0.00000 0.00888 0.00853 2.82438 R5 2.08208 -0.00004 0.00000 0.00307 0.00307 2.08515 R6 2.63780 -0.00320 0.00000 -0.02643 -0.02610 2.61170 R7 2.82060 -0.00145 0.00000 -0.01633 -0.01623 2.80438 R8 2.08018 0.00007 0.00000 -0.00022 -0.00007 2.08011 R9 2.64067 -0.00013 0.00000 0.00041 0.00091 2.64157 R10 5.96408 -0.00048 0.00000 -0.11144 -0.11128 5.85280 R11 2.07926 -0.00009 0.00000 0.00186 0.00186 2.08112 R12 5.54282 -0.00030 0.00000 -0.04168 -0.04135 5.50147 R13 2.06587 -0.00004 0.00000 0.00100 0.00100 2.06687 R14 2.66488 -0.00208 0.00000 -0.01528 -0.01581 2.64907 R15 2.81487 0.00024 0.00000 0.00357 0.00344 2.81830 R16 2.06455 0.00014 0.00000 0.00283 0.00283 2.06738 R17 2.81181 0.00022 0.00000 0.00718 0.00676 2.81858 R18 2.30625 -0.00008 0.00000 0.00005 0.00005 2.30630 R19 2.66279 -0.00029 0.00000 -0.00090 -0.00056 2.66223 R20 2.30660 0.00006 0.00000 -0.00077 -0.00077 2.30583 R21 2.66259 -0.00024 0.00000 -0.00156 -0.00132 2.66127 R22 2.12742 0.00000 0.00000 0.00111 0.00111 2.12853 R23 2.12182 0.00000 0.00000 -0.00214 -0.00214 2.11968 R24 2.87792 -0.00018 0.00000 0.00029 -0.00003 2.87789 R25 2.12030 0.00001 0.00000 0.00179 0.00179 2.12209 R26 2.12819 -0.00002 0.00000 0.00006 0.00006 2.12825 A1 2.09333 -0.00002 0.00000 -0.00338 -0.00336 2.08998 A2 1.71387 0.00003 0.00000 0.00084 0.00100 1.71487 A3 2.02351 0.00041 0.00000 0.01810 0.01865 2.04216 A4 1.69606 -0.00008 0.00000 0.00026 -0.00024 1.69582 A5 2.10059 -0.00036 0.00000 -0.02313 -0.02386 2.07673 A6 1.64093 -0.00001 0.00000 0.02111 0.02118 1.66211 A7 2.09696 -0.00030 0.00000 0.00217 0.00288 2.09985 A8 2.03495 -0.00050 0.00000 -0.01967 -0.01867 2.01628 A9 2.08225 0.00076 0.00000 0.02323 0.02142 2.10367 A10 2.10581 0.00014 0.00000 0.01289 0.01255 2.11837 A11 2.06764 -0.00055 0.00000 -0.01433 -0.01530 2.05234 A12 2.09913 0.00039 0.00000 -0.00129 -0.00020 2.09893 A13 1.19279 0.00000 0.00000 0.01610 0.01525 1.20805 A14 2.05826 0.00050 0.00000 0.01910 0.01864 2.07690 A15 2.10867 -0.00019 0.00000 0.00497 0.00517 2.11384 A16 1.25681 0.00035 0.00000 0.03269 0.03326 1.29007 A17 2.10368 -0.00029 0.00000 -0.02182 -0.02164 2.08204 A18 1.74532 -0.00005 0.00000 -0.02103 -0.02212 1.72321 A19 1.56408 -0.00013 0.00000 0.00525 0.00548 1.56956 A20 1.54628 -0.00020 0.00000 0.00994 0.01005 1.55633 A21 1.86650 0.00035 0.00000 0.02782 0.02749 1.89399 A22 1.78124 -0.00023 0.00000 -0.03876 -0.03912 1.74212 A23 2.19613 0.00003 0.00000 0.00214 0.00169 2.19782 A24 2.09929 -0.00002 0.00000 -0.00259 -0.00209 2.09720 A25 1.86612 0.00003 0.00000 -0.00098 -0.00086 1.86526 A26 2.20687 -0.00057 0.00000 -0.01072 -0.01074 2.19613 A27 1.86806 0.00035 0.00000 0.00439 0.00451 1.87258 A28 2.10388 0.00018 0.00000 0.00013 0.00011 2.10400 A29 1.50563 0.00026 0.00000 0.02668 0.02616 1.53179 A30 1.55493 -0.00005 0.00000 -0.00866 -0.00801 1.54692 A31 1.67670 -0.00012 0.00000 -0.03272 -0.03334 1.64336 A32 2.35144 0.00015 0.00000 0.00130 0.00143 2.35287 A33 1.90280 0.00007 0.00000 0.00108 0.00093 1.90373 A34 2.02895 -0.00022 0.00000 -0.00236 -0.00239 2.02656 A35 1.17211 0.00002 0.00000 -0.00539 -0.00603 1.16608 A36 1.89721 -0.00001 0.00000 -0.01108 -0.01041 1.88680 A37 1.64619 0.00004 0.00000 0.02021 0.01980 1.66598 A38 2.35132 0.00014 0.00000 0.00188 0.00173 2.35305 A39 1.90302 -0.00013 0.00000 -0.00360 -0.00365 1.89937 A40 2.02878 -0.00001 0.00000 0.00171 0.00191 2.03069 A41 1.88468 -0.00032 0.00000 -0.00078 -0.00103 1.88365 A42 1.88035 0.00020 0.00000 -0.01404 -0.01305 1.86730 A43 1.91982 0.00008 0.00000 0.00440 0.00580 1.92562 A44 1.98016 -0.00036 0.00000 0.00815 0.00416 1.98432 A45 1.85605 -0.00007 0.00000 0.00484 0.00427 1.86032 A46 1.90538 0.00000 0.00000 -0.00493 -0.00364 1.90174 A47 1.91755 0.00016 0.00000 0.00101 0.00202 1.91957 A48 1.98147 0.00004 0.00000 0.00124 -0.00220 1.97928 A49 1.92354 0.00011 0.00000 -0.00275 -0.00180 1.92173 A50 1.87184 -0.00018 0.00000 0.00744 0.00864 1.88048 A51 1.91857 -0.00003 0.00000 0.00105 0.00195 1.92052 A52 1.90414 0.00007 0.00000 -0.00188 -0.00087 1.90327 A53 1.85965 -0.00001 0.00000 -0.00541 -0.00585 1.85380 D1 0.03522 0.00002 0.00000 -0.01700 -0.01691 0.01831 D2 -2.95084 0.00005 0.00000 0.00306 0.00332 -2.94753 D3 1.84671 0.00000 0.00000 -0.01676 -0.01678 1.82993 D4 -1.13935 0.00003 0.00000 0.00330 0.00344 -1.13591 D5 -2.70945 -0.00014 0.00000 0.00321 0.00259 -2.70686 D6 0.58768 -0.00011 0.00000 0.02328 0.02281 0.61049 D7 -0.89804 0.00002 0.00000 -0.04429 -0.04415 -0.94219 D8 -3.11816 -0.00001 0.00000 -0.05576 -0.05595 3.10908 D9 1.20855 -0.00007 0.00000 -0.04844 -0.04773 1.16082 D10 -3.02315 0.00005 0.00000 -0.04104 -0.04084 -3.06399 D11 1.03992 0.00003 0.00000 -0.05252 -0.05264 0.98728 D12 -0.91656 -0.00003 0.00000 -0.04519 -0.04443 -0.96098 D13 1.14303 0.00044 0.00000 -0.02150 -0.02053 1.12250 D14 -1.07708 0.00041 0.00000 -0.03297 -0.03233 -1.10941 D15 -3.03356 0.00035 0.00000 -0.02565 -0.02411 -3.05767 D16 -1.14782 -0.00011 0.00000 -0.10668 -0.10683 -1.25464 D17 0.86835 -0.00003 0.00000 -0.10641 -0.10600 0.76236 D18 3.02405 -0.00002 0.00000 -0.09584 -0.09581 2.92824 D19 1.61205 -0.00004 0.00000 -0.13036 -0.13027 1.48178 D20 -2.65497 0.00004 0.00000 -0.13009 -0.12944 -2.78440 D21 -0.49926 0.00005 0.00000 -0.11951 -0.11926 -0.61852 D22 -2.91296 -0.00020 0.00000 -0.12141 -0.12252 -3.03548 D23 -0.89679 -0.00013 0.00000 -0.12114 -0.12169 -1.01848 D24 1.25891 -0.00012 0.00000 -0.11057 -0.11151 1.14740 D25 2.95311 0.00005 0.00000 0.01368 0.01403 2.96714 D26 -0.01964 -0.00009 0.00000 0.00082 0.00081 -0.01883 D27 1.34782 0.00008 0.00000 0.02723 0.02769 1.37551 D28 -0.59214 -0.00018 0.00000 0.02523 0.02606 -0.56609 D29 2.71830 -0.00032 0.00000 0.01237 0.01283 2.73113 D30 -2.19743 -0.00015 0.00000 0.03877 0.03971 -2.15772 D31 -2.90178 -0.00010 0.00000 -0.10741 -0.10703 -3.00881 D32 -0.74094 -0.00003 0.00000 -0.10724 -0.10747 -0.84840 D33 1.27672 -0.00008 0.00000 -0.11094 -0.11054 1.16618 D34 0.62944 0.00009 0.00000 -0.12307 -0.12286 0.50658 D35 2.79028 0.00016 0.00000 -0.12290 -0.12330 2.66699 D36 -1.47524 0.00011 0.00000 -0.12660 -0.12637 -1.60161 D37 -1.25283 0.00007 0.00000 0.03743 0.03798 -1.21486 D38 1.73042 -0.00004 0.00000 0.01588 0.01593 1.74635 D39 -0.02670 -0.00006 0.00000 0.01673 0.01670 -0.01000 D40 2.94655 0.00008 0.00000 0.03225 0.03230 2.97885 D41 1.27953 0.00033 0.00000 0.04396 0.04369 1.32322 D42 -3.01337 -0.00001 0.00000 0.03541 0.03549 -2.97789 D43 -0.04012 0.00013 0.00000 0.05092 0.05109 0.01097 D44 -1.70714 0.00038 0.00000 0.06263 0.06248 -1.64467 D45 0.29227 -0.00020 0.00000 -0.05671 -0.05711 0.23517 D46 2.64741 -0.00007 0.00000 -0.05681 -0.05702 2.59039 D47 -1.60587 -0.00030 0.00000 -0.06128 -0.06087 -1.66674 D48 0.75938 0.00039 0.00000 -0.03226 -0.03301 0.72637 D49 -1.53689 0.00024 0.00000 -0.03678 -0.03733 -1.57422 D50 2.65917 0.00024 0.00000 -0.04430 -0.04497 2.61421 D51 -1.27013 -0.00016 0.00000 -0.05932 -0.05922 -1.32935 D52 2.71678 -0.00032 0.00000 -0.06385 -0.06354 2.65324 D53 0.62966 -0.00032 0.00000 -0.07136 -0.07118 0.55848 D54 2.90162 0.00016 0.00000 -0.03605 -0.03620 2.86542 D55 0.60534 0.00000 0.00000 -0.04058 -0.04052 0.56483 D56 -1.48178 0.00000 0.00000 -0.04810 -0.04816 -1.52993 D57 1.71162 0.00022 0.00000 0.05642 0.05673 1.76835 D58 -1.91009 0.00022 0.00000 0.04403 0.04476 -1.86533 D59 -0.04865 0.00019 0.00000 0.02033 0.02043 -0.02821 D60 2.61283 0.00019 0.00000 0.00794 0.00846 2.62130 D61 -2.67407 0.00012 0.00000 0.02409 0.02369 -2.65038 D62 -0.01259 0.00012 0.00000 0.01170 0.01171 -0.00087 D63 0.30888 0.00019 0.00000 0.03927 0.03959 0.34847 D64 -1.17480 0.00002 0.00000 0.02506 0.02497 -1.14983 D65 1.96935 0.00014 0.00000 0.01369 0.01323 1.98258 D66 1.97552 -0.00019 0.00000 0.02687 0.02741 2.00293 D67 0.49184 -0.00036 0.00000 0.01265 0.01279 0.50463 D68 -2.64720 -0.00024 0.00000 0.00128 0.00105 -2.64615 D69 -1.64788 -0.00011 0.00000 0.02500 0.02570 -1.62218 D70 -3.13155 -0.00028 0.00000 0.01079 0.01107 -3.12048 D71 0.01259 -0.00016 0.00000 -0.00058 -0.00066 0.01193 D72 1.52057 0.00006 0.00000 0.00359 0.00297 1.52354 D73 -3.11923 0.00001 0.00000 -0.01833 -0.01865 -3.13788 D74 0.00869 -0.00004 0.00000 -0.01918 -0.01913 -0.01044 D75 -2.06708 -0.00019 0.00000 -0.01161 -0.01193 -2.07901 D76 -0.42370 -0.00024 0.00000 -0.03353 -0.03354 -0.45724 D77 2.70422 -0.00030 0.00000 -0.03438 -0.03403 2.67019 D78 1.53105 0.00037 0.00000 0.00581 0.00503 1.53609 D79 -0.00712 0.00013 0.00000 -0.01145 -0.01136 -0.01848 D80 3.13649 0.00023 0.00000 -0.02046 -0.02063 3.11586 D81 -1.17551 -0.00009 0.00000 0.01738 0.01819 -1.15732 D82 -0.00075 -0.00005 0.00000 0.01881 0.01864 0.01788 D83 3.13001 -0.00010 0.00000 0.01815 0.01826 -3.13492 D84 -0.08982 0.00031 0.00000 0.15923 0.15883 0.06901 D85 -2.25336 0.00016 0.00000 0.16113 0.16130 -2.09207 D86 1.99655 0.00015 0.00000 0.16814 0.16775 2.16429 D87 -2.18699 0.00029 0.00000 0.17521 0.17523 -2.01177 D88 1.93265 0.00013 0.00000 0.17711 0.17770 2.11034 D89 -0.10063 0.00013 0.00000 0.18412 0.18415 0.08352 D90 2.06713 0.00028 0.00000 0.17164 0.17103 2.23816 D91 -0.09642 0.00012 0.00000 0.17354 0.17350 0.07709 D92 -2.12969 0.00012 0.00000 0.18055 0.17996 -1.94974 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.259646 0.001800 NO RMS Displacement 0.060368 0.001200 NO Predicted change in Energy=-1.174077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443487 -1.176962 1.445830 2 1 0 0.314793 -2.270817 1.398118 3 6 0 0.581174 1.517531 1.145992 4 1 0 0.574389 2.583708 0.861836 5 6 0 -0.523072 -0.392691 2.078118 6 1 0 -1.409503 -0.844598 2.548930 7 6 0 -0.443852 0.992786 1.910215 8 1 0 -1.272412 1.626573 2.263228 9 6 0 -0.114920 -0.712256 -0.575647 10 1 0 0.632077 -1.428377 -0.929811 11 6 0 -0.065015 0.678679 -0.742767 12 1 0 0.740791 1.236811 -1.228588 13 6 0 -1.556607 -1.091852 -0.534844 14 8 0 -2.166531 -2.139329 -0.392503 15 6 0 -1.472440 1.168169 -0.807624 16 8 0 -1.997513 2.261060 -0.944568 17 8 0 -2.342414 0.066700 -0.692828 18 6 0 1.837648 -0.651748 1.326279 19 1 0 2.368668 -0.906224 2.286471 20 1 0 2.386040 -1.185177 0.505973 21 6 0 1.907737 0.853514 1.105954 22 1 0 2.421806 1.076411 0.132769 23 1 0 2.546303 1.313577 1.911528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102432 0.000000 3 C 2.714618 3.806061 0.000000 4 H 3.807994 4.890950 1.103415 0.000000 5 C 1.396103 2.166050 2.395238 3.397457 0.000000 6 H 2.181941 2.516280 3.392739 4.305275 1.100747 7 C 2.389734 3.389526 1.382053 2.160312 1.397860 8 H 3.387072 4.296194 2.167000 2.508123 2.161760 9 C 2.148055 2.551375 2.901815 3.661267 2.703919 10 H 2.396341 2.495923 3.604153 4.394332 3.384472 11 C 2.914093 3.664310 2.165327 2.571521 3.052056 12 H 3.614858 4.402784 2.396437 2.492327 3.897041 13 C 2.816148 2.937420 3.768845 4.472315 2.895616 14 O 3.334338 3.062774 4.825916 5.602953 3.443206 15 C 3.774715 4.459387 2.855871 2.996725 3.415420 16 O 4.846904 5.601147 3.401896 3.159411 4.284041 17 O 3.725828 4.110570 3.746135 4.154521 3.346519 18 C 1.494599 2.223877 2.513365 3.504241 2.491058 19 H 2.118088 2.621009 3.220313 4.174763 2.944365 20 H 2.157988 2.502919 3.312370 4.196809 3.400383 21 C 2.526337 3.519130 1.484012 2.197949 2.899476 22 H 3.273464 4.152655 2.146890 2.493277 3.822951 23 H 3.292643 4.253364 2.118815 2.569734 3.515703 6 7 8 9 10 6 H 0.000000 7 C 2.171731 0.000000 8 H 2.491406 1.101280 0.000000 9 C 3.384737 3.032305 3.856050 0.000000 10 H 4.075597 3.883993 4.811996 1.093740 0.000000 11 C 3.868242 2.698239 3.375251 1.401827 2.227243 12 H 4.819302 3.363780 4.049405 2.226530 2.684085 13 C 3.097166 3.400331 3.911497 1.491382 2.249353 14 O 3.301734 4.252091 4.694078 2.505831 2.937067 15 C 3.914288 2.911255 3.111315 2.330810 3.344545 16 O 4.711199 3.488864 3.349373 3.538484 4.530663 17 O 3.494250 3.352314 3.509470 2.362675 3.337516 18 C 3.475062 2.872406 3.967505 2.726445 2.673292 19 H 3.787778 3.414392 4.435433 3.794410 3.692271 20 H 4.323866 3.837148 4.937424 2.765566 2.279694 21 C 3.996229 2.489217 3.471348 3.061137 3.313409 22 H 4.920065 3.373174 4.299859 3.183734 3.256711 23 H 4.551088 3.007314 3.847629 4.167991 4.388141 11 12 13 14 15 11 C 0.000000 12 H 1.094009 0.000000 13 C 2.324405 3.343948 0.000000 14 O 3.532736 4.533197 1.220441 0.000000 15 C 1.491527 2.253956 2.277979 3.404942 0.000000 16 O 2.505833 2.937356 3.406507 4.438104 1.220191 17 O 2.358719 3.341010 1.408792 2.233314 1.408285 18 C 3.109841 3.361115 3.895951 4.604406 4.338470 19 H 4.196548 4.426988 4.837567 5.409758 5.350761 20 H 3.322797 3.403170 4.078783 4.737464 4.706553 21 C 2.709260 2.637947 4.298645 5.272774 3.896972 22 H 2.666277 2.169063 4.579830 5.627586 4.007233 23 H 3.777216 3.622996 5.348336 6.280281 4.854404 16 17 18 19 20 16 O 0.000000 17 O 2.235519 0.000000 18 C 5.324439 4.697432 0.000000 19 H 6.287673 5.658365 1.126370 0.000000 20 H 5.761610 5.036129 1.121687 1.802301 0.000000 21 C 4.629989 4.681717 1.522916 2.168584 2.178305 22 H 4.700471 4.939526 2.179964 2.927814 2.292453 23 H 5.449888 5.677757 2.169612 2.258241 2.871418 21 22 23 21 C 0.000000 22 H 1.122960 0.000000 23 H 1.126221 1.798814 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 -1.306169 -1.351581 -0.283318 2 1 0 -1.154007 -2.437836 -0.172618 3 6 0 -1.302165 1.362919 -0.308324 4 1 0 -1.158586 2.452932 -0.214623 5 6 0 -0.858091 -0.703235 -1.435697 6 1 0 -0.367639 -1.257011 -2.250825 7 6 0 -0.855544 0.694619 -1.432591 8 1 0 -0.367132 1.234382 -2.258985 9 6 0 0.261532 -0.685591 1.025464 10 1 0 -0.156675 -1.311497 1.818944 11 6 0 0.288066 0.715913 1.011217 12 1 0 -0.128538 1.372172 1.781036 13 6 0 1.450808 -1.148884 0.253970 14 8 0 1.900269 -2.238867 -0.061303 15 6 0 1.492026 1.128631 0.233529 16 8 0 1.987711 2.198332 -0.080955 17 8 0 2.174906 -0.026472 -0.193879 18 6 0 -2.414973 -0.737387 0.508608 19 1 0 -3.381251 -1.072038 0.036354 20 1 0 -2.414560 -1.138810 1.556005 21 6 0 -2.378057 0.784859 0.534644 22 1 0 -2.277829 1.149277 1.592090 23 1 0 -3.361467 1.182907 0.156705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599931 0.8573728 0.6505086 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 468.6683494528 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004898 0.002659 0.005903 Ang= -0.93 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) = -0.509987258903E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.000161487 0.002474424 0.001816307 2 1 0.001021898 0.000365357 -0.000247504 3 6 0.004044964 0.007357025 -0.006230468 4 1 -0.001038103 0.000041048 -0.000150998 5 6 0.001880239 -0.000874644 -0.002895040 6 1 0.000673896 -0.000403874 -0.000456179 7 6 -0.009804719 -0.003130075 0.009032038 8 1 0.000040573 0.001013768 -0.000513745 9 6 -0.002197714 -0.007755517 -0.000988330 10 1 0.000274727 -0.000119627 0.000768278 11 6 0.000515769 0.007950410 -0.001417497 12 1 -0.001004965 0.000455295 -0.000124165 13 6 -0.000257011 -0.000621421 0.001110369 14 8 0.000126267 -0.000426612 -0.000905255 15 6 0.002080472 -0.000685770 -0.000455725 16 8 -0.000072235 0.000144314 -0.000067490 17 8 -0.000106800 0.000121042 0.000929700 18 6 -0.001428628 -0.002293707 0.000415664 19 1 0.000294457 -0.000180629 -0.000217531 20 1 -0.000411882 -0.000078393 -0.000234220 21 6 0.004787267 -0.003062831 0.000487369 22 1 0.000397364 -0.000188034 0.000129681 23 1 0.000022678 -0.000101548 0.000214740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804719 RMS 0.002708174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009883105 RMS 0.001187922 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 30 31 32 33 34 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 --- -0.19836 -0.00054 0.00141 0.00437 0.00741 Eigenvalues --- 0.01028 0.01627 0.01694 0.01768 0.02082 Eigenvalues --- 0.02291 0.02738 0.02923 0.03020 0.03386 Eigenvalues --- 0.03609 0.03670 0.03935 0.04081 0.04125 Eigenvalues --- 0.04338 0.04381 0.04939 0.05660 0.05772 Eigenvalues --- 0.06109 0.06862 0.07041 0.07325 0.07634 Eigenvalues --- 0.07946 0.08327 0.08643 0.09627 0.10494 Eigenvalues --- 0.11275 0.11917 0.14861 0.16030 0.19039 Eigenvalues --- 0.23733 0.27911 0.28529 0.30191 0.31503 Eigenvalues --- 0.32096 0.32238 0.32266 0.32350 0.32859 Eigenvalues --- 0.33312 0.35030 0.36026 0.36553 0.37123 Eigenvalues --- 0.37590 0.39800 0.43530 0.45486 0.54920 Eigenvalues --- 0.69339 1.18336 1.19168 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 -0.54076 -0.27046 -0.26739 0.22343 -0.18565 D42 D30 D39 R6 D60 1 0.16998 -0.14692 0.14342 0.13509 -0.13265 RFO step: Lambda0=1.342242849D-05 Lambda=-9.61429865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05273850 RMS(Int)= 0.00174371 Iteration 2 RMS(Cart)= 0.00193703 RMS(Int)= 0.00061707 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00061707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08330 -0.00047 0.00000 -0.00029 -0.00029 2.08301 R2 2.63825 -0.00053 0.00000 -0.00786 -0.00862 2.62963 R3 4.05923 0.00103 0.00000 0.07619 0.07612 4.13536 R4 2.82438 -0.00142 0.00000 -0.00454 -0.00470 2.81968 R5 2.08515 0.00008 0.00000 0.00003 0.00003 2.08518 R6 2.61170 0.00988 0.00000 0.00615 0.00632 2.61803 R7 2.80438 0.00585 0.00000 0.00447 0.00473 2.80910 R8 2.08011 0.00000 0.00000 0.00101 0.00085 2.08096 R9 2.64157 0.00100 0.00000 0.00075 0.00019 2.64176 R10 5.85280 -0.00093 0.00000 -0.02918 -0.02892 5.82387 R11 2.08112 0.00039 0.00000 -0.00070 -0.00070 2.08042 R12 5.50147 0.00088 0.00000 -0.19013 -0.19025 5.31122 R13 2.06687 0.00002 0.00000 -0.00290 -0.00290 2.06397 R14 2.64907 0.00672 0.00000 0.00160 0.00124 2.65031 R15 2.81830 -0.00054 0.00000 -0.00946 -0.00926 2.80904 R16 2.06738 -0.00045 0.00000 0.00021 0.00021 2.06758 R17 2.81858 -0.00173 0.00000 0.00893 0.00859 2.82717 R18 2.30630 0.00020 0.00000 0.00035 0.00035 2.30665 R19 2.66223 0.00059 0.00000 0.00195 0.00283 2.66506 R20 2.30583 0.00017 0.00000 0.00037 0.00037 2.30620 R21 2.66127 0.00121 0.00000 -0.00120 -0.00078 2.66050 R22 2.12853 -0.00001 0.00000 -0.00168 -0.00168 2.12685 R23 2.11968 0.00001 0.00000 0.00255 0.00255 2.12223 R24 2.87789 0.00078 0.00000 0.00046 0.00059 2.87849 R25 2.12209 0.00003 0.00000 -0.00212 -0.00212 2.11997 R26 2.12825 0.00012 0.00000 0.00095 0.00095 2.12920 A1 2.08998 0.00026 0.00000 0.00021 -0.00002 2.08995 A2 1.71487 -0.00042 0.00000 0.00584 0.00578 1.72066 A3 2.04216 -0.00126 0.00000 -0.00758 -0.00740 2.03476 A4 1.69582 -0.00042 0.00000 -0.01067 -0.01049 1.68534 A5 2.07673 0.00084 0.00000 0.02702 0.02575 2.10248 A6 1.66211 0.00125 0.00000 -0.04362 -0.04331 1.61880 A7 2.09985 0.00026 0.00000 0.00301 0.00324 2.10309 A8 2.01628 0.00224 0.00000 -0.00188 -0.00112 2.01516 A9 2.10367 -0.00244 0.00000 -0.01146 -0.01289 2.09078 A10 2.11837 -0.00065 0.00000 -0.00854 -0.00760 2.11077 A11 2.05234 0.00173 0.00000 0.00938 0.00926 2.06160 A12 2.09893 -0.00101 0.00000 -0.00313 -0.00410 2.09483 A13 1.20805 0.00067 0.00000 0.01609 0.01582 1.22386 A14 2.07690 -0.00158 0.00000 -0.01124 -0.01154 2.06536 A15 2.11384 0.00039 0.00000 -0.00796 -0.00730 2.10654 A16 1.29007 0.00000 0.00000 0.01590 0.01648 1.30655 A17 2.08204 0.00116 0.00000 0.01703 0.01655 2.09859 A18 1.72321 -0.00046 0.00000 0.00190 0.00108 1.72429 A19 1.56956 0.00010 0.00000 -0.03437 -0.03378 1.53578 A20 1.55633 0.00004 0.00000 -0.01326 -0.01296 1.54337 A21 1.89399 -0.00057 0.00000 -0.02740 -0.02716 1.86683 A22 1.74212 0.00048 0.00000 -0.02270 -0.02275 1.71936 A23 2.19782 0.00032 0.00000 0.00722 0.00602 2.20385 A24 2.09720 -0.00006 0.00000 0.01749 0.01720 2.11440 A25 1.86526 -0.00021 0.00000 0.00858 0.00768 1.87293 A26 2.19613 0.00128 0.00000 0.00296 0.00243 2.19857 A27 1.87258 -0.00092 0.00000 -0.00844 -0.00789 1.86468 A28 2.10400 -0.00035 0.00000 -0.00556 -0.00589 2.09811 A29 1.53179 -0.00023 0.00000 0.01643 0.01640 1.54820 A30 1.54692 0.00039 0.00000 0.09018 0.09019 1.63711 A31 1.64336 -0.00025 0.00000 -0.10543 -0.10532 1.53803 A32 2.35287 -0.00026 0.00000 0.00192 0.00005 2.35291 A33 1.90373 -0.00032 0.00000 -0.00133 -0.00173 1.90200 A34 2.02656 0.00057 0.00000 -0.00033 0.00141 2.02796 A35 1.16608 0.00069 0.00000 0.03511 0.03513 1.20121 A36 1.88680 -0.00021 0.00000 -0.03528 -0.03546 1.85134 A37 1.66598 -0.00042 0.00000 -0.00359 -0.00386 1.66213 A38 2.35305 -0.00047 0.00000 0.00049 0.00055 2.35360 A39 1.89937 0.00047 0.00000 0.00164 0.00128 1.90065 A40 2.03069 0.00000 0.00000 -0.00202 -0.00176 2.02893 A41 1.88365 0.00098 0.00000 0.00079 -0.00040 1.88325 A42 1.86730 -0.00067 0.00000 0.01594 0.01663 1.88394 A43 1.92562 -0.00036 0.00000 -0.01035 -0.00956 1.91606 A44 1.98432 0.00145 0.00000 -0.00140 -0.00394 1.98038 A45 1.86032 0.00021 0.00000 -0.00534 -0.00565 1.85467 A46 1.90174 -0.00019 0.00000 0.00483 0.00565 1.90739 A47 1.91957 -0.00052 0.00000 -0.00320 -0.00268 1.91689 A48 1.97928 -0.00014 0.00000 0.00395 0.00181 1.98109 A49 1.92173 -0.00007 0.00000 0.00342 0.00409 1.92583 A50 1.88048 0.00050 0.00000 -0.01321 -0.01258 1.86791 A51 1.92052 -0.00011 0.00000 0.00220 0.00257 1.92308 A52 1.90327 -0.00014 0.00000 -0.00422 -0.00345 1.89982 A53 1.85380 -0.00002 0.00000 0.00772 0.00746 1.86126 D1 0.01831 0.00007 0.00000 -0.01138 -0.01156 0.00676 D2 -2.94753 -0.00028 0.00000 0.00365 0.00381 -2.94371 D3 1.82993 -0.00063 0.00000 -0.01101 -0.01121 1.81871 D4 -1.13591 -0.00097 0.00000 0.00401 0.00416 -1.13176 D5 -2.70686 0.00078 0.00000 -0.06198 -0.06279 -2.76965 D6 0.61049 0.00043 0.00000 -0.04696 -0.04742 0.56306 D7 -0.94219 0.00027 0.00000 -0.03465 -0.03469 -0.97688 D8 3.10908 0.00004 0.00000 -0.03035 -0.03011 3.07897 D9 1.16082 0.00025 0.00000 -0.02133 -0.02113 1.13968 D10 -3.06399 0.00020 0.00000 -0.03362 -0.03341 -3.09740 D11 0.98728 -0.00002 0.00000 -0.02931 -0.02883 0.95845 D12 -0.96098 0.00019 0.00000 -0.02029 -0.01985 -0.98084 D13 1.12250 -0.00083 0.00000 -0.05071 -0.05020 1.07230 D14 -1.10941 -0.00105 0.00000 -0.04641 -0.04563 -1.15504 D15 -3.05767 -0.00084 0.00000 -0.03738 -0.03665 -3.09432 D16 -1.25464 0.00019 0.00000 0.07344 0.07337 -1.18128 D17 0.76236 -0.00012 0.00000 0.07065 0.07089 0.83325 D18 2.92824 -0.00001 0.00000 0.05730 0.05715 2.98539 D19 1.48178 -0.00017 0.00000 0.12422 0.12446 1.60625 D20 -2.78440 -0.00047 0.00000 0.12144 0.12199 -2.66242 D21 -0.61852 -0.00036 0.00000 0.10809 0.10825 -0.51027 D22 -3.03548 0.00025 0.00000 0.09189 0.09104 -2.94444 D23 -1.01848 -0.00006 0.00000 0.08910 0.08857 -0.92991 D24 1.14740 0.00006 0.00000 0.07576 0.07483 1.22223 D25 2.96714 -0.00015 0.00000 -0.00395 -0.00381 2.96333 D26 -0.01883 -0.00002 0.00000 0.01067 0.01074 -0.00809 D27 1.37551 -0.00005 0.00000 -0.01801 -0.01702 1.35848 D28 -0.56609 0.00052 0.00000 -0.03492 -0.03455 -0.60064 D29 2.73113 0.00065 0.00000 -0.02029 -0.02000 2.71113 D30 -2.15772 0.00062 0.00000 -0.04898 -0.04776 -2.20548 D31 -3.00881 0.00021 0.00000 0.06718 0.06776 -2.94106 D32 -0.84840 -0.00009 0.00000 0.07556 0.07563 -0.77278 D33 1.16618 0.00013 0.00000 0.07918 0.07961 1.24579 D34 0.50658 -0.00006 0.00000 0.09555 0.09590 0.60247 D35 2.66699 -0.00036 0.00000 0.10393 0.10377 2.77075 D36 -1.60161 -0.00015 0.00000 0.10755 0.10775 -1.49386 D37 -1.21486 -0.00022 0.00000 0.00679 0.00663 -1.20822 D38 1.74635 0.00041 0.00000 -0.00741 -0.00771 1.73864 D39 -0.01000 0.00018 0.00000 0.01469 0.01447 0.00447 D40 2.97885 -0.00001 0.00000 -0.00187 -0.00216 2.97669 D41 1.32322 -0.00010 0.00000 0.03361 0.03347 1.35669 D42 -2.97789 -0.00019 0.00000 0.03013 0.03008 -2.94781 D43 0.01097 -0.00038 0.00000 0.01357 0.01345 0.02441 D44 -1.64467 -0.00047 0.00000 0.04905 0.04908 -1.59558 D45 0.23517 0.00049 0.00000 -0.02244 -0.02324 0.21193 D46 2.59039 0.00022 0.00000 -0.02882 -0.02522 2.56517 D47 -1.66674 0.00082 0.00000 -0.02386 -0.02439 -1.69113 D48 0.72637 -0.00122 0.00000 -0.03088 -0.03160 0.69477 D49 -1.57422 -0.00081 0.00000 -0.04331 -0.04343 -1.61765 D50 2.61421 -0.00057 0.00000 -0.02899 -0.02994 2.58427 D51 -1.32935 0.00031 0.00000 -0.01905 -0.01983 -1.34918 D52 2.65324 0.00072 0.00000 -0.03149 -0.03166 2.62158 D53 0.55848 0.00097 0.00000 -0.01717 -0.01817 0.54031 D54 2.86542 -0.00085 0.00000 -0.03046 -0.03103 2.83439 D55 0.56483 -0.00043 0.00000 -0.04290 -0.04286 0.52197 D56 -1.52993 -0.00019 0.00000 -0.02858 -0.02936 -1.55930 D57 1.76835 0.00019 0.00000 0.08598 0.08613 1.85448 D58 -1.86533 -0.00001 0.00000 0.06103 0.06109 -1.80424 D59 -0.02821 0.00044 0.00000 0.12249 0.12251 0.09430 D60 2.62130 0.00024 0.00000 0.09754 0.09747 2.71877 D61 -2.65038 0.00040 0.00000 0.05256 0.05255 -2.59783 D62 -0.00087 0.00020 0.00000 0.02760 0.02750 0.02663 D63 0.34847 -0.00034 0.00000 0.01135 0.01129 0.35976 D64 -1.14983 -0.00068 0.00000 -0.13236 -0.13225 -1.28208 D65 1.98258 -0.00067 0.00000 -0.09454 -0.09446 1.88813 D66 2.00293 -0.00002 0.00000 -0.01394 -0.01428 1.98865 D67 0.50463 -0.00037 0.00000 -0.15765 -0.15782 0.34681 D68 -2.64615 -0.00036 0.00000 -0.11984 -0.12003 -2.76618 D69 -1.62218 0.00015 0.00000 0.04769 0.04756 -1.57462 D70 -3.12048 -0.00019 0.00000 -0.09602 -0.09597 3.06673 D71 0.01193 -0.00018 0.00000 -0.05820 -0.05818 -0.04625 D72 1.52354 -0.00059 0.00000 0.01913 0.01923 1.54277 D73 -3.13788 -0.00004 0.00000 0.00162 0.00172 -3.13616 D74 -0.01044 -0.00015 0.00000 0.01143 0.01167 0.00123 D75 -2.07901 -0.00022 0.00000 -0.00130 -0.00121 -2.08022 D76 -0.45724 0.00033 0.00000 -0.01881 -0.01873 -0.47597 D77 2.67019 0.00022 0.00000 -0.00900 -0.00877 2.66142 D78 1.53609 -0.00028 0.00000 0.04630 0.04630 1.58239 D79 -0.01848 0.00007 0.00000 0.06531 0.06525 0.04677 D80 3.11586 0.00008 0.00000 0.09521 0.09513 -3.07220 D81 -1.15732 -0.00052 0.00000 -0.08382 -0.08386 -1.24118 D82 0.01788 0.00006 0.00000 -0.04795 -0.04804 -0.03016 D83 -3.13492 -0.00004 0.00000 -0.04017 -0.04015 3.10811 D84 0.06901 -0.00073 0.00000 -0.12470 -0.12476 -0.05575 D85 -2.09207 -0.00045 0.00000 -0.13374 -0.13345 -2.22552 D86 2.16429 -0.00028 0.00000 -0.14184 -0.14190 2.02240 D87 -2.01177 -0.00069 0.00000 -0.14732 -0.14729 -2.15906 D88 2.11034 -0.00040 0.00000 -0.15636 -0.15599 1.95436 D89 0.08352 -0.00024 0.00000 -0.16447 -0.16443 -0.08091 D90 2.23816 -0.00054 0.00000 -0.14187 -0.14223 2.09594 D91 0.07709 -0.00025 0.00000 -0.15091 -0.15092 -0.07383 D92 -1.94974 -0.00009 0.00000 -0.15901 -0.15936 -2.10910 Item Value Threshold Converged? Maximum Force 0.009883 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.205999 0.001800 NO RMS Displacement 0.052711 0.001200 NO Predicted change in Energy=-7.153072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433857 -1.161582 1.482791 2 1 0 0.294656 -2.254788 1.459500 3 6 0 0.587564 1.518316 1.100184 4 1 0 0.596838 2.574684 0.781496 5 6 0 -0.534616 -0.354679 2.072163 6 1 0 -1.438647 -0.792811 2.523165 7 6 0 -0.450431 1.026735 1.874940 8 1 0 -1.276163 1.683136 2.190073 9 6 0 -0.101609 -0.719757 -0.592512 10 1 0 0.669695 -1.424859 -0.910055 11 6 0 -0.061483 0.674643 -0.737433 12 1 0 0.710808 1.244131 -1.263118 13 6 0 -1.532788 -1.118003 -0.540043 14 8 0 -2.128315 -2.182326 -0.490132 15 6 0 -1.479581 1.151336 -0.737466 16 8 0 -2.021521 2.240384 -0.835558 17 8 0 -2.333701 0.041631 -0.592060 18 6 0 1.828578 -0.662128 1.304762 19 1 0 2.424321 -0.967471 2.209506 20 1 0 2.306216 -1.173531 0.426391 21 6 0 1.914418 0.848878 1.132357 22 1 0 2.500643 1.100502 0.209563 23 1 0 2.481896 1.283049 2.003548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102279 0.000000 3 C 2.711433 3.801476 0.000000 4 H 3.805005 4.886185 1.103432 0.000000 5 C 1.391542 2.161819 2.390009 3.395170 0.000000 6 H 2.173624 2.504616 3.386992 4.303096 1.101197 7 C 2.392588 3.390596 1.385400 2.165304 1.397959 8 H 3.393647 4.302146 2.165295 2.507405 2.171748 9 C 2.188336 2.593086 2.889490 3.637179 2.724200 10 H 2.418811 2.538549 3.565121 4.343155 3.389583 11 C 2.923436 3.678983 2.123649 2.520057 3.029387 12 H 3.661171 4.452894 2.382344 2.442091 3.902739 13 C 2.821604 2.937687 3.759843 4.462926 2.898729 14 O 3.391028 3.110805 4.857969 5.627845 3.527822 15 C 3.733682 4.424507 2.790112 2.940184 3.324915 16 O 4.793432 5.553246 3.328033 3.095549 4.171340 17 O 3.662254 4.048543 3.684845 4.109875 3.239113 18 C 1.492111 2.216625 2.517202 3.502563 2.503620 19 H 2.127849 2.599070 3.283810 4.233883 3.024844 20 H 2.149849 2.506552 3.264017 4.134875 3.383697 21 C 2.521272 3.516162 1.486514 2.199438 2.886096 22 H 3.318092 4.205555 2.151197 2.474833 3.847028 23 H 3.231389 4.194795 2.111850 2.591366 3.433105 6 7 8 9 10 6 H 0.000000 7 C 2.169681 0.000000 8 H 2.503531 1.100911 0.000000 9 C 3.391232 3.043063 3.859567 0.000000 10 H 4.078185 3.875718 4.801749 1.092205 0.000000 11 C 3.831645 2.664534 3.326079 1.402486 2.229872 12 H 4.806790 3.353080 4.008155 2.228585 2.692554 13 C 3.081859 3.406397 3.919920 1.486482 2.254330 14 O 3.389152 4.325151 4.780320 2.501425 2.928985 15 C 3.796460 2.810577 2.982395 2.328264 3.359458 16 O 4.563007 3.359772 3.165521 3.536605 4.547769 17 O 3.346945 3.256259 3.398998 2.358379 3.357395 18 C 3.489462 2.893310 3.990421 2.707136 2.613462 19 H 3.879615 3.514682 4.551888 3.780606 3.608265 20 H 4.308759 3.812947 4.909640 2.653619 2.127782 21 C 3.984035 2.485070 3.463316 3.082232 3.300100 22 H 4.945240 3.389360 4.304202 3.275421 3.314115 23 H 4.466527 2.946317 3.783897 4.174357 4.371032 11 12 13 14 15 11 C 0.000000 12 H 1.094118 0.000000 13 C 2.327506 3.337100 0.000000 14 O 3.534859 4.516496 1.220626 0.000000 15 C 1.496075 2.254490 2.278532 3.405192 0.000000 16 O 2.510562 2.939550 3.406604 4.437464 1.220388 17 O 2.363221 3.341461 1.410290 2.235745 1.407874 18 C 3.087045 3.387807 3.861335 4.603221 4.289903 19 H 4.190490 4.459419 4.820933 5.430507 5.330520 20 H 3.221216 3.353335 3.959171 4.639261 4.592584 21 C 2.725923 2.709834 4.306829 5.307010 3.886766 22 H 2.764534 2.322267 4.663930 5.717848 4.091654 23 H 3.788392 3.716096 5.324716 6.283416 4.819109 16 17 18 19 20 16 O 0.000000 17 O 2.234113 0.000000 18 C 5.275302 4.627934 0.000000 19 H 6.271224 5.613006 1.125480 0.000000 20 H 5.654789 4.903335 1.123034 1.798863 0.000000 21 C 4.615257 4.655296 1.523230 2.172412 2.177620 22 H 4.779287 5.013451 2.181283 2.877865 2.292605 23 H 5.409046 5.609659 2.167681 2.260658 2.924564 21 22 23 21 C 0.000000 22 H 1.121839 0.000000 23 H 1.126725 1.803346 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 -1.264335 -1.359613 -0.394577 2 1 0 -1.082032 -2.446174 -0.360357 3 6 0 -1.317520 1.345040 -0.210485 4 1 0 -1.205267 2.426911 -0.024697 5 6 0 -0.802590 -0.615807 -1.476213 6 1 0 -0.261234 -1.098044 -2.305077 7 6 0 -0.834181 0.778385 -1.378654 8 1 0 -0.338561 1.398913 -2.141091 9 6 0 0.277975 -0.724786 1.022141 10 1 0 -0.168137 -1.393764 1.761306 11 6 0 0.254870 0.677211 1.051053 12 1 0 -0.141725 1.296817 1.860926 13 6 0 1.475332 -1.131411 0.240719 14 8 0 2.001659 -2.197824 -0.034362 15 6 0 1.427329 1.146599 0.249024 16 8 0 1.884417 2.238064 -0.049508 17 8 0 2.122629 0.025008 -0.241587 18 6 0 -2.368530 -0.840454 0.464272 19 1 0 -3.340888 -1.228112 0.050814 20 1 0 -2.275856 -1.264453 1.500053 21 6 0 -2.421038 0.680395 0.531282 22 1 0 -2.432721 1.020584 1.600234 23 1 0 -3.387096 1.031991 0.070170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598809 0.8686732 0.6572527 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 469.6227138552 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.018116 0.003674 -0.014962 Ang= -2.73 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) = -0.507510209350E-01 A.U. after 15 cycles NFock= 14 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 0.000719554 0.000606933 0.000390257 2 1 0.000675970 0.000121218 -0.000451435 3 6 0.005792088 0.006738376 -0.004055898 4 1 -0.001029366 0.000522323 0.000799662 5 6 0.000310282 -0.001200756 -0.000945580 6 1 0.000903729 -0.000188739 0.000688574 7 6 -0.007729156 -0.001852582 0.006261248 8 1 -0.000471366 -0.000051471 0.000018867 9 6 -0.000670511 -0.005140937 0.000614091 10 1 -0.000949653 -0.000620432 -0.000961662 11 6 -0.002784579 0.006047596 -0.003422729 12 1 0.000236775 0.000089549 0.000662637 13 6 -0.000308753 -0.000530387 -0.000485285 14 8 -0.000091640 0.000128851 0.001026625 15 6 0.001410325 -0.000963476 -0.000434057 16 8 0.000464831 0.000074545 -0.000203391 17 8 0.000206090 -0.000167300 -0.001122556 18 6 -0.000791058 -0.000971521 0.000045667 19 1 -0.000423090 0.000243263 0.000361307 20 1 0.000639298 -0.000141233 0.000507278 21 6 0.003408868 -0.002411745 0.001306039 22 1 -0.000176566 -0.000389968 -0.000254833 23 1 0.000657929 0.000057892 -0.000344827 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729156 RMS 0.002154957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008686943 RMS 0.001072556 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 29 30 31 32 33 34 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 --- -0.19759 0.00082 0.00378 0.00459 0.00723 Eigenvalues --- 0.01026 0.01628 0.01686 0.01786 0.02083 Eigenvalues --- 0.02301 0.02736 0.02918 0.03026 0.03388 Eigenvalues --- 0.03618 0.03673 0.03924 0.04083 0.04123 Eigenvalues --- 0.04335 0.04380 0.04904 0.05686 0.05827 Eigenvalues --- 0.06126 0.06874 0.07060 0.07331 0.07636 Eigenvalues --- 0.07943 0.08320 0.08700 0.09608 0.10516 Eigenvalues --- 0.11350 0.11941 0.14914 0.16095 0.19091 Eigenvalues --- 0.23764 0.27966 0.28623 0.30207 0.31580 Eigenvalues --- 0.32154 0.32240 0.32268 0.32354 0.32884 Eigenvalues --- 0.33322 0.35035 0.36151 0.36562 0.37141 Eigenvalues --- 0.37745 0.39907 0.43702 0.45481 0.55041 Eigenvalues --- 0.69461 1.18338 1.19171 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 0.54259 0.26772 0.26664 -0.22627 0.18285 D42 D30 D39 R6 D60 1 -0.16633 0.14804 -0.14212 -0.13670 0.13491 RFO step: Lambda0=2.477871759D-05 Lambda=-1.43066355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02475574 RMS(Int)= 0.00037063 Iteration 2 RMS(Cart)= 0.00041267 RMS(Int)= 0.00014277 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08301 -0.00020 0.00000 -0.00003 -0.00003 2.08297 R2 2.62963 0.00058 0.00000 0.00619 0.00611 2.63575 R3 4.13536 0.00239 0.00000 -0.04437 -0.04438 4.09097 R4 2.81968 0.00014 0.00000 -0.00445 -0.00446 2.81522 R5 2.08518 0.00026 0.00000 -0.00217 -0.00217 2.08301 R6 2.61803 0.00869 0.00000 0.02101 0.02103 2.63906 R7 2.80910 0.00424 0.00000 0.00940 0.00946 2.81857 R8 2.08096 -0.00008 0.00000 -0.00122 -0.00125 2.07971 R9 2.64176 0.00127 0.00000 -0.00330 -0.00336 2.63840 R10 5.82387 -0.00058 0.00000 0.01556 0.01561 5.83948 R11 2.08042 0.00033 0.00000 -0.00074 -0.00074 2.07968 R12 5.31122 0.00281 0.00000 0.11551 0.11548 5.42670 R13 2.06397 0.00001 0.00000 0.00054 0.00054 2.06451 R14 2.65031 0.00502 0.00000 0.01655 0.01636 2.66667 R15 2.80904 -0.00036 0.00000 0.00312 0.00311 2.81215 R16 2.06758 -0.00010 0.00000 -0.00197 -0.00197 2.06561 R17 2.82717 -0.00257 0.00000 -0.01569 -0.01579 2.81138 R18 2.30665 -0.00003 0.00000 -0.00005 -0.00005 2.30660 R19 2.66506 0.00009 0.00000 -0.00245 -0.00228 2.66278 R20 2.30620 -0.00012 0.00000 0.00041 0.00041 2.30661 R21 2.66050 0.00078 0.00000 0.00257 0.00270 2.66320 R22 2.12685 0.00000 0.00000 0.00134 0.00134 2.12819 R23 2.12223 -0.00006 0.00000 -0.00103 -0.00103 2.12120 R24 2.87849 0.00076 0.00000 0.00006 0.00012 2.87861 R25 2.11997 0.00003 0.00000 0.00093 0.00093 2.12089 R26 2.12920 0.00009 0.00000 -0.00107 -0.00107 2.12814 A1 2.08995 0.00027 0.00000 0.00213 0.00203 2.09198 A2 1.72066 -0.00096 0.00000 -0.01062 -0.01057 1.71009 A3 2.03476 -0.00057 0.00000 -0.00439 -0.00434 2.03042 A4 1.68534 -0.00051 0.00000 0.00906 0.00910 1.69444 A5 2.10248 -0.00002 0.00000 -0.00832 -0.00878 2.09369 A6 1.61880 0.00236 0.00000 0.03112 0.03120 1.65000 A7 2.10309 -0.00033 0.00000 -0.01803 -0.01803 2.08505 A8 2.01516 0.00225 0.00000 0.02202 0.02222 2.03738 A9 2.09078 -0.00187 0.00000 0.00057 0.00030 2.09108 A10 2.11077 -0.00023 0.00000 -0.00326 -0.00304 2.10773 A11 2.06160 0.00103 0.00000 0.00302 0.00314 2.06474 A12 2.09483 -0.00071 0.00000 0.00314 0.00267 2.09750 A13 1.22386 0.00085 0.00000 -0.00521 -0.00530 1.21856 A14 2.06536 -0.00077 0.00000 -0.00413 -0.00418 2.06118 A15 2.10654 0.00059 0.00000 -0.00016 -0.00006 2.10647 A16 1.30655 0.00154 0.00000 -0.00475 -0.00463 1.30192 A17 2.09859 0.00031 0.00000 0.00434 0.00430 2.10289 A18 1.72429 -0.00089 0.00000 -0.01360 -0.01379 1.71050 A19 1.53578 0.00009 0.00000 0.01718 0.01727 1.55305 A20 1.54337 0.00021 0.00000 0.01062 0.01076 1.55413 A21 1.86683 -0.00009 0.00000 0.00783 0.00782 1.87465 A22 1.71936 0.00027 0.00000 0.01247 0.01248 1.73184 A23 2.20385 0.00046 0.00000 0.00186 0.00154 2.20539 A24 2.11440 -0.00026 0.00000 -0.01315 -0.01326 2.10114 A25 1.87293 -0.00038 0.00000 -0.00323 -0.00340 1.86953 A26 2.19857 0.00032 0.00000 -0.00426 -0.00437 2.19419 A27 1.86468 -0.00033 0.00000 0.00010 0.00015 1.86484 A28 2.09811 0.00024 0.00000 0.01103 0.01097 2.10908 A29 1.54820 0.00013 0.00000 -0.00956 -0.00956 1.53864 A30 1.63711 -0.00033 0.00000 -0.04062 -0.04064 1.59648 A31 1.53803 0.00000 0.00000 0.05105 0.05103 1.58907 A32 2.35291 0.00025 0.00000 0.00106 0.00063 2.35354 A33 1.90200 -0.00052 0.00000 -0.00097 -0.00107 1.90093 A34 2.02796 0.00028 0.00000 0.00025 0.00069 2.02865 A35 1.20121 0.00098 0.00000 -0.01270 -0.01274 1.18846 A36 1.85134 -0.00029 0.00000 0.01121 0.01126 1.86260 A37 1.66213 -0.00021 0.00000 0.00459 0.00449 1.66662 A38 2.35360 -0.00034 0.00000 -0.00167 -0.00170 2.35189 A39 1.90065 0.00025 0.00000 0.00350 0.00345 1.90410 A40 2.02893 0.00009 0.00000 -0.00184 -0.00177 2.02717 A41 1.88325 0.00099 0.00000 0.00235 0.00199 1.88524 A42 1.88394 -0.00093 0.00000 -0.00677 -0.00664 1.87729 A43 1.91606 0.00001 0.00000 0.00611 0.00618 1.92223 A44 1.98038 0.00163 0.00000 0.00136 0.00102 1.98139 A45 1.85467 0.00020 0.00000 0.00106 0.00103 1.85569 A46 1.90739 -0.00051 0.00000 -0.00370 -0.00359 1.90380 A47 1.91689 -0.00050 0.00000 0.00170 0.00176 1.91865 A48 1.98109 -0.00020 0.00000 0.00195 0.00167 1.98275 A49 1.92583 -0.00006 0.00000 -0.00367 -0.00355 1.92227 A50 1.86791 0.00053 0.00000 0.00539 0.00541 1.87332 A51 1.92308 -0.00004 0.00000 -0.00555 -0.00555 1.91753 A52 1.89982 -0.00012 0.00000 0.00462 0.00475 1.90456 A53 1.86126 -0.00009 0.00000 -0.00253 -0.00254 1.85872 D1 0.00676 0.00032 0.00000 0.00944 0.00932 0.01607 D2 -2.94371 -0.00012 0.00000 -0.00812 -0.00812 -2.95183 D3 1.81871 -0.00106 0.00000 0.00305 0.00299 1.82170 D4 -1.13176 -0.00150 0.00000 -0.01451 -0.01445 -1.14620 D5 -2.76965 0.00140 0.00000 0.04355 0.04336 -2.72629 D6 0.56306 0.00096 0.00000 0.02600 0.02593 0.58899 D7 -0.97688 0.00054 0.00000 0.02189 0.02185 -0.95503 D8 3.07897 -0.00001 0.00000 0.01447 0.01451 3.09348 D9 1.13968 0.00033 0.00000 0.01099 0.01106 1.15075 D10 -3.09740 0.00060 0.00000 0.01985 0.01995 -3.07745 D11 0.95845 0.00005 0.00000 0.01243 0.01261 0.97106 D12 -0.98084 0.00039 0.00000 0.00895 0.00916 -0.97167 D13 1.07230 0.00029 0.00000 0.02207 0.02200 1.09430 D14 -1.15504 -0.00025 0.00000 0.01466 0.01467 -1.14037 D15 -3.09432 0.00008 0.00000 0.01118 0.01122 -3.08310 D16 -1.18128 0.00019 0.00000 -0.02558 -0.02564 -1.20692 D17 0.83325 -0.00008 0.00000 -0.02482 -0.02485 0.80840 D18 2.98539 0.00045 0.00000 -0.01701 -0.01710 2.96829 D19 1.60625 -0.00069 0.00000 -0.05730 -0.05720 1.54905 D20 -2.66242 -0.00096 0.00000 -0.05654 -0.05640 -2.71882 D21 -0.51027 -0.00044 0.00000 -0.04873 -0.04866 -0.55893 D22 -2.94444 0.00014 0.00000 -0.02912 -0.02922 -2.97366 D23 -0.92991 -0.00013 0.00000 -0.02836 -0.02843 -0.95834 D24 1.22223 0.00039 0.00000 -0.02055 -0.02068 1.20155 D25 2.96333 0.00041 0.00000 -0.00661 -0.00648 2.95684 D26 -0.00809 -0.00045 0.00000 -0.00735 -0.00726 -0.01535 D27 1.35848 0.00044 0.00000 0.01070 0.01094 1.36942 D28 -0.60064 0.00108 0.00000 0.01099 0.01100 -0.58964 D29 2.71113 0.00022 0.00000 0.01025 0.01023 2.72136 D30 -2.20548 0.00111 0.00000 0.02830 0.02842 -2.17706 D31 -2.94106 -0.00021 0.00000 -0.02622 -0.02603 -2.96709 D32 -0.77278 -0.00047 0.00000 -0.03496 -0.03486 -0.80764 D33 1.24579 -0.00030 0.00000 -0.03684 -0.03671 1.20908 D34 0.60247 -0.00031 0.00000 -0.03390 -0.03383 0.56865 D35 2.77075 -0.00056 0.00000 -0.04263 -0.04266 2.72809 D36 -1.49386 -0.00040 0.00000 -0.04452 -0.04451 -1.53838 D37 -1.20822 -0.00005 0.00000 0.00124 0.00123 -1.20699 D38 1.73864 0.00059 0.00000 0.01910 0.01902 1.75766 D39 0.00447 -0.00098 0.00000 -0.00554 -0.00560 -0.00113 D40 2.97669 -0.00010 0.00000 -0.00525 -0.00526 2.97143 D41 1.35669 0.00027 0.00000 -0.01814 -0.01809 1.33860 D42 -2.94781 -0.00148 0.00000 -0.02220 -0.02228 -2.97008 D43 0.02441 -0.00059 0.00000 -0.02191 -0.02194 0.00247 D44 -1.59558 -0.00022 0.00000 -0.03480 -0.03478 -1.63036 D45 0.21193 0.00010 0.00000 0.01812 0.01801 0.22994 D46 2.56517 0.00035 0.00000 0.01711 0.01798 2.58315 D47 -1.69113 0.00063 0.00000 0.02048 0.02052 -1.67061 D48 0.69477 -0.00033 0.00000 0.01117 0.01102 0.70579 D49 -1.61765 -0.00008 0.00000 0.01635 0.01633 -1.60131 D50 2.58427 -0.00002 0.00000 0.01359 0.01341 2.59769 D51 -1.34918 0.00022 0.00000 0.01256 0.01229 -1.33690 D52 2.62158 0.00047 0.00000 0.01773 0.01760 2.63918 D53 0.54031 0.00053 0.00000 0.01498 0.01468 0.55500 D54 2.83439 -0.00007 0.00000 0.00611 0.00602 2.84041 D55 0.52197 0.00018 0.00000 0.01129 0.01134 0.53330 D56 -1.55930 0.00025 0.00000 0.00853 0.00841 -1.55088 D57 1.85448 -0.00021 0.00000 -0.04694 -0.04685 1.80763 D58 -1.80424 0.00030 0.00000 -0.02990 -0.02990 -1.83414 D59 0.09430 -0.00062 0.00000 -0.06811 -0.06819 0.02612 D60 2.71877 -0.00011 0.00000 -0.05107 -0.05123 2.66754 D61 -2.59783 -0.00009 0.00000 -0.03109 -0.03105 -2.62888 D62 0.02663 0.00041 0.00000 -0.01405 -0.01409 0.01254 D63 0.35976 -0.00016 0.00000 -0.00803 -0.00809 0.35167 D64 -1.28208 0.00017 0.00000 0.05871 0.05871 -1.22336 D65 1.88813 -0.00009 0.00000 0.04272 0.04264 1.93077 D66 1.98865 0.00021 0.00000 0.00976 0.00959 1.99823 D67 0.34681 0.00053 0.00000 0.07650 0.07639 0.42320 D68 -2.76618 0.00028 0.00000 0.06051 0.06032 -2.70586 D69 -1.57462 -0.00006 0.00000 -0.02049 -0.02050 -1.59512 D70 3.06673 0.00027 0.00000 0.04625 0.04630 3.11303 D71 -0.04625 0.00001 0.00000 0.03026 0.03023 -0.01602 D72 1.54277 -0.00067 0.00000 -0.00716 -0.00724 1.53553 D73 -3.13616 -0.00001 0.00000 -0.00274 -0.00274 -3.13890 D74 0.00123 -0.00068 0.00000 -0.00646 -0.00639 -0.00516 D75 -2.08022 -0.00016 0.00000 0.00352 0.00347 -2.07675 D76 -0.47597 0.00050 0.00000 0.00794 0.00797 -0.46799 D77 2.66142 -0.00017 0.00000 0.00422 0.00432 2.66574 D78 1.58239 -0.00023 0.00000 -0.02649 -0.02659 1.55580 D79 0.04677 -0.00040 0.00000 -0.03404 -0.03404 0.01274 D80 -3.07220 -0.00060 0.00000 -0.04670 -0.04674 -3.11894 D81 -1.24118 -0.00030 0.00000 0.03724 0.03735 -1.20383 D82 -0.03016 0.00066 0.00000 0.02523 0.02525 -0.00491 D83 3.10811 0.00013 0.00000 0.02229 0.02236 3.13047 D84 -0.05575 -0.00069 0.00000 0.04911 0.04916 -0.00659 D85 -2.22552 -0.00042 0.00000 0.05682 0.05690 -2.16862 D86 2.02240 -0.00022 0.00000 0.06032 0.06036 2.08276 D87 -2.15906 -0.00022 0.00000 0.05947 0.05948 -2.09958 D88 1.95436 0.00004 0.00000 0.06717 0.06722 2.02158 D89 -0.08091 0.00024 0.00000 0.07067 0.07069 -0.01022 D90 2.09594 0.00012 0.00000 0.05934 0.05931 2.15525 D91 -0.07383 0.00038 0.00000 0.06705 0.06705 -0.00678 D92 -2.10910 0.00058 0.00000 0.07055 0.07052 -2.03858 Item Value Threshold Converged? Maximum Force 0.008687 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.107226 0.001800 NO RMS Displacement 0.024739 0.001200 NO Predicted change in Energy=-7.957671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438734 -1.160327 1.457627 2 1 0 0.305785 -2.253947 1.421549 3 6 0 0.594262 1.529914 1.125196 4 1 0 0.581767 2.591664 0.829298 5 6 0 -0.527744 -0.363094 2.070608 6 1 0 -1.418179 -0.814123 2.534160 7 6 0 -0.449813 1.020456 1.900213 8 1 0 -1.274486 1.670825 2.228964 9 6 0 -0.113316 -0.722744 -0.589405 10 1 0 0.642638 -1.435814 -0.926452 11 6 0 -0.070872 0.678842 -0.747758 12 1 0 0.719323 1.240330 -1.252871 13 6 0 -1.548048 -1.114510 -0.538585 14 8 0 -2.148472 -2.172755 -0.441274 15 6 0 -1.480916 1.152386 -0.776725 16 8 0 -2.019443 2.241656 -0.892299 17 8 0 -2.342112 0.044719 -0.644241 18 6 0 1.834173 -0.659111 1.313097 19 1 0 2.398297 -0.951617 2.242885 20 1 0 2.344417 -1.177657 0.458261 21 6 0 1.922175 0.850769 1.131579 22 1 0 2.482848 1.089578 0.189114 23 1 0 2.519618 1.290050 1.979123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102263 0.000000 3 C 2.715160 3.806396 0.000000 4 H 3.806926 4.889466 1.102281 0.000000 5 C 1.394778 2.165958 2.395032 3.391527 0.000000 6 H 2.174145 2.506602 3.395527 4.301827 1.100537 7 C 2.396082 3.394372 1.396528 2.163264 1.396180 8 H 3.397867 4.307321 2.174942 2.500536 2.172447 9 C 2.164850 2.562063 2.918045 3.671669 2.716020 10 H 2.408589 2.509167 3.606542 4.393966 3.391591 11 C 2.916499 3.667291 2.162102 2.563577 3.039334 12 H 3.631623 4.419673 2.398896 2.486051 3.895081 13 C 2.816782 2.928675 3.788223 4.488088 2.900608 14 O 3.365185 3.082220 4.866844 5.636333 3.494450 15 C 3.745133 4.430329 2.840104 2.984207 3.363409 16 O 4.810226 5.565163 3.377620 3.138901 4.217667 17 O 3.688236 4.069731 3.736174 4.148169 3.290690 18 C 1.489750 2.211613 2.522799 3.517117 2.498019 19 H 2.121339 2.597934 3.265236 4.225263 2.989608 20 H 2.151897 2.498468 3.292231 4.177604 3.393004 21 C 2.520201 3.512273 1.491521 2.217833 2.890907 22 H 3.293873 4.175842 2.153347 2.506033 3.835875 23 H 3.256745 4.215669 2.119840 2.602222 3.468093 6 7 8 9 10 6 H 0.000000 7 C 2.169170 0.000000 8 H 2.507739 1.100519 0.000000 9 C 3.386395 3.057805 3.875653 0.000000 10 H 4.075451 3.900865 4.825268 1.092491 0.000000 11 C 3.849048 2.696674 3.360594 1.411142 2.238928 12 H 4.809500 3.370039 4.035316 2.233189 2.697069 13 C 3.090122 3.422270 3.936020 1.488126 2.247839 14 O 3.351479 4.308666 4.761001 2.503265 2.927247 15 C 3.851370 2.871686 3.057051 2.328417 3.351220 16 O 4.630327 3.428294 3.259309 3.537334 4.540004 17 O 3.419574 3.317695 3.469776 2.357867 3.343703 18 C 3.477472 2.895210 3.991386 2.723283 2.653036 19 H 3.830044 3.481124 4.512951 3.792420 3.655336 20 H 4.312614 3.836488 4.934135 2.710166 2.209101 21 C 3.987112 2.499184 3.477842 3.095311 3.331842 22 H 4.933693 3.396047 4.314671 3.260471 3.317901 23 H 4.499095 2.982688 3.821339 4.192972 4.404062 11 12 13 14 15 11 C 0.000000 12 H 1.093076 0.000000 13 C 2.332791 3.346109 0.000000 14 O 3.541464 4.531235 1.220599 0.000000 15 C 1.487718 2.252887 2.280358 3.408038 0.000000 16 O 2.502041 2.938283 3.407519 4.439268 1.220607 17 O 2.360373 3.342499 1.409083 2.235148 1.409303 18 C 3.109089 3.381561 3.882721 4.607645 4.317254 19 H 4.207035 4.454649 4.830812 5.419317 5.347258 20 H 3.276383 3.378692 4.018578 4.688863 4.646230 21 C 2.744759 2.698928 4.323681 5.309024 3.913263 22 H 2.750985 2.282995 4.651416 5.699942 4.080222 23 H 3.810524 3.699908 5.354126 6.296063 4.859827 16 17 18 19 20 16 O 0.000000 17 O 2.234319 0.000000 18 C 5.303638 4.665608 0.000000 19 H 6.288307 5.639118 1.126189 0.000000 20 H 5.706048 4.967219 1.122490 1.799689 0.000000 21 C 4.644029 4.689072 1.523295 2.170320 2.178567 22 H 4.771516 5.006640 2.177620 2.896826 2.287347 23 H 5.454695 5.662976 2.170865 2.260390 2.904014 21 22 23 21 C 0.000000 22 H 1.122329 0.000000 23 H 1.126161 1.801575 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 -1.271749 -1.355178 -0.341637 2 1 0 -1.095521 -2.441181 -0.274391 3 6 0 -1.333153 1.357704 -0.248918 4 1 0 -1.206163 2.444435 -0.115076 5 6 0 -0.825047 -0.646886 -1.457067 6 1 0 -0.309840 -1.162151 -2.281837 7 6 0 -0.855209 0.748206 -1.410973 8 1 0 -0.367598 1.343511 -2.197732 9 6 0 0.282327 -0.713488 1.022056 10 1 0 -0.140507 -1.371604 1.784703 11 6 0 0.274698 0.697553 1.037045 12 1 0 -0.138385 1.325066 1.831026 13 6 0 1.475630 -1.136731 0.240127 14 8 0 1.970683 -2.210990 -0.061125 15 6 0 1.454828 1.143516 0.248556 16 8 0 1.924716 2.228038 -0.056237 17 8 0 2.151828 0.011231 -0.218623 18 6 0 -2.385820 -0.813943 0.486171 19 1 0 -3.350968 -1.192410 0.046223 20 1 0 -2.329948 -1.228495 1.527809 21 6 0 -2.423620 0.708120 0.534380 22 1 0 -2.393840 1.056796 1.600758 23 1 0 -3.402355 1.066552 0.107951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576937 0.8587246 0.6511781 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 468.6314791211 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006068 -0.002173 0.003919 Ang= 0.86 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) = -0.513929956048E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.001315298 0.000748371 -0.000133906 2 1 0.000063551 -0.000075792 -0.000045248 3 6 -0.002508858 -0.001684827 0.001237973 4 1 0.000795844 -0.000229645 -0.000434109 5 6 0.000552217 -0.000756709 -0.000607639 6 1 0.000117316 -0.000318369 0.000153761 7 6 0.002582964 0.000473217 -0.001561342 8 1 0.000059953 -0.000042099 0.000013388 9 6 0.000024348 0.001185705 0.001208176 10 1 0.000246902 0.000251073 -0.000298817 11 6 0.002050269 -0.002789731 0.000865176 12 1 -0.000151238 0.000375053 0.000352773 13 6 -0.000052562 0.000833448 -0.000179518 14 8 0.000022056 -0.000000418 0.000177692 15 6 -0.001018061 0.000376338 -0.000298928 16 8 -0.000116898 0.000149514 -0.000146513 17 8 -0.000204134 0.000256549 0.000021545 18 6 0.000402607 0.000506467 0.000297829 19 1 -0.000109926 0.000072935 0.000073691 20 1 -0.000004854 -0.000016738 -0.000010137 21 6 -0.001181850 0.000632926 -0.000499605 22 1 -0.000295856 0.000133645 -0.000110355 23 1 0.000041508 -0.000080913 -0.000075887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789731 RMS 0.000812853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670056 RMS 0.000427255 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 25 29 30 31 32 33 34 36 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 --- -0.19707 -0.00082 0.00327 0.00412 0.00642 Eigenvalues --- 0.01014 0.01620 0.01686 0.01812 0.02089 Eigenvalues --- 0.02326 0.02744 0.02953 0.03030 0.03414 Eigenvalues --- 0.03632 0.03672 0.03927 0.04119 0.04124 Eigenvalues --- 0.04332 0.04347 0.04972 0.05720 0.06023 Eigenvalues --- 0.06316 0.06898 0.07067 0.07357 0.07632 Eigenvalues --- 0.07957 0.08406 0.08877 0.09678 0.10507 Eigenvalues --- 0.11330 0.11948 0.14911 0.16120 0.19105 Eigenvalues --- 0.23767 0.27963 0.28814 0.30229 0.31588 Eigenvalues --- 0.32236 0.32259 0.32299 0.32393 0.32926 Eigenvalues --- 0.33326 0.35051 0.36388 0.36566 0.37149 Eigenvalues --- 0.37904 0.39984 0.43840 0.45601 0.55190 Eigenvalues --- 0.69746 1.18340 1.19171 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 -0.54533 -0.26690 -0.25574 0.22567 -0.18370 D42 D30 D39 D60 R6 1 0.16767 -0.14388 0.14353 -0.13818 0.13654 RFO step: Lambda0=1.110559395D-05 Lambda=-9.56301380D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.05998188 RMS(Int)= 0.00195596 Iteration 2 RMS(Cart)= 0.00227524 RMS(Int)= 0.00051527 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00051527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08297 0.00007 0.00000 0.00057 0.00057 2.08354 R2 2.63575 -0.00142 0.00000 -0.01794 -0.01748 2.61827 R3 4.09097 -0.00123 0.00000 0.00119 0.00131 4.09228 R4 2.81522 -0.00004 0.00000 0.00394 0.00372 2.81894 R5 2.08301 -0.00011 0.00000 -0.00055 -0.00055 2.08246 R6 2.63906 -0.00267 0.00000 -0.03019 -0.03007 2.60899 R7 2.81857 -0.00149 0.00000 0.00020 0.00017 2.81873 R8 2.07971 -0.00003 0.00000 0.00041 0.00056 2.08028 R9 2.63840 -0.00010 0.00000 0.01328 0.01394 2.65234 R10 5.83948 0.00024 0.00000 0.16308 0.16263 6.00211 R11 2.07968 -0.00007 0.00000 0.00063 0.00063 2.08031 R12 5.42670 -0.00084 0.00000 0.19485 0.19492 5.62162 R13 2.06451 0.00010 0.00000 0.00338 0.00338 2.06789 R14 2.66667 -0.00160 0.00000 -0.02282 -0.02340 2.64327 R15 2.81215 0.00010 0.00000 0.00381 0.00420 2.81635 R16 2.06561 -0.00008 0.00000 -0.00056 -0.00056 2.06506 R17 2.81138 0.00156 0.00000 0.01704 0.01673 2.82811 R18 2.30660 0.00000 0.00000 -0.00010 -0.00010 2.30650 R19 2.66278 0.00000 0.00000 -0.00303 -0.00252 2.66026 R20 2.30661 0.00020 0.00000 -0.00092 -0.00092 2.30569 R21 2.66320 -0.00039 0.00000 -0.00291 -0.00300 2.66019 R22 2.12819 -0.00001 0.00000 -0.00019 -0.00019 2.12800 R23 2.12120 0.00001 0.00000 -0.00125 -0.00125 2.11995 R24 2.87861 -0.00045 0.00000 -0.00263 -0.00292 2.87570 R25 2.12089 -0.00003 0.00000 0.00086 0.00086 2.12175 R26 2.12814 -0.00007 0.00000 -0.00088 -0.00088 2.12726 A1 2.09198 -0.00014 0.00000 0.00757 0.00812 2.10010 A2 1.71009 0.00044 0.00000 -0.00479 -0.00495 1.70514 A3 2.03042 0.00010 0.00000 -0.00037 -0.00004 2.03037 A4 1.69444 0.00034 0.00000 0.02378 0.02305 1.71749 A5 2.09369 0.00014 0.00000 -0.01270 -0.01367 2.08002 A6 1.65000 -0.00105 0.00000 -0.00591 -0.00504 1.64495 A7 2.08505 0.00075 0.00000 0.03968 0.04036 2.12541 A8 2.03738 -0.00113 0.00000 -0.04206 -0.04198 1.99540 A9 2.09108 0.00037 0.00000 0.01514 0.01381 2.10490 A10 2.10773 0.00004 0.00000 -0.00073 0.00015 2.10788 A11 2.06474 -0.00025 0.00000 -0.00316 -0.00381 2.06093 A12 2.09750 0.00020 0.00000 0.00528 0.00499 2.10249 A13 1.21856 -0.00044 0.00000 -0.01518 -0.01550 1.20307 A14 2.06118 0.00019 0.00000 0.00441 0.00416 2.06534 A15 2.10647 -0.00024 0.00000 -0.00912 -0.00897 2.09750 A16 1.30192 -0.00094 0.00000 0.00445 0.00407 1.30600 A17 2.10289 -0.00002 0.00000 0.00446 0.00452 2.10741 A18 1.71050 0.00047 0.00000 -0.03437 -0.03451 1.67599 A19 1.55305 0.00007 0.00000 0.02535 0.02612 1.57917 A20 1.55413 0.00004 0.00000 0.01292 0.01357 1.56770 A21 1.87465 -0.00010 0.00000 0.02004 0.01928 1.89393 A22 1.73184 0.00004 0.00000 -0.00106 -0.00089 1.73096 A23 2.20539 -0.00031 0.00000 -0.02705 -0.02711 2.17828 A24 2.10114 0.00017 0.00000 0.01171 0.01140 2.11254 A25 1.86953 0.00016 0.00000 -0.00012 -0.00021 1.86932 A26 2.19419 0.00033 0.00000 0.03804 0.03839 2.23259 A27 1.86484 -0.00007 0.00000 0.00305 0.00270 1.86754 A28 2.10908 -0.00033 0.00000 -0.03669 -0.03658 2.07250 A29 1.53864 -0.00027 0.00000 -0.03040 -0.03082 1.50782 A30 1.59648 -0.00006 0.00000 -0.01494 -0.01509 1.58139 A31 1.58907 0.00046 0.00000 0.03210 0.03238 1.62144 A32 2.35354 -0.00021 0.00000 -0.00397 -0.00438 2.34916 A33 1.90093 0.00033 0.00000 0.00414 0.00414 1.90507 A34 2.02865 -0.00012 0.00000 0.00009 0.00021 2.02886 A35 1.18846 -0.00063 0.00000 -0.04913 -0.04910 1.13936 A36 1.86260 0.00029 0.00000 0.00783 0.00825 1.87085 A37 1.66662 0.00005 0.00000 0.05654 0.05546 1.72207 A38 2.35189 0.00015 0.00000 0.00428 0.00385 2.35574 A39 1.90410 -0.00006 0.00000 -0.00394 -0.00326 1.90084 A40 2.02717 -0.00009 0.00000 -0.00039 -0.00068 2.02649 A41 1.88524 -0.00036 0.00000 -0.00265 -0.00392 1.88132 A42 1.87729 0.00032 0.00000 -0.00628 -0.00590 1.87139 A43 1.92223 -0.00001 0.00000 0.00413 0.00509 1.92732 A44 1.98139 -0.00056 0.00000 -0.00515 -0.00737 1.97402 A45 1.85569 -0.00005 0.00000 0.00430 0.00398 1.85967 A46 1.90380 0.00024 0.00000 0.00107 0.00167 1.90547 A47 1.91865 0.00010 0.00000 0.00233 0.00300 1.92165 A48 1.98275 0.00013 0.00000 0.00341 0.00132 1.98408 A49 1.92227 -0.00013 0.00000 -0.00894 -0.00851 1.91377 A50 1.87332 -0.00010 0.00000 0.00749 0.00837 1.88169 A51 1.91753 0.00009 0.00000 0.00583 0.00667 1.92421 A52 1.90456 -0.00006 0.00000 -0.00595 -0.00564 1.89892 A53 1.85872 0.00006 0.00000 -0.00221 -0.00246 1.85626 D1 0.01607 -0.00008 0.00000 0.01277 0.01252 0.02859 D2 -2.95183 -0.00003 0.00000 0.00315 0.00312 -2.94871 D3 1.82170 0.00061 0.00000 0.02386 0.02345 1.84515 D4 -1.14620 0.00065 0.00000 0.01424 0.01404 -1.13216 D5 -2.72629 -0.00039 0.00000 0.02848 0.02812 -2.69816 D6 0.58899 -0.00035 0.00000 0.01887 0.01872 0.60771 D7 -0.95503 -0.00008 0.00000 -0.06789 -0.06784 -1.02287 D8 3.09348 0.00026 0.00000 -0.04837 -0.04862 3.04486 D9 1.15075 0.00010 0.00000 -0.05376 -0.05384 1.09691 D10 -3.07745 -0.00012 0.00000 -0.08036 -0.08075 3.12498 D11 0.97106 0.00022 0.00000 -0.06084 -0.06153 0.90953 D12 -0.97167 0.00006 0.00000 -0.06623 -0.06675 -1.03843 D13 1.09430 -0.00012 0.00000 -0.07023 -0.06964 1.02466 D14 -1.14037 0.00023 0.00000 -0.05070 -0.05043 -1.19079 D15 -3.08310 0.00006 0.00000 -0.05609 -0.05565 -3.13875 D16 -1.20692 -0.00017 0.00000 -0.08851 -0.08869 -1.29561 D17 0.80840 -0.00005 0.00000 -0.08473 -0.08460 0.72379 D18 2.96829 -0.00034 0.00000 -0.08225 -0.08218 2.88611 D19 1.54905 0.00007 0.00000 -0.10179 -0.10171 1.44734 D20 -2.71882 0.00019 0.00000 -0.09801 -0.09762 -2.81644 D21 -0.55893 -0.00010 0.00000 -0.09553 -0.09519 -0.65412 D22 -2.97366 -0.00014 0.00000 -0.07995 -0.08048 -3.05414 D23 -0.95834 -0.00002 0.00000 -0.07617 -0.07639 -1.03473 D24 1.20155 -0.00031 0.00000 -0.07370 -0.07396 1.12759 D25 2.95684 -0.00018 0.00000 -0.00550 -0.00615 2.95069 D26 -0.01535 0.00026 0.00000 -0.00427 -0.00474 -0.02009 D27 1.36942 -0.00018 0.00000 0.03334 0.03311 1.40253 D28 -0.58964 -0.00046 0.00000 0.02024 0.02068 -0.56895 D29 2.72136 -0.00002 0.00000 0.02148 0.02210 2.74345 D30 -2.17706 -0.00045 0.00000 0.05909 0.05994 -2.11712 D31 -2.96709 0.00006 0.00000 -0.05479 -0.05537 -3.02245 D32 -0.80764 0.00017 0.00000 -0.05151 -0.05219 -0.85983 D33 1.20908 0.00011 0.00000 -0.05463 -0.05493 1.15414 D34 0.56865 -0.00008 0.00000 -0.09791 -0.09795 0.47070 D35 2.72809 0.00003 0.00000 -0.09463 -0.09477 2.63333 D36 -1.53838 -0.00003 0.00000 -0.09775 -0.09751 -1.63589 D37 -1.20699 -0.00027 0.00000 0.03014 0.02997 -1.17702 D38 1.75766 -0.00037 0.00000 0.03909 0.03872 1.79638 D39 -0.00113 0.00057 0.00000 0.01803 0.01789 0.01677 D40 2.97143 0.00011 0.00000 0.01543 0.01511 2.98654 D41 1.33860 -0.00025 0.00000 0.00545 0.00448 1.34307 D42 -2.97008 0.00064 0.00000 0.00909 0.00901 -2.96107 D43 0.00247 0.00018 0.00000 0.00648 0.00623 0.00870 D44 -1.63036 -0.00018 0.00000 -0.00350 -0.00440 -1.63476 D45 0.22994 0.00024 0.00000 -0.03682 -0.03709 0.19284 D46 2.58315 0.00003 0.00000 -0.04063 -0.04007 2.54308 D47 -1.67061 -0.00008 0.00000 -0.03982 -0.03937 -1.70998 D48 0.70579 0.00019 0.00000 -0.03173 -0.03173 0.67406 D49 -1.60131 0.00013 0.00000 -0.03221 -0.03239 -1.63370 D50 2.59769 0.00012 0.00000 -0.05654 -0.05785 2.53984 D51 -1.33690 0.00012 0.00000 -0.04454 -0.04446 -1.38136 D52 2.63918 0.00006 0.00000 -0.04503 -0.04512 2.59407 D53 0.55500 0.00005 0.00000 -0.06935 -0.07058 0.48442 D54 2.84041 0.00010 0.00000 -0.05078 -0.05036 2.79005 D55 0.53330 0.00004 0.00000 -0.05126 -0.05101 0.48230 D56 -1.55088 0.00003 0.00000 -0.07559 -0.07647 -1.62735 D57 1.80763 -0.00013 0.00000 -0.00582 -0.00607 1.80156 D58 -1.83414 -0.00039 0.00000 -0.01002 -0.00987 -1.84402 D59 0.02612 0.00005 0.00000 -0.02650 -0.02622 -0.00010 D60 2.66754 -0.00022 0.00000 -0.03071 -0.03003 2.63751 D61 -2.62888 -0.00006 0.00000 0.00113 0.00081 -2.62807 D62 0.01254 -0.00032 0.00000 -0.00307 -0.00300 0.00954 D63 0.35167 -0.00028 0.00000 0.02619 0.02522 0.37689 D64 -1.22336 0.00007 0.00000 0.07739 0.07675 -1.14661 D65 1.93077 0.00010 0.00000 0.04960 0.04872 1.97949 D66 1.99823 -0.00018 0.00000 0.04319 0.04315 2.04138 D67 0.42320 0.00017 0.00000 0.09440 0.09469 0.51788 D68 -2.70586 0.00021 0.00000 0.06661 0.06666 -2.63920 D69 -1.59512 -0.00024 0.00000 0.00485 0.00465 -1.59047 D70 3.11303 0.00011 0.00000 0.05605 0.05619 -3.11397 D71 -0.01602 0.00015 0.00000 0.02826 0.02816 0.01213 D72 1.53553 0.00025 0.00000 0.02505 0.02463 1.56017 D73 -3.13890 0.00000 0.00000 -0.01311 -0.01331 3.13098 D74 -0.00516 0.00039 0.00000 -0.02319 -0.02313 -0.02829 D75 -2.07675 0.00022 0.00000 0.04620 0.04582 -2.03093 D76 -0.46799 -0.00003 0.00000 0.00804 0.00788 -0.46012 D77 2.66574 0.00036 0.00000 -0.00204 -0.00194 2.66380 D78 1.55580 -0.00003 0.00000 -0.06392 -0.06402 1.49178 D79 0.01274 0.00010 0.00000 -0.04281 -0.04263 -0.02989 D80 -3.11894 0.00013 0.00000 -0.06474 -0.06484 3.09940 D81 -1.20383 0.00035 0.00000 0.07396 0.07475 -1.12909 D82 -0.00491 -0.00030 0.00000 0.04097 0.04064 0.03573 D83 3.13047 0.00001 0.00000 0.03303 0.03293 -3.11978 D84 -0.00659 0.00038 0.00000 0.12750 0.12700 0.12041 D85 -2.16862 0.00038 0.00000 0.13226 0.13207 -2.03654 D86 2.08276 0.00030 0.00000 0.13504 0.13453 2.21729 D87 -2.09958 0.00017 0.00000 0.13807 0.13806 -1.96152 D88 2.02158 0.00017 0.00000 0.14283 0.14313 2.16471 D89 -0.01022 0.00009 0.00000 0.14562 0.14558 0.13536 D90 2.15525 0.00003 0.00000 0.13096 0.13059 2.28584 D91 -0.00678 0.00004 0.00000 0.13572 0.13566 0.12888 D92 -2.03858 -0.00005 0.00000 0.13851 0.13812 -1.90047 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.232446 0.001800 NO RMS Displacement 0.059942 0.001200 NO Predicted change in Energy=-5.394788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411080 -1.159835 1.465910 2 1 0 0.260623 -2.250351 1.404408 3 6 0 0.607798 1.527221 1.163601 4 1 0 0.647168 2.586213 0.861326 5 6 0 -0.526649 -0.358737 2.097256 6 1 0 -1.418525 -0.799811 2.568265 7 6 0 -0.415574 1.032338 1.947120 8 1 0 -1.212620 1.702377 2.304393 9 6 0 -0.093270 -0.681330 -0.585001 10 1 0 0.705623 -1.343552 -0.932391 11 6 0 -0.096045 0.710025 -0.728681 12 1 0 0.667993 1.338779 -1.192456 13 6 0 -1.515942 -1.125313 -0.589691 14 8 0 -2.077835 -2.202671 -0.474313 15 6 0 -1.527594 1.138712 -0.810004 16 8 0 -2.102068 2.208844 -0.926122 17 8 0 -2.349624 -0.002556 -0.751382 18 6 0 1.818111 -0.678373 1.348933 19 1 0 2.334919 -0.919738 2.319876 20 1 0 2.360980 -1.246305 0.548153 21 6 0 1.917602 0.817562 1.088142 22 1 0 2.392649 1.007016 0.088602 23 1 0 2.601836 1.274975 1.856118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102563 0.000000 3 C 2.711155 3.801128 0.000000 4 H 3.801860 4.882285 1.101991 0.000000 5 C 1.385529 2.162877 2.390716 3.402661 0.000000 6 H 2.166161 2.505626 3.390302 4.318089 1.100835 7 C 2.391766 3.395265 1.380617 2.173223 1.403556 8 H 3.395837 4.313290 2.155460 2.514443 2.182121 9 C 2.165543 2.558284 2.902896 3.649239 2.736126 10 H 2.423295 2.545769 3.555853 4.320173 3.415716 11 C 2.927420 3.666212 2.178058 2.569157 3.051818 12 H 3.657320 4.448765 2.364347 2.403028 3.889850 13 C 2.817819 2.897987 3.823643 4.534305 2.964123 14 O 3.323653 3.000042 4.879292 5.669478 3.524093 15 C 3.771149 4.425730 2.933592 3.101322 3.420001 16 O 4.835880 5.558606 3.489259 3.300860 4.267930 17 O 3.725206 4.063668 3.841058 4.275899 3.400711 18 C 1.491720 2.213586 2.522667 3.502341 2.481946 19 H 2.118504 2.628938 3.210533 4.155426 2.924526 20 H 2.156819 2.480481 3.338393 4.209919 3.394982 21 C 2.514442 3.501099 1.491609 2.189424 2.894193 22 H 3.243276 4.109418 2.147539 2.477431 3.797666 23 H 3.298481 4.255966 2.125887 2.555325 3.537596 6 7 8 9 10 6 H 0.000000 7 C 2.179106 0.000000 8 H 2.524474 1.100853 0.000000 9 C 3.422488 3.074439 3.909424 0.000000 10 H 4.130647 3.897887 4.840879 1.094279 0.000000 11 C 3.859846 2.714019 3.380982 1.398756 2.213899 12 H 4.803139 3.335410 3.987086 2.242623 2.695172 13 C 3.176181 3.507375 4.057530 1.490349 2.258411 14 O 3.414672 4.369409 4.870236 2.503045 2.948824 15 C 3.896469 2.974835 3.180628 2.328189 3.341238 16 O 4.661542 3.533263 3.388783 3.536204 4.527989 17 O 3.538730 3.477566 3.679311 2.362107 3.341492 18 C 3.460828 2.876406 3.970668 2.719096 2.623839 19 H 3.763564 3.393340 4.411434 3.793580 3.662166 20 H 4.308696 3.854682 4.954767 2.761626 2.222988 21 C 3.992042 2.495532 3.472816 3.014911 3.197165 22 H 4.892687 3.367617 4.288498 3.079617 3.068168 23 H 4.579868 3.028518 3.864415 4.129139 4.269437 11 12 13 14 15 11 C 0.000000 12 H 1.092782 0.000000 13 C 2.324627 3.347334 0.000000 14 O 3.532137 4.538410 1.220548 0.000000 15 C 1.496569 2.237610 2.274748 3.402983 0.000000 16 O 2.511886 2.915679 3.401960 4.434657 1.220117 17 O 2.363663 3.331626 1.407747 2.234086 1.407714 18 C 3.147717 3.442431 3.882516 4.563563 4.376820 19 H 4.226040 4.496222 4.830835 5.378272 5.380741 20 H 3.390355 3.546630 4.042259 4.654370 4.759612 21 C 2.714256 2.652229 4.287087 5.246579 3.946578 22 H 2.636238 2.173848 4.503775 5.532105 4.024070 23 H 3.778746 3.610765 5.357188 6.278874 4.917212 16 17 18 19 20 16 O 0.000000 17 O 2.232063 0.000000 18 C 5.373984 4.715725 0.000000 19 H 6.325455 5.676159 1.126090 0.000000 20 H 5.833553 5.042370 1.121829 1.801757 0.000000 21 C 4.706451 4.718650 1.521752 2.170145 2.178926 22 H 4.761989 4.920768 2.181527 2.948609 2.299923 23 H 5.544339 5.740043 2.164955 2.258999 2.850549 21 22 23 21 C 0.000000 22 H 1.122783 0.000000 23 H 1.125695 1.799909 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 -1.290016 -1.324609 -0.361276 2 1 0 -1.101067 -2.409181 -0.300891 3 6 0 -1.357016 1.382731 -0.234057 4 1 0 -1.249116 2.464638 -0.054561 5 6 0 -0.890346 -0.605858 -1.476334 6 1 0 -0.404539 -1.109059 -2.326403 7 6 0 -0.936245 0.795402 -1.410534 8 1 0 -0.495622 1.411071 -2.209710 9 6 0 0.264641 -0.682952 1.002869 10 1 0 -0.183268 -1.291647 1.794270 11 6 0 0.309310 0.715087 0.999453 12 1 0 -0.079942 1.401266 1.755636 13 6 0 1.456553 -1.161436 0.246867 14 8 0 1.886325 -2.258893 -0.070343 15 6 0 1.527579 1.112109 0.226204 16 8 0 2.038620 2.173091 -0.092922 17 8 0 2.206175 -0.050781 -0.184714 18 6 0 -2.401763 -0.798635 0.482878 19 1 0 -3.367403 -1.109998 -0.005660 20 1 0 -2.386094 -1.280656 1.495751 21 6 0 -2.378884 0.716367 0.624221 22 1 0 -2.216409 1.004128 1.697272 23 1 0 -3.388388 1.122859 0.336374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582180 0.8428710 0.6433295 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 467.5797524608 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.002562 -0.006908 0.011170 Ang= -1.53 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) = -0.504749291783E-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 0.005593206 -0.004230886 0.002168380 2 1 -0.000146773 0.000095123 -0.000199852 3 6 0.010108920 0.003910757 -0.001881766 4 1 -0.002758281 0.001008085 0.001256730 5 6 -0.004022117 0.003491951 0.001195254 6 1 -0.000338725 0.000824018 -0.000408158 7 6 -0.006594134 -0.002058781 0.003139352 8 1 -0.000968106 -0.001247806 0.000551432 9 6 -0.000680147 -0.002862530 -0.006543634 10 1 -0.000858293 -0.001568236 0.002499073 11 6 -0.006156542 0.007232545 -0.004153632 12 1 0.001274268 -0.001232747 -0.000428819 13 6 0.000212347 -0.002358787 0.002446382 14 8 0.000097648 -0.000113612 -0.001255329 15 6 0.002652833 0.000032531 0.001086353 16 8 0.000852564 0.000119868 -0.000250794 17 8 0.000229268 -0.000137611 0.001343674 18 6 -0.000473392 -0.000341417 -0.001184636 19 1 0.000179645 -0.000108367 -0.000050121 20 1 -0.000023259 0.000102735 -0.000073233 21 6 0.001349421 -0.000463307 0.000420434 22 1 0.000703942 -0.000558710 0.000173103 23 1 -0.000234294 0.000465182 0.000149809 ------------------------------------------------------------------- Cartesian Forces: Max 0.010108920 RMS 0.002630020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007483080 RMS 0.001261655 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 31 37 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 --- -0.19597 -0.00026 0.00374 0.00467 0.00718 Eigenvalues --- 0.01021 0.01625 0.01680 0.01814 0.02096 Eigenvalues --- 0.02322 0.02738 0.02971 0.03022 0.03416 Eigenvalues --- 0.03643 0.03670 0.03929 0.04123 0.04126 Eigenvalues --- 0.04320 0.04337 0.04995 0.05714 0.06039 Eigenvalues --- 0.06371 0.06913 0.07061 0.07355 0.07629 Eigenvalues --- 0.07970 0.08412 0.08937 0.09654 0.10481 Eigenvalues --- 0.11270 0.11897 0.14858 0.16049 0.19057 Eigenvalues --- 0.23694 0.27906 0.28839 0.30203 0.31499 Eigenvalues --- 0.32230 0.32258 0.32315 0.32436 0.32883 Eigenvalues --- 0.33317 0.35023 0.36424 0.36556 0.37127 Eigenvalues --- 0.37916 0.39905 0.43753 0.45611 0.55163 Eigenvalues --- 0.69784 1.18338 1.19164 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 0.54384 0.26663 0.26583 -0.22973 0.18721 D42 D30 D39 R6 D60 1 -0.16678 0.14615 -0.14253 -0.14096 0.13497 RFO step: Lambda0=1.288015077D-04 Lambda=-1.82242128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07543888 RMS(Int)= 0.00272053 Iteration 2 RMS(Cart)= 0.00329097 RMS(Int)= 0.00078228 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00078227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08354 -0.00006 0.00000 -0.00016 -0.00016 2.08338 R2 2.61827 0.00531 0.00000 0.00990 0.01068 2.62895 R3 4.09228 0.00404 0.00000 -0.00009 -0.00048 4.09181 R4 2.81894 0.00111 0.00000 -0.00138 -0.00152 2.81742 R5 2.08246 0.00053 0.00000 0.00050 0.00050 2.08296 R6 2.60899 0.00748 0.00000 0.01786 0.01796 2.62695 R7 2.81873 0.00192 0.00000 -0.00142 -0.00145 2.81728 R8 2.08028 -0.00005 0.00000 -0.00050 -0.00014 2.08014 R9 2.65234 -0.00094 0.00000 -0.00962 -0.00878 2.64355 R10 6.00211 -0.00079 0.00000 -0.10635 -0.10683 5.89528 R11 2.08031 0.00012 0.00000 -0.00042 -0.00042 2.07989 R12 5.62162 0.00238 0.00000 -0.13190 -0.13144 5.49018 R13 2.06789 -0.00047 0.00000 -0.00187 -0.00187 2.06602 R14 2.64327 0.00470 0.00000 0.01501 0.01392 2.65718 R15 2.81635 -0.00037 0.00000 -0.00127 -0.00112 2.81523 R16 2.06506 0.00036 0.00000 0.00032 0.00032 2.06538 R17 2.82811 -0.00417 0.00000 -0.01047 -0.01111 2.81699 R18 2.30650 -0.00006 0.00000 -0.00005 -0.00005 2.30645 R19 2.66026 0.00067 0.00000 0.00101 0.00180 2.66205 R20 2.30569 -0.00027 0.00000 0.00074 0.00074 2.30643 R21 2.66019 0.00162 0.00000 0.00151 0.00149 2.66168 R22 2.12800 0.00006 0.00000 -0.00040 -0.00040 2.12760 R23 2.11995 -0.00001 0.00000 0.00142 0.00142 2.12137 R24 2.87570 0.00171 0.00000 0.00146 0.00124 2.87693 R25 2.12175 0.00005 0.00000 -0.00102 -0.00102 2.12074 R26 2.12726 0.00015 0.00000 0.00088 0.00088 2.12814 A1 2.10010 0.00019 0.00000 -0.00636 -0.00569 2.09441 A2 1.70514 -0.00125 0.00000 0.00762 0.00788 1.71302 A3 2.03037 0.00035 0.00000 -0.00410 -0.00362 2.02675 A4 1.71749 -0.00112 0.00000 -0.02174 -0.02330 1.69418 A5 2.08002 -0.00062 0.00000 0.01685 0.01564 2.09565 A6 1.64495 0.00263 0.00000 -0.00088 0.00038 1.64533 A7 2.12541 -0.00286 0.00000 -0.02291 -0.02227 2.10314 A8 1.99540 0.00335 0.00000 0.02603 0.02668 2.02207 A9 2.10490 -0.00037 0.00000 -0.01278 -0.01440 2.09050 A10 2.10788 0.00030 0.00000 -0.00283 -0.00236 2.10552 A11 2.06093 0.00032 0.00000 0.00419 0.00292 2.06385 A12 2.10249 -0.00057 0.00000 -0.00172 -0.00097 2.10153 A13 1.20307 0.00106 0.00000 0.00539 0.00443 1.20750 A14 2.06534 0.00006 0.00000 -0.00271 -0.00292 2.06242 A15 2.09750 0.00084 0.00000 0.00802 0.00800 2.10550 A16 1.30600 0.00240 0.00000 -0.02629 -0.02633 1.27967 A17 2.10741 -0.00068 0.00000 -0.00502 -0.00482 2.10259 A18 1.67599 -0.00067 0.00000 0.05443 0.05341 1.72940 A19 1.57917 -0.00025 0.00000 -0.02422 -0.02279 1.55639 A20 1.56770 -0.00058 0.00000 -0.01983 -0.01826 1.54944 A21 1.89393 0.00032 0.00000 -0.01724 -0.01897 1.87496 A22 1.73096 -0.00031 0.00000 0.02553 0.02535 1.75631 A23 2.17828 0.00085 0.00000 0.01940 0.01913 2.19741 A24 2.11254 -0.00025 0.00000 -0.01005 -0.01001 2.10253 A25 1.86932 -0.00031 0.00000 -0.00228 -0.00188 1.86744 A26 2.23259 -0.00155 0.00000 -0.02408 -0.02382 2.20877 A27 1.86754 0.00053 0.00000 0.00067 0.00041 1.86795 A28 2.07250 0.00141 0.00000 0.02441 0.02470 2.09720 A29 1.50782 0.00127 0.00000 0.01518 0.01390 1.52172 A30 1.58139 0.00001 0.00000 -0.01214 -0.01170 1.56969 A31 1.62144 -0.00151 0.00000 0.01729 0.01750 1.63895 A32 2.34916 0.00065 0.00000 0.00229 0.00250 2.35166 A33 1.90507 -0.00126 0.00000 -0.00131 -0.00169 1.90338 A34 2.02886 0.00061 0.00000 -0.00073 -0.00073 2.02814 A35 1.13936 0.00212 0.00000 0.03743 0.03680 1.17616 A36 1.87085 -0.00049 0.00000 0.01065 0.01195 1.88280 A37 1.72207 -0.00107 0.00000 -0.06198 -0.06352 1.65855 A38 2.35574 -0.00025 0.00000 -0.00253 -0.00332 2.35242 A39 1.90084 -0.00035 0.00000 0.00108 0.00154 1.90238 A40 2.02649 0.00058 0.00000 0.00151 0.00184 2.02833 A41 1.88132 0.00135 0.00000 0.00319 0.00230 1.88363 A42 1.87139 -0.00084 0.00000 0.00575 0.00638 1.87778 A43 1.92732 -0.00002 0.00000 -0.00806 -0.00673 1.92059 A44 1.97402 0.00152 0.00000 0.01003 0.00678 1.98080 A45 1.85967 0.00021 0.00000 -0.00235 -0.00283 1.85684 A46 1.90547 -0.00079 0.00000 -0.00140 -0.00032 1.90515 A47 1.92165 -0.00019 0.00000 -0.00434 -0.00356 1.91809 A48 1.98408 -0.00029 0.00000 0.00156 -0.00159 1.98249 A49 1.91377 0.00045 0.00000 0.00681 0.00756 1.92132 A50 1.88169 -0.00001 0.00000 -0.00892 -0.00769 1.87400 A51 1.92421 -0.00021 0.00000 -0.00505 -0.00410 1.92010 A52 1.89892 0.00017 0.00000 0.00285 0.00364 1.90256 A53 1.85626 -0.00009 0.00000 0.00273 0.00234 1.85860 D1 0.02859 0.00039 0.00000 -0.00410 -0.00423 0.02437 D2 -2.94871 0.00003 0.00000 -0.00148 -0.00135 -2.95006 D3 1.84515 -0.00176 0.00000 -0.01080 -0.01119 1.83396 D4 -1.13216 -0.00212 0.00000 -0.00819 -0.00832 -1.14048 D5 -2.69816 0.00050 0.00000 -0.02057 -0.02108 -2.71924 D6 0.60771 0.00015 0.00000 -0.01795 -0.01820 0.58951 D7 -1.02287 0.00047 0.00000 0.09426 0.09435 -0.92852 D8 3.04486 -0.00029 0.00000 0.08579 0.08540 3.13026 D9 1.09691 0.00008 0.00000 0.08275 0.08286 1.17977 D10 3.12498 0.00088 0.00000 0.10442 0.10412 -3.05408 D11 0.90953 0.00012 0.00000 0.09595 0.09517 1.00470 D12 -1.03843 0.00049 0.00000 0.09291 0.09264 -0.94579 D13 1.02466 0.00114 0.00000 0.09108 0.09195 1.11661 D14 -1.19079 0.00038 0.00000 0.08261 0.08300 -1.10780 D15 -3.13875 0.00075 0.00000 0.07956 0.08046 -3.05829 D16 -1.29561 0.00027 0.00000 0.10702 0.10684 -1.18877 D17 0.72379 0.00004 0.00000 0.10325 0.10351 0.82731 D18 2.88611 0.00089 0.00000 0.09876 0.09866 2.98477 D19 1.44734 0.00014 0.00000 0.12206 0.12235 1.56969 D20 -2.81644 -0.00010 0.00000 0.11828 0.11903 -2.69741 D21 -0.65412 0.00076 0.00000 0.11380 0.11417 -0.53995 D22 -3.05414 0.00025 0.00000 0.09958 0.09838 -2.95576 D23 -1.03473 0.00002 0.00000 0.09580 0.09506 -0.93967 D24 1.12759 0.00088 0.00000 0.09131 0.09020 1.21779 D25 2.95069 0.00043 0.00000 0.00665 0.00630 2.95700 D26 -0.02009 -0.00098 0.00000 0.00525 0.00511 -0.01498 D27 1.40253 -0.00007 0.00000 -0.04351 -0.04291 1.35962 D28 -0.56895 0.00154 0.00000 -0.01844 -0.01786 -0.58681 D29 2.74345 0.00013 0.00000 -0.01984 -0.01905 2.72440 D30 -2.11712 0.00103 0.00000 -0.06860 -0.06707 -2.18419 D31 -3.02245 -0.00043 0.00000 0.08178 0.08187 -2.94059 D32 -0.85983 -0.00057 0.00000 0.08152 0.08114 -0.77868 D33 1.15414 -0.00044 0.00000 0.08344 0.08364 1.23778 D34 0.47070 -0.00024 0.00000 0.11447 0.11450 0.58520 D35 2.63333 -0.00038 0.00000 0.11421 0.11378 2.74710 D36 -1.63589 -0.00026 0.00000 0.11613 0.11627 -1.51962 D37 -1.17702 0.00054 0.00000 -0.05288 -0.05353 -1.23054 D38 1.79638 0.00099 0.00000 -0.05500 -0.05611 1.74028 D39 0.01677 -0.00162 0.00000 -0.02906 -0.02926 -0.01250 D40 2.98654 -0.00005 0.00000 -0.02633 -0.02677 2.95977 D41 1.34307 0.00075 0.00000 -0.03005 -0.03135 1.31172 D42 -2.96107 -0.00206 0.00000 -0.02635 -0.02625 -2.98733 D43 0.00870 -0.00049 0.00000 -0.02361 -0.02376 -0.01506 D44 -1.63476 0.00031 0.00000 -0.02734 -0.02834 -1.66310 D45 0.19284 -0.00067 0.00000 0.06829 0.06788 0.26072 D46 2.54308 -0.00008 0.00000 0.07081 0.07057 2.61365 D47 -1.70998 0.00048 0.00000 0.06997 0.06965 -1.64033 D48 0.67406 0.00006 0.00000 0.05972 0.05916 0.73322 D49 -1.63370 0.00016 0.00000 0.06613 0.06533 -1.56837 D50 2.53984 0.00019 0.00000 0.08858 0.08714 2.62697 D51 -1.38136 -0.00012 0.00000 0.07556 0.07576 -1.30560 D52 2.59407 -0.00001 0.00000 0.08198 0.08192 2.67599 D53 0.48442 0.00001 0.00000 0.10442 0.10373 0.58815 D54 2.79005 0.00065 0.00000 0.07974 0.08007 2.87012 D55 0.48230 0.00075 0.00000 0.08616 0.08623 0.56853 D56 -1.62735 0.00078 0.00000 0.10860 0.10804 -1.51931 D57 1.80156 -0.00016 0.00000 -0.04153 -0.04119 1.76037 D58 -1.84402 0.00119 0.00000 -0.03060 -0.02972 -1.87374 D59 -0.00010 -0.00008 0.00000 -0.01153 -0.01129 -0.01139 D60 2.63751 0.00127 0.00000 -0.00061 0.00018 2.63768 D61 -2.62807 -0.00051 0.00000 -0.02077 -0.02124 -2.64931 D62 0.00954 0.00084 0.00000 -0.00985 -0.00978 -0.00024 D63 0.37689 0.00082 0.00000 -0.04451 -0.04631 0.33058 D64 -1.14661 -0.00037 0.00000 -0.04220 -0.04335 -1.18996 D65 1.97949 -0.00027 0.00000 -0.02088 -0.02292 1.95657 D66 2.04138 -0.00011 0.00000 -0.05444 -0.05472 1.98667 D67 0.51788 -0.00130 0.00000 -0.05213 -0.05175 0.46613 D68 -2.63920 -0.00121 0.00000 -0.03081 -0.03132 -2.67052 D69 -1.59047 0.00069 0.00000 -0.03528 -0.03523 -1.62569 D70 -3.11397 -0.00050 0.00000 -0.03296 -0.03226 3.13695 D71 0.01213 -0.00040 0.00000 -0.01164 -0.01184 0.00030 D72 1.56017 -0.00137 0.00000 -0.03093 -0.03226 1.52790 D73 3.13098 0.00012 0.00000 0.02347 0.02289 -3.12932 D74 -0.02829 -0.00100 0.00000 0.02835 0.02840 0.00011 D75 -2.03093 -0.00114 0.00000 -0.03688 -0.03760 -2.06852 D76 -0.46012 0.00035 0.00000 0.01752 0.01755 -0.44256 D77 2.66380 -0.00077 0.00000 0.02239 0.02306 2.68686 D78 1.49178 0.00054 0.00000 0.05143 0.05034 1.54212 D79 -0.02989 -0.00023 0.00000 0.02942 0.02966 -0.00023 D80 3.09940 -0.00015 0.00000 0.04638 0.04587 -3.13791 D81 -1.12909 -0.00112 0.00000 -0.05593 -0.05410 -1.18319 D82 0.03573 0.00078 0.00000 -0.03538 -0.03565 0.00008 D83 -3.11978 -0.00011 0.00000 -0.03159 -0.03135 3.13205 D84 0.12041 -0.00082 0.00000 -0.15164 -0.15223 -0.03182 D85 -2.03654 -0.00104 0.00000 -0.15785 -0.15784 -2.19439 D86 2.21729 -0.00091 0.00000 -0.15995 -0.16046 2.05683 D87 -1.96152 -0.00019 0.00000 -0.16433 -0.16446 -2.12598 D88 2.16471 -0.00041 0.00000 -0.17054 -0.17007 1.99464 D89 0.13536 -0.00028 0.00000 -0.17264 -0.17269 -0.03733 D90 2.28584 0.00012 0.00000 -0.15819 -0.15883 2.12700 D91 0.12888 -0.00009 0.00000 -0.16439 -0.16444 -0.03556 D92 -1.90047 0.00003 0.00000 -0.16650 -0.16706 -2.06753 Item Value Threshold Converged? Maximum Force 0.007483 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.260616 0.001800 NO RMS Displacement 0.075335 0.001200 NO Predicted change in Energy=-1.055024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451648 -1.166046 1.466148 2 1 0 0.334094 -2.261742 1.433216 3 6 0 0.573884 1.524393 1.133848 4 1 0 0.562167 2.582139 0.824006 5 6 0 -0.514183 -0.381195 2.087894 6 1 0 -1.388341 -0.844729 2.570242 7 6 0 -0.455743 1.005148 1.910182 8 1 0 -1.288888 1.645424 2.237754 9 6 0 -0.127237 -0.733781 -0.575058 10 1 0 0.617053 -1.458901 -0.914931 11 6 0 -0.058451 0.660203 -0.746084 12 1 0 0.747131 1.217582 -1.230758 13 6 0 -1.571517 -1.096719 -0.533812 14 8 0 -2.191846 -2.140656 -0.411095 15 6 0 -1.460746 1.161675 -0.811236 16 8 0 -1.975664 2.258479 -0.957957 17 8 0 -2.343853 0.072336 -0.679550 18 6 0 1.840247 -0.649472 1.299508 19 1 0 2.427048 -0.950572 2.211982 20 1 0 2.334838 -1.150671 0.425231 21 6 0 1.909817 0.862672 1.137314 22 1 0 2.471307 1.123122 0.201189 23 1 0 2.497872 1.296802 1.994030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102476 0.000000 3 C 2.713637 3.805514 0.000000 4 H 3.804399 4.887365 1.102255 0.000000 5 C 1.391182 2.164401 2.392772 3.396659 0.000000 6 H 2.169753 2.503505 3.395039 4.312452 1.100762 7 C 2.394704 3.394689 1.390123 2.168598 1.398909 8 H 3.395468 4.306657 2.168681 2.510483 2.174813 9 C 2.165291 2.565279 2.917410 3.664421 2.713919 10 H 2.404716 2.497682 3.619309 4.399650 3.384982 11 C 2.913650 3.666225 2.163519 2.558161 3.053462 12 H 3.611411 4.401483 2.390713 2.473516 3.893642 13 C 2.845672 2.976211 3.775455 4.464333 2.916037 14 O 3.385553 3.129939 4.844450 5.604896 3.486431 15 C 3.776508 4.469765 2.838069 2.963766 3.417804 16 O 4.847216 5.611157 3.378568 3.117809 4.287309 17 O 3.735296 4.133171 3.729621 4.123681 3.348452 18 C 1.490914 2.210382 2.521271 3.507549 2.497371 19 H 2.122475 2.589614 3.274453 4.228984 2.998404 20 H 2.151778 2.500698 3.280101 4.151537 3.387249 21 C 2.519937 3.511755 1.490840 2.207009 2.885582 22 H 3.304457 4.188422 2.151996 2.482226 3.838721 23 H 3.245198 4.202342 2.119774 2.601539 3.449197 6 7 8 9 10 6 H 0.000000 7 C 2.174273 0.000000 8 H 2.514219 1.100630 0.000000 9 C 3.390517 3.050936 3.862896 0.000000 10 H 4.067584 3.899192 4.817558 1.093289 0.000000 11 C 3.877040 2.707873 3.374600 1.406120 2.230565 12 H 4.822962 3.370095 4.044626 2.236578 2.698190 13 C 3.119648 3.411145 3.909067 1.489755 2.250837 14 O 3.348644 4.277671 4.708093 2.503756 2.934034 15 C 3.932593 2.905280 3.091907 2.329545 3.345956 16 O 4.735296 3.479543 3.325669 3.537925 4.532433 17 O 3.509296 3.337936 3.478250 2.360959 3.341714 18 C 3.475151 2.895213 3.992285 2.718841 2.656148 19 H 3.833634 3.496628 4.532994 3.786682 3.648570 20 H 4.307753 3.826223 4.922883 2.690016 2.200414 21 C 3.980747 2.492689 3.472086 3.103299 3.357476 22 H 4.937786 3.391489 4.308070 3.286804 3.369098 23 H 4.474464 2.969164 3.810576 4.196985 4.426447 11 12 13 14 15 11 C 0.000000 12 H 1.092952 0.000000 13 C 2.328348 3.349306 0.000000 14 O 3.536722 4.537312 1.220521 0.000000 15 C 1.490687 2.248076 2.278065 3.405879 0.000000 16 O 2.505011 2.927712 3.405963 4.438263 1.220510 17 O 2.360736 3.342095 1.408698 2.234392 1.408503 18 C 3.082978 3.329120 3.898875 4.626831 4.316486 19 H 4.185983 4.401757 4.852759 5.443438 5.358766 20 H 3.221658 3.297231 4.022721 4.708543 4.613269 21 C 2.731714 2.661872 4.330307 5.314244 3.904733 22 H 2.740674 2.243251 4.670369 5.724695 4.060484 23 H 3.801089 3.670235 5.355265 6.292392 4.853703 16 17 18 19 20 16 O 0.000000 17 O 2.234344 0.000000 18 C 5.302217 4.684482 0.000000 19 H 6.303205 5.671754 1.125880 0.000000 20 H 5.667093 4.960487 1.122578 1.800284 0.000000 21 C 4.629838 4.692476 1.522408 2.170321 2.177442 22 H 4.733730 5.006557 2.178677 2.888850 2.288876 23 H 5.445326 5.664773 2.168597 2.259028 2.911672 21 22 23 21 C 0.000000 22 H 1.122246 0.000000 23 H 1.126162 1.801431 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 -1.309773 -1.358181 -0.295922 2 1 0 -1.161842 -2.445814 -0.192842 3 6 0 -1.307226 1.355453 -0.298534 4 1 0 -1.157937 2.441542 -0.184122 5 6 0 -0.866796 -0.701199 -1.439396 6 1 0 -0.387840 -1.260450 -2.257635 7 6 0 -0.858128 0.697682 -1.437872 8 1 0 -0.360372 1.253596 -2.246936 9 6 0 0.281650 -0.705958 1.019548 10 1 0 -0.132673 -1.348592 1.800981 11 6 0 0.277785 0.700157 1.020232 12 1 0 -0.145315 1.349549 1.790828 13 6 0 1.476091 -1.137772 0.240948 14 8 0 1.957134 -2.216504 -0.066636 15 6 0 1.470577 1.140285 0.241975 16 8 0 1.949600 2.221746 -0.059063 17 8 0 2.167542 0.003262 -0.211122 18 6 0 -2.393313 -0.761250 0.536206 19 1 0 -3.375646 -1.144539 0.141599 20 1 0 -2.312195 -1.127884 1.594120 21 6 0 -2.406093 0.760955 0.514895 22 1 0 -2.368921 1.160080 1.563110 23 1 0 -3.380109 1.113442 0.072984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578051 0.8541719 0.6489321 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 468.3417424225 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.012324 0.004701 -0.006510 Ang= 1.69 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) = -0.514336482753E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.001381129 -0.000872912 0.000386118 2 1 -0.000091629 0.000040035 -0.000095427 3 6 0.002582778 0.001056039 -0.000432170 4 1 -0.000746006 0.000193781 0.000312287 5 6 -0.000978148 0.000809696 0.000184501 6 1 -0.000185085 0.000310427 -0.000267464 7 6 -0.001568807 -0.000916840 0.000851414 8 1 -0.000170419 -0.000322991 0.000284940 9 6 -0.000327688 -0.000800068 -0.001495870 10 1 -0.000194501 -0.000312440 0.000621051 11 6 -0.001152463 0.001953184 -0.000949653 12 1 0.000313249 -0.000424771 -0.000094354 13 6 0.000115881 -0.000575615 0.000778506 14 8 0.000061867 -0.000019054 -0.000295516 15 6 0.000536539 0.000023102 0.000080492 16 8 0.000154113 0.000025359 -0.000030354 17 8 0.000013694 -0.000016892 0.000318140 18 6 -0.000121873 -0.000187047 -0.000267511 19 1 -0.000110647 0.000066025 0.000123199 20 1 0.000169552 -0.000110651 0.000118781 21 6 0.000221183 0.000045692 -0.000011374 22 1 0.000028628 -0.000118328 -0.000062734 23 1 0.000068652 0.000154268 -0.000057004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582778 RMS 0.000650581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862645 RMS 0.000297564 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 25 29 30 31 32 33 34 36 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 --- -0.19538 0.00125 0.00377 0.00423 0.00700 Eigenvalues --- 0.01030 0.01612 0.01682 0.01814 0.02104 Eigenvalues --- 0.02323 0.02742 0.02963 0.03035 0.03410 Eigenvalues --- 0.03672 0.03674 0.03919 0.04121 0.04142 Eigenvalues --- 0.04302 0.04358 0.04994 0.05720 0.06035 Eigenvalues --- 0.06452 0.06939 0.07106 0.07371 0.07665 Eigenvalues --- 0.07987 0.08412 0.09137 0.09699 0.10505 Eigenvalues --- 0.11305 0.11917 0.14885 0.16110 0.19088 Eigenvalues --- 0.23755 0.28029 0.28891 0.30252 0.31570 Eigenvalues --- 0.32238 0.32264 0.32327 0.32509 0.32987 Eigenvalues --- 0.33339 0.35043 0.36531 0.36584 0.37161 Eigenvalues --- 0.38015 0.40044 0.44065 0.45624 0.55285 Eigenvalues --- 0.69943 1.18341 1.19169 Eigenvectors required to have negative eigenvalues: R3 A16 R12 R14 D28 1 0.54465 0.26642 0.26632 -0.22755 0.18470 D42 D30 D39 R6 D60 1 -0.16652 0.14685 -0.14272 -0.13977 0.13444 RFO step: Lambda0=4.288047530D-06 Lambda=-1.36995340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01078588 RMS(Int)= 0.00008072 Iteration 2 RMS(Cart)= 0.00009493 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08338 -0.00003 0.00000 -0.00025 -0.00025 2.08313 R2 2.62895 0.00117 0.00000 0.00416 0.00413 2.63308 R3 4.09181 0.00086 0.00000 -0.00453 -0.00452 4.08729 R4 2.81742 0.00027 0.00000 -0.00042 -0.00043 2.81699 R5 2.08296 0.00011 0.00000 0.00021 0.00021 2.08317 R6 2.62695 0.00186 0.00000 0.00655 0.00655 2.63350 R7 2.81728 0.00032 0.00000 -0.00088 -0.00088 2.81640 R8 2.08014 -0.00002 0.00000 -0.00013 -0.00014 2.08000 R9 2.64355 -0.00049 0.00000 -0.00360 -0.00359 2.63996 R10 5.89528 -0.00031 0.00000 -0.04714 -0.04714 5.84814 R11 2.07989 0.00003 0.00000 -0.00001 -0.00001 2.07988 R12 5.49018 0.00061 0.00000 -0.02569 -0.02569 5.46450 R13 2.06602 -0.00012 0.00000 -0.00072 -0.00072 2.06530 R14 2.65718 0.00118 0.00000 0.00545 0.00545 2.66263 R15 2.81523 -0.00014 0.00000 -0.00112 -0.00111 2.81412 R16 2.06538 0.00006 0.00000 -0.00004 -0.00004 2.06534 R17 2.81699 -0.00079 0.00000 -0.00323 -0.00323 2.81376 R18 2.30645 -0.00004 0.00000 0.00004 0.00004 2.30649 R19 2.66205 0.00020 0.00000 0.00079 0.00078 2.66284 R20 2.30643 -0.00004 0.00000 0.00007 0.00007 2.30650 R21 2.66168 0.00038 0.00000 0.00111 0.00111 2.66280 R22 2.12760 0.00002 0.00000 0.00048 0.00048 2.12808 R23 2.12137 0.00003 0.00000 -0.00034 -0.00034 2.12103 R24 2.87693 0.00060 0.00000 0.00131 0.00131 2.87824 R25 2.12074 0.00004 0.00000 0.00030 0.00030 2.12103 R26 2.12814 0.00005 0.00000 -0.00005 -0.00005 2.12809 A1 2.09441 -0.00001 0.00000 -0.00107 -0.00107 2.09334 A2 1.71302 -0.00026 0.00000 -0.00178 -0.00179 1.71123 A3 2.02675 0.00010 0.00000 0.00305 0.00307 2.02982 A4 1.69418 -0.00024 0.00000 -0.00409 -0.00409 1.69009 A5 2.09565 -0.00011 0.00000 -0.00273 -0.00275 2.09291 A6 1.64533 0.00056 0.00000 0.00809 0.00808 1.65341 A7 2.10314 -0.00071 0.00000 -0.01028 -0.01027 2.09287 A8 2.02207 0.00082 0.00000 0.00856 0.00859 2.03067 A9 2.09050 -0.00007 0.00000 0.00217 0.00212 2.09262 A10 2.10552 0.00013 0.00000 0.00269 0.00270 2.10822 A11 2.06385 0.00010 0.00000 -0.00049 -0.00052 2.06332 A12 2.10153 -0.00021 0.00000 -0.00233 -0.00231 2.09922 A13 1.20750 0.00022 0.00000 0.00552 0.00550 1.21299 A14 2.06242 0.00003 0.00000 0.00112 0.00110 2.06352 A15 2.10550 0.00022 0.00000 0.00299 0.00299 2.10850 A16 1.27967 0.00042 0.00000 0.00300 0.00301 1.28268 A17 2.10259 -0.00020 0.00000 -0.00392 -0.00391 2.09868 A18 1.72940 -0.00012 0.00000 -0.00316 -0.00317 1.72623 A19 1.55639 0.00003 0.00000 0.00207 0.00207 1.55845 A20 1.54944 -0.00012 0.00000 -0.00184 -0.00186 1.54758 A21 1.87496 0.00004 0.00000 0.00148 0.00148 1.87644 A22 1.75631 -0.00009 0.00000 -0.00777 -0.00777 1.74854 A23 2.19741 0.00018 0.00000 0.00416 0.00416 2.20157 A24 2.10253 -0.00006 0.00000 -0.00019 -0.00020 2.10232 A25 1.86744 -0.00003 0.00000 -0.00008 -0.00010 1.86734 A26 2.20877 -0.00042 0.00000 -0.00825 -0.00824 2.20053 A27 1.86795 0.00005 0.00000 -0.00024 -0.00024 1.86771 A28 2.09720 0.00045 0.00000 0.00746 0.00745 2.10465 A29 1.52172 0.00033 0.00000 0.01012 0.01013 1.53185 A30 1.56969 -0.00002 0.00000 0.00223 0.00224 1.57193 A31 1.63895 -0.00036 0.00000 -0.01241 -0.01243 1.62651 A32 2.35166 0.00012 0.00000 0.00059 0.00056 2.35222 A33 1.90338 -0.00027 0.00000 -0.00088 -0.00086 1.90252 A34 2.02814 0.00015 0.00000 0.00028 0.00028 2.02842 A35 1.17616 0.00048 0.00000 0.00649 0.00649 1.18264 A36 1.88280 -0.00006 0.00000 -0.00357 -0.00356 1.87923 A37 1.65855 -0.00031 0.00000 -0.00621 -0.00623 1.65233 A38 2.35242 -0.00004 0.00000 -0.00043 -0.00043 2.35199 A39 1.90238 -0.00008 0.00000 0.00007 0.00008 1.90246 A40 2.02833 0.00011 0.00000 0.00040 0.00038 2.02871 A41 1.88363 0.00032 0.00000 0.00113 0.00111 1.88474 A42 1.87778 -0.00018 0.00000 -0.00259 -0.00256 1.87521 A43 1.92059 0.00000 0.00000 0.00102 0.00105 1.92164 A44 1.98080 0.00027 0.00000 0.00162 0.00152 1.98232 A45 1.85684 0.00003 0.00000 0.00090 0.00089 1.85773 A46 1.90515 -0.00016 0.00000 -0.00185 -0.00182 1.90333 A47 1.91809 0.00002 0.00000 0.00076 0.00078 1.91887 A48 1.98249 -0.00010 0.00000 -0.00042 -0.00051 1.98198 A49 1.92132 0.00009 0.00000 0.00039 0.00041 1.92174 A50 1.87400 -0.00001 0.00000 0.00114 0.00117 1.87517 A51 1.92010 0.00003 0.00000 -0.00159 -0.00157 1.91854 A52 1.90256 0.00003 0.00000 0.00124 0.00127 1.90383 A53 1.85860 -0.00003 0.00000 -0.00070 -0.00071 1.85790 D1 0.02437 0.00007 0.00000 -0.00251 -0.00251 0.02185 D2 -2.95006 -0.00002 0.00000 -0.00139 -0.00140 -2.95146 D3 1.83396 -0.00039 0.00000 -0.00746 -0.00746 1.82650 D4 -1.14048 -0.00049 0.00000 -0.00634 -0.00634 -1.14682 D5 -2.71924 0.00009 0.00000 -0.00102 -0.00104 -2.72029 D6 0.58951 0.00000 0.00000 0.00009 0.00007 0.58958 D7 -0.92852 0.00008 0.00000 0.00029 0.00029 -0.92823 D8 3.13026 -0.00007 0.00000 -0.00378 -0.00377 3.12649 D9 1.17977 -0.00002 0.00000 -0.00096 -0.00094 1.17883 D10 -3.05408 0.00021 0.00000 0.00282 0.00281 -3.05127 D11 1.00470 0.00006 0.00000 -0.00125 -0.00125 1.00345 D12 -0.94579 0.00011 0.00000 0.00157 0.00158 -0.94421 D13 1.11661 0.00025 0.00000 0.00474 0.00476 1.12136 D14 -1.10780 0.00010 0.00000 0.00067 0.00070 -1.10710 D15 -3.05829 0.00015 0.00000 0.00349 0.00353 -3.05476 D16 -1.18877 0.00000 0.00000 -0.01936 -0.01936 -1.20813 D17 0.82731 -0.00007 0.00000 -0.01919 -0.01918 0.80813 D18 2.98477 0.00015 0.00000 -0.01624 -0.01624 2.96853 D19 1.56969 -0.00005 0.00000 -0.02163 -0.02163 1.54806 D20 -2.69741 -0.00011 0.00000 -0.02147 -0.02145 -2.71886 D21 -0.53995 0.00011 0.00000 -0.01851 -0.01852 -0.55846 D22 -2.95576 -0.00001 0.00000 -0.02205 -0.02207 -2.97783 D23 -0.93967 -0.00008 0.00000 -0.02188 -0.02189 -0.96157 D24 1.21779 0.00014 0.00000 -0.01893 -0.01896 1.19883 D25 2.95700 -0.00001 0.00000 -0.00206 -0.00203 2.95496 D26 -0.01498 -0.00029 0.00000 -0.00291 -0.00290 -0.01788 D27 1.35962 -0.00007 0.00000 0.00038 0.00039 1.36001 D28 -0.58681 0.00029 0.00000 0.00116 0.00118 -0.58563 D29 2.72440 0.00001 0.00000 0.00031 0.00032 2.72472 D30 -2.18419 0.00023 0.00000 0.00360 0.00361 -2.18058 D31 -2.94059 -0.00022 0.00000 -0.02067 -0.02065 -2.96123 D32 -0.77868 -0.00018 0.00000 -0.02277 -0.02277 -0.80145 D33 1.23778 -0.00018 0.00000 -0.02276 -0.02274 1.21504 D34 0.58520 -0.00018 0.00000 -0.01961 -0.01960 0.56560 D35 2.74710 -0.00014 0.00000 -0.02170 -0.02172 2.72539 D36 -1.51962 -0.00014 0.00000 -0.02169 -0.02169 -1.54131 D37 -1.23054 0.00014 0.00000 0.00268 0.00272 -1.22782 D38 1.74028 0.00027 0.00000 0.00173 0.00177 1.74204 D39 -0.01250 -0.00025 0.00000 0.00774 0.00774 -0.00476 D40 2.95977 0.00007 0.00000 0.00928 0.00930 2.96906 D41 1.31172 0.00016 0.00000 0.00956 0.00956 1.32129 D42 -2.98733 -0.00038 0.00000 0.00836 0.00835 -2.97897 D43 -0.01506 -0.00006 0.00000 0.00990 0.00991 -0.00515 D44 -1.66310 0.00003 0.00000 0.01017 0.01017 -1.65293 D45 0.26072 -0.00018 0.00000 -0.00600 -0.00602 0.25469 D46 2.61365 -0.00007 0.00000 -0.00608 -0.00605 2.60761 D47 -1.64033 0.00006 0.00000 -0.00603 -0.00599 -1.64632 D48 0.73322 0.00004 0.00000 -0.00276 -0.00277 0.73046 D49 -1.56837 0.00004 0.00000 -0.00364 -0.00364 -1.57201 D50 2.62697 0.00007 0.00000 -0.00044 -0.00047 2.62651 D51 -1.30560 -0.00004 0.00000 -0.00481 -0.00480 -1.31041 D52 2.67599 -0.00004 0.00000 -0.00570 -0.00568 2.67031 D53 0.58815 -0.00001 0.00000 -0.00250 -0.00250 0.58564 D54 2.87012 0.00018 0.00000 -0.00095 -0.00095 2.86917 D55 0.56853 0.00017 0.00000 -0.00183 -0.00182 0.56670 D56 -1.51931 0.00020 0.00000 0.00136 0.00135 -1.51796 D57 1.76037 -0.00007 0.00000 0.00967 0.00966 1.77003 D58 -1.87374 0.00027 0.00000 0.01018 0.01019 -1.86355 D59 -0.01139 -0.00002 0.00000 0.00897 0.00897 -0.00242 D60 2.63768 0.00032 0.00000 0.00948 0.00950 2.64718 D61 -2.64931 -0.00016 0.00000 0.00148 0.00147 -2.64784 D62 -0.00024 0.00017 0.00000 0.00199 0.00199 0.00175 D63 0.33058 0.00018 0.00000 0.00360 0.00363 0.33421 D64 -1.18996 -0.00011 0.00000 -0.00957 -0.00956 -1.19952 D65 1.95657 -0.00007 0.00000 -0.00604 -0.00603 1.95054 D66 1.98667 -0.00003 0.00000 -0.00334 -0.00332 1.98335 D67 0.46613 -0.00032 0.00000 -0.01651 -0.01650 0.44963 D68 -2.67052 -0.00029 0.00000 -0.01298 -0.01298 -2.68350 D69 -1.62569 0.00019 0.00000 0.00516 0.00518 -1.62051 D70 3.13695 -0.00010 0.00000 -0.00800 -0.00800 3.12895 D71 0.00030 -0.00007 0.00000 -0.00448 -0.00448 -0.00418 D72 1.52790 -0.00038 0.00000 -0.00367 -0.00367 1.52423 D73 -3.12932 0.00001 0.00000 -0.00240 -0.00240 -3.13172 D74 0.00011 -0.00022 0.00000 0.00111 0.00111 0.00121 D75 -2.06852 -0.00035 0.00000 -0.00831 -0.00832 -2.07685 D76 -0.44256 0.00004 0.00000 -0.00704 -0.00705 -0.44961 D77 2.68686 -0.00019 0.00000 -0.00354 -0.00354 2.68332 D78 1.54212 0.00014 0.00000 0.01157 0.01158 1.55370 D79 -0.00023 -0.00007 0.00000 0.00516 0.00516 0.00493 D80 -3.13791 -0.00004 0.00000 0.00795 0.00795 -3.12996 D81 -1.18319 -0.00022 0.00000 -0.00870 -0.00868 -1.19187 D82 0.00008 0.00018 0.00000 -0.00391 -0.00392 -0.00384 D83 3.13205 -0.00001 0.00000 -0.00115 -0.00115 3.13090 D84 -0.03182 -0.00007 0.00000 0.02595 0.02594 -0.00588 D85 -2.19439 -0.00015 0.00000 0.02697 0.02698 -2.16741 D86 2.05683 -0.00014 0.00000 0.02799 0.02798 2.08482 D87 -2.12598 0.00009 0.00000 0.02949 0.02949 -2.09649 D88 1.99464 0.00002 0.00000 0.03051 0.03053 2.02516 D89 -0.03733 0.00003 0.00000 0.03153 0.03153 -0.00580 D90 2.12700 0.00014 0.00000 0.02904 0.02902 2.15603 D91 -0.03556 0.00006 0.00000 0.03006 0.03006 -0.00550 D92 -2.06753 0.00007 0.00000 0.03108 0.03106 -2.03646 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.047737 0.001800 NO RMS Displacement 0.010783 0.001200 NO Predicted change in Energy=-6.774400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451322 -1.167931 1.459436 2 1 0 0.331684 -2.263139 1.422395 3 6 0 0.577053 1.524329 1.131396 4 1 0 0.557183 2.584735 0.830809 5 6 0 -0.519683 -0.382833 2.077690 6 1 0 -1.400090 -0.844098 2.550592 7 6 0 -0.456749 1.002215 1.906474 8 1 0 -1.289513 1.640354 2.239128 9 6 0 -0.124365 -0.731377 -0.579227 10 1 0 0.619244 -1.457260 -0.917736 11 6 0 -0.058728 0.665898 -0.748366 12 1 0 0.746516 1.217624 -1.239972 13 6 0 -1.567249 -1.096361 -0.529281 14 8 0 -2.185891 -2.141887 -0.411454 15 6 0 -1.460689 1.164737 -0.800470 16 8 0 -1.978055 2.261552 -0.938550 17 8 0 -2.341402 0.073549 -0.661936 18 6 0 1.840902 -0.649833 1.308489 19 1 0 2.410812 -0.936858 2.236386 20 1 0 2.352376 -1.161709 0.450493 21 6 0 1.911669 0.860990 1.128936 22 1 0 2.463773 1.108368 0.183541 23 1 0 2.510515 1.304426 1.973287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102346 0.000000 3 C 2.715084 3.806547 0.000000 4 H 3.806426 4.889039 1.102365 0.000000 5 C 1.393365 2.165592 2.394905 3.394232 0.000000 6 H 2.173296 2.507100 3.395976 4.306444 1.100689 7 C 2.394570 3.393891 1.393591 2.165521 1.397009 8 H 3.394833 4.304950 2.173615 2.507091 2.170711 9 C 2.162901 2.561399 2.916579 3.667330 2.708684 10 H 2.400595 2.491655 3.618093 4.404428 3.379959 11 C 2.915041 3.666590 2.162088 2.560288 3.049410 12 H 3.614528 4.401817 2.397117 2.488568 3.895074 13 C 2.834562 2.962492 3.771459 4.462457 2.898760 14 O 3.376938 3.117032 4.843076 5.604340 3.473666 15 C 3.768859 4.461398 2.830867 2.957917 3.400627 16 O 4.838756 5.601945 3.369978 3.108458 4.268175 17 O 3.720322 4.117030 3.719972 4.115354 3.321520 18 C 1.490686 2.212119 2.521042 3.512626 2.497063 19 H 2.120531 2.596994 3.262072 4.220569 2.986626 20 H 2.152212 2.498187 3.290927 4.171714 3.391629 21 C 2.521580 3.513211 1.490377 2.212421 2.891142 22 H 3.295361 4.177035 2.152014 2.496738 3.835687 23 H 3.258355 4.216434 2.120239 2.599991 3.469849 6 7 8 9 10 6 H 0.000000 7 C 2.171094 0.000000 8 H 2.506339 1.100626 0.000000 9 C 3.381708 3.048693 3.863393 0.000000 10 H 4.059923 3.896529 4.817090 1.092908 0.000000 11 C 3.868134 2.705495 3.374835 1.409004 2.235203 12 H 4.819439 3.375554 4.053178 2.234642 2.697229 13 C 3.094705 3.401490 3.902670 1.489169 2.249866 14 O 3.327981 4.271779 4.704724 2.503513 2.931522 15 C 3.907519 2.891687 3.081342 2.330228 3.348843 16 O 4.706720 3.463302 3.310228 3.538772 4.536074 17 O 3.471092 3.318293 3.460856 2.360085 3.342789 18 C 3.476289 2.892412 3.988802 2.726242 2.664670 19 H 3.824958 3.477319 4.509372 3.794341 3.664563 20 H 4.311879 3.833227 4.930936 2.716570 2.227812 21 C 3.987000 2.496780 3.476708 3.098207 3.351643 22 H 4.934014 3.392523 4.312262 3.265722 3.346274 23 H 4.499141 2.983363 3.824099 4.195524 4.422876 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 2.330062 3.348600 0.000000 14 O 3.538642 4.535612 1.220543 0.000000 15 C 1.488977 2.251159 2.279795 3.407494 0.000000 16 O 2.503218 2.933245 3.407616 4.439741 1.220547 17 O 2.359862 3.343393 1.409113 2.234968 1.409092 18 C 3.093605 3.343610 3.897728 4.625959 4.317508 19 H 4.192398 4.415511 4.847611 5.439930 5.350488 20 H 3.254356 3.331319 4.040754 4.722243 4.638613 21 C 2.728514 2.663925 4.322474 5.308491 3.897136 22 H 2.725297 2.233226 4.649526 5.704170 4.046339 23 H 3.796857 3.666642 5.353017 6.294466 4.845999 16 17 18 19 20 16 O 0.000000 17 O 2.235150 0.000000 18 C 5.301866 4.679479 0.000000 19 H 6.290644 5.657273 1.126132 0.000000 20 H 5.692169 4.979450 1.122400 1.800941 0.000000 21 C 4.622340 4.681442 1.523100 2.169757 2.178490 22 H 4.724273 4.987524 2.178244 2.898263 2.288432 23 H 5.435269 5.656905 2.170131 2.258875 2.902712 21 22 23 21 C 0.000000 22 H 1.122403 0.000000 23 H 1.126136 1.801060 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 -1.302349 -1.358849 -0.299022 2 1 0 -1.150521 -2.445888 -0.196744 3 6 0 -1.305989 1.356228 -0.294413 4 1 0 -1.155831 2.443141 -0.188194 5 6 0 -0.848568 -0.697471 -1.438377 6 1 0 -0.355682 -1.250724 -2.252313 7 6 0 -0.847637 0.699533 -1.434922 8 1 0 -0.349706 1.255594 -2.243771 9 6 0 0.279141 -0.706436 1.024378 10 1 0 -0.138393 -1.352761 1.800508 11 6 0 0.276325 0.702565 1.026054 12 1 0 -0.145990 1.344455 1.803309 13 6 0 1.471122 -1.138281 0.243152 14 8 0 1.955105 -2.216739 -0.060844 15 6 0 1.464904 1.141506 0.243967 16 8 0 1.942167 2.222983 -0.059946 17 8 0 2.158450 0.003672 -0.214148 18 6 0 -2.398988 -0.765375 0.517872 19 1 0 -3.374197 -1.136294 0.094126 20 1 0 -2.344901 -1.147316 1.571901 21 6 0 -2.403679 0.757717 0.516811 22 1 0 -2.357740 1.141080 1.570713 23 1 0 -3.378514 1.122566 0.086971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574372 0.8576145 0.6506454 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 468.5632904626 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000724 0.001348 -0.000323 Ang= -0.18 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) = -0.514993419201E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000167138 0.000241071 -0.000132922 2 1 0.000080132 0.000009416 -0.000005643 3 6 -0.000726468 -0.000246196 0.000089305 4 1 0.000108956 -0.000024952 -0.000017841 5 6 0.000110109 -0.000150502 -0.000135600 6 1 0.000038959 -0.000105126 -0.000155823 7 6 0.000414666 0.000110658 -0.000062995 8 1 0.000112887 0.000158735 -0.000031127 9 6 -0.000049198 0.000326796 0.000048144 10 1 0.000049521 0.000014388 0.000041122 11 6 0.000307774 -0.000380322 0.000252736 12 1 -0.000079230 0.000039175 -0.000102899 13 6 0.000016418 0.000251617 0.000125976 14 8 -0.000014505 0.000008594 -0.000091928 15 6 -0.000052206 -0.000247263 -0.000052071 16 8 -0.000069322 -0.000007874 -0.000086754 17 8 0.000000877 0.000066235 0.000158970 18 6 -0.000071088 0.000006788 0.000156444 19 1 0.000012136 -0.000014890 -0.000008462 20 1 -0.000012362 -0.000017234 0.000003311 21 6 -0.000013041 -0.000059969 0.000030588 22 1 -0.000021866 0.000034164 -0.000009237 23 1 0.000023991 -0.000013309 -0.000013293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726468 RMS 0.000157364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559448 RMS 0.000074500 Search for a saddle point. Step number 42 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 25 29 30 31 32 33 34 36 37 38 39 41 42 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 0 Eigenvalues --- -0.19445 0.00014 0.00350 0.00451 0.00729 Eigenvalues --- 0.01034 0.01502 0.01662 0.01813 0.02111 Eigenvalues --- 0.02318 0.02735 0.02923 0.03040 0.03305 Eigenvalues --- 0.03666 0.03698 0.03910 0.04088 0.04145 Eigenvalues --- 0.04157 0.04357 0.05005 0.05731 0.05948 Eigenvalues --- 0.06532 0.06947 0.07118 0.07367 0.07673 Eigenvalues --- 0.07996 0.08294 0.09175 0.09762 0.10505 Eigenvalues --- 0.11324 0.11913 0.14895 0.16127 0.19096 Eigenvalues --- 0.23767 0.28064 0.28950 0.30261 0.31601 Eigenvalues --- 0.32240 0.32266 0.32330 0.32549 0.33032 Eigenvalues --- 0.33349 0.35057 0.36550 0.36627 0.37181 Eigenvalues --- 0.38123 0.40106 0.44142 0.45741 0.55343 Eigenvalues --- 0.70094 1.18336 1.19171 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 0.54545 0.26546 0.26472 -0.22734 0.18446 D42 D30 D39 R6 D60 1 -0.16650 0.14520 -0.14268 -0.13937 0.13528 RFO step: Lambda0=6.147899616D-08 Lambda=-3.55804509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03615476 RMS(Int)= 0.00064318 Iteration 2 RMS(Cart)= 0.00078819 RMS(Int)= 0.00018237 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08313 -0.00002 0.00000 0.00008 0.00008 2.08321 R2 2.63308 -0.00022 0.00000 -0.00280 -0.00281 2.63027 R3 4.08729 -0.00015 0.00000 -0.00700 -0.00708 4.08021 R4 2.81699 -0.00018 0.00000 -0.00106 -0.00110 2.81589 R5 2.08317 -0.00002 0.00000 0.00021 0.00021 2.08337 R6 2.63350 -0.00056 0.00000 -0.00645 -0.00644 2.62707 R7 2.81640 0.00001 0.00000 0.00237 0.00237 2.81877 R8 2.08000 -0.00003 0.00000 -0.00051 -0.00040 2.07960 R9 2.63996 0.00005 0.00000 0.00311 0.00321 2.64317 R10 5.84814 -0.00012 0.00000 -0.05751 -0.05757 5.79057 R11 2.07988 0.00000 0.00000 0.00019 0.00019 2.08007 R12 5.46450 -0.00005 0.00000 -0.02734 -0.02717 5.43733 R13 2.06530 0.00001 0.00000 0.00040 0.00040 2.06569 R14 2.66263 -0.00037 0.00000 -0.00447 -0.00461 2.65803 R15 2.81412 -0.00001 0.00000 0.00021 0.00015 2.81427 R16 2.06534 0.00001 0.00000 0.00036 0.00036 2.06570 R17 2.81376 0.00013 0.00000 0.00288 0.00279 2.81654 R18 2.30649 -0.00001 0.00000 0.00026 0.00026 2.30676 R19 2.66284 -0.00013 0.00000 -0.00210 -0.00201 2.66083 R20 2.30650 0.00003 0.00000 0.00004 0.00004 2.30654 R21 2.66280 -0.00017 0.00000 -0.00130 -0.00125 2.66155 R22 2.12808 0.00000 0.00000 0.00044 0.00044 2.12852 R23 2.12103 0.00000 0.00000 -0.00053 -0.00053 2.12049 R24 2.87824 -0.00011 0.00000 -0.00199 -0.00204 2.87620 R25 2.12103 0.00000 0.00000 0.00078 0.00078 2.12182 R26 2.12809 0.00000 0.00000 -0.00082 -0.00082 2.12726 A1 2.09334 0.00001 0.00000 0.00434 0.00434 2.09767 A2 1.71123 0.00004 0.00000 -0.00457 -0.00439 1.70684 A3 2.02982 -0.00005 0.00000 -0.00134 -0.00118 2.02864 A4 1.69009 0.00003 0.00000 0.00165 0.00138 1.69148 A5 2.09291 0.00003 0.00000 -0.00546 -0.00562 2.08729 A6 1.65341 -0.00006 0.00000 0.00915 0.00923 1.66264 A7 2.09287 0.00009 0.00000 0.00391 0.00407 2.09694 A8 2.03067 -0.00012 0.00000 -0.01063 -0.01041 2.02026 A9 2.09262 0.00001 0.00000 0.00956 0.00917 2.10180 A10 2.10822 -0.00004 0.00000 -0.00424 -0.00432 2.10390 A11 2.06332 -0.00001 0.00000 -0.00106 -0.00140 2.06192 A12 2.09922 0.00005 0.00000 0.00442 0.00481 2.10403 A13 1.21299 -0.00002 0.00000 0.01278 0.01257 1.22556 A14 2.06352 -0.00001 0.00000 -0.00015 -0.00021 2.06332 A15 2.10850 -0.00009 0.00000 -0.00778 -0.00763 2.10086 A16 1.28268 -0.00008 0.00000 0.02364 0.02376 1.30644 A17 2.09868 0.00010 0.00000 0.00680 0.00668 2.10536 A18 1.72623 -0.00004 0.00000 -0.02415 -0.02451 1.70172 A19 1.55845 0.00002 0.00000 -0.00820 -0.00784 1.55061 A20 1.54758 -0.00001 0.00000 0.00785 0.00806 1.55564 A21 1.87644 0.00004 0.00000 0.00794 0.00769 1.88413 A22 1.74854 -0.00001 0.00000 -0.02481 -0.02488 1.72366 A23 2.20157 -0.00004 0.00000 -0.00185 -0.00194 2.19963 A24 2.10232 0.00001 0.00000 0.00423 0.00436 2.10669 A25 1.86734 0.00002 0.00000 0.00099 0.00098 1.86831 A26 2.20053 0.00006 0.00000 0.00806 0.00803 2.20856 A27 1.86771 -0.00005 0.00000 -0.00150 -0.00142 1.86629 A28 2.10465 -0.00005 0.00000 -0.00939 -0.00937 2.09528 A29 1.53185 -0.00003 0.00000 0.01323 0.01305 1.54490 A30 1.57193 0.00000 0.00000 0.01600 0.01626 1.58819 A31 1.62651 0.00007 0.00000 -0.03697 -0.03721 1.58930 A32 2.35222 -0.00002 0.00000 -0.00052 -0.00058 2.35164 A33 1.90252 0.00008 0.00000 0.00083 0.00080 1.90331 A34 2.02842 -0.00005 0.00000 -0.00032 -0.00022 2.02820 A35 1.18264 -0.00005 0.00000 0.00104 0.00078 1.18342 A36 1.87923 0.00005 0.00000 -0.00962 -0.00935 1.86989 A37 1.65233 0.00003 0.00000 0.01252 0.01237 1.66470 A38 2.35199 0.00000 0.00000 0.00055 0.00053 2.35252 A39 1.90246 0.00007 0.00000 0.00099 0.00094 1.90340 A40 2.02871 -0.00007 0.00000 -0.00155 -0.00148 2.02723 A41 1.88474 -0.00011 0.00000 -0.00137 -0.00142 1.88332 A42 1.87521 0.00006 0.00000 -0.00279 -0.00264 1.87257 A43 1.92164 -0.00002 0.00000 0.00204 0.00241 1.92405 A44 1.98232 -0.00009 0.00000 -0.00162 -0.00248 1.97984 A45 1.85773 -0.00002 0.00000 0.00083 0.00070 1.85843 A46 1.90333 0.00005 0.00000 0.00019 0.00052 1.90385 A47 1.91887 0.00002 0.00000 0.00139 0.00156 1.92044 A48 1.98198 0.00001 0.00000 0.00081 0.00000 1.98198 A49 1.92174 -0.00002 0.00000 -0.00503 -0.00487 1.91687 A50 1.87517 0.00000 0.00000 0.00519 0.00553 1.88070 A51 1.91854 0.00000 0.00000 -0.00003 0.00019 1.91872 A52 1.90383 0.00001 0.00000 0.00047 0.00068 1.90451 A53 1.85790 0.00000 0.00000 -0.00137 -0.00146 1.85643 D1 0.02185 -0.00001 0.00000 -0.00649 -0.00646 0.01539 D2 -2.95146 -0.00001 0.00000 -0.00099 -0.00093 -2.95239 D3 1.82650 0.00006 0.00000 -0.00974 -0.00967 1.81682 D4 -1.14682 0.00006 0.00000 -0.00424 -0.00414 -1.15096 D5 -2.72029 0.00002 0.00000 0.00081 0.00074 -2.71955 D6 0.58958 0.00001 0.00000 0.00631 0.00627 0.59586 D7 -0.92823 0.00001 0.00000 -0.03243 -0.03239 -0.96062 D8 3.12649 0.00005 0.00000 -0.03514 -0.03517 3.09132 D9 1.17883 0.00003 0.00000 -0.02857 -0.02841 1.15043 D10 -3.05127 -0.00001 0.00000 -0.03628 -0.03621 -3.08748 D11 1.00345 0.00002 0.00000 -0.03899 -0.03898 0.96446 D12 -0.94421 0.00000 0.00000 -0.03242 -0.03222 -0.97643 D13 1.12136 -0.00004 0.00000 -0.03271 -0.03248 1.08888 D14 -1.10710 0.00000 0.00000 -0.03542 -0.03526 -1.14236 D15 -3.05476 -0.00003 0.00000 -0.02885 -0.02850 -3.08325 D16 -1.20813 0.00001 0.00000 -0.05154 -0.05160 -1.25974 D17 0.80813 0.00001 0.00000 -0.05104 -0.05098 0.75715 D18 2.96853 -0.00004 0.00000 -0.04883 -0.04889 2.91964 D19 1.54806 0.00000 0.00000 -0.05727 -0.05725 1.49081 D20 -2.71886 0.00000 0.00000 -0.05677 -0.05662 -2.77549 D21 -0.55846 -0.00005 0.00000 -0.05456 -0.05453 -0.61299 D22 -2.97783 0.00000 0.00000 -0.05090 -0.05122 -3.02905 D23 -0.96157 0.00000 0.00000 -0.05040 -0.05060 -1.01217 D24 1.19883 -0.00005 0.00000 -0.04819 -0.04851 1.15033 D25 2.95496 -0.00003 0.00000 0.00324 0.00320 2.95817 D26 -0.01788 0.00004 0.00000 0.01009 0.01011 -0.00777 D27 1.36001 0.00005 0.00000 0.01893 0.01912 1.37914 D28 -0.58563 -0.00010 0.00000 0.00894 0.00908 -0.57655 D29 2.72472 -0.00003 0.00000 0.01579 0.01598 2.74070 D30 -2.18058 -0.00002 0.00000 0.02463 0.02500 -2.15558 D31 -2.96123 0.00002 0.00000 -0.04840 -0.04830 -3.00953 D32 -0.80145 0.00002 0.00000 -0.05172 -0.05178 -0.85322 D33 1.21504 0.00001 0.00000 -0.05308 -0.05301 1.16204 D34 0.56560 0.00005 0.00000 -0.05692 -0.05690 0.50870 D35 2.72539 0.00005 0.00000 -0.06024 -0.06038 2.66500 D36 -1.54131 0.00003 0.00000 -0.06161 -0.06161 -1.60292 D37 -1.22782 -0.00004 0.00000 0.02497 0.02492 -1.20290 D38 1.74204 -0.00004 0.00000 0.01881 0.01863 1.76067 D39 -0.00476 0.00010 0.00000 0.01601 0.01597 0.01121 D40 2.96906 0.00001 0.00000 0.00775 0.00761 2.97667 D41 1.32129 -0.00001 0.00000 0.03042 0.03026 1.35154 D42 -2.97897 0.00011 0.00000 0.02235 0.02241 -2.95656 D43 -0.00515 0.00002 0.00000 0.01408 0.01406 0.00891 D44 -1.65293 -0.00001 0.00000 0.03676 0.03670 -1.61623 D45 0.25469 0.00005 0.00000 -0.02938 -0.02968 0.22501 D46 2.60761 0.00002 0.00000 -0.03126 -0.03111 2.57650 D47 -1.64632 -0.00003 0.00000 -0.03163 -0.03165 -1.67797 D48 0.73046 -0.00001 0.00000 -0.02994 -0.03017 0.70029 D49 -1.57201 0.00001 0.00000 -0.03314 -0.03328 -1.60530 D50 2.62651 0.00005 0.00000 -0.03399 -0.03415 2.59235 D51 -1.31041 0.00000 0.00000 -0.03649 -0.03635 -1.34676 D52 2.67031 0.00001 0.00000 -0.03968 -0.03947 2.63084 D53 0.58564 0.00006 0.00000 -0.04053 -0.04033 0.54531 D54 2.86917 -0.00010 0.00000 -0.04008 -0.04025 2.82893 D55 0.56670 -0.00008 0.00000 -0.04327 -0.04336 0.52334 D56 -1.51796 -0.00004 0.00000 -0.04412 -0.04423 -1.56219 D57 1.77003 0.00006 0.00000 0.04317 0.04329 1.81332 D58 -1.86355 -0.00003 0.00000 0.03406 0.03430 -1.82926 D59 -0.00242 0.00006 0.00000 0.02722 0.02727 0.02485 D60 2.64718 -0.00003 0.00000 0.01810 0.01828 2.66546 D61 -2.64784 0.00007 0.00000 0.01891 0.01881 -2.62903 D62 0.00175 -0.00002 0.00000 0.00979 0.00982 0.01158 D63 0.33421 -0.00004 0.00000 0.02154 0.02158 0.35578 D64 -1.19952 -0.00001 0.00000 -0.01423 -0.01432 -1.21383 D65 1.95054 0.00002 0.00000 -0.01305 -0.01333 1.93722 D66 1.98335 -0.00005 0.00000 0.01679 0.01696 2.00031 D67 0.44963 -0.00002 0.00000 -0.01897 -0.01894 0.43069 D68 -2.68350 0.00001 0.00000 -0.01779 -0.01795 -2.70145 D69 -1.62051 -0.00008 0.00000 0.02253 0.02279 -1.59773 D70 3.12895 -0.00005 0.00000 -0.01324 -0.01311 3.11584 D71 -0.00418 -0.00002 0.00000 -0.01206 -0.01211 -0.01629 D72 1.52423 0.00004 0.00000 0.00973 0.00945 1.53368 D73 -3.13172 0.00006 0.00000 -0.00342 -0.00357 -3.13529 D74 0.00121 0.00006 0.00000 -0.00451 -0.00452 -0.00331 D75 -2.07685 -0.00001 0.00000 0.00697 0.00686 -2.06998 D76 -0.44961 0.00001 0.00000 -0.00619 -0.00616 -0.45577 D77 2.68332 0.00001 0.00000 -0.00727 -0.00711 2.67621 D78 1.55370 0.00005 0.00000 0.01056 0.01025 1.56395 D79 0.00493 0.00005 0.00000 0.00920 0.00923 0.01416 D80 -3.12996 0.00008 0.00000 0.01014 0.01001 -3.11995 D81 -1.19187 -0.00002 0.00000 -0.00837 -0.00803 -1.19990 D82 -0.00384 -0.00007 0.00000 -0.00308 -0.00309 -0.00693 D83 3.13090 -0.00007 0.00000 -0.00393 -0.00383 3.12707 D84 -0.00588 0.00005 0.00000 0.07514 0.07493 0.06905 D85 -2.16741 0.00006 0.00000 0.08118 0.08116 -2.08624 D86 2.08482 0.00006 0.00000 0.08257 0.08243 2.16725 D87 -2.09649 0.00000 0.00000 0.07960 0.07952 -2.01698 D88 2.02516 0.00001 0.00000 0.08563 0.08575 2.11092 D89 -0.00580 0.00001 0.00000 0.08703 0.08702 0.08122 D90 2.15603 -0.00002 0.00000 0.07770 0.07749 2.23351 D91 -0.00550 0.00000 0.00000 0.08374 0.08372 0.07822 D92 -2.03646 0.00000 0.00000 0.08513 0.08499 -1.95148 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.134484 0.001800 NO RMS Displacement 0.036192 0.001200 NO Predicted change in Energy=-2.036578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434596 -1.164370 1.451610 2 1 0 0.304094 -2.257798 1.400204 3 6 0 0.594527 1.524996 1.136163 4 1 0 0.598929 2.588713 0.846446 5 6 0 -0.533066 -0.371971 2.062394 6 1 0 -1.428035 -0.828588 2.511376 7 6 0 -0.445535 1.015073 1.904838 8 1 0 -1.266382 1.669877 2.235053 9 6 0 -0.106077 -0.708702 -0.588485 10 1 0 0.657986 -1.411674 -0.930458 11 6 0 -0.073425 0.688878 -0.743831 12 1 0 0.705044 1.270009 -1.245019 13 6 0 -1.539635 -1.108969 -0.537966 14 8 0 -2.132022 -2.171761 -0.439893 15 6 0 -1.488640 1.155519 -0.773055 16 8 0 -2.033825 2.241267 -0.890174 17 8 0 -2.342440 0.043228 -0.640706 18 6 0 1.832799 -0.661855 1.337932 19 1 0 2.359994 -0.918488 2.299648 20 1 0 2.376200 -1.207345 0.521659 21 6 0 1.919424 0.840278 1.108504 22 1 0 2.436005 1.049505 0.133780 23 1 0 2.560118 1.299668 1.912042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102388 0.000000 3 C 2.712522 3.803104 0.000000 4 H 3.805110 4.886947 1.102474 0.000000 5 C 1.391878 2.166951 2.393294 3.394937 0.000000 6 H 2.169159 2.505518 3.394309 4.307961 1.100479 7 C 2.393745 3.395333 1.390184 2.165051 1.398705 8 H 3.397068 4.311612 2.165995 2.500376 2.176398 9 C 2.159155 2.553982 2.907691 3.664562 2.706080 10 H 2.405267 2.504626 3.591515 4.377668 3.384782 11 C 2.917632 3.663647 2.163245 2.567180 3.035056 12 H 3.642959 4.427572 2.397344 2.474766 3.894611 13 C 2.803403 2.911296 3.780889 4.490313 2.884132 14 O 3.343673 3.054180 4.856339 5.636921 3.472368 15 C 3.745645 4.425798 2.849774 3.005791 3.359482 16 O 4.814086 5.563568 3.395191 3.173006 4.218880 17 O 3.680762 4.057607 3.738807 4.164465 3.279173 18 C 1.490106 2.210849 2.521180 3.511437 2.491224 19 H 2.118203 2.613327 3.231283 4.184926 2.953772 20 H 2.153249 2.483731 3.319287 4.204074 3.396402 21 C 2.518144 3.506060 1.491629 2.206674 2.897268 22 H 3.262447 4.133659 2.149862 2.500381 3.815171 23 H 3.286537 4.243488 2.125161 2.577478 3.519200 6 7 8 9 10 6 H 0.000000 7 C 2.175381 0.000000 8 H 2.518891 1.100728 0.000000 9 C 3.372105 3.050130 3.869925 0.000000 10 H 4.066657 3.891755 4.818673 1.093118 0.000000 11 C 3.838496 2.694497 3.355481 1.406567 2.232064 12 H 4.802567 3.363098 4.019617 2.237019 2.700479 13 C 3.064239 3.417002 3.935262 1.489246 2.252824 14 O 3.318087 4.300920 4.760551 2.503412 2.933007 15 C 3.837687 2.877309 3.059849 2.328276 3.350114 16 O 4.621854 3.440685 3.268410 3.536884 4.537780 17 O 3.395854 3.320019 3.474749 2.359967 3.347126 18 C 3.469555 2.885182 3.980795 2.733591 2.662331 19 H 3.795007 3.430091 4.455829 3.803529 3.684244 20 H 4.309831 3.848963 4.947983 2.764555 2.258905 21 C 3.994828 2.501546 3.479470 3.062967 3.289359 22 H 4.910296 3.382470 4.302079 3.174137 3.217353 23 H 4.560048 3.019105 3.857913 4.170705 4.364549 11 12 13 14 15 11 C 0.000000 12 H 1.093123 0.000000 13 C 2.329036 3.346348 0.000000 14 O 3.537436 4.532433 1.220683 0.000000 15 C 1.490451 2.246800 2.277229 3.405250 0.000000 16 O 2.504895 2.927570 3.404755 4.437027 1.220570 17 O 2.361341 3.340262 1.408052 2.234005 1.408432 18 C 3.129202 3.416953 3.884870 4.600030 4.334867 19 H 4.215201 4.482527 4.826536 5.408695 5.343688 20 H 3.346310 3.471483 4.057863 4.709432 4.711306 21 C 2.724980 2.682995 4.298316 5.280542 3.905707 22 H 2.682814 2.223946 4.573398 5.618944 4.029446 23 H 3.789759 3.661859 5.349023 6.292741 4.860347 16 17 18 19 20 16 O 0.000000 17 O 2.233574 0.000000 18 C 5.323848 4.673839 0.000000 19 H 6.282091 5.628807 1.126363 0.000000 20 H 5.773606 5.018027 1.122117 1.801374 0.000000 21 C 4.646038 4.675309 1.522020 2.169374 2.178484 22 H 4.737950 4.944286 2.177750 2.927416 2.290720 23 H 5.462906 5.668354 2.169370 2.260642 2.872648 21 22 23 21 C 0.000000 22 H 1.122818 0.000000 23 H 1.125700 1.800056 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 -1.277665 -1.345590 -0.337779 2 1 0 -1.106235 -2.431468 -0.255692 3 6 0 -1.324590 1.365362 -0.258304 4 1 0 -1.204334 2.452641 -0.121152 5 6 0 -0.820561 -0.647094 -1.451549 6 1 0 -0.298028 -1.172214 -2.265344 7 6 0 -0.851785 0.750707 -1.412109 8 1 0 -0.361671 1.344982 -2.198383 9 6 0 0.267809 -0.701274 1.025421 10 1 0 -0.166746 -1.343881 1.795567 11 6 0 0.281152 0.705213 1.032210 12 1 0 -0.119115 1.356116 1.813894 13 6 0 1.456863 -1.145386 0.246467 14 8 0 1.934259 -2.229131 -0.049599 15 6 0 1.471083 1.131796 0.242569 16 8 0 1.958703 2.207803 -0.064394 17 8 0 2.150994 -0.012113 -0.218814 18 6 0 -2.405976 -0.794411 0.464424 19 1 0 -3.361935 -1.131963 -0.026386 20 1 0 -2.403072 -1.238676 1.494845 21 6 0 -2.401066 0.725093 0.551765 22 1 0 -2.313217 1.046637 1.623965 23 1 0 -3.388875 1.118851 0.182456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598872 0.8603320 0.6521855 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 468.8863575553 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007502 0.001240 0.000688 Ang= -0.87 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) = -0.513791218867E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.001176878 -0.000986941 0.000294811 2 1 -0.000228750 -0.000035078 0.000193170 3 6 0.003120085 0.001047695 -0.000886098 4 1 -0.000500410 0.000076935 -0.000056500 5 6 -0.001064921 0.000999290 0.000295812 6 1 -0.000205440 0.000475269 0.000301383 7 6 -0.001596796 -0.001315541 0.001045018 8 1 -0.000291295 -0.000568233 0.000498526 9 6 -0.000060771 -0.001364912 -0.000876781 10 1 -0.000158969 -0.000071239 0.000228484 11 6 -0.000667322 0.001822101 -0.000923328 12 1 0.000351773 -0.000338959 0.000296364 13 6 0.000131650 -0.001028288 0.000098753 14 8 0.000080478 -0.000121550 0.000057610 15 6 0.000118641 0.000794831 0.000046178 16 8 0.000179216 0.000065995 -0.000119499 17 8 -0.000303530 0.000189451 -0.000125808 18 6 0.000325075 -0.000200322 -0.000078472 19 1 0.000126357 -0.000089698 -0.000075485 20 1 -0.000108071 0.000089025 -0.000169680 21 6 -0.000345630 0.000473566 -0.000327506 22 1 0.000171269 0.000014196 0.000087688 23 1 -0.000249518 0.000072407 0.000195358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120085 RMS 0.000696366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445159 RMS 0.000315510 Search for a saddle point. Step number 43 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 30 31 32 33 34 37 39 40 41 42 43 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 0 0 Eigenvalues --- -0.19417 0.00110 0.00314 0.00424 0.00679 Eigenvalues --- 0.01021 0.01492 0.01660 0.01800 0.02137 Eigenvalues --- 0.02319 0.02734 0.02923 0.03039 0.03295 Eigenvalues --- 0.03663 0.03740 0.03908 0.04075 0.04145 Eigenvalues --- 0.04165 0.04386 0.05017 0.05742 0.05953 Eigenvalues --- 0.06559 0.06963 0.07159 0.07369 0.07694 Eigenvalues --- 0.08017 0.08296 0.09212 0.09808 0.10521 Eigenvalues --- 0.11374 0.11930 0.14912 0.16120 0.19128 Eigenvalues --- 0.23764 0.28103 0.28974 0.30267 0.31655 Eigenvalues --- 0.32242 0.32267 0.32333 0.32595 0.33056 Eigenvalues --- 0.33361 0.35074 0.36553 0.36634 0.37215 Eigenvalues --- 0.38179 0.40119 0.44190 0.45821 0.55339 Eigenvalues --- 0.70144 1.18337 1.19175 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 -0.54242 -0.27434 -0.26357 0.22968 -0.18657 D42 D30 D39 R6 D60 1 0.16847 -0.14645 0.14399 0.14224 -0.13188 RFO step: Lambda0=3.343065255D-09 Lambda=-2.25333038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02958421 RMS(Int)= 0.00041841 Iteration 2 RMS(Cart)= 0.00051383 RMS(Int)= 0.00012013 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08321 0.00005 0.00000 -0.00005 -0.00005 2.08316 R2 2.63027 0.00121 0.00000 0.00232 0.00233 2.63260 R3 4.08021 0.00053 0.00000 0.00635 0.00629 4.08650 R4 2.81589 0.00060 0.00000 0.00077 0.00075 2.81664 R5 2.08337 0.00009 0.00000 -0.00014 -0.00014 2.08323 R6 2.62707 0.00245 0.00000 0.00537 0.00537 2.63244 R7 2.81877 -0.00038 0.00000 -0.00205 -0.00205 2.81672 R8 2.07960 -0.00002 0.00000 0.00019 0.00027 2.07988 R9 2.64317 -0.00070 0.00000 -0.00273 -0.00267 2.64050 R10 5.79057 0.00033 0.00000 0.03675 0.03669 5.82727 R11 2.08007 0.00003 0.00000 -0.00015 -0.00015 2.07993 R12 5.43733 0.00053 0.00000 0.01945 0.01956 5.45689 R13 2.06569 -0.00014 0.00000 -0.00042 -0.00042 2.06528 R14 2.65803 0.00151 0.00000 0.00371 0.00360 2.66163 R15 2.81427 0.00004 0.00000 -0.00013 -0.00017 2.81409 R16 2.06570 -0.00007 0.00000 -0.00033 -0.00033 2.06537 R17 2.81654 -0.00019 0.00000 -0.00221 -0.00228 2.81426 R18 2.30676 0.00007 0.00000 -0.00020 -0.00020 2.30655 R19 2.66083 0.00075 0.00000 0.00176 0.00183 2.66266 R20 2.30654 -0.00001 0.00000 -0.00003 -0.00003 2.30651 R21 2.66155 0.00062 0.00000 0.00100 0.00104 2.66259 R22 2.12852 0.00002 0.00000 -0.00037 -0.00037 2.12815 R23 2.12049 0.00003 0.00000 0.00046 0.00046 2.12095 R24 2.87620 0.00071 0.00000 0.00180 0.00178 2.87798 R25 2.12182 0.00001 0.00000 -0.00062 -0.00062 2.12120 R26 2.12726 0.00003 0.00000 0.00069 0.00069 2.12795 A1 2.09767 -0.00013 0.00000 -0.00349 -0.00348 2.09419 A2 1.70684 -0.00010 0.00000 0.00345 0.00357 1.71041 A3 2.02864 0.00021 0.00000 0.00076 0.00086 2.02950 A4 1.69148 -0.00010 0.00000 -0.00206 -0.00225 1.68923 A5 2.08729 -0.00006 0.00000 0.00483 0.00473 2.09201 A6 1.66264 0.00016 0.00000 -0.00665 -0.00658 1.65606 A7 2.09694 -0.00032 0.00000 -0.00339 -0.00329 2.09364 A8 2.02026 0.00052 0.00000 0.00831 0.00845 2.02871 A9 2.10180 -0.00016 0.00000 -0.00715 -0.00738 2.09441 A10 2.10390 0.00023 0.00000 0.00351 0.00347 2.10737 A11 2.06192 0.00002 0.00000 0.00139 0.00117 2.06309 A12 2.10403 -0.00024 0.00000 -0.00429 -0.00405 2.09998 A13 1.22556 0.00005 0.00000 -0.00817 -0.00831 1.21725 A14 2.06332 0.00014 0.00000 0.00026 0.00023 2.06355 A15 2.10086 0.00028 0.00000 0.00612 0.00621 2.10707 A16 1.30644 0.00003 0.00000 -0.02000 -0.01992 1.28652 A17 2.10536 -0.00038 0.00000 -0.00539 -0.00549 2.09987 A18 1.70172 0.00019 0.00000 0.02038 0.02013 1.72185 A19 1.55061 0.00010 0.00000 0.00655 0.00680 1.55742 A20 1.55564 -0.00007 0.00000 -0.00754 -0.00739 1.54825 A21 1.88413 -0.00010 0.00000 -0.00603 -0.00622 1.87791 A22 1.72366 -0.00003 0.00000 0.01974 0.01969 1.74335 A23 2.19963 0.00008 0.00000 0.00177 0.00171 2.20134 A24 2.10669 -0.00001 0.00000 -0.00319 -0.00310 2.10359 A25 1.86831 0.00002 0.00000 -0.00067 -0.00067 1.86764 A26 2.20856 -0.00035 0.00000 -0.00662 -0.00664 2.20192 A27 1.86629 0.00007 0.00000 0.00105 0.00110 1.86738 A28 2.09528 0.00038 0.00000 0.00781 0.00783 2.10311 A29 1.54490 0.00021 0.00000 -0.00883 -0.00896 1.53594 A30 1.58819 0.00000 0.00000 -0.01347 -0.01331 1.57488 A31 1.58930 -0.00027 0.00000 0.02933 0.02918 1.61848 A32 2.35164 0.00005 0.00000 0.00049 0.00046 2.35210 A33 1.90331 -0.00029 0.00000 -0.00066 -0.00069 1.90262 A34 2.02820 0.00024 0.00000 0.00016 0.00023 2.02843 A35 1.18342 0.00026 0.00000 0.00051 0.00033 1.18375 A36 1.86989 0.00008 0.00000 0.00891 0.00910 1.87899 A37 1.66470 -0.00035 0.00000 -0.01252 -0.01263 1.65207 A38 2.35252 0.00003 0.00000 -0.00049 -0.00052 2.35200 A39 1.90340 -0.00018 0.00000 -0.00063 -0.00066 1.90274 A40 2.02723 0.00015 0.00000 0.00112 0.00118 2.02841 A41 1.88332 0.00038 0.00000 0.00105 0.00103 1.88435 A42 1.87257 -0.00012 0.00000 0.00213 0.00222 1.87478 A43 1.92405 0.00005 0.00000 -0.00241 -0.00217 1.92188 A44 1.97984 0.00014 0.00000 0.00259 0.00206 1.98191 A45 1.85843 0.00003 0.00000 -0.00042 -0.00050 1.85793 A46 1.90385 -0.00007 0.00000 -0.00051 -0.00030 1.90355 A47 1.92044 -0.00005 0.00000 -0.00145 -0.00136 1.91908 A48 1.98198 0.00010 0.00000 0.00075 0.00023 1.98221 A49 1.91687 -0.00002 0.00000 0.00364 0.00374 1.92061 A50 1.88070 -0.00011 0.00000 -0.00471 -0.00449 1.87620 A51 1.91872 0.00006 0.00000 -0.00023 -0.00009 1.91863 A52 1.90451 -0.00008 0.00000 -0.00074 -0.00060 1.90391 A53 1.85643 0.00004 0.00000 0.00121 0.00115 1.85758 D1 0.01539 -0.00001 0.00000 0.00353 0.00354 0.01893 D2 -2.95239 -0.00006 0.00000 0.00005 0.00009 -2.95230 D3 1.81682 -0.00023 0.00000 0.00543 0.00546 1.82228 D4 -1.15096 -0.00028 0.00000 0.00195 0.00201 -1.14895 D5 -2.71955 -0.00012 0.00000 -0.00252 -0.00256 -2.72211 D6 0.59586 -0.00017 0.00000 -0.00600 -0.00602 0.58984 D7 -0.96062 -0.00005 0.00000 0.02772 0.02775 -0.93288 D8 3.09132 -0.00008 0.00000 0.03022 0.03020 3.12152 D9 1.15043 -0.00007 0.00000 0.02467 0.02476 1.17519 D10 -3.08748 0.00013 0.00000 0.03103 0.03107 -3.05641 D11 0.96446 0.00009 0.00000 0.03353 0.03353 0.99799 D12 -0.97643 0.00011 0.00000 0.02798 0.02809 -0.94834 D13 1.08888 0.00018 0.00000 0.02776 0.02791 1.11679 D14 -1.14236 0.00015 0.00000 0.03026 0.03036 -1.11200 D15 -3.08325 0.00016 0.00000 0.02471 0.02492 -3.05833 D16 -1.25974 0.00006 0.00000 0.04121 0.04117 -1.21856 D17 0.75715 0.00006 0.00000 0.04064 0.04068 0.79783 D18 2.91964 0.00014 0.00000 0.03878 0.03874 2.95838 D19 1.49081 0.00009 0.00000 0.04601 0.04603 1.53684 D20 -2.77549 0.00009 0.00000 0.04544 0.04554 -2.72995 D21 -0.61299 0.00017 0.00000 0.04358 0.04359 -0.56940 D22 -3.02905 0.00005 0.00000 0.04062 0.04040 -2.98865 D23 -1.01217 0.00005 0.00000 0.04005 0.03991 -0.97226 D24 1.15033 0.00013 0.00000 0.03820 0.03797 1.18829 D25 2.95817 -0.00002 0.00000 -0.00329 -0.00332 2.95485 D26 -0.00777 -0.00025 0.00000 -0.00901 -0.00899 -0.01676 D27 1.37914 -0.00022 0.00000 -0.01628 -0.01614 1.36299 D28 -0.57655 0.00021 0.00000 -0.00797 -0.00789 -0.58444 D29 2.74070 -0.00002 0.00000 -0.01369 -0.01356 2.72714 D30 -2.15558 0.00001 0.00000 -0.02097 -0.02071 -2.17629 D31 -3.00953 -0.00013 0.00000 0.03827 0.03833 -2.97120 D32 -0.85322 0.00000 0.00000 0.04128 0.04125 -0.81198 D33 1.16204 -0.00002 0.00000 0.04203 0.04209 1.20412 D34 0.50870 -0.00018 0.00000 0.04510 0.04511 0.55381 D35 2.66500 -0.00005 0.00000 0.04812 0.04803 2.71303 D36 -1.60292 -0.00007 0.00000 0.04886 0.04886 -1.55406 D37 -1.20290 0.00016 0.00000 -0.02052 -0.02057 -1.22347 D38 1.76067 0.00023 0.00000 -0.01637 -0.01650 1.74417 D39 0.01121 -0.00013 0.00000 -0.01140 -0.01143 -0.00023 D40 2.97667 0.00017 0.00000 -0.00447 -0.00457 2.97211 D41 1.35154 0.00000 0.00000 -0.02350 -0.02362 1.32792 D42 -2.95656 -0.00023 0.00000 -0.01569 -0.01565 -2.97220 D43 0.00891 0.00007 0.00000 -0.00875 -0.00878 0.00013 D44 -1.61623 -0.00010 0.00000 -0.02779 -0.02783 -1.64405 D45 0.22501 -0.00017 0.00000 0.02471 0.02453 0.24954 D46 2.57650 -0.00012 0.00000 0.02547 0.02555 2.60205 D47 -1.67797 0.00011 0.00000 0.02608 0.02604 -1.65193 D48 0.70029 0.00009 0.00000 0.02561 0.02546 0.72574 D49 -1.60530 0.00007 0.00000 0.02853 0.02843 -1.57687 D50 2.59235 0.00002 0.00000 0.02990 0.02979 2.62214 D51 -1.34676 -0.00001 0.00000 0.03033 0.03042 -1.31634 D52 2.63084 -0.00004 0.00000 0.03325 0.03339 2.66423 D53 0.54531 -0.00008 0.00000 0.03462 0.03475 0.58006 D54 2.82893 0.00035 0.00000 0.03373 0.03362 2.86254 D55 0.52334 0.00033 0.00000 0.03666 0.03659 0.55993 D56 -1.56219 0.00028 0.00000 0.03802 0.03794 -1.52425 D57 1.81332 -0.00025 0.00000 -0.03536 -0.03528 1.77804 D58 -1.82926 0.00009 0.00000 -0.02799 -0.02782 -1.85708 D59 0.02485 -0.00012 0.00000 -0.02126 -0.02123 0.00362 D60 2.66546 0.00022 0.00000 -0.01389 -0.01377 2.65169 D61 -2.62903 -0.00032 0.00000 -0.01585 -0.01591 -2.64494 D62 0.01158 0.00003 0.00000 -0.00848 -0.00846 0.00312 D63 0.35578 0.00019 0.00000 -0.01807 -0.01809 0.33770 D64 -1.21383 -0.00002 0.00000 0.00966 0.00958 -1.20426 D65 1.93722 -0.00002 0.00000 0.00993 0.00972 1.94693 D66 2.00031 0.00009 0.00000 -0.01563 -0.01553 1.98477 D67 0.43069 -0.00012 0.00000 0.01210 0.01213 0.44282 D68 -2.70145 -0.00012 0.00000 0.01237 0.01227 -2.68918 D69 -1.59773 0.00030 0.00000 -0.01908 -0.01892 -1.61665 D70 3.11584 0.00009 0.00000 0.00865 0.00874 3.12458 D71 -0.01629 0.00009 0.00000 0.00892 0.00888 -0.00741 D72 1.53368 -0.00035 0.00000 -0.00835 -0.00854 1.52514 D73 -3.13529 0.00002 0.00000 0.00529 0.00519 -3.13010 D74 -0.00331 -0.00013 0.00000 0.00546 0.00545 0.00214 D75 -2.06998 -0.00028 0.00000 -0.00634 -0.00641 -2.07640 D76 -0.45577 0.00009 0.00000 0.00730 0.00732 -0.44845 D77 2.67621 -0.00005 0.00000 0.00747 0.00757 2.68378 D78 1.56395 -0.00004 0.00000 -0.00467 -0.00487 1.55907 D79 0.01416 -0.00016 0.00000 -0.00544 -0.00542 0.00874 D80 -3.11995 -0.00017 0.00000 -0.00523 -0.00531 -3.12526 D81 -1.19990 0.00001 0.00000 0.00377 0.00401 -1.19589 D82 -0.00693 0.00018 0.00000 0.00014 0.00014 -0.00679 D83 3.12707 0.00007 0.00000 0.00027 0.00033 3.12739 D84 0.06905 -0.00014 0.00000 -0.05918 -0.05931 0.00974 D85 -2.08624 -0.00023 0.00000 -0.06431 -0.06431 -2.15056 D86 2.16725 -0.00027 0.00000 -0.06521 -0.06530 2.10195 D87 -2.01698 -0.00004 0.00000 -0.06319 -0.06325 -2.08022 D88 2.11092 -0.00013 0.00000 -0.06832 -0.06825 2.04267 D89 0.08122 -0.00017 0.00000 -0.06922 -0.06923 0.01199 D90 2.23351 -0.00001 0.00000 -0.06156 -0.06170 2.17181 D91 0.07822 -0.00010 0.00000 -0.06669 -0.06670 0.01152 D92 -1.95148 -0.00014 0.00000 -0.06759 -0.06768 -2.01916 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.106954 0.001800 NO RMS Displacement 0.029552 0.001200 NO Predicted change in Energy=-1.236974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448955 -1.167765 1.457706 2 1 0 0.327980 -2.262740 1.417736 3 6 0 0.579630 1.524193 1.132142 4 1 0 0.563728 2.585312 0.833721 5 6 0 -0.522506 -0.381916 2.073715 6 1 0 -1.406616 -0.842831 2.539845 7 6 0 -0.455169 1.003628 1.905918 8 1 0 -1.285754 1.644546 2.238755 9 6 0 -0.121295 -0.727382 -0.581219 10 1 0 0.625648 -1.449688 -0.920001 11 6 0 -0.060771 0.669879 -0.747953 12 1 0 0.739749 1.226320 -1.241993 13 6 0 -1.562702 -1.097830 -0.529283 14 8 0 -2.177150 -2.146355 -0.415920 15 6 0 -1.464923 1.163861 -0.794693 16 8 0 -1.986689 2.258879 -0.930521 17 8 0 -2.341498 0.069741 -0.654165 18 6 0 1.839975 -0.651802 1.314724 19 1 0 2.401347 -0.932321 2.249832 20 1 0 2.358561 -1.170289 0.465061 21 6 0 1.912746 0.857502 1.124692 22 1 0 2.457583 1.097501 0.173094 23 1 0 2.519809 1.305048 1.960870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102362 0.000000 3 C 2.714720 3.806015 0.000000 4 H 3.806326 4.888789 1.102398 0.000000 5 C 1.393112 2.165902 2.394684 3.394396 0.000000 6 H 2.172499 2.506809 3.395527 4.306423 1.100624 7 C 2.394427 3.394230 1.393028 2.165521 1.397290 8 H 3.395342 4.306401 2.172265 2.505941 2.171712 9 C 2.162484 2.560272 2.914874 3.666776 2.707210 10 H 2.400873 2.492925 3.613499 4.400067 3.379456 11 C 2.915765 3.666277 2.162111 2.561362 3.046519 12 H 3.620025 4.406501 2.398101 2.487254 3.895334 13 C 2.828388 2.953400 3.771594 4.465984 2.893119 14 O 3.371134 3.106689 4.844508 5.609161 3.471221 15 C 3.764667 4.455439 2.832443 2.964402 3.391952 16 O 4.835068 5.596164 3.373476 3.118291 4.259468 17 O 3.711879 4.106014 3.720123 4.120951 3.309691 18 C 1.490503 2.211755 2.521262 3.512702 2.496041 19 H 2.120079 2.600241 3.256124 4.213781 2.980416 20 H 2.152196 2.494855 3.296942 4.178741 3.392616 21 C 2.520970 3.511875 1.490547 2.211298 2.892620 22 H 3.288807 4.168401 2.151406 2.497338 3.831705 23 H 3.264417 4.222348 2.121110 2.595341 3.480554 6 7 8 9 10 6 H 0.000000 7 C 2.171756 0.000000 8 H 2.508448 1.100649 0.000000 9 C 3.377339 3.048559 3.864487 0.000000 10 H 4.058190 3.895220 4.817207 1.092897 0.000000 11 C 3.861244 2.703695 3.372089 1.408474 2.234577 12 H 4.815659 3.374428 4.048850 2.234943 2.697724 13 C 3.083656 3.401905 3.906324 1.489155 2.250631 14 O 3.321061 4.275341 4.713049 2.503467 2.931744 15 C 3.892218 2.887660 3.076519 2.329744 3.349154 16 O 4.690473 3.459277 3.303488 3.538285 4.536286 17 O 3.450868 3.314273 3.458844 2.360090 3.344143 18 C 3.475309 2.890959 3.987133 2.728900 2.665559 19 H 3.820040 3.467832 4.498342 3.797443 3.669961 20 H 4.311440 3.836543 4.934604 2.727738 2.235944 21 C 3.988979 2.497737 3.477208 3.091813 3.340735 22 H 4.929345 3.390519 4.310312 3.248045 3.322501 23 H 4.512806 2.990714 3.830769 4.191470 4.413143 11 12 13 14 15 11 C 0.000000 12 H 1.092948 0.000000 13 C 2.329894 3.348269 0.000000 14 O 3.538429 4.534935 1.220575 0.000000 15 C 1.489244 2.250458 2.279309 3.407091 0.000000 16 O 2.503481 2.932007 3.407089 4.439277 1.220555 17 O 2.360229 3.343248 1.409021 2.234917 1.408983 18 C 3.100696 3.357774 3.895833 4.622349 4.320721 19 H 4.197116 4.428711 4.844023 5.435325 5.348940 20 H 3.272734 3.358321 4.046019 4.722447 4.653415 21 C 2.727044 2.667048 4.317139 5.303196 3.896992 22 H 2.715382 2.229354 4.634167 5.687732 4.040677 23 H 3.794806 3.665126 5.351783 6.294660 4.846768 16 17 18 19 20 16 O 0.000000 17 O 2.234858 0.000000 18 C 5.306275 4.677806 0.000000 19 H 6.289139 5.650833 1.126169 0.000000 20 H 5.708594 4.988076 1.122358 1.801074 0.000000 21 C 4.625295 4.677980 1.522960 2.169824 2.178486 22 H 4.724228 4.977131 2.178261 2.904510 2.288651 23 H 5.438609 5.656563 2.170010 2.259060 2.896677 21 22 23 21 C 0.000000 22 H 1.122491 0.000000 23 H 1.126063 1.800859 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 -1.298578 -1.356684 -0.304883 2 1 0 -1.144143 -2.443581 -0.204841 3 6 0 -1.307748 1.357976 -0.289398 4 1 0 -1.162256 2.445104 -0.178646 5 6 0 -0.841897 -0.690031 -1.439686 6 1 0 -0.341273 -1.239230 -2.251553 7 6 0 -0.846557 0.707228 -1.431483 8 1 0 -0.349699 1.269161 -2.236958 9 6 0 0.276836 -0.705177 1.025511 10 1 0 -0.144341 -1.350700 1.800323 11 6 0 0.276974 0.703296 1.027711 12 1 0 -0.141105 1.347017 1.805765 13 6 0 1.467566 -1.139660 0.243867 14 8 0 1.950919 -2.219239 -0.057268 15 6 0 1.465513 1.139648 0.243607 16 8 0 1.945627 2.220034 -0.059725 17 8 0 2.155137 0.000586 -0.217030 18 6 0 -2.401658 -0.769289 0.507385 19 1 0 -3.373320 -1.133370 0.069694 20 1 0 -2.359103 -1.162426 1.557775 21 6 0 -2.402302 0.753600 0.522026 22 1 0 -2.347917 1.126094 1.579512 23 1 0 -3.379199 1.125434 0.103182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579035 0.8585090 0.6511335 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 468.6534643356 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006416 -0.000859 -0.000403 Ang= 0.74 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) = -0.515019899731E-01 A.U. after 14 cycles NFock= 13 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 -0.000010624 0.000030234 0.000036781 2 1 0.000010470 0.000007923 0.000026856 3 6 -0.000071876 -0.000043273 -0.000000195 4 1 -0.000005027 -0.000013770 -0.000011753 5 6 -0.000033932 -0.000011929 -0.000111039 6 1 0.000007198 -0.000011343 0.000000144 7 6 0.000101947 -0.000041438 0.000099626 8 1 0.000030943 0.000021535 0.000036609 9 6 -0.000002374 -0.000010466 -0.000070657 10 1 0.000011873 -0.000018780 0.000033839 11 6 0.000040126 0.000011745 -0.000016351 12 1 -0.000002067 -0.000009009 -0.000011403 13 6 -0.000009623 0.000050019 0.000057994 14 8 0.000005020 0.000015265 -0.000017907 15 6 -0.000045814 -0.000036097 -0.000058744 16 8 -0.000027961 0.000017821 -0.000056421 17 8 0.000023501 0.000009041 0.000039290 18 6 -0.000013810 0.000015888 0.000039840 19 1 0.000029032 -0.000022786 -0.000023206 20 1 -0.000028624 0.000005372 -0.000027199 21 6 -0.000014164 0.000019765 -0.000009758 22 1 0.000035376 0.000018259 0.000018890 23 1 -0.000029590 -0.000003977 0.000024766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111039 RMS 0.000035660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107372 RMS 0.000016910 Search for a saddle point. Step number 44 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 25 29 30 31 32 33 34 36 37 38 39 41 42 43 44 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 0 0 0 Eigenvalues --- -0.19345 0.00115 0.00343 0.00478 0.00725 Eigenvalues --- 0.00994 0.01213 0.01655 0.01791 0.02121 Eigenvalues --- 0.02314 0.02669 0.02839 0.03038 0.03172 Eigenvalues --- 0.03657 0.03748 0.03872 0.03973 0.04130 Eigenvalues --- 0.04155 0.04387 0.05008 0.05744 0.05878 Eigenvalues --- 0.06564 0.06953 0.07165 0.07366 0.07697 Eigenvalues --- 0.08009 0.08193 0.09230 0.09852 0.10521 Eigenvalues --- 0.11363 0.11908 0.14897 0.16131 0.19111 Eigenvalues --- 0.23768 0.28150 0.29006 0.30272 0.31634 Eigenvalues --- 0.32243 0.32269 0.32334 0.32609 0.33090 Eigenvalues --- 0.33371 0.35059 0.36557 0.36680 0.37221 Eigenvalues --- 0.38229 0.40183 0.44273 0.45865 0.55410 Eigenvalues --- 0.70264 1.18329 1.19172 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 -0.54439 -0.26830 -0.26360 0.22877 -0.18309 D42 D30 R6 D39 D60 1 0.16394 -0.14473 0.14111 0.14068 -0.13599 RFO step: Lambda0=4.739428655D-09 Lambda=-5.16198429D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561953 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 -0.00001 0.00000 0.00001 0.00001 2.08317 R2 2.63260 -0.00004 0.00000 -0.00013 -0.00013 2.63247 R3 4.08650 0.00001 0.00000 -0.00078 -0.00078 4.08572 R4 2.81664 -0.00001 0.00000 -0.00002 -0.00002 2.81662 R5 2.08323 -0.00001 0.00000 -0.00003 -0.00003 2.08320 R6 2.63244 -0.00008 0.00000 -0.00036 -0.00036 2.63208 R7 2.81672 -0.00002 0.00000 0.00004 0.00004 2.81677 R8 2.07988 -0.00001 0.00000 0.00004 0.00004 2.07992 R9 2.64050 -0.00003 0.00000 0.00005 0.00005 2.64055 R10 5.82727 -0.00002 0.00000 0.00115 0.00115 5.82841 R11 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07988 R12 5.45689 0.00011 0.00000 0.00601 0.00601 5.46290 R13 2.06528 0.00001 0.00000 0.00010 0.00010 2.06538 R14 2.66163 0.00000 0.00000 -0.00020 -0.00021 2.66142 R15 2.81409 0.00000 0.00000 0.00024 0.00024 2.81433 R16 2.06537 0.00000 0.00000 -0.00001 -0.00001 2.06537 R17 2.81426 0.00003 0.00000 -0.00014 -0.00014 2.81412 R18 2.30655 -0.00002 0.00000 -0.00002 -0.00002 2.30653 R19 2.66266 -0.00003 0.00000 -0.00017 -0.00017 2.66250 R20 2.30651 0.00003 0.00000 0.00003 0.00003 2.30654 R21 2.66259 -0.00003 0.00000 -0.00004 -0.00004 2.66255 R22 2.12815 0.00000 0.00000 -0.00008 -0.00008 2.12807 R23 2.12095 0.00000 0.00000 0.00014 0.00014 2.12109 R24 2.87798 0.00000 0.00000 -0.00004 -0.00004 2.87793 R25 2.12120 0.00001 0.00000 -0.00012 -0.00012 2.12108 R26 2.12795 0.00000 0.00000 0.00010 0.00010 2.12805 A1 2.09419 0.00000 0.00000 -0.00015 -0.00015 2.09404 A2 1.71041 0.00000 0.00000 0.00061 0.00061 1.71102 A3 2.02950 0.00001 0.00000 -0.00072 -0.00071 2.02879 A4 1.68923 0.00001 0.00000 -0.00045 -0.00045 1.68877 A5 2.09201 0.00000 0.00000 0.00112 0.00111 2.09313 A6 1.65606 0.00000 0.00000 -0.00079 -0.00079 1.65527 A7 2.09364 0.00000 0.00000 0.00040 0.00041 2.09405 A8 2.02871 0.00000 0.00000 0.00027 0.00027 2.02899 A9 2.09441 0.00000 0.00000 -0.00110 -0.00111 2.09330 A10 2.10737 0.00001 0.00000 -0.00041 -0.00041 2.10696 A11 2.06309 0.00000 0.00000 0.00020 0.00020 2.06329 A12 2.09998 -0.00001 0.00000 0.00029 0.00030 2.10027 A13 1.21725 -0.00001 0.00000 -0.00053 -0.00053 1.21671 A14 2.06355 0.00001 0.00000 -0.00040 -0.00040 2.06315 A15 2.10707 -0.00001 0.00000 -0.00004 -0.00003 2.10704 A16 1.28652 -0.00001 0.00000 -0.00357 -0.00356 1.28296 A17 2.09987 0.00000 0.00000 0.00042 0.00042 2.10029 A18 1.72185 -0.00001 0.00000 0.00259 0.00258 1.72443 A19 1.55742 0.00002 0.00000 0.00088 0.00088 1.55830 A20 1.54825 -0.00001 0.00000 -0.00106 -0.00106 1.54719 A21 1.87791 0.00002 0.00000 -0.00065 -0.00066 1.87725 A22 1.74335 -0.00002 0.00000 0.00327 0.00326 1.74662 A23 2.20134 0.00000 0.00000 0.00041 0.00040 2.20174 A24 2.10359 0.00001 0.00000 -0.00084 -0.00084 2.10275 A25 1.86764 -0.00001 0.00000 -0.00020 -0.00020 1.86745 A26 2.20192 0.00000 0.00000 0.00020 0.00020 2.20211 A27 1.86738 -0.00001 0.00000 0.00017 0.00017 1.86756 A28 2.10311 0.00001 0.00000 0.00015 0.00015 2.10326 A29 1.53594 0.00001 0.00000 -0.00119 -0.00120 1.53474 A30 1.57488 -0.00002 0.00000 -0.00282 -0.00282 1.57206 A31 1.61848 0.00002 0.00000 0.00570 0.00570 1.62418 A32 2.35210 0.00000 0.00000 -0.00009 -0.00009 2.35201 A33 1.90262 0.00001 0.00000 0.00009 0.00008 1.90271 A34 2.02843 -0.00001 0.00000 0.00000 0.00000 2.02843 A35 1.18375 0.00000 0.00000 -0.00026 -0.00026 1.18349 A36 1.87899 0.00004 0.00000 0.00327 0.00327 1.88227 A37 1.65207 -0.00003 0.00000 -0.00349 -0.00350 1.64857 A38 2.35200 0.00001 0.00000 -0.00001 -0.00001 2.35199 A39 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A40 2.02841 -0.00001 0.00000 0.00001 0.00002 2.02843 A41 1.88435 0.00001 0.00000 -0.00005 -0.00005 1.88430 A42 1.87478 0.00001 0.00000 0.00063 0.00064 1.87542 A43 1.92188 0.00000 0.00000 -0.00055 -0.00055 1.92133 A44 1.98191 -0.00001 0.00000 0.00010 0.00008 1.98199 A45 1.85793 0.00000 0.00000 -0.00028 -0.00029 1.85764 A46 1.90355 0.00000 0.00000 0.00022 0.00022 1.90377 A47 1.91908 0.00001 0.00000 -0.00011 -0.00011 1.91897 A48 1.98221 -0.00001 0.00000 -0.00028 -0.00030 1.98192 A49 1.92061 0.00001 0.00000 0.00070 0.00071 1.92132 A50 1.87620 -0.00001 0.00000 -0.00071 -0.00071 1.87550 A51 1.91863 0.00001 0.00000 0.00030 0.00030 1.91894 A52 1.90391 0.00000 0.00000 -0.00009 -0.00009 1.90382 A53 1.85758 0.00000 0.00000 0.00008 0.00007 1.85765 D1 0.01893 0.00000 0.00000 -0.00035 -0.00035 0.01859 D2 -2.95230 -0.00001 0.00000 -0.00094 -0.00093 -2.95323 D3 1.82228 0.00001 0.00000 0.00005 0.00005 1.82234 D4 -1.14895 -0.00001 0.00000 -0.00054 -0.00053 -1.14948 D5 -2.72211 0.00001 0.00000 -0.00090 -0.00090 -2.72301 D6 0.58984 -0.00001 0.00000 -0.00149 -0.00149 0.58835 D7 -0.93288 0.00000 0.00000 0.00634 0.00634 -0.92654 D8 3.12152 0.00000 0.00000 0.00645 0.00645 3.12797 D9 1.17519 0.00001 0.00000 0.00553 0.00553 1.18072 D10 -3.05641 0.00001 0.00000 0.00646 0.00646 -3.04994 D11 0.99799 0.00001 0.00000 0.00657 0.00657 1.00457 D12 -0.94834 0.00001 0.00000 0.00566 0.00566 -0.94268 D13 1.11679 0.00001 0.00000 0.00555 0.00555 1.12234 D14 -1.11200 0.00001 0.00000 0.00566 0.00566 -1.10634 D15 -3.05833 0.00002 0.00000 0.00474 0.00475 -3.05358 D16 -1.21856 0.00002 0.00000 0.00824 0.00824 -1.21032 D17 0.79783 0.00001 0.00000 0.00797 0.00797 0.80580 D18 2.95838 0.00001 0.00000 0.00747 0.00747 2.96585 D19 1.53684 0.00001 0.00000 0.00888 0.00888 1.54572 D20 -2.72995 0.00001 0.00000 0.00861 0.00861 -2.72134 D21 -0.56940 0.00001 0.00000 0.00811 0.00811 -0.56129 D22 -2.98865 0.00002 0.00000 0.00810 0.00809 -2.98055 D23 -0.97226 0.00002 0.00000 0.00783 0.00782 -0.96443 D24 1.18829 0.00002 0.00000 0.00733 0.00732 1.19562 D25 2.95485 -0.00001 0.00000 -0.00125 -0.00125 2.95360 D26 -0.01676 -0.00001 0.00000 -0.00123 -0.00123 -0.01799 D27 1.36299 0.00001 0.00000 -0.00250 -0.00249 1.36050 D28 -0.58444 -0.00002 0.00000 -0.00242 -0.00242 -0.58686 D29 2.72714 -0.00003 0.00000 -0.00241 -0.00241 2.72474 D30 -2.17629 0.00000 0.00000 -0.00368 -0.00367 -2.17995 D31 -2.97120 0.00000 0.00000 0.00790 0.00790 -2.96329 D32 -0.81198 0.00001 0.00000 0.00863 0.00863 -0.80335 D33 1.20412 0.00001 0.00000 0.00869 0.00869 1.21281 D34 0.55381 0.00001 0.00000 0.00899 0.00899 0.56280 D35 2.71303 0.00002 0.00000 0.00972 0.00971 2.72275 D36 -1.55406 0.00002 0.00000 0.00978 0.00978 -1.54428 D37 -1.22347 -0.00001 0.00000 -0.00344 -0.00345 -1.22691 D38 1.74417 0.00001 0.00000 -0.00285 -0.00286 1.74132 D39 -0.00023 0.00002 0.00000 -0.00125 -0.00125 -0.00148 D40 2.97211 0.00002 0.00000 -0.00131 -0.00131 2.97079 D41 1.32792 0.00000 0.00000 -0.00397 -0.00398 1.32395 D42 -2.97220 0.00000 0.00000 -0.00177 -0.00177 -2.97397 D43 0.00013 0.00000 0.00000 -0.00183 -0.00183 -0.00170 D44 -1.64405 -0.00001 0.00000 -0.00449 -0.00449 -1.64855 D45 0.24954 0.00000 0.00000 0.00539 0.00539 0.25493 D46 2.60205 0.00000 0.00000 0.00546 0.00547 2.60752 D47 -1.65193 -0.00001 0.00000 0.00547 0.00547 -1.64646 D48 0.72574 0.00001 0.00000 0.00459 0.00459 0.73033 D49 -1.57687 0.00001 0.00000 0.00547 0.00546 -1.57141 D50 2.62214 0.00002 0.00000 0.00600 0.00600 2.62814 D51 -1.31634 -0.00001 0.00000 0.00573 0.00573 -1.31061 D52 2.66423 0.00000 0.00000 0.00661 0.00661 2.67084 D53 0.58006 0.00001 0.00000 0.00714 0.00714 0.58720 D54 2.86254 -0.00001 0.00000 0.00496 0.00496 2.86750 D55 0.55993 -0.00001 0.00000 0.00584 0.00584 0.56576 D56 -1.52425 0.00000 0.00000 0.00637 0.00637 -1.51788 D57 1.77804 0.00001 0.00000 -0.00655 -0.00655 1.77149 D58 -1.85708 0.00001 0.00000 -0.00545 -0.00544 -1.86252 D59 0.00362 0.00001 0.00000 -0.00481 -0.00481 -0.00119 D60 2.65169 0.00001 0.00000 -0.00370 -0.00370 2.64799 D61 -2.64494 0.00000 0.00000 -0.00322 -0.00323 -2.64817 D62 0.00312 0.00000 0.00000 -0.00212 -0.00212 0.00100 D63 0.33770 -0.00001 0.00000 -0.00379 -0.00379 0.33390 D64 -1.20426 0.00000 0.00000 0.00137 0.00137 -1.20289 D65 1.94693 0.00001 0.00000 0.00184 0.00183 1.94876 D66 1.98477 -0.00003 0.00000 -0.00325 -0.00325 1.98152 D67 0.44282 -0.00002 0.00000 0.00190 0.00190 0.44472 D68 -2.68918 -0.00001 0.00000 0.00237 0.00237 -2.68681 D69 -1.61665 -0.00002 0.00000 -0.00432 -0.00432 -1.62097 D70 3.12458 -0.00001 0.00000 0.00083 0.00084 3.12542 D71 -0.00741 0.00000 0.00000 0.00130 0.00130 -0.00611 D72 1.52514 -0.00003 0.00000 -0.00179 -0.00180 1.52334 D73 -3.13010 0.00003 0.00000 0.00270 0.00270 -3.12739 D74 0.00214 0.00001 0.00000 0.00228 0.00228 0.00442 D75 -2.07640 -0.00003 0.00000 -0.00075 -0.00075 -2.07715 D76 -0.44845 0.00002 0.00000 0.00375 0.00375 -0.44470 D77 2.68378 0.00000 0.00000 0.00333 0.00333 2.68711 D78 1.55907 0.00002 0.00000 0.00084 0.00083 1.55990 D79 0.00874 0.00000 0.00000 0.00013 0.00014 0.00888 D80 -3.12526 0.00001 0.00000 0.00050 0.00050 -3.12476 D81 -1.19589 0.00000 0.00000 0.00000 0.00001 -1.19588 D82 -0.00679 -0.00001 0.00000 -0.00146 -0.00146 -0.00825 D83 3.12739 -0.00002 0.00000 -0.00179 -0.00179 3.12560 D84 0.00974 0.00000 0.00000 -0.01102 -0.01103 -0.00129 D85 -2.15056 -0.00001 0.00000 -0.01197 -0.01197 -2.16253 D86 2.10195 -0.00001 0.00000 -0.01218 -0.01218 2.08977 D87 -2.08022 -0.00001 0.00000 -0.01204 -0.01204 -2.09227 D88 2.04267 -0.00002 0.00000 -0.01299 -0.01299 2.02968 D89 0.01199 -0.00002 0.00000 -0.01320 -0.01320 -0.00121 D90 2.17181 -0.00001 0.00000 -0.01176 -0.01177 2.16005 D91 0.01152 -0.00002 0.00000 -0.01271 -0.01271 -0.00119 D92 -2.01916 -0.00002 0.00000 -0.01292 -0.01292 -2.03208 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020190 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-2.587413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451547 -1.167999 1.458250 2 1 0 0.333118 -2.263318 1.420027 3 6 0 0.576690 1.523814 1.132191 4 1 0 0.558267 2.584291 0.831705 5 6 0 -0.520576 -0.383850 2.075219 6 1 0 -1.402579 -0.846790 2.543379 7 6 0 -0.456654 1.001780 1.906581 8 1 0 -1.288466 1.641235 2.239093 9 6 0 -0.124100 -0.730537 -0.579349 10 1 0 0.619271 -1.456712 -0.917895 11 6 0 -0.058528 0.666050 -0.748867 12 1 0 0.745181 1.219009 -1.241632 13 6 0 -1.567031 -1.095384 -0.526448 14 8 0 -2.185369 -2.141287 -0.410174 15 6 0 -1.460748 1.164900 -0.799366 16 8 0 -1.978371 2.261188 -0.940815 17 8 0 -2.341429 0.074579 -0.655245 18 6 0 1.841220 -0.649836 1.310337 19 1 0 2.408924 -0.935410 2.240022 20 1 0 2.354868 -1.163010 0.454377 21 6 0 1.911557 0.860555 1.128373 22 1 0 2.461666 1.106964 0.181532 23 1 0 2.512178 1.305257 1.970770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102365 0.000000 3 C 2.714375 3.805856 0.000000 4 H 3.805737 4.888367 1.102381 0.000000 5 C 1.393041 2.165748 2.394260 3.394127 0.000000 6 H 2.172202 2.506215 3.395397 4.306631 1.100644 7 C 2.394529 3.394309 1.392839 2.165587 1.397317 8 H 3.395461 4.306499 2.172056 2.506096 2.171976 9 C 2.162072 2.560463 2.915918 3.666713 2.706311 10 H 2.399490 2.489654 3.617762 4.403922 3.377723 11 C 2.914667 3.665882 2.162786 2.560916 3.048154 12 H 3.615715 4.402366 2.399236 2.489510 3.895228 13 C 2.831777 2.960305 3.769194 4.461107 2.893098 14 O 3.375149 3.115655 4.841573 5.603650 3.469481 15 C 3.767774 4.460531 2.830351 2.958291 3.397909 16 O 4.839353 5.602474 3.371856 3.111391 4.268238 17 O 3.716394 4.114088 3.716266 4.113139 3.313774 18 C 1.490490 2.211272 2.521016 3.512070 2.496772 19 H 2.120516 2.597056 3.260698 4.218600 2.985524 20 H 2.151840 2.496122 3.292472 4.172819 3.391518 21 C 2.521007 3.512137 1.490569 2.211487 2.891424 22 H 3.293334 4.174133 2.151895 2.495626 3.834364 23 H 3.259735 4.217386 2.120635 2.598301 3.472980 6 7 8 9 10 6 H 0.000000 7 C 2.171980 0.000000 8 H 2.509160 1.100626 0.000000 9 C 3.376308 3.048174 3.863246 0.000000 10 H 4.054663 3.896083 4.816981 1.092951 0.000000 11 C 3.864459 2.706035 3.375150 1.408365 2.234749 12 H 4.817334 3.376810 4.053324 2.234949 2.698173 13 C 3.084263 3.398627 3.900628 1.489282 2.250267 14 O 3.318427 4.270208 4.704310 2.503531 2.931284 15 C 3.901823 2.890841 3.080390 2.329746 3.348637 16 O 4.704325 3.465458 3.312420 3.538276 4.535531 17 O 3.458548 3.312859 3.455479 2.360195 3.343588 18 C 3.475833 2.891983 3.988298 2.727620 2.666313 19 H 3.824583 3.474971 4.506639 3.795661 3.667023 20 H 4.310723 3.834041 4.931823 2.720460 2.231970 21 C 3.987577 2.496793 3.476105 3.097061 3.350663 22 H 4.932329 3.391674 4.310741 3.262137 3.342992 23 H 4.503833 2.984993 3.824888 4.194941 4.422212 11 12 13 14 15 11 C 0.000000 12 H 1.092945 0.000000 13 C 2.329742 3.348764 0.000000 14 O 3.538264 4.535530 1.220564 0.000000 15 C 1.489167 2.250478 2.279180 3.406966 0.000000 16 O 2.503418 2.931615 3.406974 4.439168 1.220569 17 O 2.360135 3.343760 1.408933 2.234833 1.408961 18 C 3.095306 3.347600 3.897238 4.625797 4.318229 19 H 4.193621 4.419443 4.846356 5.439229 5.350097 20 H 3.258488 3.337897 4.043251 4.724217 4.642193 21 C 2.728204 2.665679 4.320266 5.306881 3.896311 22 H 2.722394 2.232548 4.645640 5.700543 4.043618 23 H 3.796517 3.667321 5.351553 6.294006 4.845357 16 17 18 19 20 16 O 0.000000 17 O 2.234864 0.000000 18 C 5.303868 4.677910 0.000000 19 H 6.291607 5.654070 1.126124 0.000000 20 H 5.696372 4.981776 1.122430 1.800903 0.000000 21 C 4.623295 4.678348 1.522937 2.169937 2.178442 22 H 4.722904 4.983547 2.178417 2.900251 2.288807 23 H 5.436558 5.654028 2.169964 2.259147 2.901127 21 22 23 21 C 0.000000 22 H 1.122428 0.000000 23 H 1.126117 1.800901 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 -1.302531 -1.357868 -0.297524 2 1 0 -1.152057 -2.444882 -0.192802 3 6 0 -1.304460 1.356506 -0.296538 4 1 0 -1.154730 2.443483 -0.190205 5 6 0 -0.845730 -0.698430 -1.436399 6 1 0 -0.348771 -1.253775 -2.246362 7 6 0 -0.845873 0.698887 -1.435501 8 1 0 -0.347664 1.255383 -2.243880 9 6 0 0.277942 -0.705177 1.025598 10 1 0 -0.140452 -1.350955 1.801780 11 6 0 0.276592 0.703187 1.026749 12 1 0 -0.143843 1.347216 1.803275 13 6 0 1.468532 -1.138740 0.242987 14 8 0 1.952420 -2.217972 -0.058487 15 6 0 1.465431 1.140438 0.243745 16 8 0 1.945884 2.221191 -0.057793 17 8 0 2.155244 0.001922 -0.217893 18 6 0 -2.400974 -0.763250 0.515750 19 1 0 -3.375364 -1.132491 0.088689 20 1 0 -2.350844 -1.146005 1.569712 21 6 0 -2.402695 0.759686 0.515547 22 1 0 -2.354685 1.142798 1.569475 23 1 0 -3.377378 1.126655 0.087220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578721 0.8581445 0.6509689 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 468.6284443740 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001346 -0.000157 0.000156 Ang= 0.16 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) = -0.515044376244E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000004616 -0.000026086 0.000063420 2 1 -0.000019968 -0.000005642 0.000013005 3 6 0.000167263 0.000092118 -0.000091883 4 1 -0.000001321 0.000000548 0.000012137 5 6 -0.000045439 -0.000034492 -0.000016031 6 1 -0.000008155 0.000023793 -0.000015074 7 6 -0.000061246 -0.000099470 0.000078207 8 1 -0.000000810 -0.000011416 0.000047094 9 6 -0.000002927 -0.000072312 -0.000120618 10 1 0.000026737 0.000007557 0.000034405 11 6 0.000026244 0.000084393 -0.000031507 12 1 -0.000001810 -0.000028930 0.000007062 13 6 -0.000004436 -0.000011192 0.000056833 14 8 0.000004271 0.000003968 -0.000008154 15 6 -0.000028883 0.000023322 -0.000023855 16 8 -0.000016580 0.000004902 -0.000023214 17 8 -0.000020142 0.000009393 0.000016522 18 6 0.000038438 0.000007587 0.000006134 19 1 0.000001743 0.000003587 0.000000303 20 1 -0.000000398 0.000003886 -0.000004803 21 6 -0.000033880 0.000024938 0.000001270 22 1 -0.000008036 -0.000002078 -0.000003628 23 1 -0.000006049 0.000001627 0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167263 RMS 0.000041502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154168 RMS 0.000018403 Search for a saddle point. Step number 45 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 25 29 30 31 32 33 34 36 37 38 39 41 42 43 44 45 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 0 0 0 0 Eigenvalues --- -0.19262 0.00131 0.00291 0.00468 0.00702 Eigenvalues --- 0.00949 0.01065 0.01657 0.01782 0.02130 Eigenvalues --- 0.02312 0.02601 0.02823 0.03037 0.03139 Eigenvalues --- 0.03652 0.03763 0.03853 0.03925 0.04127 Eigenvalues --- 0.04161 0.04400 0.05011 0.05744 0.05853 Eigenvalues --- 0.06580 0.06947 0.07173 0.07369 0.07702 Eigenvalues --- 0.08002 0.08164 0.09282 0.09898 0.10522 Eigenvalues --- 0.11370 0.11901 0.14895 0.16136 0.19102 Eigenvalues --- 0.23771 0.28174 0.29033 0.30274 0.31638 Eigenvalues --- 0.32244 0.32271 0.32334 0.32624 0.33121 Eigenvalues --- 0.33383 0.35059 0.36559 0.36701 0.37238 Eigenvalues --- 0.38280 0.40221 0.44351 0.45928 0.55448 Eigenvalues --- 0.70353 1.18325 1.19172 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 -0.54471 -0.27490 -0.26284 0.22885 -0.18180 D42 D30 R6 D39 D60 1 0.16186 -0.14498 0.14108 0.13974 -0.13541 RFO step: Lambda0=4.358447797D-09 Lambda=-7.10972720D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069129 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00001 0.00000 0.00002 0.00002 2.08319 R2 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R3 4.08572 0.00004 0.00000 0.00018 0.00018 4.08590 R4 2.81662 0.00006 0.00000 0.00011 0.00011 2.81673 R5 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R6 2.63208 0.00015 0.00000 0.00049 0.00049 2.63257 R7 2.81677 -0.00005 0.00000 -0.00014 -0.00014 2.81663 R8 2.07992 -0.00001 0.00000 0.00000 0.00000 2.07991 R9 2.64055 0.00000 0.00000 -0.00018 -0.00018 2.64037 R10 5.82841 -0.00001 0.00000 -0.00483 -0.00483 5.82359 R11 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R12 5.46290 0.00006 0.00000 0.00124 0.00124 5.46414 R13 2.06538 0.00000 0.00000 -0.00005 -0.00005 2.06532 R14 2.66142 0.00006 0.00000 0.00028 0.00028 2.66170 R15 2.81433 0.00002 0.00000 -0.00004 -0.00004 2.81429 R16 2.06537 -0.00002 0.00000 -0.00009 -0.00009 2.06528 R17 2.81412 0.00003 0.00000 0.00007 0.00007 2.81418 R18 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30654 R19 2.66250 0.00002 0.00000 0.00011 0.00011 2.66261 R20 2.30654 0.00001 0.00000 -0.00001 -0.00001 2.30653 R21 2.66255 0.00001 0.00000 0.00008 0.00008 2.66263 R22 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R24 2.87793 0.00003 0.00000 0.00012 0.00012 2.87806 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R26 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 A1 2.09404 -0.00001 0.00000 -0.00024 -0.00024 2.09380 A2 1.71102 0.00000 0.00000 0.00020 0.00020 1.71121 A3 2.02879 0.00002 0.00000 0.00025 0.00025 2.02904 A4 1.68877 0.00000 0.00000 -0.00037 -0.00037 1.68840 A5 2.09313 -0.00001 0.00000 -0.00005 -0.00005 2.09308 A6 1.65527 0.00000 0.00000 0.00028 0.00028 1.65555 A7 2.09405 0.00001 0.00000 -0.00009 -0.00009 2.09396 A8 2.02899 0.00002 0.00000 0.00028 0.00028 2.02926 A9 2.09330 -0.00003 0.00000 -0.00021 -0.00021 2.09309 A10 2.10696 0.00001 0.00000 0.00020 0.00020 2.10716 A11 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06325 A12 2.10027 -0.00001 0.00000 -0.00024 -0.00024 2.10003 A13 1.21671 0.00000 0.00000 0.00091 0.00091 1.21762 A14 2.06315 0.00002 0.00000 0.00016 0.00016 2.06331 A15 2.10704 0.00001 0.00000 0.00035 0.00035 2.10739 A16 1.28296 0.00001 0.00000 -0.00049 -0.00049 1.28247 A17 2.10029 -0.00002 0.00000 -0.00043 -0.00043 2.09987 A18 1.72443 0.00000 0.00000 -0.00030 -0.00030 1.72413 A19 1.55830 0.00001 0.00000 0.00133 0.00133 1.55963 A20 1.54719 0.00000 0.00000 -0.00024 -0.00024 1.54696 A21 1.87725 0.00000 0.00000 0.00021 0.00021 1.87746 A22 1.74662 -0.00002 0.00000 -0.00058 -0.00058 1.74604 A23 2.20174 0.00000 0.00000 -0.00013 -0.00013 2.20161 A24 2.10275 0.00002 0.00000 0.00048 0.00048 2.10323 A25 1.86745 -0.00001 0.00000 -0.00004 -0.00004 1.86741 A26 2.20211 -0.00002 0.00000 -0.00035 -0.00035 2.20177 A27 1.86756 0.00000 0.00000 0.00003 0.00003 1.86759 A28 2.10326 0.00002 0.00000 0.00035 0.00035 2.10361 A29 1.53474 0.00002 0.00000 0.00093 0.00093 1.53567 A30 1.57206 -0.00001 0.00000 -0.00046 -0.00046 1.57160 A31 1.62418 -0.00001 0.00000 -0.00037 -0.00037 1.62382 A32 2.35201 0.00000 0.00000 -0.00002 -0.00002 2.35199 A33 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A34 2.02843 0.00000 0.00000 0.00001 0.00001 2.02844 A35 1.18349 0.00000 0.00000 -0.00010 -0.00010 1.18339 A36 1.88227 0.00002 0.00000 0.00129 0.00129 1.88356 A37 1.64857 -0.00002 0.00000 -0.00132 -0.00132 1.64725 A38 2.35199 0.00001 0.00000 0.00007 0.00007 2.35207 A39 1.90272 0.00000 0.00000 -0.00007 -0.00007 1.90265 A40 2.02843 0.00000 0.00000 -0.00001 0.00000 2.02843 A41 1.88430 0.00001 0.00000 0.00006 0.00006 1.88436 A42 1.87542 -0.00001 0.00000 0.00003 0.00003 1.87545 A43 1.92133 0.00000 0.00000 -0.00007 -0.00007 1.92126 A44 1.98199 0.00001 0.00000 0.00002 0.00002 1.98201 A45 1.85764 0.00000 0.00000 0.00012 0.00012 1.85777 A46 1.90377 -0.00001 0.00000 -0.00004 -0.00004 1.90373 A47 1.91897 -0.00001 0.00000 -0.00005 -0.00005 1.91892 A48 1.98192 0.00002 0.00000 0.00007 0.00007 1.98199 A49 1.92132 -0.00001 0.00000 -0.00001 -0.00001 1.92131 A50 1.87550 0.00000 0.00000 -0.00005 -0.00005 1.87544 A51 1.91894 0.00001 0.00000 0.00001 0.00001 1.91895 A52 1.90382 -0.00001 0.00000 -0.00007 -0.00007 1.90374 A53 1.85765 0.00001 0.00000 0.00004 0.00004 1.85770 D1 0.01859 0.00000 0.00000 -0.00121 -0.00121 0.01738 D2 -2.95323 -0.00001 0.00000 -0.00067 -0.00067 -2.95390 D3 1.82234 0.00000 0.00000 -0.00126 -0.00126 1.82108 D4 -1.14948 -0.00001 0.00000 -0.00072 -0.00072 -1.15021 D5 -2.72301 0.00000 0.00000 -0.00117 -0.00117 -2.72418 D6 0.58835 -0.00001 0.00000 -0.00063 -0.00063 0.58773 D7 -0.92654 -0.00002 0.00000 -0.00016 -0.00016 -0.92671 D8 3.12797 -0.00001 0.00000 0.00002 0.00002 3.12799 D9 1.18072 0.00000 0.00000 0.00023 0.00023 1.18096 D10 -3.04994 -0.00001 0.00000 0.00012 0.00012 -3.04982 D11 1.00457 0.00000 0.00000 0.00031 0.00031 1.00487 D12 -0.94268 0.00001 0.00000 0.00052 0.00052 -0.94216 D13 1.12234 0.00000 0.00000 0.00018 0.00018 1.12252 D14 -1.10634 0.00001 0.00000 0.00037 0.00037 -1.10597 D15 -3.05358 0.00002 0.00000 0.00058 0.00058 -3.05300 D16 -1.21032 0.00000 0.00000 -0.00064 -0.00064 -1.21097 D17 0.80580 0.00000 0.00000 -0.00052 -0.00052 0.80528 D18 2.96585 0.00000 0.00000 -0.00063 -0.00063 2.96522 D19 1.54572 0.00000 0.00000 -0.00079 -0.00079 1.54493 D20 -2.72134 0.00000 0.00000 -0.00066 -0.00066 -2.72201 D21 -0.56129 0.00000 0.00000 -0.00077 -0.00077 -0.56207 D22 -2.98055 0.00000 0.00000 -0.00106 -0.00106 -2.98161 D23 -0.96443 0.00000 0.00000 -0.00094 -0.00094 -0.96537 D24 1.19562 0.00000 0.00000 -0.00104 -0.00104 1.19457 D25 2.95360 0.00000 0.00000 -0.00065 -0.00065 2.95295 D26 -0.01799 -0.00002 0.00000 -0.00117 -0.00117 -0.01915 D27 1.36050 0.00000 0.00000 0.00001 0.00001 1.36051 D28 -0.58686 0.00000 0.00000 -0.00067 -0.00067 -0.58753 D29 2.72474 -0.00001 0.00000 -0.00119 -0.00119 2.72355 D30 -2.17995 0.00000 0.00000 -0.00002 -0.00002 -2.17997 D31 -2.96329 -0.00002 0.00000 -0.00085 -0.00085 -2.96414 D32 -0.80335 -0.00001 0.00000 -0.00078 -0.00078 -0.80413 D33 1.21281 -0.00001 0.00000 -0.00076 -0.00076 1.21205 D34 0.56280 -0.00002 0.00000 -0.00075 -0.00075 0.56205 D35 2.72275 -0.00001 0.00000 -0.00068 -0.00068 2.72206 D36 -1.54428 -0.00001 0.00000 -0.00066 -0.00066 -1.54494 D37 -1.22691 0.00000 0.00000 0.00027 0.00027 -1.22664 D38 1.74132 0.00001 0.00000 -0.00026 -0.00026 1.74106 D39 -0.00148 0.00000 0.00000 0.00132 0.00132 -0.00015 D40 2.97079 0.00002 0.00000 0.00192 0.00192 2.97271 D41 1.32395 0.00002 0.00000 0.00062 0.00062 1.32457 D42 -2.97397 -0.00001 0.00000 0.00181 0.00181 -2.97216 D43 -0.00170 0.00001 0.00000 0.00241 0.00241 0.00070 D44 -1.64855 0.00000 0.00000 0.00111 0.00111 -1.64744 D45 0.25493 -0.00001 0.00000 -0.00038 -0.00038 0.25454 D46 2.60752 -0.00001 0.00000 -0.00041 -0.00041 2.60711 D47 -1.64646 -0.00001 0.00000 -0.00044 -0.00044 -1.64690 D48 0.73033 0.00001 0.00000 0.00015 0.00015 0.73048 D49 -1.57141 0.00000 0.00000 0.00041 0.00041 -1.57099 D50 2.62814 0.00001 0.00000 0.00061 0.00061 2.62875 D51 -1.31061 -0.00001 0.00000 -0.00008 -0.00008 -1.31069 D52 2.67084 -0.00002 0.00000 0.00018 0.00018 2.67102 D53 0.58720 -0.00001 0.00000 0.00038 0.00038 0.58758 D54 2.86750 0.00001 0.00000 0.00014 0.00014 2.86764 D55 0.56576 0.00000 0.00000 0.00040 0.00040 0.56617 D56 -1.51788 0.00001 0.00000 0.00061 0.00061 -1.51728 D57 1.77149 0.00001 0.00000 -0.00033 -0.00033 1.77116 D58 -1.86252 0.00002 0.00000 -0.00013 -0.00013 -1.86265 D59 -0.00119 0.00001 0.00000 -0.00012 -0.00012 -0.00131 D60 2.64799 0.00002 0.00000 0.00008 0.00008 2.64807 D61 -2.64817 -0.00002 0.00000 -0.00091 -0.00091 -2.64908 D62 0.00100 0.00000 0.00000 -0.00071 -0.00071 0.00029 D63 0.33390 0.00000 0.00000 0.00004 0.00004 0.33395 D64 -1.20289 -0.00001 0.00000 -0.00023 -0.00023 -1.20312 D65 1.94876 0.00000 0.00000 -0.00002 -0.00002 1.94874 D66 1.98152 -0.00001 0.00000 -0.00048 -0.00048 1.98104 D67 0.44472 -0.00001 0.00000 -0.00076 -0.00076 0.44397 D68 -2.68681 -0.00001 0.00000 -0.00054 -0.00054 -2.68735 D69 -1.62097 0.00000 0.00000 0.00006 0.00006 -1.62091 D70 3.12542 0.00000 0.00000 -0.00022 -0.00022 3.12520 D71 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00612 D72 1.52334 -0.00002 0.00000 -0.00030 -0.00030 1.52304 D73 -3.12739 0.00001 0.00000 0.00145 0.00145 -3.12595 D74 0.00442 0.00000 0.00000 0.00120 0.00120 0.00562 D75 -2.07715 -0.00002 0.00000 -0.00035 -0.00035 -2.07749 D76 -0.44470 0.00001 0.00000 0.00140 0.00140 -0.44330 D77 2.68711 0.00000 0.00000 0.00116 0.00116 2.68827 D78 1.55990 0.00001 0.00000 0.00162 0.00162 1.56153 D79 0.00888 0.00000 0.00000 0.00076 0.00076 0.00964 D80 -3.12476 0.00000 0.00000 0.00093 0.00093 -3.12383 D81 -1.19588 0.00000 0.00000 -0.00065 -0.00065 -1.19654 D82 -0.00825 0.00000 0.00000 -0.00120 -0.00120 -0.00945 D83 3.12560 -0.00001 0.00000 -0.00139 -0.00139 3.12421 D84 -0.00129 -0.00001 0.00000 0.00124 0.00124 -0.00005 D85 -2.16253 0.00000 0.00000 0.00118 0.00118 -2.16135 D86 2.08977 -0.00001 0.00000 0.00117 0.00117 2.09094 D87 -2.09227 0.00000 0.00000 0.00121 0.00121 -2.09105 D88 2.02968 0.00000 0.00000 0.00116 0.00116 2.03084 D89 -0.00121 -0.00001 0.00000 0.00114 0.00114 -0.00007 D90 2.16005 0.00000 0.00000 0.00112 0.00112 2.16117 D91 -0.00119 0.00000 0.00000 0.00106 0.00106 -0.00013 D92 -2.03208 0.00000 0.00000 0.00105 0.00105 -2.03103 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003516 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-3.533218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451669 -1.168302 1.458053 2 1 0 0.333218 -2.263629 1.419827 3 6 0 0.576597 1.523724 1.132108 4 1 0 0.557780 2.584256 0.831895 5 6 0 -0.520805 -0.384370 2.074759 6 1 0 -1.403523 -0.847225 2.541651 7 6 0 -0.456559 1.001246 1.906912 8 1 0 -1.287971 1.640435 2.240953 9 6 0 -0.124043 -0.730375 -0.579527 10 1 0 0.619430 -1.456437 -0.917996 11 6 0 -0.058427 0.666355 -0.749075 12 1 0 0.745557 1.218959 -1.241682 13 6 0 -1.566970 -1.095011 -0.525729 14 8 0 -2.185367 -2.140862 -0.409274 15 6 0 -1.460653 1.165279 -0.799682 16 8 0 -1.978312 2.261378 -0.942417 17 8 0 -2.341327 0.075105 -0.654013 18 6 0 1.841350 -0.649821 1.310726 19 1 0 2.408550 -0.934650 2.240936 20 1 0 2.355591 -1.163326 0.455323 21 6 0 1.911419 0.860543 1.127895 22 1 0 2.461004 1.106514 0.180636 23 1 0 2.512429 1.305703 1.969784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102375 0.000000 3 C 2.714563 3.806055 0.000000 4 H 3.805920 4.888566 1.102365 0.000000 5 C 1.393048 2.165619 2.394516 3.394230 0.000000 6 H 2.172329 2.506185 3.395451 4.306395 1.100642 7 C 2.394429 3.394172 1.393096 2.165749 1.397223 8 H 3.395333 4.306300 2.172503 2.506599 2.171636 9 C 2.162166 2.560737 2.915742 3.666575 2.705989 10 H 2.399328 2.489757 3.617474 4.403762 3.377284 11 C 2.915061 3.666377 2.162680 2.560766 3.048255 12 H 3.615793 4.402507 2.399231 2.489783 3.895269 13 C 2.831195 2.959995 3.768431 4.460349 2.891714 14 O 3.374425 3.115117 4.840816 5.602865 3.467918 15 C 3.768282 4.461121 2.830315 2.957975 3.398109 16 O 4.840431 5.603486 3.372736 3.111944 4.269387 17 O 3.715873 4.113840 3.715239 4.112005 3.312343 18 C 1.490551 2.211502 2.521072 3.512276 2.496796 19 H 2.120585 2.597577 3.260238 4.218227 2.985221 20 H 2.151839 2.496182 3.292885 4.173523 3.391607 21 C 2.521129 3.512320 1.490496 2.211592 2.891726 22 H 3.293025 4.173839 2.151826 2.496021 3.834270 23 H 3.260261 4.218002 2.120538 2.598103 3.473885 6 7 8 9 10 6 H 0.000000 7 C 2.171745 0.000000 8 H 2.508431 1.100632 0.000000 9 C 3.375275 3.048189 3.864010 0.000000 10 H 4.053719 3.895903 4.817443 1.092922 0.000000 11 C 3.863817 2.706460 3.376518 1.408512 2.234786 12 H 4.816770 3.377296 4.054828 2.234850 2.697855 13 C 3.081709 3.397800 3.900645 1.489259 2.250522 14 O 3.315530 4.269232 4.703960 2.503501 2.931573 15 C 3.901019 2.891499 3.082378 2.329913 3.348751 16 O 4.704522 3.467325 3.316020 3.538444 4.535527 17 O 3.455783 3.311861 3.455524 2.360232 3.343859 18 C 3.476111 2.891686 3.987887 2.728061 2.666631 19 H 3.824915 3.473919 4.505033 3.796152 3.667705 20 H 4.310873 3.834145 4.932047 2.721571 2.232974 21 C 3.987985 2.496796 3.476094 3.096679 3.350120 22 H 4.932146 3.391650 4.311008 3.261055 3.341722 23 H 4.505198 2.985220 3.824738 4.194709 4.421779 11 12 13 14 15 11 C 0.000000 12 H 1.092897 0.000000 13 C 2.329806 3.348855 0.000000 14 O 3.538334 4.535595 1.220566 0.000000 15 C 1.489202 2.250691 2.279312 3.407080 0.000000 16 O 2.503485 2.931836 3.407078 4.439238 1.220565 17 O 2.360137 3.344041 1.408991 2.234890 1.409002 18 C 3.095844 3.347818 3.897102 4.625587 4.318754 19 H 4.193966 4.419525 4.846123 5.438992 5.350307 20 H 3.259722 3.338759 4.043960 4.724765 4.643399 21 C 2.727823 2.665069 4.319474 5.306127 3.896061 22 H 2.721330 2.231231 4.644377 5.699317 4.042756 23 H 3.796085 3.666452 5.350935 6.293490 4.845105 16 17 18 19 20 16 O 0.000000 17 O 2.234893 0.000000 18 C 5.304861 4.677660 0.000000 19 H 6.292288 5.653465 1.126115 0.000000 20 H 5.697805 4.982507 1.122428 1.800975 0.000000 21 C 4.623693 4.677388 1.523003 2.169958 2.178460 22 H 4.722551 4.982252 2.178483 2.900679 2.288829 23 H 5.437002 5.653108 2.169972 2.259091 2.900740 21 22 23 21 C 0.000000 22 H 1.122428 0.000000 23 H 1.126125 1.800936 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 -1.303252 -1.357631 -0.296555 2 1 0 -1.153400 -2.444677 -0.191175 3 6 0 -1.303487 1.356932 -0.297433 4 1 0 -1.152956 2.443888 -0.192186 5 6 0 -0.845520 -0.699340 -1.435728 6 1 0 -0.347522 -1.255255 -2.244660 7 6 0 -0.845551 0.697883 -1.436145 8 1 0 -0.348104 1.253175 -2.245829 9 6 0 0.277511 -0.704611 1.026212 10 1 0 -0.141462 -1.349574 1.802720 11 6 0 0.276956 0.703901 1.026551 12 1 0 -0.143482 1.348281 1.802715 13 6 0 1.467422 -1.139235 0.243201 14 8 0 1.950659 -2.218902 -0.057769 15 6 0 1.466184 1.140077 0.243472 16 8 0 1.948029 2.220336 -0.057598 17 8 0 2.154522 0.000843 -0.218721 18 6 0 -2.401758 -0.761641 0.515740 19 1 0 -3.376207 -1.129917 0.088007 20 1 0 -2.352739 -1.144160 1.569837 21 6 0 -2.401894 0.761362 0.515202 22 1 0 -2.353079 1.144668 1.569022 23 1 0 -3.376386 1.129174 0.087141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577946 0.8582177 0.6510063 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 468.6306802459 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\4-4 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000026 0.000287 Ang= 0.04 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) = -0.515046711071E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000011639 -0.000020366 0.000033990 2 1 0.000004291 0.000002867 -0.000012824 3 6 -0.000088308 -0.000038822 0.000033879 4 1 0.000011304 0.000001180 0.000023431 5 6 -0.000008713 -0.000028480 -0.000038522 6 1 0.000018341 -0.000002691 0.000024416 7 6 0.000060171 0.000061701 -0.000008648 8 1 0.000011315 0.000023856 -0.000017628 9 6 -0.000012370 0.000066180 -0.000052124 10 1 0.000012530 -0.000007121 0.000014559 11 6 -0.000015585 -0.000035991 0.000032388 12 1 -0.000008689 0.000003719 -0.000030501 13 6 -0.000003341 0.000034017 0.000003533 14 8 -0.000002970 0.000011553 0.000006122 15 6 0.000010796 -0.000056549 -0.000004273 16 8 -0.000007608 0.000000391 -0.000002616 17 8 0.000019794 -0.000011212 -0.000014725 18 6 -0.000021506 0.000017090 -0.000006885 19 1 0.000001295 -0.000001692 -0.000003132 20 1 -0.000002010 0.000003604 -0.000000328 21 6 0.000005843 -0.000016317 0.000021088 22 1 0.000003048 -0.000005335 0.000001148 23 1 0.000000734 -0.000001581 -0.000002348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088308 RMS 0.000025034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094774 RMS 0.000012286 Search for a saddle point. Step number 46 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 25 29 30 31 32 33 34 36 37 38 39 41 42 43 44 45 46 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 0 0 0 0 0 Eigenvalues --- -0.19150 0.00112 0.00306 0.00469 0.00710 Eigenvalues --- 0.00914 0.01029 0.01660 0.01769 0.02114 Eigenvalues --- 0.02308 0.02569 0.02820 0.03038 0.03132 Eigenvalues --- 0.03648 0.03775 0.03840 0.03905 0.04129 Eigenvalues --- 0.04151 0.04418 0.05019 0.05745 0.05854 Eigenvalues --- 0.06598 0.06946 0.07171 0.07373 0.07713 Eigenvalues --- 0.08000 0.08148 0.09330 0.09945 0.10530 Eigenvalues --- 0.11386 0.11896 0.14897 0.16148 0.19108 Eigenvalues --- 0.23782 0.28186 0.29060 0.30282 0.31647 Eigenvalues --- 0.32245 0.32274 0.32335 0.32646 0.33153 Eigenvalues --- 0.33393 0.35067 0.36560 0.36728 0.37271 Eigenvalues --- 0.38331 0.40267 0.44439 0.46049 0.55492 Eigenvalues --- 0.70460 1.18325 1.19174 Eigenvectors required to have negative eigenvalues: R3 R12 A16 R14 D28 1 -0.54494 -0.28288 -0.26016 0.22825 -0.17872 D42 D30 R6 D60 D39 1 0.15408 -0.14455 0.13993 -0.13503 0.13473 RFO step: Lambda0=2.347130126D-08 Lambda=-1.91069262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041245 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R2 2.63248 0.00000 0.00000 0.00004 0.00004 2.63252 R3 4.08590 0.00002 0.00000 -0.00013 -0.00013 4.08577 R4 2.81673 -0.00002 0.00000 -0.00004 -0.00004 2.81669 R5 2.08317 -0.00001 0.00000 0.00001 0.00001 2.08318 R6 2.63257 -0.00009 0.00000 -0.00016 -0.00016 2.63241 R7 2.81663 0.00001 0.00000 0.00005 0.00005 2.81668 R8 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R9 2.64037 0.00003 0.00000 0.00008 0.00008 2.64045 R10 5.82359 0.00000 0.00000 0.00162 0.00162 5.82520 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 5.46414 0.00003 0.00000 0.00088 0.00088 5.46502 R13 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R14 2.66170 -0.00005 0.00000 -0.00007 -0.00007 2.66163 R15 2.81429 0.00000 0.00000 0.00000 0.00000 2.81429 R16 2.06528 0.00001 0.00000 0.00006 0.00006 2.06533 R17 2.81418 -0.00003 0.00000 0.00000 0.00000 2.81418 R18 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R19 2.66261 -0.00004 0.00000 -0.00007 -0.00007 2.66253 R20 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R21 2.66263 -0.00003 0.00000 -0.00005 -0.00005 2.66258 R22 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R24 2.87806 -0.00003 0.00000 -0.00008 -0.00008 2.87798 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R26 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 2.09380 0.00001 0.00000 0.00014 0.00014 2.09394 A2 1.71121 -0.00001 0.00000 -0.00014 -0.00014 1.71107 A3 2.02904 0.00000 0.00000 -0.00003 -0.00003 2.02901 A4 1.68840 0.00000 0.00000 0.00024 0.00024 1.68865 A5 2.09308 -0.00001 0.00000 -0.00011 -0.00011 2.09297 A6 1.65555 0.00001 0.00000 -0.00011 -0.00011 1.65544 A7 2.09396 -0.00001 0.00000 0.00000 0.00000 2.09396 A8 2.02926 -0.00001 0.00000 -0.00015 -0.00015 2.02911 A9 2.09309 0.00001 0.00000 0.00004 0.00004 2.09312 A10 2.10716 0.00000 0.00000 -0.00003 -0.00003 2.10712 A11 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A12 2.10003 0.00000 0.00000 0.00007 0.00007 2.10010 A13 1.21762 0.00000 0.00000 -0.00033 -0.00033 1.21729 A14 2.06331 0.00000 0.00000 -0.00008 -0.00008 2.06324 A15 2.10739 -0.00001 0.00000 -0.00022 -0.00022 2.10717 A16 1.28247 0.00002 0.00000 0.00011 0.00011 1.28258 A17 2.09987 0.00001 0.00000 0.00026 0.00026 2.10013 A18 1.72413 -0.00002 0.00000 -0.00038 -0.00038 1.72376 A19 1.55963 0.00000 0.00000 0.00002 0.00002 1.55965 A20 1.54696 -0.00001 0.00000 -0.00002 -0.00002 1.54693 A21 1.87746 0.00002 0.00000 0.00010 0.00010 1.87756 A22 1.74604 -0.00001 0.00000 -0.00014 -0.00014 1.74590 A23 2.20161 0.00000 0.00000 0.00007 0.00007 2.20169 A24 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10313 A25 1.86741 0.00000 0.00000 0.00004 0.00004 1.86745 A26 2.20177 0.00000 0.00000 0.00008 0.00008 2.20185 A27 1.86759 0.00000 0.00000 -0.00007 -0.00007 1.86752 A28 2.10361 -0.00001 0.00000 -0.00023 -0.00023 2.10339 A29 1.53567 0.00001 0.00000 -0.00018 -0.00018 1.53549 A30 1.57160 -0.00001 0.00000 0.00019 0.00019 1.57179 A31 1.62382 0.00001 0.00000 -0.00006 -0.00006 1.62376 A32 2.35199 0.00001 0.00000 0.00001 0.00001 2.35200 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.02844 -0.00001 0.00000 -0.00001 -0.00001 2.02843 A35 1.18339 0.00001 0.00000 -0.00022 -0.00022 1.18317 A36 1.88356 0.00000 0.00000 -0.00012 -0.00012 1.88343 A37 1.64725 0.00001 0.00000 0.00050 0.00050 1.64775 A38 2.35207 0.00000 0.00000 -0.00002 -0.00002 2.35205 A39 1.90265 0.00001 0.00000 0.00006 0.00006 1.90272 A40 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A41 1.88436 -0.00001 0.00000 -0.00003 -0.00003 1.88433 A42 1.87545 0.00000 0.00000 -0.00001 -0.00001 1.87544 A43 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A44 1.98201 0.00000 0.00000 0.00000 0.00000 1.98200 A45 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85774 A46 1.90373 0.00000 0.00000 0.00002 0.00002 1.90376 A47 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A48 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A49 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A50 1.87544 0.00000 0.00000 0.00003 0.00003 1.87547 A51 1.91895 -0.00001 0.00000 -0.00004 -0.00004 1.91891 A52 1.90374 0.00000 0.00000 0.00002 0.00002 1.90377 A53 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85769 D1 0.01738 0.00001 0.00000 0.00047 0.00047 0.01786 D2 -2.95390 0.00001 0.00000 0.00012 0.00012 -2.95378 D3 1.82108 0.00001 0.00000 0.00049 0.00049 1.82157 D4 -1.15021 0.00000 0.00000 0.00014 0.00014 -1.15007 D5 -2.72418 0.00001 0.00000 0.00048 0.00048 -2.72369 D6 0.58773 0.00001 0.00000 0.00013 0.00013 0.58786 D7 -0.92671 0.00000 0.00000 -0.00039 -0.00039 -0.92710 D8 3.12799 0.00000 0.00000 -0.00048 -0.00048 3.12751 D9 1.18096 0.00001 0.00000 -0.00050 -0.00050 1.18046 D10 -3.04982 -0.00001 0.00000 -0.00056 -0.00056 -3.05038 D11 1.00487 -0.00001 0.00000 -0.00065 -0.00065 1.00422 D12 -0.94216 0.00000 0.00000 -0.00067 -0.00067 -0.94282 D13 1.12252 0.00000 0.00000 -0.00046 -0.00046 1.12206 D14 -1.10597 0.00000 0.00000 -0.00056 -0.00056 -1.10653 D15 -3.05300 0.00001 0.00000 -0.00057 -0.00057 -3.05357 D16 -1.21097 0.00000 0.00000 -0.00039 -0.00039 -1.21136 D17 0.80528 0.00000 0.00000 -0.00042 -0.00042 0.80486 D18 2.96522 0.00000 0.00000 -0.00041 -0.00041 2.96481 D19 1.54493 0.00000 0.00000 -0.00037 -0.00037 1.54457 D20 -2.72201 0.00000 0.00000 -0.00039 -0.00039 -2.72240 D21 -0.56207 0.00001 0.00000 -0.00038 -0.00038 -0.56245 D22 -2.98161 0.00000 0.00000 -0.00017 -0.00017 -2.98178 D23 -0.96537 0.00000 0.00000 -0.00019 -0.00019 -0.96556 D24 1.19457 0.00001 0.00000 -0.00019 -0.00019 1.19439 D25 2.95295 0.00001 0.00000 0.00022 0.00022 2.95317 D26 -0.01915 0.00001 0.00000 0.00038 0.00038 -0.01877 D27 1.36051 0.00002 0.00000 0.00058 0.00058 1.36108 D28 -0.58753 0.00000 0.00000 -0.00014 -0.00014 -0.58767 D29 2.72355 0.00000 0.00000 0.00003 0.00003 2.72358 D30 -2.17997 0.00002 0.00000 0.00022 0.00022 -2.17975 D31 -2.96414 0.00000 0.00000 -0.00042 -0.00042 -2.96456 D32 -0.80413 0.00000 0.00000 -0.00048 -0.00048 -0.80461 D33 1.21205 0.00000 0.00000 -0.00046 -0.00046 1.21159 D34 0.56205 0.00001 0.00000 -0.00011 -0.00011 0.56194 D35 2.72206 0.00000 0.00000 -0.00016 -0.00016 2.72190 D36 -1.54494 0.00001 0.00000 -0.00015 -0.00015 -1.54510 D37 -1.22664 0.00000 0.00000 0.00024 0.00024 -1.22640 D38 1.74106 0.00000 0.00000 0.00060 0.00060 1.74165 D39 -0.00015 -0.00001 0.00000 0.00012 0.00012 -0.00003 D40 2.97271 -0.00001 0.00000 -0.00009 -0.00009 2.97262 D41 1.32457 0.00000 0.00000 0.00006 0.00006 1.32462 D42 -2.97216 -0.00001 0.00000 -0.00022 -0.00022 -2.97237 D43 0.00070 -0.00001 0.00000 -0.00043 -0.00043 0.00027 D44 -1.64744 0.00000 0.00000 -0.00028 -0.00028 -1.64772 D45 0.25454 0.00000 0.00000 -0.00030 -0.00030 0.25424 D46 2.60711 0.00000 0.00000 -0.00030 -0.00030 2.60681 D47 -1.64690 -0.00001 0.00000 -0.00030 -0.00030 -1.64720 D48 0.73048 0.00000 0.00000 -0.00048 -0.00048 0.73000 D49 -1.57099 0.00000 0.00000 -0.00048 -0.00048 -1.57147 D50 2.62875 0.00000 0.00000 -0.00060 -0.00060 2.62815 D51 -1.31069 0.00000 0.00000 -0.00050 -0.00050 -1.31119 D52 2.67102 0.00000 0.00000 -0.00049 -0.00049 2.67052 D53 0.58758 0.00000 0.00000 -0.00062 -0.00062 0.58695 D54 2.86764 -0.00002 0.00000 -0.00074 -0.00074 2.86690 D55 0.56617 -0.00001 0.00000 -0.00074 -0.00074 0.56543 D56 -1.51728 -0.00001 0.00000 -0.00086 -0.00086 -1.51814 D57 1.77116 0.00002 0.00000 0.00067 0.00067 1.77183 D58 -1.86265 0.00001 0.00000 0.00015 0.00015 -1.86250 D59 -0.00131 0.00001 0.00000 0.00058 0.00058 -0.00072 D60 2.64807 0.00000 0.00000 0.00006 0.00006 2.64812 D61 -2.64908 0.00001 0.00000 0.00057 0.00057 -2.64851 D62 0.00029 0.00000 0.00000 0.00004 0.00004 0.00034 D63 0.33395 0.00000 0.00000 0.00030 0.00030 0.33425 D64 -1.20312 0.00001 0.00000 0.00022 0.00022 -1.20291 D65 1.94874 0.00001 0.00000 0.00018 0.00018 1.94892 D66 1.98104 -0.00001 0.00000 0.00017 0.00017 1.98121 D67 0.44397 0.00000 0.00000 0.00008 0.00008 0.44405 D68 -2.68735 0.00000 0.00000 0.00004 0.00004 -2.68731 D69 -1.62091 -0.00001 0.00000 0.00024 0.00024 -1.62067 D70 3.12520 0.00000 0.00000 0.00015 0.00015 3.12535 D71 -0.00612 0.00000 0.00000 0.00011 0.00011 -0.00601 D72 1.52304 0.00001 0.00000 0.00028 0.00028 1.52332 D73 -3.12595 0.00001 0.00000 -0.00010 -0.00010 -3.12605 D74 0.00562 0.00000 0.00000 -0.00018 -0.00018 0.00544 D75 -2.07749 0.00000 0.00000 -0.00011 -0.00011 -2.07760 D76 -0.44330 0.00000 0.00000 -0.00049 -0.00049 -0.44379 D77 2.68827 -0.00001 0.00000 -0.00057 -0.00057 2.68770 D78 1.56153 0.00001 0.00000 -0.00043 -0.00043 1.56109 D79 0.00964 0.00000 0.00000 -0.00022 -0.00022 0.00941 D80 -3.12383 0.00000 0.00000 -0.00026 -0.00026 -3.12408 D81 -1.19654 -0.00001 0.00000 0.00031 0.00031 -1.19622 D82 -0.00945 0.00000 0.00000 0.00025 0.00025 -0.00920 D83 3.12421 0.00000 0.00000 0.00018 0.00019 3.12439 D84 -0.00005 0.00000 0.00000 0.00039 0.00039 0.00034 D85 -2.16135 0.00000 0.00000 0.00042 0.00042 -2.16093 D86 2.09094 0.00000 0.00000 0.00043 0.00043 2.09137 D87 -2.09105 0.00000 0.00000 0.00040 0.00040 -2.09066 D88 2.03084 0.00000 0.00000 0.00042 0.00042 2.03126 D89 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00037 D90 2.16117 0.00000 0.00000 0.00043 0.00043 2.16159 D91 -0.00013 0.00000 0.00000 0.00046 0.00046 0.00033 D92 -2.03103 0.00000 0.00000 0.00047 0.00047 -2.03056 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-8.379871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,5) 1.393 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1622 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4906 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1024 -DE/DX = 0.0 ! ! R6 R(3,7) 1.3931 -DE/DX = -0.0001 ! ! R7 R(3,21) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3972 -DE/DX = 0.0 ! ! R10 R(6,13) 3.0817 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,15) 2.8915 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4085 -DE/DX = -0.0001 ! ! R15 R(9,13) 1.4893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4892 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2206 -DE/DX = 0.0 ! ! R19 R(13,17) 1.409 -DE/DX = 0.0 ! ! R20 R(15,16) 1.2206 -DE/DX = 0.0 ! ! R21 R(15,17) 1.409 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R24 R(18,21) 1.523 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R26 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9662 -DE/DX = 0.0 ! ! A2 A(2,1,9) 98.0454 -DE/DX = 0.0 ! ! A3 A(2,1,18) 116.2554 -DE/DX = 0.0 ! ! A4 A(5,1,9) 96.7384 -DE/DX = 0.0 ! ! A5 A(5,1,18) 119.9245 -DE/DX = 0.0 ! ! A6 A(9,1,18) 94.8558 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.975 -DE/DX = 0.0 ! ! A8 A(4,3,21) 116.2681 -DE/DX = 0.0 ! ! A9 A(7,3,21) 119.925 -DE/DX = 0.0 ! ! A10 A(1,5,6) 120.7313 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.2156 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.3229 -DE/DX = 0.0 ! ! A13 A(5,6,13) 69.7646 -DE/DX = 0.0 ! ! A14 A(3,7,5) 118.2192 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.7445 -DE/DX = 0.0 ! ! A16 A(3,7,15) 73.48 -DE/DX = 0.0 ! ! A17 A(5,7,8) 120.3135 -DE/DX = 0.0 ! ! A18 A(5,7,15) 98.7856 -DE/DX = 0.0 ! ! A19 A(8,7,15) 89.36 -DE/DX = 0.0 ! ! A20 A(1,9,10) 88.634 -DE/DX = 0.0 ! ! A21 A(1,9,11) 107.5706 -DE/DX = 0.0 ! ! A22 A(1,9,13) 100.0408 -DE/DX = 0.0 ! ! A23 A(10,9,11) 126.1432 -DE/DX = 0.0 ! ! A24 A(10,9,13) 120.506 -DE/DX = 0.0 ! ! A25 A(11,9,13) 106.9945 -DE/DX = 0.0 ! ! A26 A(9,11,12) 126.152 -DE/DX = 0.0 ! ! A27 A(9,11,15) 107.0047 -DE/DX = 0.0 ! ! A28 A(12,11,15) 120.5282 -DE/DX = 0.0 ! ! A29 A(6,13,9) 87.9875 -DE/DX = 0.0 ! ! A30 A(6,13,14) 90.0459 -DE/DX = 0.0 ! ! A31 A(6,13,17) 93.038 -DE/DX = 0.0 ! ! A32 A(9,13,14) 134.7592 -DE/DX = 0.0 ! ! A33 A(9,13,17) 109.0178 -DE/DX = 0.0 ! ! A34 A(14,13,17) 116.2208 -DE/DX = 0.0 ! ! A35 A(7,15,11) 67.803 -DE/DX = 0.0 ! ! A36 A(7,15,16) 107.9198 -DE/DX = 0.0 ! ! A37 A(7,15,17) 94.3806 -DE/DX = 0.0 ! ! A38 A(11,15,16) 134.7635 -DE/DX = 0.0 ! ! A39 A(11,15,17) 109.0139 -DE/DX = 0.0 ! ! A40 A(16,15,17) 116.2204 -DE/DX = 0.0 ! ! A41 A(13,17,15) 107.966 -DE/DX = 0.0 ! ! A42 A(1,18,19) 107.4556 -DE/DX = 0.0 ! ! A43 A(1,18,20) 110.0802 -DE/DX = 0.0 ! ! A44 A(1,18,21) 113.5606 -DE/DX = 0.0 ! ! A45 A(19,18,20) 106.4421 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.0759 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.9459 -DE/DX = 0.0 ! ! A48 A(3,21,18) 113.5598 -DE/DX = 0.0 ! ! A49 A(3,21,22) 110.083 -DE/DX = 0.0 ! ! A50 A(3,21,23) 107.455 -DE/DX = 0.0 ! ! A51 A(18,21,22) 109.9477 -DE/DX = 0.0 ! ! A52 A(18,21,23) 109.0764 -DE/DX = 0.0 ! ! A53 A(22,21,23) 106.4381 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 0.9959 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -169.2461 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) 104.34 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) -65.9019 -DE/DX = 0.0 ! ! D5 D(18,1,5,6) -156.0839 -DE/DX = 0.0 ! ! D6 D(18,1,5,7) 33.6742 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -53.0964 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 179.2205 -DE/DX = 0.0 ! ! D9 D(2,1,9,13) 67.6639 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -174.742 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 57.5749 -DE/DX = 0.0 ! ! D12 D(5,1,9,13) -53.9816 -DE/DX = 0.0 ! ! D13 D(18,1,9,10) 64.3157 -DE/DX = 0.0 ! ! D14 D(18,1,9,11) -63.3674 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) -174.9239 -DE/DX = 0.0 ! ! D16 D(2,1,18,19) -69.3833 -DE/DX = 0.0 ! ! D17 D(2,1,18,20) 46.139 -DE/DX = 0.0 ! ! D18 D(2,1,18,21) 169.8945 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 88.5182 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -155.9595 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) -32.204 -DE/DX = 0.0 ! ! D22 D(9,1,18,19) -170.8339 -DE/DX = 0.0 ! ! D23 D(9,1,18,20) -55.3117 -DE/DX = 0.0 ! ! D24 D(9,1,18,21) 68.4439 -DE/DX = 0.0 ! ! D25 D(4,3,7,5) 169.1916 -DE/DX = 0.0 ! ! D26 D(4,3,7,8) -1.0974 -DE/DX = 0.0 ! ! D27 D(4,3,7,15) 77.9514 -DE/DX = 0.0 ! ! D28 D(21,3,7,5) -33.663 -DE/DX = 0.0 ! ! D29 D(21,3,7,8) 156.048 -DE/DX = 0.0 ! ! D30 D(21,3,7,15) -124.9032 -DE/DX = 0.0 ! ! D31 D(4,3,21,18) -169.8328 -DE/DX = 0.0 ! ! D32 D(4,3,21,22) -46.0733 -DE/DX = 0.0 ! ! D33 D(4,3,21,23) 69.4453 -DE/DX = 0.0 ! ! D34 D(7,3,21,18) 32.2032 -DE/DX = 0.0 ! ! D35 D(7,3,21,22) 155.9626 -DE/DX = 0.0 ! ! D36 D(7,3,21,23) -88.5187 -DE/DX = 0.0 ! ! D37 D(1,5,6,13) -70.2815 -DE/DX = 0.0 ! ! D38 D(7,5,6,13) 99.7551 -DE/DX = 0.0 ! ! D39 D(1,5,7,3) -0.0088 -DE/DX = 0.0 ! ! D40 D(1,5,7,8) 170.3237 -DE/DX = 0.0 ! ! D41 D(1,5,7,15) 75.8921 -DE/DX = 0.0 ! ! D42 D(6,5,7,3) -170.2921 -DE/DX = 0.0 ! ! D43 D(6,5,7,8) 0.0404 -DE/DX = 0.0 ! ! D44 D(6,5,7,15) -94.3912 -DE/DX = 0.0 ! ! D45 D(5,6,13,9) 14.5842 -DE/DX = 0.0 ! ! D46 D(5,6,13,14) 149.3762 -DE/DX = 0.0 ! ! D47 D(5,6,13,17) -94.3606 -DE/DX = 0.0 ! ! D48 D(3,7,15,11) 41.8535 -DE/DX = 0.0 ! ! D49 D(3,7,15,16) -90.0114 -DE/DX = 0.0 ! ! D50 D(3,7,15,17) 150.6162 -DE/DX = 0.0 ! ! D51 D(5,7,15,11) -75.0971 -DE/DX = 0.0 ! ! D52 D(5,7,15,16) 153.038 -DE/DX = 0.0 ! ! D53 D(5,7,15,17) 33.6656 -DE/DX = 0.0 ! ! D54 D(8,7,15,11) 164.3038 -DE/DX = 0.0 ! ! D55 D(8,7,15,16) 32.4389 -DE/DX = 0.0 ! ! D56 D(8,7,15,17) -86.9335 -DE/DX = 0.0 ! ! D57 D(1,9,11,12) 101.4802 -DE/DX = 0.0 ! ! D58 D(1,9,11,15) -106.722 -DE/DX = 0.0 ! ! D59 D(10,9,11,12) -0.0748 -DE/DX = 0.0 ! ! D60 D(10,9,11,15) 151.723 -DE/DX = 0.0 ! ! D61 D(13,9,11,12) -151.781 -DE/DX = 0.0 ! ! D62 D(13,9,11,15) 0.0168 -DE/DX = 0.0 ! ! D63 D(1,9,13,6) 19.1339 -DE/DX = 0.0 ! ! D64 D(1,9,13,14) -68.934 -DE/DX = 0.0 ! ! D65 D(1,9,13,17) 111.6546 -DE/DX = 0.0 ! ! D66 D(10,9,13,6) 113.5053 -DE/DX = 0.0 ! ! D67 D(10,9,13,14) 25.4375 -DE/DX = 0.0 ! ! D68 D(10,9,13,17) -153.9739 -DE/DX = 0.0 ! ! D69 D(11,9,13,6) -92.8712 -DE/DX = 0.0 ! ! D70 D(11,9,13,14) 179.061 -DE/DX = 0.0 ! ! D71 D(11,9,13,17) -0.3505 -DE/DX = 0.0 ! ! D72 D(9,11,15,7) 87.2638 -DE/DX = 0.0 ! ! D73 D(9,11,15,16) -179.1037 -DE/DX = 0.0 ! ! D74 D(9,11,15,17) 0.3221 -DE/DX = 0.0 ! ! D75 D(12,11,15,7) -119.0317 -DE/DX = 0.0 ! ! D76 D(12,11,15,16) -25.3991 -DE/DX = 0.0 ! ! D77 D(12,11,15,17) 154.0266 -DE/DX = 0.0 ! ! D78 D(6,13,17,15) 89.4689 -DE/DX = 0.0 ! ! D79 D(9,13,17,15) 0.5521 -DE/DX = 0.0 ! ! D80 D(14,13,17,15) -178.982 -DE/DX = 0.0 ! ! D81 D(7,15,17,13) -68.5565 -DE/DX = 0.0 ! ! D82 D(11,15,17,13) -0.5416 -DE/DX = 0.0 ! ! D83 D(16,15,17,13) 179.0039 -DE/DX = 0.0 ! ! D84 D(1,18,21,3) -0.0029 -DE/DX = 0.0 ! ! D85 D(1,18,21,22) -123.836 -DE/DX = 0.0 ! ! D86 D(1,18,21,23) 119.8018 -DE/DX = 0.0 ! ! D87 D(19,18,21,3) -119.8085 -DE/DX = 0.0 ! ! D88 D(19,18,21,22) 116.3584 -DE/DX = 0.0 ! ! D89 D(19,18,21,23) -0.0038 -DE/DX = 0.0 ! ! D90 D(20,18,21,3) 123.8257 -DE/DX = 0.0 ! ! D91 D(20,18,21,22) -0.0073 -DE/DX = 0.0 ! ! D92 D(20,18,21,23) -116.3696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451669 -1.168302 1.458053 2 1 0 0.333218 -2.263629 1.419827 3 6 0 0.576597 1.523724 1.132108 4 1 0 0.557780 2.584256 0.831895 5 6 0 -0.520805 -0.384370 2.074759 6 1 0 -1.403523 -0.847225 2.541651 7 6 0 -0.456559 1.001246 1.906912 8 1 0 -1.287971 1.640435 2.240953 9 6 0 -0.124043 -0.730375 -0.579527 10 1 0 0.619430 -1.456437 -0.917996 11 6 0 -0.058427 0.666355 -0.749075 12 1 0 0.745557 1.218959 -1.241682 13 6 0 -1.566970 -1.095011 -0.525729 14 8 0 -2.185367 -2.140862 -0.409274 15 6 0 -1.460653 1.165279 -0.799682 16 8 0 -1.978312 2.261378 -0.942417 17 8 0 -2.341327 0.075105 -0.654013 18 6 0 1.841350 -0.649821 1.310726 19 1 0 2.408550 -0.934650 2.240936 20 1 0 2.355591 -1.163326 0.455323 21 6 0 1.911419 0.860543 1.127895 22 1 0 2.461004 1.106514 0.180636 23 1 0 2.512429 1.305703 1.969784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102375 0.000000 3 C 2.714563 3.806055 0.000000 4 H 3.805920 4.888566 1.102365 0.000000 5 C 1.393048 2.165619 2.394516 3.394230 0.000000 6 H 2.172329 2.506185 3.395451 4.306395 1.100642 7 C 2.394429 3.394172 1.393096 2.165749 1.397223 8 H 3.395333 4.306300 2.172503 2.506599 2.171636 9 C 2.162166 2.560737 2.915742 3.666575 2.705989 10 H 2.399328 2.489757 3.617474 4.403762 3.377284 11 C 2.915061 3.666377 2.162680 2.560766 3.048255 12 H 3.615793 4.402507 2.399231 2.489783 3.895269 13 C 2.831195 2.959995 3.768431 4.460349 2.891714 14 O 3.374425 3.115117 4.840816 5.602865 3.467918 15 C 3.768282 4.461121 2.830315 2.957975 3.398109 16 O 4.840431 5.603486 3.372736 3.111944 4.269387 17 O 3.715873 4.113840 3.715239 4.112005 3.312343 18 C 1.490551 2.211502 2.521072 3.512276 2.496796 19 H 2.120585 2.597577 3.260238 4.218227 2.985221 20 H 2.151839 2.496182 3.292885 4.173523 3.391607 21 C 2.521129 3.512320 1.490496 2.211592 2.891726 22 H 3.293025 4.173839 2.151826 2.496021 3.834270 23 H 3.260261 4.218002 2.120538 2.598103 3.473885 6 7 8 9 10 6 H 0.000000 7 C 2.171745 0.000000 8 H 2.508431 1.100632 0.000000 9 C 3.375275 3.048189 3.864010 0.000000 10 H 4.053719 3.895903 4.817443 1.092922 0.000000 11 C 3.863817 2.706460 3.376518 1.408512 2.234786 12 H 4.816770 3.377296 4.054828 2.234850 2.697855 13 C 3.081709 3.397800 3.900645 1.489259 2.250522 14 O 3.315530 4.269232 4.703960 2.503501 2.931573 15 C 3.901019 2.891499 3.082378 2.329913 3.348751 16 O 4.704522 3.467325 3.316020 3.538444 4.535527 17 O 3.455783 3.311861 3.455524 2.360232 3.343859 18 C 3.476111 2.891686 3.987887 2.728061 2.666631 19 H 3.824915 3.473919 4.505033 3.796152 3.667705 20 H 4.310873 3.834145 4.932047 2.721571 2.232974 21 C 3.987985 2.496796 3.476094 3.096679 3.350120 22 H 4.932146 3.391650 4.311008 3.261055 3.341722 23 H 4.505198 2.985220 3.824738 4.194709 4.421779 11 12 13 14 15 11 C 0.000000 12 H 1.092897 0.000000 13 C 2.329806 3.348855 0.000000 14 O 3.538334 4.535595 1.220566 0.000000 15 C 1.489202 2.250691 2.279312 3.407080 0.000000 16 O 2.503485 2.931836 3.407078 4.439238 1.220565 17 O 2.360137 3.344041 1.408991 2.234890 1.409002 18 C 3.095844 3.347818 3.897102 4.625587 4.318754 19 H 4.193966 4.419525 4.846123 5.438992 5.350307 20 H 3.259722 3.338759 4.043960 4.724765 4.643399 21 C 2.727823 2.665069 4.319474 5.306127 3.896061 22 H 2.721330 2.231231 4.644377 5.699317 4.042756 23 H 3.796085 3.666452 5.350935 6.293490 4.845105 16 17 18 19 20 16 O 0.000000 17 O 2.234893 0.000000 18 C 5.304861 4.677660 0.000000 19 H 6.292288 5.653465 1.126115 0.000000 20 H 5.697805 4.982507 1.122428 1.800975 0.000000 21 C 4.623693 4.677388 1.523003 2.169958 2.178460 22 H 4.722551 4.982252 2.178483 2.900679 2.288829 23 H 5.437002 5.653108 2.169972 2.259091 2.900740 21 22 23 21 C 0.000000 22 H 1.122428 0.000000 23 H 1.126125 1.800936 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 -1.303252 -1.357631 -0.296555 2 1 0 -1.153400 -2.444677 -0.191175 3 6 0 -1.303487 1.356932 -0.297433 4 1 0 -1.152956 2.443888 -0.192186 5 6 0 -0.845520 -0.699340 -1.435728 6 1 0 -0.347522 -1.255255 -2.244660 7 6 0 -0.845551 0.697883 -1.436145 8 1 0 -0.348104 1.253175 -2.245829 9 6 0 0.277511 -0.704611 1.026212 10 1 0 -0.141462 -1.349574 1.802720 11 6 0 0.276956 0.703901 1.026551 12 1 0 -0.143482 1.348281 1.802715 13 6 0 1.467422 -1.139235 0.243201 14 8 0 1.950659 -2.218902 -0.057769 15 6 0 1.466184 1.140077 0.243472 16 8 0 1.948029 2.220336 -0.057598 17 8 0 2.154522 0.000843 -0.218721 18 6 0 -2.401758 -0.761641 0.515740 19 1 0 -3.376207 -1.129917 0.088007 20 1 0 -2.352739 -1.144160 1.569837 21 6 0 -2.401894 0.761362 0.515202 22 1 0 -2.353079 1.144668 1.569022 23 1 0 -3.376386 1.129174 0.087141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577946 0.8582177 0.6510063 ********************************************************************** 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 -- -1.55275 -1.45883 -1.44115 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47293 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861301 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150350 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 4.150410 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206753 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826739 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207061 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826713 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 3.678896 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.265244 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678836 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265288 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258694 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140035 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900613 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909890 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140028 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900618 Mulliken charges: 1 1 C -0.083430 2 H 0.138699 3 C -0.083418 4 H 0.138764 5 C -0.150350 6 H 0.152717 7 C -0.150410 8 H 0.152728 9 C -0.206753 10 H 0.173261 11 C -0.207061 12 H 0.173287 13 C 0.321104 14 O -0.265244 15 C 0.321164 16 O -0.265288 17 O -0.258694 18 C -0.140035 19 H 0.099387 20 H 0.090110 21 C -0.140028 22 H 0.090109 23 H 0.099382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055269 3 C 0.055346 5 C 0.002367 7 C 0.002318 9 C -0.033493 11 C -0.033774 13 C 0.321104 14 O -0.265244 15 C 0.321164 16 O -0.265288 17 O -0.258694 18 C 0.049461 21 C 0.049463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0031 Z= 1.9279 Tot= 6.1658 N-N= 4.686306802459D+02 E-N=-8.394647534680D+02 KE=-4.711714317642D+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||4-4 endo TS||0,1|C,0.4516690753,-1.1683023972,1.4580531305 |H,0.3332183177,-2.2636285724,1.4198265295|C,0.5765967952,1.5237239862 ,1.1321079806|H,0.5577801066,2.5842558822,0.8318953017|C,-0.5208051969 ,-0.3843704896,2.074759404|H,-1.4035231111,-0.8472248068,2.5416513985| C,-0.4565594008,1.001245644,1.9069123207|H,-1.2879706385,1.6404351997, 2.2409530922|C,-0.1240434908,-0.7303748661,-0.579527425|H,0.6194297183 ,-1.4564369805,-0.9179959142|C,-0.0584271699,0.6663550651,-0.749074670 7|H,0.7455573042,1.2189588564,-1.2416821296|C,-1.5669703954,-1.0950106 718,-0.5257286605|O,-2.1853672513,-2.14086218,-0.4092743952|C,-1.46065 30234,1.16527883,-0.7996822897|O,-1.9783117437,2.2613784591,-0.9424173 413|O,-2.3413272433,0.0751051462,-0.6540125134|C,1.841350111,-0.649820 9732,1.3107256373|H,2.4085497064,-0.9346495147,2.2409359764|H,2.355590 776,-1.1633256796,0.4553229486|C,1.9114194101,0.860543269,1.1278946214 |H,2.46100436,1.106514011,0.1806357612|H,2.5124292143,1.3057027029,1.9 697836871||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMSD=5.065 e-009|RMSF=2.503e-005|Dipole=2.3433743,-0.0342328,0.6261058|PG=C01 [X( C10H10O3)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 13:23:49 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\4-4 endo TS.chk" ----------- 4-4 endo TS ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4516690753,-1.1683023972,1.4580531305 H,0,0.3332183177,-2.2636285724,1.4198265295 C,0,0.5765967952,1.5237239862,1.1321079806 H,0,0.5577801066,2.5842558822,0.8318953017 C,0,-0.5208051969,-0.3843704896,2.074759404 H,0,-1.4035231111,-0.8472248068,2.5416513985 C,0,-0.4565594008,1.001245644,1.9069123207 H,0,-1.2879706385,1.6404351997,2.2409530922 C,0,-0.1240434908,-0.7303748661,-0.579527425 H,0,0.6194297183,-1.4564369805,-0.9179959142 C,0,-0.0584271699,0.6663550651,-0.7490746707 H,0,0.7455573042,1.2189588564,-1.2416821296 C,0,-1.5669703954,-1.0950106718,-0.5257286605 O,0,-2.1853672513,-2.14086218,-0.4092743952 C,0,-1.4606530234,1.16527883,-0.7996822897 O,0,-1.9783117437,2.2613784591,-0.9424173413 O,0,-2.3413272433,0.0751051462,-0.6540125134 C,0,1.841350111,-0.6498209732,1.3107256373 H,0,2.4085497064,-0.9346495147,2.2409359764 H,0,2.355590776,-1.1633256796,0.4553229486 C,0,1.9114194101,0.860543269,1.1278946214 H,0,2.46100436,1.106514011,0.1806357612 H,0,2.5124292143,1.3057027029,1.9697836871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1622 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4906 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(3,21) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.3972 calculate D2E/DX2 analytically ! ! R10 R(6,13) 3.0817 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,15) 2.8915 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.4893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.409 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9662 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 98.0454 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 116.2554 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 96.7384 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 119.9245 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 94.8558 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.975 calculate D2E/DX2 analytically ! ! A8 A(4,3,21) 116.2681 calculate D2E/DX2 analytically ! ! A9 A(7,3,21) 119.925 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.7313 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.2156 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.3229 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 69.7646 calculate D2E/DX2 analytically ! ! A14 A(3,7,5) 118.2192 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 120.7445 calculate D2E/DX2 analytically ! ! A16 A(3,7,15) 73.48 calculate D2E/DX2 analytically ! ! A17 A(5,7,8) 120.3135 calculate D2E/DX2 analytically ! ! A18 A(5,7,15) 98.7856 calculate D2E/DX2 analytically ! ! A19 A(8,7,15) 89.36 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 88.634 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 107.5706 calculate D2E/DX2 analytically ! ! A22 A(1,9,13) 100.0408 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 126.1432 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 120.506 calculate D2E/DX2 analytically ! ! A25 A(11,9,13) 106.9945 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 126.152 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 107.0047 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 120.5282 calculate D2E/DX2 analytically ! ! A29 A(6,13,9) 87.9875 calculate D2E/DX2 analytically ! ! A30 A(6,13,14) 90.0459 calculate D2E/DX2 analytically ! ! A31 A(6,13,17) 93.038 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 134.7592 calculate D2E/DX2 analytically ! ! A33 A(9,13,17) 109.0178 calculate D2E/DX2 analytically ! ! A34 A(14,13,17) 116.2208 calculate D2E/DX2 analytically ! ! A35 A(7,15,11) 67.803 calculate D2E/DX2 analytically ! ! A36 A(7,15,16) 107.9198 calculate D2E/DX2 analytically ! ! A37 A(7,15,17) 94.3806 calculate D2E/DX2 analytically ! ! A38 A(11,15,16) 134.7635 calculate D2E/DX2 analytically ! ! A39 A(11,15,17) 109.0139 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 116.2204 calculate D2E/DX2 analytically ! ! A41 A(13,17,15) 107.966 calculate D2E/DX2 analytically ! ! A42 A(1,18,19) 107.4556 calculate D2E/DX2 analytically ! ! A43 A(1,18,20) 110.0802 calculate D2E/DX2 analytically ! ! A44 A(1,18,21) 113.5606 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 106.4421 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.0759 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.9459 calculate D2E/DX2 analytically ! ! A48 A(3,21,18) 113.5598 calculate D2E/DX2 analytically ! ! A49 A(3,21,22) 110.083 calculate D2E/DX2 analytically ! ! A50 A(3,21,23) 107.455 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 109.9477 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 109.0764 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 106.4381 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 0.9959 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -169.2461 calculate D2E/DX2 analytically ! ! D3 D(9,1,5,6) 104.34 calculate D2E/DX2 analytically ! ! D4 D(9,1,5,7) -65.9019 calculate D2E/DX2 analytically ! ! D5 D(18,1,5,6) -156.0839 calculate D2E/DX2 analytically ! ! D6 D(18,1,5,7) 33.6742 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -53.0964 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 179.2205 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,13) 67.6639 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -174.742 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 57.5749 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,13) -53.9816 calculate D2E/DX2 analytically ! ! D13 D(18,1,9,10) 64.3157 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,11) -63.3674 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,13) -174.9239 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,19) -69.3833 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,20) 46.139 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,21) 169.8945 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,19) 88.5182 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,20) -155.9595 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) -32.204 calculate D2E/DX2 analytically ! ! D22 D(9,1,18,19) -170.8339 calculate D2E/DX2 analytically ! ! D23 D(9,1,18,20) -55.3117 calculate D2E/DX2 analytically ! ! D24 D(9,1,18,21) 68.4439 calculate D2E/DX2 analytically ! ! D25 D(4,3,7,5) 169.1916 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) -1.0974 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,15) 77.9514 calculate D2E/DX2 analytically ! ! D28 D(21,3,7,5) -33.663 calculate D2E/DX2 analytically ! ! D29 D(21,3,7,8) 156.048 calculate D2E/DX2 analytically ! ! D30 D(21,3,7,15) -124.9032 calculate D2E/DX2 analytically ! ! D31 D(4,3,21,18) -169.8328 calculate D2E/DX2 analytically ! ! D32 D(4,3,21,22) -46.0733 calculate D2E/DX2 analytically ! ! D33 D(4,3,21,23) 69.4453 calculate D2E/DX2 analytically ! ! D34 D(7,3,21,18) 32.2032 calculate D2E/DX2 analytically ! ! D35 D(7,3,21,22) 155.9626 calculate D2E/DX2 analytically ! ! D36 D(7,3,21,23) -88.5187 calculate D2E/DX2 analytically ! ! D37 D(1,5,6,13) -70.2815 calculate D2E/DX2 analytically ! ! D38 D(7,5,6,13) 99.7551 calculate D2E/DX2 analytically ! ! D39 D(1,5,7,3) -0.0088 calculate D2E/DX2 analytically ! ! D40 D(1,5,7,8) 170.3237 calculate D2E/DX2 analytically ! ! D41 D(1,5,7,15) 75.8921 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,3) -170.2921 calculate D2E/DX2 analytically ! ! D43 D(6,5,7,8) 0.0404 calculate D2E/DX2 analytically ! ! D44 D(6,5,7,15) -94.3912 calculate D2E/DX2 analytically ! ! D45 D(5,6,13,9) 14.5842 calculate D2E/DX2 analytically ! ! D46 D(5,6,13,14) 149.3762 calculate D2E/DX2 analytically ! ! D47 D(5,6,13,17) -94.3606 calculate D2E/DX2 analytically ! ! D48 D(3,7,15,11) 41.8535 calculate D2E/DX2 analytically ! ! D49 D(3,7,15,16) -90.0114 calculate D2E/DX2 analytically ! ! D50 D(3,7,15,17) 150.6162 calculate D2E/DX2 analytically ! ! D51 D(5,7,15,11) -75.0971 calculate D2E/DX2 analytically ! ! D52 D(5,7,15,16) 153.038 calculate D2E/DX2 analytically ! ! D53 D(5,7,15,17) 33.6656 calculate D2E/DX2 analytically ! ! D54 D(8,7,15,11) 164.3038 calculate D2E/DX2 analytically ! ! D55 D(8,7,15,16) 32.4389 calculate D2E/DX2 analytically ! ! D56 D(8,7,15,17) -86.9335 calculate D2E/DX2 analytically ! ! D57 D(1,9,11,12) 101.4802 calculate D2E/DX2 analytically ! ! D58 D(1,9,11,15) -106.722 calculate D2E/DX2 analytically ! ! D59 D(10,9,11,12) -0.0748 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,15) 151.723 calculate D2E/DX2 analytically ! ! D61 D(13,9,11,12) -151.781 calculate D2E/DX2 analytically ! ! D62 D(13,9,11,15) 0.0168 calculate D2E/DX2 analytically ! ! D63 D(1,9,13,6) 19.1339 calculate D2E/DX2 analytically ! ! D64 D(1,9,13,14) -68.934 calculate D2E/DX2 analytically ! ! D65 D(1,9,13,17) 111.6546 calculate D2E/DX2 analytically ! ! D66 D(10,9,13,6) 113.5053 calculate D2E/DX2 analytically ! ! D67 D(10,9,13,14) 25.4375 calculate D2E/DX2 analytically ! ! D68 D(10,9,13,17) -153.9739 calculate D2E/DX2 analytically ! ! D69 D(11,9,13,6) -92.8712 calculate D2E/DX2 analytically ! ! D70 D(11,9,13,14) 179.061 calculate D2E/DX2 analytically ! ! D71 D(11,9,13,17) -0.3505 calculate D2E/DX2 analytically ! ! D72 D(9,11,15,7) 87.2638 calculate D2E/DX2 analytically ! ! D73 D(9,11,15,16) -179.1037 calculate D2E/DX2 analytically ! ! D74 D(9,11,15,17) 0.3221 calculate D2E/DX2 analytically ! ! D75 D(12,11,15,7) -119.0317 calculate D2E/DX2 analytically ! ! D76 D(12,11,15,16) -25.3991 calculate D2E/DX2 analytically ! ! D77 D(12,11,15,17) 154.0266 calculate D2E/DX2 analytically ! ! D78 D(6,13,17,15) 89.4689 calculate D2E/DX2 analytically ! ! D79 D(9,13,17,15) 0.5521 calculate D2E/DX2 analytically ! ! D80 D(14,13,17,15) -178.982 calculate D2E/DX2 analytically ! ! D81 D(7,15,17,13) -68.5565 calculate D2E/DX2 analytically ! ! D82 D(11,15,17,13) -0.5416 calculate D2E/DX2 analytically ! ! D83 D(16,15,17,13) 179.0039 calculate D2E/DX2 analytically ! ! D84 D(1,18,21,3) -0.0029 calculate D2E/DX2 analytically ! ! D85 D(1,18,21,22) -123.836 calculate D2E/DX2 analytically ! ! D86 D(1,18,21,23) 119.8018 calculate D2E/DX2 analytically ! ! D87 D(19,18,21,3) -119.8085 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,22) 116.3584 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,23) -0.0038 calculate D2E/DX2 analytically ! ! D90 D(20,18,21,3) 123.8257 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,22) -0.0073 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,23) -116.3696 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 0.451669 -1.168302 1.458053 2 1 0 0.333218 -2.263629 1.419827 3 6 0 0.576597 1.523724 1.132108 4 1 0 0.557780 2.584256 0.831895 5 6 0 -0.520805 -0.384370 2.074759 6 1 0 -1.403523 -0.847225 2.541651 7 6 0 -0.456559 1.001246 1.906912 8 1 0 -1.287971 1.640435 2.240953 9 6 0 -0.124043 -0.730375 -0.579527 10 1 0 0.619430 -1.456437 -0.917996 11 6 0 -0.058427 0.666355 -0.749075 12 1 0 0.745557 1.218959 -1.241682 13 6 0 -1.566970 -1.095011 -0.525729 14 8 0 -2.185367 -2.140862 -0.409274 15 6 0 -1.460653 1.165279 -0.799682 16 8 0 -1.978312 2.261378 -0.942417 17 8 0 -2.341327 0.075105 -0.654013 18 6 0 1.841350 -0.649821 1.310726 19 1 0 2.408550 -0.934650 2.240936 20 1 0 2.355591 -1.163326 0.455323 21 6 0 1.911419 0.860543 1.127895 22 1 0 2.461004 1.106514 0.180636 23 1 0 2.512429 1.305703 1.969784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102375 0.000000 3 C 2.714563 3.806055 0.000000 4 H 3.805920 4.888566 1.102365 0.000000 5 C 1.393048 2.165619 2.394516 3.394230 0.000000 6 H 2.172329 2.506185 3.395451 4.306395 1.100642 7 C 2.394429 3.394172 1.393096 2.165749 1.397223 8 H 3.395333 4.306300 2.172503 2.506599 2.171636 9 C 2.162166 2.560737 2.915742 3.666575 2.705989 10 H 2.399328 2.489757 3.617474 4.403762 3.377284 11 C 2.915061 3.666377 2.162680 2.560766 3.048255 12 H 3.615793 4.402507 2.399231 2.489783 3.895269 13 C 2.831195 2.959995 3.768431 4.460349 2.891714 14 O 3.374425 3.115117 4.840816 5.602865 3.467918 15 C 3.768282 4.461121 2.830315 2.957975 3.398109 16 O 4.840431 5.603486 3.372736 3.111944 4.269387 17 O 3.715873 4.113840 3.715239 4.112005 3.312343 18 C 1.490551 2.211502 2.521072 3.512276 2.496796 19 H 2.120585 2.597577 3.260238 4.218227 2.985221 20 H 2.151839 2.496182 3.292885 4.173523 3.391607 21 C 2.521129 3.512320 1.490496 2.211592 2.891726 22 H 3.293025 4.173839 2.151826 2.496021 3.834270 23 H 3.260261 4.218002 2.120538 2.598103 3.473885 6 7 8 9 10 6 H 0.000000 7 C 2.171745 0.000000 8 H 2.508431 1.100632 0.000000 9 C 3.375275 3.048189 3.864010 0.000000 10 H 4.053719 3.895903 4.817443 1.092922 0.000000 11 C 3.863817 2.706460 3.376518 1.408512 2.234786 12 H 4.816770 3.377296 4.054828 2.234850 2.697855 13 C 3.081709 3.397800 3.900645 1.489259 2.250522 14 O 3.315530 4.269232 4.703960 2.503501 2.931573 15 C 3.901019 2.891499 3.082378 2.329913 3.348751 16 O 4.704522 3.467325 3.316020 3.538444 4.535527 17 O 3.455783 3.311861 3.455524 2.360232 3.343859 18 C 3.476111 2.891686 3.987887 2.728061 2.666631 19 H 3.824915 3.473919 4.505033 3.796152 3.667705 20 H 4.310873 3.834145 4.932047 2.721571 2.232974 21 C 3.987985 2.496796 3.476094 3.096679 3.350120 22 H 4.932146 3.391650 4.311008 3.261055 3.341722 23 H 4.505198 2.985220 3.824738 4.194709 4.421779 11 12 13 14 15 11 C 0.000000 12 H 1.092897 0.000000 13 C 2.329806 3.348855 0.000000 14 O 3.538334 4.535595 1.220566 0.000000 15 C 1.489202 2.250691 2.279312 3.407080 0.000000 16 O 2.503485 2.931836 3.407078 4.439238 1.220565 17 O 2.360137 3.344041 1.408991 2.234890 1.409002 18 C 3.095844 3.347818 3.897102 4.625587 4.318754 19 H 4.193966 4.419525 4.846123 5.438992 5.350307 20 H 3.259722 3.338759 4.043960 4.724765 4.643399 21 C 2.727823 2.665069 4.319474 5.306127 3.896061 22 H 2.721330 2.231231 4.644377 5.699317 4.042756 23 H 3.796085 3.666452 5.350935 6.293490 4.845105 16 17 18 19 20 16 O 0.000000 17 O 2.234893 0.000000 18 C 5.304861 4.677660 0.000000 19 H 6.292288 5.653465 1.126115 0.000000 20 H 5.697805 4.982507 1.122428 1.800975 0.000000 21 C 4.623693 4.677388 1.523003 2.169958 2.178460 22 H 4.722551 4.982252 2.178483 2.900679 2.288829 23 H 5.437002 5.653108 2.169972 2.259091 2.900740 21 22 23 21 C 0.000000 22 H 1.122428 0.000000 23 H 1.126125 1.800936 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 -1.303252 -1.357631 -0.296555 2 1 0 -1.153400 -2.444677 -0.191175 3 6 0 -1.303487 1.356932 -0.297433 4 1 0 -1.152956 2.443888 -0.192186 5 6 0 -0.845520 -0.699340 -1.435728 6 1 0 -0.347522 -1.255255 -2.244660 7 6 0 -0.845551 0.697883 -1.436145 8 1 0 -0.348104 1.253175 -2.245829 9 6 0 0.277511 -0.704611 1.026212 10 1 0 -0.141462 -1.349574 1.802720 11 6 0 0.276956 0.703901 1.026551 12 1 0 -0.143482 1.348281 1.802715 13 6 0 1.467422 -1.139235 0.243201 14 8 0 1.950659 -2.218902 -0.057769 15 6 0 1.466184 1.140077 0.243472 16 8 0 1.948029 2.220336 -0.057598 17 8 0 2.154522 0.000843 -0.218721 18 6 0 -2.401758 -0.761641 0.515740 19 1 0 -3.376207 -1.129917 0.088007 20 1 0 -2.352739 -1.144160 1.569837 21 6 0 -2.401894 0.761362 0.515202 22 1 0 -2.353079 1.144668 1.569022 23 1 0 -3.376386 1.129174 0.087141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577946 0.8582177 0.6510063 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 468.6306802459 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\4-4 endo 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) = -0.515046711035E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.55D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55275 -1.45883 -1.44115 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47293 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861301 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150350 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 4.150410 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206753 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826739 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207061 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826713 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 3.678896 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.265244 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678836 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265288 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258694 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140035 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900613 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909890 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140028 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900618 Mulliken charges: 1 1 C -0.083430 2 H 0.138699 3 C -0.083418 4 H 0.138764 5 C -0.150350 6 H 0.152717 7 C -0.150410 8 H 0.152728 9 C -0.206753 10 H 0.173261 11 C -0.207061 12 H 0.173287 13 C 0.321104 14 O -0.265244 15 C 0.321164 16 O -0.265288 17 O -0.258694 18 C -0.140035 19 H 0.099387 20 H 0.090110 21 C -0.140028 22 H 0.090109 23 H 0.099382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055269 3 C 0.055346 5 C 0.002367 7 C 0.002318 9 C -0.033493 11 C -0.033774 13 C 0.321104 14 O -0.265244 15 C 0.321164 16 O -0.265288 17 O -0.258694 18 C 0.049461 21 C 0.049463 APT charges: 1 1 C -0.066690 2 H 0.098193 3 C -0.066299 4 H 0.098193 5 C -0.188991 6 H 0.147431 7 C -0.189143 8 H 0.147448 9 C -0.150211 10 H 0.116769 11 C -0.151166 12 H 0.116863 13 C 1.114865 14 O -0.711015 15 C 1.115118 16 O -0.711041 17 O -0.809703 18 C -0.041913 19 H 0.050507 20 H 0.036089 21 C -0.041913 22 H 0.036097 23 H 0.050512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031503 3 C 0.031894 5 C -0.041560 7 C -0.041695 9 C -0.033443 11 C -0.034304 13 C 1.114865 14 O -0.711015 15 C 1.115118 16 O -0.711041 17 O -0.809703 18 C 0.044683 21 C 0.044696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0031 Z= 1.9279 Tot= 6.1658 N-N= 4.686306802459D+02 E-N=-8.394647534719D+02 KE=-4.711714317641D+01 Exact polarizability: 98.586 -0.016 121.595 0.839 0.001 82.625 Approx polarizability: 66.324 -0.020 116.032 0.802 0.003 72.225 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 --- -806.1862 -1.4715 -0.3795 -0.0104 0.3011 1.3375 Low frequencies --- 3.4175 62.4964 111.7720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5147481 23.5606910 8.9842556 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 -- -806.1862 62.4964 111.7720 Red. masses -- 6.7027 4.3329 6.8035 Frc consts -- 2.5667 0.0100 0.0501 IR Inten -- 71.5705 1.5341 3.4386 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 14 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 19 1 0.05 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 20 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 21 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 22 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 23 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6077 166.4468 188.0758 Red. masses -- 7.1842 15.5180 2.2243 Frc consts -- 0.0546 0.2533 0.0464 IR Inten -- 0.2330 0.9915 0.4178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 0.02 0.00 0.01 0.09 0.05 0.02 2 1 -0.24 0.05 -0.13 0.01 0.00 0.01 0.11 0.05 -0.03 3 6 0.11 0.07 0.06 0.02 0.00 0.01 -0.09 0.05 -0.03 4 1 0.24 0.05 0.13 0.01 0.00 0.01 -0.11 0.05 0.03 5 6 -0.07 0.08 -0.04 0.05 0.00 0.01 0.02 0.08 0.00 6 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 0.09 -0.02 7 6 0.07 0.08 0.04 0.05 0.00 0.01 -0.02 0.08 0.00 8 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 0.09 0.02 9 6 0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 0.04 0.00 0.04 0.06 -0.02 0.04 11 6 -0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 12 1 -0.02 -0.26 0.12 0.04 0.00 0.04 -0.06 -0.02 -0.04 13 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 0.01 -0.03 0.00 14 8 0.32 -0.02 0.15 0.21 0.01 0.36 -0.01 -0.04 -0.01 15 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 -0.01 -0.03 0.00 16 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 0.01 -0.04 0.01 17 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 -0.03 0.00 18 6 -0.02 0.14 0.02 0.01 0.00 -0.02 0.13 -0.01 0.12 19 1 -0.07 0.16 0.12 0.01 0.00 -0.04 0.11 -0.24 0.37 20 1 0.06 0.16 0.02 -0.01 0.00 -0.02 0.38 0.17 0.18 21 6 0.02 0.14 -0.02 0.01 0.00 -0.02 -0.13 -0.01 -0.12 22 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 -0.38 0.17 -0.18 23 1 0.07 0.16 -0.12 0.01 0.00 -0.04 -0.11 -0.24 -0.37 7 8 9 A A A Frequencies -- 221.7722 241.4711 340.3832 Red. masses -- 4.0721 3.2230 3.0427 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6960 0.6159 0.4201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.09 0.16 0.08 0.15 0.08 0.03 0.07 2 1 -0.14 0.00 0.11 0.16 0.08 0.20 0.21 0.06 0.15 3 6 -0.10 0.00 0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 4 1 -0.14 0.00 0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 5 6 0.09 0.00 0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 6 1 0.24 0.00 0.26 0.24 0.00 0.17 -0.31 0.00 -0.15 7 6 0.09 0.00 0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 8 1 0.24 0.00 0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 9 6 0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 10 1 0.04 0.01 -0.05 0.08 -0.06 0.05 0.07 0.00 0.13 11 6 0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 0.14 12 1 0.04 -0.01 -0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 13 6 0.05 0.00 -0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 14 8 0.10 0.02 -0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 15 6 0.05 0.00 -0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 16 8 0.10 -0.02 -0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 17 8 0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 18 6 -0.22 0.00 -0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 19 1 -0.15 -0.01 -0.21 0.09 0.13 -0.35 0.03 0.00 -0.33 20 1 -0.36 0.00 -0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 21 6 -0.22 0.00 -0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 22 1 -0.36 0.00 -0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 23 1 -0.15 0.01 -0.22 -0.09 0.13 0.35 0.03 0.00 -0.34 10 11 12 A A A Frequencies -- 392.2616 447.6053 492.3685 Red. masses -- 10.8452 7.7070 2.1131 Frc consts -- 0.9832 0.9098 0.3018 IR Inten -- 18.4956 0.2221 0.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 2 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 3 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 4 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 5 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 6 1 0.07 0.00 0.00 0.10 0.06 0.02 0.53 0.06 0.26 7 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 8 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 9 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 10 1 -0.20 0.01 0.11 0.09 0.19 0.37 -0.03 -0.05 -0.07 11 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 12 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 13 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 14 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 15 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 16 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 17 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 18 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 19 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 20 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 21 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 22 1 0.17 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 23 1 -0.01 0.00 0.18 0.02 0.08 0.01 0.09 0.01 -0.19 13 14 15 A A A Frequencies -- 549.6320 583.1777 600.5813 Red. masses -- 6.4144 5.5389 5.4334 Frc consts -- 1.1417 1.1099 1.1547 IR Inten -- 11.8690 0.8274 0.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 3 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 4 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 5 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 0.00 7 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 8 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 10 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 11 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 12 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 13 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 14 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 16 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 19 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 22 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 23 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 -0.16 0.13 0.28 16 17 18 A A A Frequencies -- 677.8498 698.3294 732.3461 Red. masses -- 7.2723 12.1303 5.8999 Frc consts -- 1.9687 3.4853 1.8644 IR Inten -- 6.6185 1.4087 5.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 2 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 3 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 4 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 5 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 6 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 7 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 8 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 9 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 10 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 11 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 12 1 -0.31 -0.09 -0.15 0.01 0.25 -0.14 0.41 -0.19 0.20 13 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 14 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 15 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 16 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 17 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 18 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 20 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 21 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 23 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 773.3300 800.3192 801.8153 Red. masses -- 6.3596 1.2580 1.1392 Frc consts -- 2.2408 0.4747 0.4315 IR Inten -- 2.2962 0.8174 62.6971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 0.39 0.08 0.27 3 6 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 0.39 -0.08 0.27 5 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.06 -0.01 -0.01 6 1 0.04 -0.03 0.01 -0.12 0.02 -0.06 0.40 0.06 0.22 7 6 0.00 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.01 -0.01 8 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.06 0.41 -0.06 0.22 9 6 0.01 0.27 -0.24 0.01 -0.02 0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 0.23 0.03 0.19 -0.08 0.01 -0.06 11 6 -0.01 0.27 0.24 0.01 0.02 0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 0.23 -0.03 0.19 -0.08 -0.01 -0.06 13 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 -0.03 -0.07 0.11 20 1 0.03 0.00 0.01 0.35 0.26 0.02 0.12 0.07 0.01 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 0.12 -0.07 0.01 23 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 -0.03 0.07 0.11 22 23 24 A A A Frequencies -- 879.6891 895.7936 973.9770 Red. masses -- 1.5252 1.1396 1.5943 Frc consts -- 0.6954 0.5388 0.8911 IR Inten -- 1.6649 15.7511 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 2 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 3 6 0.02 0.08 0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 4 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 5 6 -0.01 -0.05 -0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 6 1 0.17 -0.01 0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 7 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 8 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 0.21 -0.05 0.21 9 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 10 1 0.01 -0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 11 6 0.01 -0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 12 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 -0.30 0.15 -0.31 13 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 16 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 18 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 19 1 -0.15 -0.02 0.20 0.01 0.11 -0.09 -0.12 -0.03 0.14 20 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 21 6 0.07 -0.02 0.01 0.02 0.00 0.01 0.07 -0.03 0.01 22 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 23 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 25 26 27 A A A Frequencies -- 980.7426 982.8838 995.1276 Red. masses -- 1.3122 1.4263 1.9013 Frc consts -- 0.7436 0.8118 1.1093 IR Inten -- 1.7828 6.1746 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 3 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 4 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 5 6 0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 6 1 -0.18 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 8 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.21 -0.11 -0.21 -0.33 -0.15 -0.31 11 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.26 0.22 -0.11 0.22 0.33 -0.15 0.31 13 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 19 1 -0.07 0.16 -0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 20 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 21 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 22 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 23 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.6982 1060.3919 1071.3023 Red. masses -- 2.1784 1.6523 1.9850 Frc consts -- 1.4385 1.0946 1.3422 IR Inten -- 1.7694 2.3358 7.1734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 2 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 0.04 0.03 0.04 3 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 4 1 -0.25 -0.09 0.45 0.22 -0.01 0.07 -0.04 0.03 -0.04 5 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 6 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 -0.03 -0.02 -0.02 7 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 -0.02 0.00 0.00 8 1 -0.08 0.16 0.08 0.03 -0.20 -0.18 0.03 -0.02 0.02 9 6 0.03 0.02 -0.05 0.04 0.02 0.01 0.06 0.03 -0.09 10 1 0.05 0.19 0.11 -0.06 -0.19 -0.22 0.56 -0.30 -0.08 11 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 -0.06 0.03 0.09 12 1 0.05 -0.20 0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 13 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 14 8 -0.01 0.03 0.01 0.00 0.02 0.00 -0.01 0.06 0.00 15 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 16 8 -0.01 -0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.00 17 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.17 0.00 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 0.02 0.00 0.04 19 1 0.07 0.17 -0.08 -0.11 -0.08 0.20 0.09 -0.01 -0.15 20 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 -0.11 -0.04 0.02 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 -0.03 0.00 -0.04 22 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 0.11 -0.04 -0.02 23 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0260 1099.4996 1099.6774 Red. masses -- 1.5961 2.3384 1.7799 Frc consts -- 1.1256 1.6656 1.2682 IR Inten -- 5.1891 7.7934 13.9802 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 1 -0.03 -0.03 -0.16 0.03 0.00 -0.06 -0.05 -0.11 -0.16 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 4 1 -0.03 0.03 -0.16 0.04 0.00 -0.05 0.05 -0.11 0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 6 1 0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 8 1 0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 9 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 10 1 -0.27 0.55 0.16 0.42 -0.42 -0.29 -0.02 -0.12 -0.14 11 6 0.11 -0.02 -0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 12 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 0.01 -0.13 0.14 13 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 14 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 0.02 0.00 15 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 16 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 17 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 18 6 -0.03 -0.03 0.02 -0.01 -0.02 0.01 -0.10 0.01 0.02 19 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 20 1 -0.06 0.05 0.05 0.01 -0.03 0.00 -0.08 0.25 0.10 21 6 -0.03 0.03 0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 22 1 -0.06 -0.05 0.05 0.01 0.04 -0.01 0.08 0.25 -0.10 23 1 0.05 0.19 -0.01 0.01 0.03 -0.04 0.23 0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4546 1170.7345 1182.0191 Red. masses -- 1.2128 1.1503 1.2231 Frc consts -- 0.9706 0.9289 1.0068 IR Inten -- 1.6783 1.5705 0.7502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 2 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 4 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 7 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 8 1 -0.03 -0.01 0.05 0.01 -0.06 -0.02 0.13 -0.38 -0.25 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 19 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 20 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 22 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 23 1 -0.22 -0.36 0.16 0.16 0.50 -0.07 -0.12 -0.14 0.11 37 38 39 A A A Frequencies -- 1201.5552 1204.0794 1208.7668 Red. masses -- 1.4125 1.1578 3.0088 Frc consts -- 1.2015 0.9890 2.5902 IR Inten -- 1.1231 35.4142 231.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 2 1 0.14 0.09 -0.15 0.33 0.01 -0.46 -0.19 0.00 0.32 3 6 -0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 4 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 0.19 0.00 -0.32 5 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 0.01 0.00 6 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 0.02 0.15 -0.08 7 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 8 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 -0.02 0.15 0.08 9 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 10 1 0.07 0.01 0.04 -0.04 0.08 0.06 -0.32 0.33 0.15 11 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 12 1 0.07 -0.01 0.04 0.04 0.08 -0.06 0.32 0.33 -0.15 13 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 14 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 18 6 0.02 0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 1 0.13 -0.11 -0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 20 1 0.02 0.08 0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 21 6 0.02 -0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 22 1 0.02 -0.08 0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 23 1 0.13 0.11 -0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4003 1306.5349 1335.6830 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3890 IR Inten -- 2.6951 10.9251 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 4 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 5 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 6 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 8 1 0.02 -0.04 -0.04 0.01 -0.08 -0.04 -0.07 0.39 0.22 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 19 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 22 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 23 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 43 44 45 A A A Frequencies -- 1391.3784 1391.4194 1403.8318 Red. masses -- 8.0384 1.1135 1.4375 Frc consts -- 9.1688 1.2701 1.6691 IR Inten -- 207.5481 2.7144 10.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.04 0.00 2 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.10 0.04 0.10 3 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.04 0.00 4 1 -0.03 -0.01 0.02 0.02 0.01 -0.01 -0.10 -0.04 0.10 5 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 6 1 0.00 0.01 0.01 0.01 0.04 -0.03 -0.01 0.04 0.00 7 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 8 1 0.00 -0.01 0.01 -0.01 0.04 0.03 -0.01 -0.04 0.00 9 6 -0.12 0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.23 0.24 0.18 -0.03 0.02 0.00 0.04 -0.02 0.00 11 6 -0.12 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.23 -0.24 0.18 0.03 0.02 0.00 0.04 0.02 0.00 13 6 0.34 0.22 -0.24 0.00 0.00 0.00 -0.02 -0.01 0.01 14 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.34 -0.22 -0.24 0.00 0.00 0.00 -0.02 0.01 0.01 16 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.28 0.00 0.19 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 0.02 0.00 -0.01 -0.03 -0.05 0.02 0.08 -0.08 -0.06 19 1 -0.03 -0.09 0.16 0.07 0.25 -0.41 -0.11 -0.17 0.41 20 1 -0.18 -0.07 -0.02 0.44 0.24 0.08 -0.48 -0.11 -0.03 21 6 0.02 0.01 -0.01 0.03 -0.05 -0.02 0.08 0.08 -0.06 22 1 -0.13 0.05 -0.01 -0.44 0.24 -0.08 -0.48 0.12 -0.03 23 1 -0.02 0.07 0.12 -0.07 0.25 0.41 -0.11 0.17 0.42 46 47 48 A A A Frequencies -- 1408.1802 1441.4065 1479.9943 Red. masses -- 2.0916 2.3167 5.6603 Frc consts -- 2.4437 2.8360 7.3048 IR Inten -- 1.5462 3.1197 98.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 2 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 3 6 0.02 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 4 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 5 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 7 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 8 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 20 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 21 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 23 1 0.05 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 49 50 51 A A A Frequencies -- 1544.9731 1672.4848 1695.3183 Red. masses -- 4.5394 9.5415 8.4340 Frc consts -- 6.3839 15.7251 14.2819 IR Inten -- 2.8003 13.5719 18.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 -0.21 -0.14 0.34 2 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 3 6 -0.15 0.01 0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 4 1 0.19 0.05 -0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 5 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 6 1 0.13 0.15 -0.32 0.02 0.02 0.06 0.04 -0.30 0.00 7 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 8 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 9 6 -0.01 0.06 0.00 0.01 0.33 0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 -0.02 0.00 0.00 12 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 19 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 20 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 21 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 22 1 0.10 0.13 -0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 23 1 0.05 0.09 -0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3504 2175.7702 2985.5496 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9179 5.7043 IR Inten -- 616.8529 199.8569 0.5086 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 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 0.00 -0.01 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 13 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 14 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0645 3078.3815 3079.2715 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2969 6.3400 2.0300 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.01 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 0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 19 1 -0.51 -0.20 -0.21 -0.33 -0.12 -0.17 0.36 0.13 0.18 20 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.19 -0.54 21 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 22 1 0.00 -0.14 -0.36 0.04 0.19 0.56 0.04 0.18 0.53 23 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 58 59 60 A A A Frequencies -- 3164.4267 3165.3965 3179.4722 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3607 6.4199 IR Inten -- 49.6773 10.5362 46.0098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 2 1 -0.10 0.69 -0.07 0.09 -0.65 0.07 -0.02 0.16 -0.02 3 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 -0.01 0.00 4 1 0.09 0.66 0.07 0.10 0.69 0.07 0.02 0.16 0.02 5 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.04 6 1 0.07 -0.08 -0.12 -0.08 0.09 0.14 -0.31 0.35 0.51 7 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.03 0.04 8 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 0.31 0.34 -0.51 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8491 3220.3106 3227.1215 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5154 6.6024 6.6724 IR Inten -- 73.8528 52.8228 86.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 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 -0.28 -0.42 0.50 -0.27 -0.41 0.49 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 0.27 -0.41 -0.49 -0.28 0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.845762102.894472772.23326 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 -0.00001 Z 0.01764 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03124 Rotational constants (GHZ): 1.25779 0.85822 0.65101 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.5 (Joules/Mol) 116.08784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.92 160.81 163.46 239.48 270.60 (Kelvin) 319.08 347.42 489.73 564.38 644.00 708.41 790.80 839.06 864.10 975.27 1004.74 1053.68 1112.65 1151.48 1153.63 1265.67 1288.85 1401.33 1411.07 1414.15 1431.76 1523.23 1525.67 1541.36 1574.06 1581.93 1582.19 1676.83 1684.42 1700.66 1728.77 1732.40 1739.14 1784.66 1879.81 1921.75 2001.88 2001.94 2019.80 2026.05 2073.86 2129.38 2222.87 2406.33 2439.18 3020.49 3130.44 4295.53 4327.93 4429.10 4430.38 4552.90 4554.29 4574.55 4589.48 4633.30 4643.10 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.446 99.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.557 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339921D-68 -68.468622 -157.654827 Total V=0 0.420977D+17 16.624258 38.278770 Vib (Bot) 0.351552D-82 -82.454010 -189.857374 Vib (Bot) 1 0.330326D+01 0.518942 1.194908 Vib (Bot) 2 0.183171D+01 0.262857 0.605251 Vib (Bot) 3 0.180139D+01 0.255609 0.588561 Vib (Bot) 4 0.121214D+01 0.083554 0.192390 Vib (Bot) 5 0.106489D+01 0.027304 0.062870 Vib (Bot) 6 0.891259D+00 -0.049996 -0.115121 Vib (Bot) 7 0.811480D+00 -0.090722 -0.208895 Vib (Bot) 8 0.545386D+00 -0.263296 -0.606262 Vib (Bot) 9 0.456940D+00 -0.340141 -0.783203 Vib (Bot) 10 0.383865D+00 -0.415821 -0.957464 Vib (Bot) 11 0.336055D+00 -0.473589 -1.090480 Vib (Bot) 12 0.285624D+00 -0.544206 -1.253080 Vib (Bot) 13 0.260464D+00 -0.584252 -1.345290 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392406 Vib (V=0) 0.435382D+03 2.638870 6.076223 Vib (V=0) 1 0.384088D+01 0.584431 1.345702 Vib (V=0) 2 0.239873D+01 0.379981 0.874938 Vib (V=0) 3 0.236950D+01 0.374656 0.862678 Vib (V=0) 4 0.181122D+01 0.257971 0.593999 Vib (V=0) 5 0.167643D+01 0.224386 0.516667 Vib (V=0) 6 0.152193D+01 0.182395 0.419980 Vib (V=0) 7 0.145315D+01 0.162311 0.373736 Vib (V=0) 8 0.123990D+01 0.093385 0.215027 Vib (V=0) 9 0.117734D+01 0.070903 0.163261 Vib (V=0) 10 0.113036D+01 0.053216 0.122535 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107583D+01 0.031744 0.073093 Vib (V=0) 13 0.106377D+01 0.026850 0.061823 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103532D+07 6.015073 13.850217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011639 -0.000020366 0.000033986 2 1 0.000004291 0.000002866 -0.000012824 3 6 -0.000088307 -0.000038822 0.000033877 4 1 0.000011304 0.000001180 0.000023431 5 6 -0.000008713 -0.000028477 -0.000038520 6 1 0.000018341 -0.000002692 0.000024416 7 6 0.000060169 0.000061699 -0.000008648 8 1 0.000011315 0.000023856 -0.000017628 9 6 -0.000012369 0.000066179 -0.000052121 10 1 0.000012530 -0.000007122 0.000014559 11 6 -0.000015584 -0.000035989 0.000032389 12 1 -0.000008689 0.000003719 -0.000030501 13 6 -0.000003341 0.000034017 0.000003532 14 8 -0.000002970 0.000011553 0.000006121 15 6 0.000010796 -0.000056550 -0.000004275 16 8 -0.000007608 0.000000392 -0.000002616 17 8 0.000019794 -0.000011212 -0.000014722 18 6 -0.000021506 0.000017089 -0.000006884 19 1 0.000001295 -0.000001692 -0.000003132 20 1 -0.000002010 0.000003604 -0.000000328 21 6 0.000005843 -0.000016317 0.000021088 22 1 0.000003048 -0.000005335 0.000001148 23 1 0.000000734 -0.000001582 -0.000002348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088307 RMS 0.000025034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094773 RMS 0.000012285 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 --- -0.09397 0.00129 0.00363 0.00474 0.00683 Eigenvalues --- 0.00876 0.00994 0.01122 0.01287 0.01618 Eigenvalues --- 0.01720 0.01979 0.02101 0.02684 0.02928 Eigenvalues --- 0.03287 0.03387 0.03613 0.03758 0.03954 Eigenvalues --- 0.04229 0.04368 0.04640 0.05051 0.05576 Eigenvalues --- 0.06503 0.06783 0.07552 0.07859 0.07971 Eigenvalues --- 0.08668 0.09495 0.09902 0.11002 0.11121 Eigenvalues --- 0.11349 0.12790 0.15586 0.16285 0.20748 Eigenvalues --- 0.25922 0.30196 0.31484 0.31699 0.32107 Eigenvalues --- 0.32732 0.32992 0.35331 0.35442 0.35884 Eigenvalues --- 0.36123 0.37273 0.37373 0.38851 0.40355 Eigenvalues --- 0.40983 0.45107 0.46537 0.53139 0.61658 Eigenvalues --- 0.68307 1.16928 1.17970 Eigenvectors required to have negative eigenvalues: R3 R12 R14 D28 A16 1 -0.55657 -0.25347 0.17545 -0.17482 -0.17104 D30 D75 D60 R6 R9 1 -0.16998 -0.16880 -0.16437 0.15892 -0.15053 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051891 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R2 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R3 4.08590 0.00002 0.00000 0.00042 0.00042 4.08632 R4 2.81673 -0.00002 0.00000 -0.00004 -0.00004 2.81670 R5 2.08317 -0.00001 0.00000 0.00000 0.00000 2.08317 R6 2.63257 -0.00009 0.00000 -0.00008 -0.00008 2.63249 R7 2.81663 0.00001 0.00000 0.00007 0.00007 2.81670 R8 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R9 2.64037 0.00003 0.00000 0.00004 0.00004 2.64040 R10 5.82359 0.00000 0.00000 0.00263 0.00263 5.82622 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 5.46414 0.00003 0.00000 0.00136 0.00136 5.46550 R13 2.06532 0.00001 0.00000 0.00001 0.00001 2.06534 R14 2.66170 -0.00005 0.00000 -0.00004 -0.00004 2.66166 R15 2.81429 0.00000 0.00000 -0.00006 -0.00006 2.81424 R16 2.06528 0.00001 0.00000 0.00006 0.00006 2.06534 R17 2.81418 -0.00003 0.00000 0.00005 0.00005 2.81424 R18 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R19 2.66261 -0.00004 0.00000 -0.00006 -0.00006 2.66255 R20 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R21 2.66263 -0.00003 0.00000 -0.00008 -0.00008 2.66255 R22 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R23 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R24 2.87806 -0.00003 0.00000 -0.00007 -0.00007 2.87799 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R26 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 2.09380 0.00001 0.00000 0.00011 0.00011 2.09392 A2 1.71121 -0.00001 0.00000 -0.00012 -0.00012 1.71110 A3 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A4 1.68840 0.00000 0.00000 0.00021 0.00021 1.68861 A5 2.09308 -0.00001 0.00000 -0.00005 -0.00005 2.09303 A6 1.65555 0.00001 0.00000 -0.00035 -0.00035 1.65520 A7 2.09396 -0.00001 0.00000 -0.00004 -0.00004 2.09392 A8 2.02926 -0.00001 0.00000 -0.00019 -0.00019 2.02907 A9 2.09309 0.00001 0.00000 -0.00006 -0.00006 2.09303 A10 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A11 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A12 2.10003 0.00000 0.00000 0.00009 0.00009 2.10013 A13 1.21762 0.00000 0.00000 -0.00073 -0.00073 1.21690 A14 2.06331 0.00000 0.00000 -0.00005 -0.00005 2.06326 A15 2.10739 -0.00001 0.00000 -0.00023 -0.00023 2.10716 A16 1.28247 0.00002 0.00000 0.00005 0.00005 1.28252 A17 2.09987 0.00001 0.00000 0.00026 0.00026 2.10013 A18 1.72413 -0.00002 0.00000 -0.00026 -0.00026 1.72387 A19 1.55963 0.00000 0.00000 0.00005 0.00005 1.55968 A20 1.54696 -0.00001 0.00000 -0.00024 -0.00024 1.54671 A21 1.87746 0.00002 0.00000 0.00011 0.00011 1.87757 A22 1.74604 -0.00001 0.00000 -0.00032 -0.00032 1.74572 A23 2.20161 0.00000 0.00000 0.00009 0.00009 2.20170 A24 2.10323 0.00000 0.00000 0.00006 0.00006 2.10329 A25 1.86741 0.00000 0.00000 0.00007 0.00007 1.86748 A26 2.20177 0.00000 0.00000 -0.00006 -0.00006 2.20170 A27 1.86759 0.00000 0.00000 -0.00011 -0.00011 1.86748 A28 2.10361 -0.00001 0.00000 -0.00032 -0.00032 2.10329 A29 1.53567 0.00001 0.00000 -0.00014 -0.00014 1.53554 A30 1.57160 -0.00001 0.00000 -0.00006 -0.00006 1.57154 A31 1.62382 0.00001 0.00000 0.00014 0.00014 1.62396 A32 2.35199 0.00001 0.00000 0.00004 0.00004 2.35203 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A35 1.18339 0.00001 0.00000 -0.00046 -0.00046 1.18293 A36 1.88356 0.00000 0.00000 0.00014 0.00014 1.88370 A37 1.64725 0.00001 0.00000 0.00049 0.00049 1.64774 A38 2.35207 0.00000 0.00000 -0.00003 -0.00003 2.35203 A39 1.90265 0.00001 0.00000 0.00007 0.00007 1.90272 A40 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A41 1.88436 -0.00001 0.00000 -0.00003 -0.00003 1.88433 A42 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A43 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A44 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A45 1.85777 0.00000 0.00000 -0.00006 -0.00006 1.85771 A46 1.90373 0.00000 0.00000 0.00004 0.00004 1.90377 A47 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A48 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A49 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A50 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A51 1.91895 -0.00001 0.00000 -0.00005 -0.00005 1.91890 A52 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A53 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 D1 0.01738 0.00001 0.00000 0.00107 0.00107 0.01845 D2 -2.95390 0.00001 0.00000 0.00033 0.00033 -2.95357 D3 1.82108 0.00001 0.00000 0.00108 0.00108 1.82216 D4 -1.15021 0.00000 0.00000 0.00034 0.00034 -1.14986 D5 -2.72418 0.00001 0.00000 0.00079 0.00079 -2.72339 D6 0.58773 0.00001 0.00000 0.00005 0.00005 0.58778 D7 -0.92671 0.00000 0.00000 -0.00068 -0.00068 -0.92739 D8 3.12799 0.00000 0.00000 -0.00071 -0.00071 3.12728 D9 1.18096 0.00001 0.00000 -0.00069 -0.00069 1.18027 D10 -3.04982 -0.00001 0.00000 -0.00082 -0.00082 -3.05064 D11 1.00487 -0.00001 0.00000 -0.00085 -0.00085 1.00402 D12 -0.94216 0.00000 0.00000 -0.00083 -0.00083 -0.94299 D13 1.12252 0.00000 0.00000 -0.00074 -0.00074 1.12178 D14 -1.10597 0.00000 0.00000 -0.00077 -0.00077 -1.10674 D15 -3.05300 0.00001 0.00000 -0.00075 -0.00075 -3.05374 D16 -1.21097 0.00000 0.00000 -0.00038 -0.00038 -1.21134 D17 0.80528 0.00000 0.00000 -0.00042 -0.00042 0.80486 D18 2.96522 0.00000 0.00000 -0.00042 -0.00042 2.96480 D19 1.54493 0.00000 0.00000 -0.00009 -0.00009 1.54484 D20 -2.72201 0.00000 0.00000 -0.00013 -0.00013 -2.72214 D21 -0.56207 0.00001 0.00000 -0.00014 -0.00014 -0.56220 D22 -2.98161 0.00000 0.00000 -0.00007 -0.00007 -2.98168 D23 -0.96537 0.00000 0.00000 -0.00011 -0.00011 -0.96548 D24 1.19457 0.00001 0.00000 -0.00012 -0.00012 1.19446 D25 2.95295 0.00001 0.00000 0.00062 0.00062 2.95357 D26 -0.01915 0.00001 0.00000 0.00070 0.00070 -0.01845 D27 1.36051 0.00002 0.00000 0.00089 0.00089 1.36140 D28 -0.58753 0.00000 0.00000 -0.00025 -0.00025 -0.58778 D29 2.72355 0.00000 0.00000 -0.00017 -0.00017 2.72339 D30 -2.17997 0.00002 0.00000 0.00002 0.00002 -2.17995 D31 -2.96414 0.00000 0.00000 -0.00065 -0.00065 -2.96480 D32 -0.80413 0.00000 0.00000 -0.00073 -0.00073 -0.80486 D33 1.21205 0.00000 0.00000 -0.00071 -0.00071 1.21134 D34 0.56205 0.00001 0.00000 0.00015 0.00015 0.56220 D35 2.72206 0.00000 0.00000 0.00008 0.00008 2.72214 D36 -1.54494 0.00001 0.00000 0.00010 0.00010 -1.54484 D37 -1.22664 0.00000 0.00000 -0.00002 -0.00002 -1.22666 D38 1.74106 0.00000 0.00000 0.00073 0.00073 1.74179 D39 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D40 2.97271 -0.00001 0.00000 0.00002 0.00002 2.97273 D41 1.32457 0.00000 0.00000 0.00007 0.00007 1.32464 D42 -2.97216 -0.00001 0.00000 -0.00058 -0.00058 -2.97273 D43 0.00070 -0.00001 0.00000 -0.00070 -0.00070 0.00000 D44 -1.64744 0.00000 0.00000 -0.00066 -0.00066 -1.64810 D45 0.25454 0.00000 0.00000 -0.00037 -0.00037 0.25417 D46 2.60711 0.00000 0.00000 -0.00032 -0.00032 2.60678 D47 -1.64690 -0.00001 0.00000 -0.00037 -0.00037 -1.64727 D48 0.73048 0.00000 0.00000 -0.00068 -0.00068 0.72980 D49 -1.57099 0.00000 0.00000 -0.00058 -0.00058 -1.57157 D50 2.62875 0.00000 0.00000 -0.00078 -0.00078 2.62797 D51 -1.31069 0.00000 0.00000 -0.00070 -0.00070 -1.31139 D52 2.67102 0.00000 0.00000 -0.00059 -0.00059 2.67042 D53 0.58758 0.00000 0.00000 -0.00079 -0.00079 0.58678 D54 2.86764 -0.00002 0.00000 -0.00095 -0.00095 2.86669 D55 0.56617 -0.00001 0.00000 -0.00084 -0.00084 0.56532 D56 -1.51728 -0.00001 0.00000 -0.00104 -0.00104 -1.51832 D57 1.77116 0.00002 0.00000 0.00112 0.00112 1.77228 D58 -1.86265 0.00001 0.00000 -0.00001 -0.00001 -1.86266 D59 -0.00131 0.00001 0.00000 0.00131 0.00131 0.00000 D60 2.64807 0.00000 0.00000 0.00018 0.00018 2.64825 D61 -2.64908 0.00001 0.00000 0.00083 0.00083 -2.64825 D62 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D63 0.33395 0.00000 0.00000 0.00037 0.00037 0.33432 D64 -1.20312 0.00001 0.00000 0.00059 0.00059 -1.20254 D65 1.94874 0.00001 0.00000 0.00047 0.00047 1.94921 D66 1.98104 -0.00001 0.00000 -0.00010 -0.00010 1.98094 D67 0.44397 0.00000 0.00000 0.00012 0.00012 0.44409 D68 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D69 -1.62091 -0.00001 0.00000 0.00036 0.00036 -1.62055 D70 3.12520 0.00000 0.00000 0.00057 0.00057 3.12578 D71 -0.00612 0.00000 0.00000 0.00046 0.00046 -0.00566 D72 1.52304 0.00001 0.00000 0.00040 0.00040 1.52344 D73 -3.12595 0.00001 0.00000 0.00017 0.00017 -3.12577 D74 0.00562 0.00000 0.00000 0.00004 0.00004 0.00566 D75 -2.07749 0.00000 0.00000 -0.00056 -0.00056 -2.07806 D76 -0.44330 0.00000 0.00000 -0.00079 -0.00079 -0.44409 D77 2.68827 -0.00001 0.00000 -0.00092 -0.00092 2.68735 D78 1.56153 0.00001 0.00000 -0.00053 -0.00053 1.56100 D79 0.00964 0.00000 0.00000 -0.00043 -0.00043 0.00921 D80 -3.12383 0.00000 0.00000 -0.00052 -0.00052 -3.12435 D81 -1.19654 -0.00001 0.00000 0.00057 0.00057 -1.19597 D82 -0.00945 0.00000 0.00000 0.00025 0.00025 -0.00921 D83 3.12421 0.00000 0.00000 0.00014 0.00014 3.12435 D84 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D85 -2.16135 0.00000 0.00000 0.00010 0.00010 -2.16125 D86 2.09094 0.00000 0.00000 0.00010 0.00010 2.09103 D87 -2.09105 0.00000 0.00000 0.00002 0.00002 -2.09103 D88 2.03084 0.00000 0.00000 0.00007 0.00007 2.03091 D89 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D90 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D91 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D92 -2.03103 0.00000 0.00000 0.00013 0.00013 -2.03091 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002017 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.313978D-07 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- 4 endo TS||0,1|C,0.4516690753,-1.1683023972,1.4580531305|H,0.333218317 7,-2.2636285724,1.4198265295|C,0.5765967952,1.5237239862,1.1321079806| H,0.5577801066,2.5842558822,0.8318953017|C,-0.5208051969,-0.3843704896 ,2.074759404|H,-1.4035231111,-0.8472248068,2.5416513985|C,-0.456559400 8,1.001245644,1.9069123207|H,-1.2879706385,1.6404351997,2.2409530922|C ,-0.1240434908,-0.7303748661,-0.579527425|H,0.6194297183,-1.4564369805 ,-0.9179959142|C,-0.0584271699,0.6663550651,-0.7490746707|H,0.74555730 42,1.2189588564,-1.2416821296|C,-1.5669703954,-1.0950106718,-0.5257286 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 13:23:53 2015.