Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. 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 20-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-b erny-631g 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3035 -1.35725 0.29687 C 2.40173 -0.76143 -0.51583 C 2.40175 0.7615 -0.51573 C 1.30348 1.35727 0.29701 C 0.84603 0.69858 1.43608 C 0.8461 -0.69869 1.43601 H 3.37633 1.12956 -0.08814 H 3.3763 -1.12958 -0.08831 H 2.35251 -1.14421 -1.56982 H 1.15349 -2.44427 0.19159 H 1.15339 2.44429 0.19175 H 0.34885 1.25428 2.24566 H 0.34894 -1.25451 2.24552 H 2.3525 1.14438 -1.56968 C -1.46697 1.13962 -0.24328 C -0.27729 0.70424 -1.02617 C -0.27728 -0.70426 -1.02616 C -1.46698 -1.1396 -0.24326 O -2.15494 0.00002 0.21844 H 0.14234 1.34891 -1.80259 H 0.14223 -1.34895 -1.80261 O -1.94949 -2.21954 0.0579 O -1.94948 2.21956 0.05785 Add virtual bond connecting atoms C16 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.22D+00. Add virtual bond connecting atoms H21 and H9 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5229 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,16) 2.1624 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(9,21) 2.2319 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.2318 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9225 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2555 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 94.8372 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 119.9724 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 96.7499 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 98.0404 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5605 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.4568 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.0822 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.08 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.9435 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.4372 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5613 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.0794 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.9412 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 107.4578 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.0797 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 106.441 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.9217 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 116.2565 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 94.8347 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 119.975 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 96.7473 calculate D2E/DX2 analytically ! ! A24 A(11,4,16) 98.0382 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.2152 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 120.7335 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 120.3278 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2162 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 120.7319 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 120.3272 calculate D2E/DX2 analytically ! ! A31 A(2,9,21) 99.9422 calculate D2E/DX2 analytically ! ! A32 A(3,14,20) 99.9452 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0188 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.7626 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 116.2164 calculate D2E/DX2 analytically ! ! A36 A(4,16,15) 100.0214 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.5768 calculate D2E/DX2 analytically ! ! A38 A(4,16,20) 88.6183 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9987 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5128 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1466 calculate D2E/DX2 analytically ! ! A42 A(1,17,16) 107.5773 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 100.025 calculate D2E/DX2 analytically ! ! A44 A(1,17,21) 88.6212 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9974 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.1479 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5092 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0191 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 134.7615 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 116.2172 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9633 calculate D2E/DX2 analytically ! ! A52 A(14,20,16) 104.5981 calculate D2E/DX2 analytically ! ! A53 A(9,21,17) 104.5906 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2098 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.5182 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -155.9637 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.8752 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -69.3968 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 46.1213 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 68.4398 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -170.8321 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,9) -55.314 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.6786 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -156.043 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -169.2291 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,13) 1.0493 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,5) -65.8821 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,13) 104.3963 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -63.4082 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -174.9635 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,21) 64.2765 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,16) 57.5306 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,18) -54.0247 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,21) -174.7847 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,16) 179.1843 calculate D2E/DX2 analytically ! ! D23 D(10,1,17,18) 67.629 calculate D2E/DX2 analytically ! ! D24 D(10,1,17,21) -53.131 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0025 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 119.8088 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -123.8274 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -119.8124 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,7) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 116.3626 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) 123.8269 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,7) -116.3618 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,14) 0.0019 calculate D2E/DX2 analytically ! ! D34 D(1,2,9,21) 33.7978 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,21) -92.0337 calculate D2E/DX2 analytically ! ! D36 D(8,2,9,21) 149.9575 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 32.2108 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) -169.866 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,16) -68.4342 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,5) -88.5177 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,11) 69.4055 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,16) 170.8373 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,5) 155.9604 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,11) -46.1164 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,16) 55.3154 calculate D2E/DX2 analytically ! ! D46 D(2,3,14,20) 92.0253 calculate D2E/DX2 analytically ! ! D47 D(4,3,14,20) -33.8037 calculate D2E/DX2 analytically ! ! D48 D(7,3,14,20) -149.9654 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -33.6711 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,12) 156.0426 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,6) 169.2284 calculate D2E/DX2 analytically ! ! D52 D(11,4,5,12) -1.0578 calculate D2E/DX2 analytically ! ! D53 D(16,4,5,6) 65.8849 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,12) -104.4013 calculate D2E/DX2 analytically ! ! D55 D(3,4,16,15) 174.9674 calculate D2E/DX2 analytically ! ! D56 D(3,4,16,17) 63.4123 calculate D2E/DX2 analytically ! ! D57 D(3,4,16,20) -64.2698 calculate D2E/DX2 analytically ! ! D58 D(5,4,16,15) 54.0304 calculate D2E/DX2 analytically ! ! D59 D(5,4,16,17) -57.5247 calculate D2E/DX2 analytically ! ! D60 D(5,4,16,20) 174.7932 calculate D2E/DX2 analytically ! ! D61 D(11,4,16,15) -67.6247 calculate D2E/DX2 analytically ! ! D62 D(11,4,16,17) -179.1799 calculate D2E/DX2 analytically ! ! D63 D(11,4,16,20) 53.138 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -0.0052 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,13) -170.3244 calculate D2E/DX2 analytically ! ! D66 D(12,5,6,1) 170.3219 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,13) 0.0027 calculate D2E/DX2 analytically ! ! D68 D(2,9,21,17) 20.1382 calculate D2E/DX2 analytically ! ! D69 D(3,14,20,16) -20.1307 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,4) -111.6828 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 0.3227 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) 153.9746 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,4) 68.8992 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -179.0954 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,20) -25.4435 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -0.5249 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,18) 179.0146 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,1) -0.0036 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,18) 106.7214 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,21) -101.5492 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,1) -106.7249 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 151.7295 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,1) 101.5373 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) -151.7377 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.0084 calculate D2E/DX2 analytically ! ! D87 D(4,16,20,14) 38.7929 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,14) 139.6192 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,14) -72.0899 calculate D2E/DX2 analytically ! ! D90 D(1,17,18,19) 111.6841 calculate D2E/DX2 analytically ! ! D91 D(1,17,18,22) -68.8975 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) -0.3229 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 179.0955 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) -153.9684 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,22) 25.45 calculate D2E/DX2 analytically ! ! D96 D(1,17,21,9) -38.7967 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,9) 72.0894 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,9) -139.6285 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 0.5249 calculate D2E/DX2 analytically ! ! D100 D(22,18,19,15) -179.0147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698577 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254280 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569684 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348906 -1.802585 21 1 0 0.142226 -1.348947 -1.802611 22 8 0 -1.949492 -2.219542 0.057895 23 8 0 -1.949476 2.219562 0.057851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.521027 1.522929 0.000000 4 C 2.714520 2.521061 1.490531 0.000000 5 C 2.394474 2.891675 2.496756 1.393062 0.000000 6 C 1.393042 2.496725 2.891632 2.394478 1.397271 7 H 3.260232 2.169934 1.126110 2.120593 2.985202 8 H 2.120549 1.126099 2.169934 3.260287 3.473931 9 H 2.151819 1.122423 2.178360 3.292856 3.834157 10 H 1.102358 2.211447 3.512179 3.805956 3.394225 11 H 3.805958 3.512218 2.211496 1.102373 2.165724 12 H 3.395470 3.987883 3.475988 2.172363 1.100640 13 H 2.172327 3.475943 3.987840 3.395476 2.171830 14 H 3.292804 2.178331 1.122423 2.151812 3.391577 15 C 3.768499 4.319153 3.896686 2.831017 2.892184 16 C 2.915314 3.096091 2.727831 2.162423 2.706391 17 C 2.162333 2.727789 3.096158 2.915386 3.048344 18 C 2.831019 3.896698 4.319202 3.768515 3.398396 19 O 3.716058 4.677838 4.677846 3.716040 3.313070 20 H 3.616527 3.348745 2.665700 2.399291 3.377432 21 H 2.399257 2.665773 3.348953 3.616699 3.895742 22 O 3.373809 4.624759 5.305558 4.840720 4.269630 23 O 4.840718 5.305509 4.624727 3.373790 3.468105 6 7 8 9 10 6 C 0.000000 7 H 3.473854 0.000000 8 H 2.985159 2.259137 0.000000 9 H 3.391576 2.900626 1.800900 0.000000 10 H 2.165667 4.218002 2.597626 2.496067 0.000000 11 H 3.394261 2.597753 4.218092 4.173530 4.888562 12 H 2.171838 3.824631 4.505067 4.932063 4.306495 13 H 1.100638 4.504988 3.824572 4.310836 2.506288 14 H 3.834107 1.800954 2.900605 2.288588 4.173498 15 C 3.398485 4.845795 5.350750 4.643700 4.460959 16 C 3.048373 3.796019 4.194186 3.260084 3.666494 17 C 2.706350 4.194246 3.795942 2.721200 2.560798 18 C 2.892178 5.350783 4.845775 4.043302 2.959415 19 O 3.313140 5.653744 5.653733 4.982385 4.113507 20 H 3.895699 3.666898 4.420421 3.339857 4.403105 21 H 3.377420 4.420619 3.666909 2.231918 2.489826 22 O 3.468069 6.293031 5.438152 4.723662 3.113981 23 O 4.269752 5.438168 6.293014 5.698363 5.603357 11 12 13 14 15 11 H 0.000000 12 H 2.506385 0.000000 13 H 4.306540 2.508788 0.000000 14 H 2.496051 4.310859 4.932010 0.000000 15 C 2.959346 3.083049 3.901732 4.043224 0.000000 16 C 2.560853 3.376310 3.864304 2.721194 1.489229 17 C 3.666540 3.864288 3.376220 3.260155 2.329830 18 C 4.460931 3.901619 3.082986 4.643747 2.279218 19 O 4.113425 3.457134 3.457209 4.982359 1.408965 20 H 2.489873 4.054612 4.817431 2.231785 2.250576 21 H 4.403250 4.817465 4.054510 3.340093 3.348724 22 O 5.603319 4.704906 3.316591 5.698427 3.406977 23 O 3.113879 3.316714 4.705079 4.723544 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329823 1.489243 0.000000 19 O 2.360200 2.360212 1.408960 0.000000 20 H 1.092932 2.234813 3.348744 3.343878 0.000000 21 H 2.234821 1.092927 2.250546 3.343843 2.697853 22 O 3.538357 2.503508 1.220567 2.234819 4.535524 23 O 2.503502 3.538364 3.406969 2.234813 2.931718 21 22 23 21 H 0.000000 22 O 2.931672 0.000000 23 O 4.535503 4.439104 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 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698577 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254280 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569684 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348906 -1.802585 21 1 0 0.142226 -1.348947 -1.802611 22 8 0 -1.949492 -2.219542 0.057895 23 8 0 -1.949476 2.219562 0.057851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578179 0.8580970 0.6509538 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5144246240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671599058 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.74D-10 3.60D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-13 9.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.46D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19843 -19.14153 -19.14153 -10.32382 -10.32381 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23271 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21138 -10.21083 -1.11400 -1.04311 Alpha occ. eigenvalues -- -1.00116 -0.88519 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64027 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53905 -0.50093 -0.49578 -0.48873 -0.46703 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42401 Alpha occ. eigenvalues -- -0.42108 -0.39534 -0.39229 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24773 Alpha virt. eigenvalues -- -0.06251 -0.05626 0.01074 0.04501 0.05222 Alpha virt. eigenvalues -- 0.08422 0.09717 0.09847 0.12428 0.13495 Alpha virt. eigenvalues -- 0.13558 0.14866 0.16614 0.16977 0.17182 Alpha virt. eigenvalues -- 0.19119 0.21460 0.21597 0.22230 0.25200 Alpha virt. eigenvalues -- 0.27489 0.28180 0.29997 0.31301 0.38226 Alpha virt. eigenvalues -- 0.39912 0.41625 0.44839 0.45190 0.46606 Alpha virt. eigenvalues -- 0.48348 0.50118 0.52746 0.53590 0.54223 Alpha virt. eigenvalues -- 0.55816 0.56413 0.57447 0.59502 0.61923 Alpha virt. eigenvalues -- 0.62184 0.64069 0.65036 0.65398 0.67183 Alpha virt. eigenvalues -- 0.69724 0.71830 0.73806 0.75506 0.77844 Alpha virt. eigenvalues -- 0.77931 0.78048 0.80655 0.81106 0.81906 Alpha virt. eigenvalues -- 0.82646 0.83119 0.83546 0.84203 0.85170 Alpha virt. eigenvalues -- 0.85877 0.86679 0.89542 0.89675 0.91169 Alpha virt. eigenvalues -- 0.93862 0.94792 0.98148 1.00026 1.02016 Alpha virt. eigenvalues -- 1.03846 1.05672 1.06831 1.07408 1.08327 Alpha virt. eigenvalues -- 1.13796 1.16528 1.18807 1.20714 1.23727 Alpha virt. eigenvalues -- 1.24798 1.34648 1.35166 1.35396 1.38807 Alpha virt. eigenvalues -- 1.41218 1.41813 1.42894 1.45459 1.49300 Alpha virt. eigenvalues -- 1.50456 1.53758 1.55059 1.63601 1.63894 Alpha virt. eigenvalues -- 1.67078 1.72683 1.74111 1.74496 1.75812 Alpha virt. eigenvalues -- 1.76637 1.79674 1.80885 1.81910 1.83505 Alpha virt. eigenvalues -- 1.83508 1.85628 1.86089 1.87626 1.90424 Alpha virt. eigenvalues -- 1.92788 1.94041 1.97983 1.99223 2.02164 Alpha virt. eigenvalues -- 2.03923 2.04560 2.06164 2.07396 2.11824 Alpha virt. eigenvalues -- 2.12716 2.14607 2.21584 2.21692 2.26784 Alpha virt. eigenvalues -- 2.26856 2.28629 2.30128 2.32535 2.34741 Alpha virt. eigenvalues -- 2.38047 2.39142 2.41983 2.42178 2.44307 Alpha virt. eigenvalues -- 2.52345 2.57024 2.58451 2.62080 2.64500 Alpha virt. eigenvalues -- 2.65603 2.66220 2.67682 2.68541 2.70081 Alpha virt. eigenvalues -- 2.71776 2.76366 2.81119 2.87462 2.91525 Alpha virt. eigenvalues -- 2.99012 3.02165 3.10646 3.13161 3.21276 Alpha virt. eigenvalues -- 4.03967 4.09915 4.12338 4.18839 4.23814 Alpha virt. eigenvalues -- 4.36259 4.41472 4.42522 4.52074 4.54424 Alpha virt. eigenvalues -- 4.56300 4.76867 4.93631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996266 0.373119 -0.033994 -0.022747 -0.041450 0.524867 2 C 0.373119 5.076234 0.326567 -0.033992 -0.028822 -0.032781 3 C -0.033994 0.326567 5.076223 0.373119 -0.032782 -0.028821 4 C -0.022747 -0.033992 0.373119 4.996287 0.524863 -0.041451 5 C -0.041450 -0.028822 -0.032782 0.524863 4.902260 0.542441 6 C 0.524867 -0.032781 -0.028821 -0.041451 0.542441 4.902266 7 H 0.001862 -0.033670 0.371553 -0.036556 -0.005291 0.001894 8 H -0.036557 0.371556 -0.033668 0.001862 0.001893 -0.005292 9 H -0.036353 0.364405 -0.033353 0.001793 0.000721 0.003854 10 H 0.365029 -0.045560 0.005080 0.000204 0.006226 -0.035904 11 H 0.000204 0.005080 -0.045557 0.365026 -0.035901 0.006226 12 H 0.005407 -0.000099 0.004941 -0.046666 0.371827 -0.043625 13 H -0.046667 0.004942 -0.000099 0.005407 -0.043626 0.371827 14 H 0.001793 -0.033355 0.364406 -0.036355 0.003854 0.000721 15 C 0.000401 0.000131 0.001277 -0.012076 -0.004647 -0.001310 16 C -0.023909 -0.012855 -0.019761 0.126036 -0.008349 -0.039012 17 C 0.126058 -0.019770 -0.012852 -0.023909 -0.039005 -0.008360 18 C -0.012080 0.001277 0.000131 0.000401 -0.001312 -0.004646 19 O -0.001260 -0.000014 -0.000014 -0.001261 0.002516 0.002514 20 H 0.001357 -0.000568 -0.004227 -0.013889 0.000250 0.000961 21 H -0.013892 -0.004227 -0.000568 0.001357 0.000961 0.000250 22 O -0.002203 0.000091 0.000000 0.000021 0.000150 -0.002487 23 O 0.000021 0.000000 0.000091 -0.002204 -0.002487 0.000150 7 8 9 10 11 12 1 C 0.001862 -0.036557 -0.036353 0.365029 0.000204 0.005407 2 C -0.033670 0.371556 0.364405 -0.045560 0.005080 -0.000099 3 C 0.371553 -0.033668 -0.033353 0.005080 -0.045557 0.004941 4 C -0.036556 0.001862 0.001793 0.000204 0.365026 -0.046666 5 C -0.005291 0.001893 0.000721 0.006226 -0.035901 0.371827 6 C 0.001894 -0.005292 0.003854 -0.035904 0.006226 -0.043625 7 H 0.576396 -0.012929 0.004485 -0.000108 -0.001212 -0.000089 8 H -0.012929 0.576400 -0.033855 -0.001213 -0.000108 0.000003 9 H 0.004485 -0.033855 0.596106 -0.001694 -0.000168 0.000013 10 H -0.000108 -0.001213 -0.001694 0.555310 0.000000 -0.000111 11 H -0.001212 -0.000108 -0.000168 0.000000 0.555297 -0.006021 12 H -0.000089 0.000003 0.000013 -0.000111 -0.006021 0.551760 13 H 0.000003 -0.000089 -0.000143 -0.006022 -0.000111 -0.005979 14 H -0.033849 0.004485 -0.011640 -0.000168 -0.001695 -0.000143 15 C -0.000045 0.000005 -0.000031 -0.000036 -0.000022 0.001814 16 C 0.002831 0.000193 0.001528 0.001805 -0.016983 0.000768 17 C 0.000193 0.002831 -0.007592 -0.016985 0.001804 0.000054 18 C 0.000005 -0.000045 0.000374 -0.000023 -0.000036 -0.000083 19 O 0.000000 0.000000 0.000000 0.000080 0.000080 -0.000331 20 H 0.000080 0.000019 -0.000403 -0.000056 -0.000487 -0.000099 21 H 0.000019 0.000080 0.006167 -0.000487 -0.000056 0.000009 22 O 0.000000 -0.000001 0.000003 0.002969 0.000000 0.000002 23 O -0.000001 0.000000 0.000000 0.000000 0.002970 0.000360 13 14 15 16 17 18 1 C -0.046667 0.001793 0.000401 -0.023909 0.126058 -0.012080 2 C 0.004942 -0.033355 0.000131 -0.012855 -0.019770 0.001277 3 C -0.000099 0.364406 0.001277 -0.019761 -0.012852 0.000131 4 C 0.005407 -0.036355 -0.012076 0.126036 -0.023909 0.000401 5 C -0.043626 0.003854 -0.004647 -0.008349 -0.039005 -0.001312 6 C 0.371827 0.000721 -0.001310 -0.039012 -0.008360 -0.004646 7 H 0.000003 -0.033849 -0.000045 0.002831 0.000193 0.000005 8 H -0.000089 0.004485 0.000005 0.000193 0.002831 -0.000045 9 H -0.000143 -0.011640 -0.000031 0.001528 -0.007592 0.000374 10 H -0.006022 -0.000168 -0.000036 0.001805 -0.016985 -0.000023 11 H -0.000111 -0.001695 -0.000022 -0.016983 0.001804 -0.000036 12 H -0.005979 -0.000143 0.001814 0.000768 0.000054 -0.000083 13 H 0.551764 0.000013 -0.000083 0.000053 0.000767 0.001815 14 H 0.000013 0.596104 0.000374 -0.007592 0.001528 -0.000031 15 C -0.000083 0.000374 4.347852 0.303206 -0.026974 -0.026873 16 C 0.000053 -0.007592 0.303206 5.427870 0.360549 -0.026977 17 C 0.000767 0.001528 -0.026974 0.360549 5.427872 0.303196 18 C 0.001815 -0.000031 -0.026873 -0.026977 0.303196 4.347866 19 O -0.000331 0.000000 0.219061 -0.091178 -0.091181 0.219067 20 H 0.000009 0.006167 -0.023720 0.355223 -0.028811 0.003185 21 H -0.000099 -0.000402 0.003184 -0.028809 0.355224 -0.023721 22 O 0.000361 0.000000 0.000586 0.002924 -0.066722 0.598614 23 O 0.000002 0.000003 0.598620 -0.066723 0.002924 0.000586 19 20 21 22 23 1 C -0.001260 0.001357 -0.013892 -0.002203 0.000021 2 C -0.000014 -0.000568 -0.004227 0.000091 0.000000 3 C -0.000014 -0.004227 -0.000568 0.000000 0.000091 4 C -0.001261 -0.013889 0.001357 0.000021 -0.002204 5 C 0.002516 0.000250 0.000961 0.000150 -0.002487 6 C 0.002514 0.000961 0.000250 -0.002487 0.000150 7 H 0.000000 0.000080 0.000019 0.000000 -0.000001 8 H 0.000000 0.000019 0.000080 -0.000001 0.000000 9 H 0.000000 -0.000403 0.006167 0.000003 0.000000 10 H 0.000080 -0.000056 -0.000487 0.002969 0.000000 11 H 0.000080 -0.000487 -0.000056 0.000000 0.002970 12 H -0.000331 -0.000099 0.000009 0.000002 0.000360 13 H -0.000331 0.000009 -0.000099 0.000361 0.000002 14 H 0.000000 0.006167 -0.000402 0.000000 0.000003 15 C 0.219061 -0.023720 0.003184 0.000586 0.598620 16 C -0.091178 0.355223 -0.028809 0.002924 -0.066723 17 C -0.091181 -0.028811 0.355224 -0.066722 0.002924 18 C 0.219067 0.003185 -0.023721 0.598614 0.000586 19 O 8.344997 0.002133 0.002133 -0.078195 -0.078197 20 H 0.002133 0.520861 -0.002785 -0.000026 0.000168 21 H 0.002133 -0.002785 0.520856 0.000168 -0.000026 22 O -0.078195 -0.000026 0.000168 8.012521 -0.000041 23 O -0.078197 0.000168 -0.000026 -0.000041 8.012520 Mulliken charges: 1 1 C -0.125274 2 C -0.277688 3 C -0.277693 4 C -0.125272 5 C -0.114290 6 C -0.114283 7 H 0.164426 8 H 0.164427 9 H 0.145785 10 H 0.171663 11 H 0.171670 12 H 0.166287 13 H 0.166285 14 H 0.145785 15 C 0.619306 16 C -0.240837 17 C -0.240840 18 C 0.619307 19 O -0.450619 20 H 0.184656 21 H 0.184663 22 O -0.468732 23 O -0.468734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046389 2 C 0.032524 3 C 0.032519 4 C 0.046398 5 C 0.051997 6 C 0.052002 15 C 0.619306 16 C -0.056181 17 C -0.056177 18 C 0.619307 19 O -0.450619 22 O -0.468732 23 O -0.468734 APT charges: 1 1 C -0.450442 2 C -0.992923 3 C -0.992903 4 C -0.450389 5 C -0.510549 6 C -0.510472 7 H 0.628367 8 H 0.628365 9 H 0.409429 10 H 0.506283 11 H 0.506275 12 H 0.517372 13 H 0.517359 14 H 0.409384 15 C -0.426019 16 C -0.565772 17 C -0.565796 18 C -0.426003 19 O -0.074008 20 H 0.523628 21 H 0.523653 22 O 0.397576 23 O 0.397583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055841 2 C 0.044871 3 C 0.044848 4 C 0.055886 5 C 0.006823 6 C 0.006887 15 C -0.426019 16 C -0.042144 17 C -0.042142 18 C -0.426003 19 O -0.074008 22 O 0.397576 23 O 0.397583 Electronic spatial extent (au): = 1899.7823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5279 Y= -0.0001 Z= -1.5908 Tot= 6.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4606 YY= -82.1994 ZZ= -69.3105 XY= 0.0001 XZ= 0.6196 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4704 YY= -4.2093 ZZ= 8.6797 XY= 0.0001 XZ= 0.6196 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4360 YYY= -0.0007 ZZZ= 1.9451 XYY= 27.9512 XXY= -0.0005 XXZ= -8.4525 XZZ= -8.4996 YZZ= -0.0003 YYZ= -1.8219 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.2925 YYYY= -838.6610 ZZZZ= -357.5816 XXXY= -0.0017 XXXZ= 7.6607 YYYX= -0.0001 YYYZ= 0.0010 ZZZX= -15.3221 ZZZY= 0.0007 XXYY= -393.0470 XXZZ= -278.4797 YYZZ= -179.0943 XXYZ= 0.0016 YYXZ= 0.8527 ZZXY= 0.0001 N-N= 8.175144246240D+02 E-N=-3.062180177437D+03 KE= 6.068794588921D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.282 -0.003 225.962 13.707 -0.001 167.644 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 -0.019350569 -0.012899900 -0.007532796 2 6 0.023793722 -0.020272523 -0.014133126 3 6 0.023784015 0.020279423 -0.014126903 4 6 -0.019351596 0.012885144 -0.007524995 5 6 0.002499282 -0.003239480 0.021419085 6 6 0.002479396 0.003249934 0.021432845 7 1 -0.013868212 -0.003033323 -0.007575338 8 1 -0.013861814 0.003036245 -0.007569546 9 1 0.003634918 0.002382398 0.015838249 10 1 0.002226105 0.009133216 0.004313565 11 1 0.002229351 -0.009143070 0.004316793 12 1 0.002376275 -0.004860347 -0.008314559 13 1 0.002377149 0.004861544 -0.008311159 14 1 0.003642407 -0.002380326 0.015840101 15 6 -0.035728395 0.020608997 0.012654523 16 6 0.000762756 0.010376532 0.001319691 17 6 0.000753689 -0.010376067 0.001327102 18 6 -0.035727386 -0.020610196 0.012655963 19 8 0.032176683 -0.000002790 -0.011731441 20 1 -0.007122861 -0.004853729 0.003326562 21 1 -0.007115641 0.004854006 0.003323640 22 8 0.024695466 0.015894679 -0.015474436 23 8 0.024695257 -0.015890367 -0.015473819 ------------------------------------------------------------------- Cartesian Forces: Max 0.035728395 RMS 0.013965743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027644318 RMS 0.005994306 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 --- -0.02757 0.00063 0.00167 0.00539 0.00701 Eigenvalues --- 0.00836 0.00990 0.01414 0.01415 0.01491 Eigenvalues --- 0.01501 0.01650 0.02001 0.02172 0.02641 Eigenvalues --- 0.02873 0.02889 0.03232 0.03659 0.03814 Eigenvalues --- 0.03883 0.04038 0.04140 0.04434 0.04574 Eigenvalues --- 0.05132 0.05739 0.06041 0.07049 0.07282 Eigenvalues --- 0.07951 0.09250 0.10677 0.11609 0.11938 Eigenvalues --- 0.12501 0.13148 0.15145 0.16610 0.22768 Eigenvalues --- 0.23077 0.23280 0.24432 0.25514 0.25679 Eigenvalues --- 0.26159 0.27742 0.28188 0.28942 0.29248 Eigenvalues --- 0.31312 0.32617 0.32718 0.32922 0.32986 Eigenvalues --- 0.33351 0.33429 0.34108 0.40306 0.41615 Eigenvalues --- 0.43911 0.80578 0.81743 Eigenvectors required to have negative eigenvalues: R4 R13 D10 D49 D1 1 -0.51344 -0.51340 0.15043 -0.15043 -0.14420 D37 D11 D50 D83 D85 1 0.14419 0.14277 -0.14277 -0.13968 0.13966 RFO step: Lambda0=1.526574665D-03 Lambda=-2.09842034D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.02890625 RMS(Int)= 0.00070864 Iteration 2 RMS(Cart)= 0.00075010 RMS(Int)= 0.00018197 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00018197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.01097 0.00000 0.03494 0.03488 2.85152 R2 2.63247 0.01147 0.00000 -0.00259 -0.00267 2.62979 R3 2.08316 -0.00972 0.00000 -0.02462 -0.02462 2.05854 R4 4.08622 0.00072 0.00000 0.13937 0.13945 4.22567 R5 2.87792 0.01301 0.00000 0.04882 0.04889 2.92681 R6 2.12802 -0.01586 0.00000 -0.04726 -0.04726 2.08076 R7 2.12107 -0.01485 0.00000 -0.04504 -0.04509 2.07598 R8 2.81670 0.01096 0.00000 0.03490 0.03484 2.85154 R9 2.12804 -0.01587 0.00000 -0.04728 -0.04728 2.08076 R10 2.12107 -0.01485 0.00000 -0.04504 -0.04510 2.07598 R11 2.63251 0.01145 0.00000 -0.00263 -0.00271 2.62979 R12 2.08318 -0.00973 0.00000 -0.02464 -0.02464 2.05854 R13 4.08639 0.00073 0.00000 0.13937 0.13945 4.22584 R14 2.64046 -0.00318 0.00000 0.00737 0.00719 2.64765 R15 2.07991 -0.00964 0.00000 -0.02313 -0.02313 2.05677 R16 2.07990 -0.00964 0.00000 -0.02313 -0.02313 2.05677 R17 4.21771 0.00302 0.00000 0.05439 0.05441 4.27212 R18 4.21746 0.00302 0.00000 0.05445 0.05447 4.27193 R19 2.81423 -0.00873 0.00000 -0.01695 -0.01697 2.79726 R20 2.66256 -0.00562 0.00000 -0.01693 -0.01687 2.64569 R21 2.30653 -0.02764 0.00000 -0.03300 -0.03300 2.27353 R22 2.66167 0.00578 0.00000 -0.02279 -0.02275 2.63892 R23 2.06534 -0.00736 0.00000 -0.01873 -0.01869 2.04665 R24 2.81426 -0.00873 0.00000 -0.01696 -0.01698 2.79728 R25 2.06533 -0.00736 0.00000 -0.01872 -0.01868 2.04665 R26 2.66255 -0.00562 0.00000 -0.01693 -0.01687 2.64568 R27 2.30654 -0.02764 0.00000 -0.03300 -0.03300 2.27353 A1 2.09304 0.00082 0.00000 0.00327 0.00348 2.09652 A2 2.02904 -0.00143 0.00000 0.00412 0.00411 2.03315 A3 1.65522 -0.00219 0.00000 -0.01882 -0.01900 1.63622 A4 2.09391 -0.00048 0.00000 -0.00900 -0.00918 2.08473 A5 1.68860 0.00439 0.00000 0.02112 0.02108 1.70969 A6 1.71113 0.00047 0.00000 0.00127 0.00152 1.71265 A7 1.98201 -0.00252 0.00000 -0.00877 -0.00884 1.97316 A8 1.87547 0.00025 0.00000 -0.00314 -0.00313 1.87234 A9 1.92130 0.00037 0.00000 0.00285 0.00293 1.92423 A10 1.90380 0.00195 0.00000 0.00601 0.00613 1.90993 A11 1.91888 0.00154 0.00000 0.01071 0.01060 1.92947 A12 1.85768 -0.00156 0.00000 -0.00800 -0.00802 1.84966 A13 1.98202 -0.00253 0.00000 -0.00878 -0.00886 1.97316 A14 1.90379 0.00195 0.00000 0.00602 0.00614 1.90993 A15 1.91884 0.00154 0.00000 0.01073 0.01062 1.92946 A16 1.87549 0.00025 0.00000 -0.00315 -0.00314 1.87235 A17 1.92125 0.00037 0.00000 0.00287 0.00295 1.92420 A18 1.85775 -0.00156 0.00000 -0.00803 -0.00806 1.84969 A19 2.09303 0.00082 0.00000 0.00329 0.00350 2.09653 A20 2.02906 -0.00143 0.00000 0.00411 0.00410 2.03316 A21 1.65518 -0.00219 0.00000 -0.01881 -0.01899 1.63619 A22 2.09396 -0.00048 0.00000 -0.00902 -0.00920 2.08476 A23 1.68856 0.00439 0.00000 0.02113 0.02110 1.70965 A24 1.71109 0.00047 0.00000 0.00128 0.00153 1.71262 A25 2.06324 0.00024 0.00000 0.00573 0.00558 2.06882 A26 2.10720 -0.00047 0.00000 -0.00726 -0.00749 2.09971 A27 2.10012 -0.00018 0.00000 -0.00410 -0.00436 2.09575 A28 2.06326 0.00023 0.00000 0.00571 0.00556 2.06882 A29 2.10717 -0.00047 0.00000 -0.00725 -0.00747 2.09970 A30 2.10011 -0.00017 0.00000 -0.00409 -0.00436 2.09575 A31 1.74432 0.00201 0.00000 0.02250 0.02246 1.76678 A32 1.74437 0.00200 0.00000 0.02248 0.02244 1.76681 A33 1.90274 -0.00739 0.00000 -0.01901 -0.01945 1.88328 A34 2.35205 -0.01748 0.00000 -0.05783 -0.05771 2.29434 A35 2.02836 0.02488 0.00000 0.07702 0.07713 2.10549 A36 1.74570 -0.00054 0.00000 -0.01362 -0.01360 1.73210 A37 1.87757 0.00032 0.00000 -0.00385 -0.00386 1.87371 A38 1.54668 0.00039 0.00000 -0.00854 -0.00848 1.53820 A39 1.86748 0.00157 0.00000 0.00751 0.00737 1.87485 A40 2.10334 -0.00289 0.00000 -0.00722 -0.00735 2.09600 A41 2.20167 0.00102 0.00000 0.01185 0.01175 2.21342 A42 1.87758 0.00032 0.00000 -0.00384 -0.00385 1.87373 A43 1.74577 -0.00054 0.00000 -0.01363 -0.01361 1.73216 A44 1.54673 0.00039 0.00000 -0.00855 -0.00849 1.53824 A45 1.86746 0.00157 0.00000 0.00752 0.00738 1.87484 A46 2.20170 0.00102 0.00000 0.01183 0.01172 2.21342 A47 2.10328 -0.00288 0.00000 -0.00719 -0.00732 2.09596 A48 1.90274 -0.00739 0.00000 -0.01901 -0.01945 1.88329 A49 2.35203 -0.01748 0.00000 -0.05783 -0.05770 2.29433 A50 2.02837 0.02488 0.00000 0.07702 0.07712 2.10550 A51 1.88431 0.01162 0.00000 0.02245 0.02203 1.90635 A52 1.82558 0.00032 0.00000 0.00549 0.00548 1.83106 A53 1.82545 0.00032 0.00000 0.00551 0.00550 1.83095 D1 -0.56217 -0.00257 0.00000 0.00204 0.00193 -0.56024 D2 1.54493 -0.00153 0.00000 0.00193 0.00197 1.54690 D3 -2.72208 -0.00304 0.00000 -0.00781 -0.00775 -2.72983 D4 2.96488 0.00053 0.00000 0.00847 0.00835 2.97323 D5 -1.21120 0.00158 0.00000 0.00837 0.00839 -1.20281 D6 0.80497 0.00006 0.00000 -0.00137 -0.00132 0.80364 D7 1.19450 0.00140 0.00000 0.01606 0.01579 1.21030 D8 -2.98158 0.00245 0.00000 0.01596 0.01584 -2.96574 D9 -0.96541 0.00093 0.00000 0.00621 0.00612 -0.95929 D10 0.58780 0.00354 0.00000 0.00241 0.00248 0.59028 D11 -2.72346 0.00078 0.00000 -0.03539 -0.03541 -2.75887 D12 -2.95360 0.00012 0.00000 -0.00124 -0.00109 -2.95469 D13 0.01831 -0.00264 0.00000 -0.03905 -0.03898 -0.02066 D14 -1.14986 0.00328 0.00000 0.01105 0.01126 -1.13860 D15 1.82206 0.00052 0.00000 -0.02676 -0.02663 1.79543 D16 -1.10668 -0.00351 0.00000 -0.01789 -0.01777 -1.12445 D17 -3.05369 -0.00511 0.00000 -0.01933 -0.01913 -3.07282 D18 1.12184 -0.00220 0.00000 -0.00931 -0.00924 1.11259 D19 1.00410 -0.00234 0.00000 -0.01452 -0.01445 0.98965 D20 -0.94291 -0.00394 0.00000 -0.01595 -0.01581 -0.95872 D21 -3.05057 -0.00104 0.00000 -0.00594 -0.00592 -3.05649 D22 3.12736 -0.00168 0.00000 -0.01850 -0.01843 3.10892 D23 1.18035 -0.00328 0.00000 -0.01993 -0.01979 1.16056 D24 -0.92731 -0.00038 0.00000 -0.00992 -0.00990 -0.93722 D25 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D26 2.09106 0.00005 0.00000 -0.00545 -0.00543 2.08563 D27 -2.16120 0.00017 0.00000 -0.00559 -0.00551 -2.16670 D28 -2.09112 -0.00005 0.00000 0.00548 0.00546 -2.08567 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.03091 0.00012 0.00000 -0.00013 -0.00007 2.03084 D31 2.16119 -0.00017 0.00000 0.00559 0.00550 2.16669 D32 -2.03090 -0.00012 0.00000 0.00012 0.00005 -2.03084 D33 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D34 0.58988 0.00026 0.00000 0.01798 0.01802 0.60790 D35 -1.60629 0.00213 0.00000 0.01954 0.01967 -1.58662 D36 2.61725 -0.00011 0.00000 0.01130 0.01139 2.62864 D37 0.56218 0.00257 0.00000 -0.00204 -0.00193 0.56025 D38 -2.96472 -0.00053 0.00000 -0.00851 -0.00839 -2.97311 D39 -1.19440 -0.00140 0.00000 -0.01609 -0.01582 -1.21023 D40 -1.54492 0.00153 0.00000 -0.00194 -0.00197 -1.54690 D41 1.21135 -0.00158 0.00000 -0.00841 -0.00843 1.20292 D42 2.98167 -0.00245 0.00000 -0.01598 -0.01587 2.96581 D43 2.72202 0.00304 0.00000 0.00784 0.00778 2.72980 D44 -0.80488 -0.00006 0.00000 0.00137 0.00132 -0.80356 D45 0.96544 -0.00093 0.00000 -0.00620 -0.00611 0.95933 D46 1.60615 -0.00213 0.00000 -0.01953 -0.01966 1.58649 D47 -0.58999 -0.00026 0.00000 -0.01798 -0.01803 -0.60801 D48 -2.61739 0.00011 0.00000 -0.01129 -0.01137 -2.62876 D49 -0.58767 -0.00354 0.00000 -0.00246 -0.00253 -0.59020 D50 2.72346 -0.00078 0.00000 0.03540 0.03541 2.75887 D51 2.95359 -0.00012 0.00000 0.00123 0.00108 2.95467 D52 -0.01846 0.00264 0.00000 0.03908 0.03902 0.02055 D53 1.14991 -0.00328 0.00000 -0.01108 -0.01129 1.13862 D54 -1.82215 -0.00052 0.00000 0.02678 0.02665 -1.79550 D55 3.05376 0.00511 0.00000 0.01934 0.01915 3.07290 D56 1.10675 0.00351 0.00000 0.01791 0.01779 1.12455 D57 -1.12172 0.00220 0.00000 0.00931 0.00924 -1.11248 D58 0.94301 0.00394 0.00000 0.01595 0.01580 0.95881 D59 -1.00400 0.00234 0.00000 0.01452 0.01445 -0.98955 D60 3.05072 0.00103 0.00000 0.00591 0.00589 3.05661 D61 -1.18027 0.00328 0.00000 0.01994 0.01980 -1.16047 D62 -3.12728 0.00168 0.00000 0.01851 0.01845 -3.10883 D63 0.92743 0.00037 0.00000 0.00991 0.00989 0.93733 D64 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D65 -2.97272 0.00278 0.00000 0.03800 0.03815 -2.93458 D66 2.97268 -0.00278 0.00000 -0.03800 -0.03814 2.93454 D67 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D68 0.35148 -0.00089 0.00000 -0.00053 -0.00081 0.35067 D69 -0.35135 0.00089 0.00000 0.00054 0.00081 -0.35053 D70 -1.94923 0.00102 0.00000 0.03890 0.03894 -1.91029 D71 0.00563 0.00165 0.00000 0.03160 0.03153 0.03716 D72 2.68736 0.00152 0.00000 0.05883 0.05857 2.74593 D73 1.20252 -0.00098 0.00000 0.01552 0.01592 1.21844 D74 -3.12580 -0.00035 0.00000 0.00822 0.00851 -3.11729 D75 -0.44407 -0.00048 0.00000 0.03544 0.03555 -0.40852 D76 -0.00916 -0.00275 0.00000 -0.05151 -0.05210 -0.06126 D77 3.12439 -0.00140 0.00000 -0.03378 -0.03286 3.09154 D78 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D79 1.86264 0.00019 0.00000 -0.01378 -0.01385 1.84879 D80 -1.77237 -0.00126 0.00000 0.00886 0.00894 -1.76343 D81 -1.86270 -0.00019 0.00000 0.01378 0.01385 -1.84885 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.64818 -0.00145 0.00000 0.02263 0.02279 2.67096 D84 1.77216 0.00126 0.00000 -0.00883 -0.00891 1.76325 D85 -2.64832 0.00145 0.00000 -0.02261 -0.02276 -2.67109 D86 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D87 0.67706 0.00031 0.00000 -0.00990 -0.00977 0.66729 D88 2.43681 -0.00033 0.00000 -0.03147 -0.03111 2.40570 D89 -1.25821 -0.00065 0.00000 -0.00144 -0.00119 -1.25940 D90 1.94926 -0.00102 0.00000 -0.03890 -0.03893 1.91032 D91 -1.20249 0.00098 0.00000 -0.01552 -0.01591 -1.21840 D92 -0.00564 -0.00165 0.00000 -0.03160 -0.03154 -0.03717 D93 3.12581 0.00035 0.00000 -0.00822 -0.00852 3.11729 D94 -2.68726 -0.00152 0.00000 -0.05883 -0.05858 -2.74583 D95 0.44419 0.00048 0.00000 -0.03545 -0.03556 0.40863 D96 -0.67713 -0.00032 0.00000 0.00989 0.00977 -0.66736 D97 1.25820 0.00065 0.00000 0.00143 0.00118 1.25938 D98 -2.43698 0.00033 0.00000 0.03148 0.03112 -2.40586 D99 0.00916 0.00275 0.00000 0.05151 0.05210 0.06126 D100 -3.12440 0.00141 0.00000 0.03378 0.03286 -3.09154 Item Value Threshold Converged? Maximum Force 0.027644 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.131262 0.001800 NO RMS Displacement 0.028870 0.001200 NO Predicted change in Energy=-1.053435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310894 -1.365308 0.328011 2 6 0 2.408651 -0.774363 -0.522094 3 6 0 2.408661 0.774437 -0.522004 4 6 0 1.310887 1.365301 0.328147 5 6 0 0.878739 0.700478 1.471774 6 6 0 0.878780 -0.700600 1.471719 7 1 0 3.366274 1.140711 -0.120484 8 1 0 3.366264 -1.140697 -0.120630 9 1 0 2.343848 -1.159936 -1.548723 10 1 0 1.154953 -2.439989 0.242074 11 1 0 1.154879 2.439976 0.242253 12 1 0 0.371834 1.245910 2.265601 13 1 0 0.371886 -1.246119 2.265493 14 1 0 2.343848 1.160118 -1.548591 15 6 0 -1.491241 1.141398 -0.266011 16 6 0 -0.317566 0.698217 -1.051639 17 6 0 -0.317566 -0.698237 -1.051628 18 6 0 -1.491258 -1.141385 -0.265988 19 8 0 -2.136204 0.000012 0.225288 20 1 0 0.106000 1.347275 -1.808139 21 1 0 0.105905 -1.347307 -1.808171 22 8 0 -1.910725 -2.239915 -0.011565 23 8 0 -1.910705 2.239934 -0.011607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508961 0.000000 3 C 2.550711 1.548800 0.000000 4 C 2.730609 2.550717 1.508968 0.000000 5 C 2.400504 2.913982 2.514215 1.391626 0.000000 6 C 1.391627 2.514207 2.913966 2.400504 1.401077 7 H 3.271981 2.178495 1.101088 2.115733 2.986120 8 H 2.115720 1.101088 2.178495 3.272003 3.480439 9 H 2.152046 1.098560 2.190926 3.311567 3.838110 10 H 1.089331 2.220364 3.533855 3.809455 3.383930 11 H 3.809446 3.533858 2.220378 1.089332 2.147982 12 H 3.384456 4.000171 3.484492 2.156340 1.088398 13 H 2.156334 3.484481 4.000154 3.384456 2.162436 14 H 3.311556 2.190916 1.098559 2.152035 3.388276 15 C 3.806363 4.352571 3.925485 2.873165 2.971719 16 C 2.968746 3.143433 2.778244 2.236217 2.792626 17 C 2.236129 2.778212 3.143499 2.968809 3.123316 18 C 2.873157 3.925504 4.352619 3.806374 3.468308 19 O 3.709061 4.670540 4.670543 3.709046 3.336804 20 H 3.656913 3.384887 2.698988 2.452711 3.431224 21 H 2.452671 2.699055 3.385072 3.657058 3.943188 22 O 3.355456 4.589716 5.291877 4.846831 4.315938 23 O 4.846835 5.291825 4.589674 3.355453 3.514447 6 7 8 9 10 6 C 0.000000 7 H 3.480396 0.000000 8 H 2.986107 2.281408 0.000000 9 H 3.388287 2.894512 1.756461 0.000000 10 H 2.147969 4.224073 2.590291 2.501791 0.000000 11 H 3.383937 2.590354 4.224113 4.192924 4.879965 12 H 2.162439 3.830291 4.511829 4.921991 4.277123 13 H 1.088398 4.511784 3.830273 4.294684 2.476438 14 H 3.838094 1.756480 2.894505 2.320054 4.192936 15 C 3.468380 4.859694 5.368840 4.652891 4.481832 16 C 3.123342 3.825379 4.221254 3.283741 3.700046 17 C 2.792584 4.221307 3.825328 2.746524 2.622151 18 C 2.971699 5.368868 4.859696 4.043982 2.991142 19 O 3.336851 5.630098 5.630100 4.956153 4.097023 20 H 3.943152 3.676986 4.434750 3.370663 4.432498 21 H 3.431216 4.434921 3.677012 2.260709 2.549109 22 O 3.514394 6.267951 5.391362 4.650871 3.082652 23 O 4.316041 5.391349 6.267930 5.658892 5.600382 11 12 13 14 15 11 H 0.000000 12 H 2.476467 0.000000 13 H 4.277133 2.492028 0.000000 14 H 2.501761 4.294678 4.921976 0.000000 15 C 2.991085 3.145001 3.947150 4.043918 0.000000 16 C 2.622208 3.432101 3.906296 2.746532 1.480247 17 C 3.700082 3.906275 3.432027 3.283836 2.319258 18 C 4.481796 3.947053 3.144944 4.652958 2.282782 19 O 4.096942 3.464880 3.464938 4.956143 1.400040 20 H 2.549167 4.083662 4.836410 2.260609 2.229736 21 H 4.432618 4.836435 4.083592 3.370897 3.335084 22 O 5.600334 4.748320 3.373862 5.658981 3.416722 23 O 3.082574 3.373980 4.748470 4.650757 1.203101 16 17 18 19 20 16 C 0.000000 17 C 1.396454 0.000000 18 C 2.319253 1.480257 0.000000 19 O 2.329265 2.329271 1.400033 0.000000 20 H 1.083041 2.221674 3.335100 3.313219 0.000000 21 H 2.221675 1.083041 2.229722 3.313197 2.694582 22 O 3.500362 2.448807 1.203101 2.263673 4.490300 23 O 2.448805 3.500368 3.416718 2.263674 2.844551 21 22 23 21 H 0.000000 22 O 2.844528 0.000000 23 O 4.490285 4.479849 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 1.313354 -1.365311 0.304806 2 6 0 2.390201 -0.774369 -0.571637 3 6 0 2.390219 0.774431 -0.571545 4 6 0 1.313360 1.365297 0.304946 5 6 0 0.909036 0.700474 1.458703 6 6 0 0.909070 -0.700603 1.458645 7 1 0 3.357277 1.140700 -0.193336 8 1 0 3.357255 -1.140708 -0.193486 9 1 0 2.300549 -1.159940 -1.596397 10 1 0 1.155373 -2.439991 0.222669 11 1 0 1.155321 2.439973 0.222858 12 1 0 0.421509 1.245906 2.264576 13 1 0 0.421548 -1.246122 2.264463 14 1 0 2.300562 1.160114 -1.596261 15 6 0 -1.502338 1.141406 -0.221169 16 6 0 -0.348037 0.698222 -1.034994 17 6 0 -0.348042 -0.698232 -1.034985 18 6 0 -1.502363 -1.141377 -0.221149 19 8 0 -2.135216 0.000022 0.285605 20 1 0 0.057085 1.347280 -1.801530 21 1 0 0.056979 -1.347303 -1.801564 22 8 0 -1.915549 -2.239906 0.043357 23 8 0 -1.915512 2.239943 0.043323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328360 0.8528980 0.6482447 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0636133155 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000001 -0.009393 0.000002 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682049655 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0092 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 -0.006350074 -0.001212215 -0.002569758 2 6 0.004347466 -0.003666638 -0.002153904 3 6 0.004341679 0.003667184 -0.002153087 4 6 -0.006351012 0.001207497 -0.002570925 5 6 0.003497568 -0.000449460 0.005263332 6 6 0.003489611 0.000451472 0.005263279 7 1 -0.001610996 -0.000254540 -0.000891419 8 1 -0.001610593 0.000255983 -0.000890123 9 1 0.001341256 -0.000437403 0.002383901 10 1 0.000771620 0.001090362 0.001642635 11 1 0.000772811 -0.001091292 0.001644083 12 1 -0.000605308 -0.000747600 -0.001728273 13 1 -0.000604207 0.000747785 -0.001727238 14 1 0.001344937 0.000438339 0.002384326 15 6 -0.006317754 0.001989558 0.001619352 16 6 0.000597934 0.001820802 -0.000612587 17 6 0.000594221 -0.001821021 -0.000611594 18 6 -0.006317167 -0.001989412 0.001619481 19 8 0.007278422 -0.000000495 0.000226536 20 1 -0.002006083 -0.000954248 -0.000068953 21 1 -0.002002417 0.000954907 -0.000068629 22 8 0.002698893 -0.000045549 -0.003000156 23 8 0.002699194 0.000045985 -0.003000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278422 RMS 0.002655431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854454 RMS 0.001056275 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 --- -0.02746 0.00063 0.00167 0.00539 0.00690 Eigenvalues --- 0.00828 0.00990 0.01412 0.01415 0.01491 Eigenvalues --- 0.01499 0.01652 0.02001 0.02163 0.02641 Eigenvalues --- 0.02872 0.02886 0.03232 0.03670 0.03814 Eigenvalues --- 0.03890 0.04033 0.04134 0.04433 0.04572 Eigenvalues --- 0.05131 0.05738 0.06043 0.06962 0.07280 Eigenvalues --- 0.07889 0.09217 0.10673 0.11601 0.11928 Eigenvalues --- 0.12493 0.13145 0.15144 0.16607 0.22677 Eigenvalues --- 0.23069 0.23276 0.24425 0.25511 0.25705 Eigenvalues --- 0.26216 0.27742 0.28352 0.28949 0.29243 Eigenvalues --- 0.31377 0.32598 0.32715 0.32922 0.33059 Eigenvalues --- 0.33351 0.33430 0.34087 0.40303 0.41604 Eigenvalues --- 0.43853 0.80576 0.82081 Eigenvectors required to have negative eigenvalues: R4 R13 D10 D49 D1 1 -0.51952 -0.51947 0.14713 -0.14713 -0.14037 D37 D11 D50 D83 D85 1 0.14036 0.14016 -0.14016 -0.13955 0.13953 RFO step: Lambda0=6.158729879D-05 Lambda=-2.49703837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02082140 RMS(Int)= 0.00087955 Iteration 2 RMS(Cart)= 0.00100971 RMS(Int)= 0.00027209 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00027208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85152 0.00247 0.00000 0.01078 0.01062 2.86215 R2 2.62979 0.00232 0.00000 -0.00058 -0.00061 2.62918 R3 2.05854 -0.00132 0.00000 -0.00334 -0.00334 2.05520 R4 4.22567 0.00103 0.00000 0.05020 0.05029 4.27596 R5 2.92681 0.00319 0.00000 0.01675 0.01696 2.94377 R6 2.08076 -0.00181 0.00000 -0.00465 -0.00465 2.07610 R7 2.07598 -0.00176 0.00000 -0.00557 -0.00564 2.07034 R8 2.85154 0.00247 0.00000 0.01077 0.01061 2.86215 R9 2.08076 -0.00181 0.00000 -0.00465 -0.00465 2.07610 R10 2.07598 -0.00176 0.00000 -0.00557 -0.00564 2.07034 R11 2.62979 0.00232 0.00000 -0.00058 -0.00061 2.62918 R12 2.05854 -0.00132 0.00000 -0.00334 -0.00334 2.05520 R13 4.22584 0.00103 0.00000 0.05009 0.05018 4.27601 R14 2.64765 -0.00054 0.00000 0.00294 0.00287 2.65052 R15 2.05677 -0.00135 0.00000 -0.00310 -0.00310 2.05368 R16 2.05677 -0.00135 0.00000 -0.00310 -0.00310 2.05368 R17 4.27212 0.00127 0.00000 0.11220 0.11227 4.38439 R18 4.27193 0.00127 0.00000 0.11234 0.11240 4.38434 R19 2.79726 -0.00054 0.00000 -0.00174 -0.00177 2.79549 R20 2.64569 -0.00038 0.00000 -0.00091 -0.00084 2.64485 R21 2.27353 -0.00153 0.00000 -0.00117 -0.00117 2.27236 R22 2.63892 0.00149 0.00000 -0.00491 -0.00514 2.63378 R23 2.04665 -0.00100 0.00000 -0.00276 -0.00276 2.04389 R24 2.79728 -0.00054 0.00000 -0.00176 -0.00178 2.79550 R25 2.04665 -0.00100 0.00000 -0.00276 -0.00276 2.04389 R26 2.64568 -0.00038 0.00000 -0.00090 -0.00083 2.64485 R27 2.27353 -0.00153 0.00000 -0.00117 -0.00117 2.27236 A1 2.09652 -0.00008 0.00000 -0.00775 -0.00786 2.08866 A2 2.03315 -0.00016 0.00000 0.00316 0.00298 2.03613 A3 1.63622 -0.00044 0.00000 0.00611 0.00607 1.64229 A4 2.08473 -0.00027 0.00000 -0.00814 -0.00846 2.07627 A5 1.70969 0.00151 0.00000 0.01741 0.01752 1.72720 A6 1.71265 0.00018 0.00000 0.00889 0.00895 1.72160 A7 1.97316 -0.00061 0.00000 -0.00442 -0.00451 1.96865 A8 1.87234 0.00007 0.00000 -0.00338 -0.00330 1.86904 A9 1.92423 -0.00001 0.00000 0.00268 0.00244 1.92666 A10 1.90993 0.00044 0.00000 -0.00045 -0.00055 1.90939 A11 1.92947 0.00045 0.00000 0.00963 0.00996 1.93944 A12 1.84966 -0.00033 0.00000 -0.00454 -0.00457 1.84509 A13 1.97316 -0.00061 0.00000 -0.00443 -0.00452 1.96864 A14 1.90993 0.00044 0.00000 -0.00045 -0.00055 1.90939 A15 1.92946 0.00045 0.00000 0.00965 0.00998 1.93944 A16 1.87235 0.00007 0.00000 -0.00338 -0.00330 1.86905 A17 1.92420 -0.00001 0.00000 0.00270 0.00245 1.92666 A18 1.84969 -0.00034 0.00000 -0.00457 -0.00460 1.84509 A19 2.09653 -0.00008 0.00000 -0.00776 -0.00787 2.08866 A20 2.03316 -0.00016 0.00000 0.00315 0.00297 2.03613 A21 1.63619 -0.00044 0.00000 0.00613 0.00609 1.64228 A22 2.08476 -0.00027 0.00000 -0.00816 -0.00848 2.07627 A23 1.70965 0.00151 0.00000 0.01744 0.01755 1.72720 A24 1.71262 0.00018 0.00000 0.00891 0.00897 1.72160 A25 2.06882 0.00005 0.00000 -0.00009 -0.00018 2.06864 A26 2.09971 -0.00022 0.00000 -0.00362 -0.00401 2.09570 A27 2.09575 -0.00006 0.00000 -0.00438 -0.00479 2.09096 A28 2.06882 0.00005 0.00000 -0.00009 -0.00018 2.06864 A29 2.09970 -0.00022 0.00000 -0.00361 -0.00400 2.09570 A30 2.09575 -0.00006 0.00000 -0.00437 -0.00479 2.09096 A31 1.76678 0.00042 0.00000 -0.00379 -0.00387 1.76291 A32 1.76681 0.00042 0.00000 -0.00382 -0.00390 1.76291 A33 1.88328 -0.00150 0.00000 -0.00762 -0.00890 1.87438 A34 2.29434 -0.00336 0.00000 -0.01150 -0.01086 2.28348 A35 2.10549 0.00485 0.00000 0.01912 0.01976 2.12525 A36 1.73210 -0.00017 0.00000 -0.01731 -0.01730 1.71481 A37 1.87371 -0.00002 0.00000 -0.00285 -0.00285 1.87086 A38 1.53820 0.00033 0.00000 0.01766 0.01772 1.55592 A39 1.87485 0.00031 0.00000 0.00206 0.00159 1.87644 A40 2.09600 -0.00065 0.00000 -0.00039 0.00013 2.09613 A41 2.21342 0.00022 0.00000 -0.00192 -0.00198 2.21144 A42 1.87373 -0.00002 0.00000 -0.00286 -0.00287 1.87086 A43 1.73216 -0.00017 0.00000 -0.01733 -0.01732 1.71484 A44 1.53824 0.00033 0.00000 0.01762 0.01768 1.55592 A45 1.87484 0.00031 0.00000 0.00207 0.00160 1.87644 A46 2.21342 0.00021 0.00000 -0.00191 -0.00198 2.21144 A47 2.09596 -0.00065 0.00000 -0.00037 0.00015 2.09611 A48 1.88329 -0.00150 0.00000 -0.00762 -0.00891 1.87438 A49 2.29433 -0.00336 0.00000 -0.01149 -0.01085 2.28348 A50 2.10550 0.00485 0.00000 0.01911 0.01976 2.12525 A51 1.90635 0.00226 0.00000 0.00427 0.00240 1.90875 A52 1.83106 0.00000 0.00000 -0.01687 -0.01697 1.81410 A53 1.83095 0.00000 0.00000 -0.01680 -0.01690 1.81405 D1 -0.56024 -0.00111 0.00000 -0.02140 -0.02132 -0.58156 D2 1.54690 -0.00088 0.00000 -0.02698 -0.02697 1.51993 D3 -2.72983 -0.00124 0.00000 -0.03285 -0.03295 -2.76278 D4 2.97323 0.00033 0.00000 0.01497 0.01511 2.98834 D5 -1.20281 0.00056 0.00000 0.00939 0.00946 -1.19335 D6 0.80364 0.00020 0.00000 0.00353 0.00348 0.80713 D7 1.21030 0.00038 0.00000 0.00124 0.00130 1.21160 D8 -2.96574 0.00060 0.00000 -0.00434 -0.00435 -2.97009 D9 -0.95929 0.00024 0.00000 -0.01020 -0.01033 -0.96962 D10 0.59028 0.00138 0.00000 0.02405 0.02404 0.61432 D11 -2.75887 0.00017 0.00000 -0.02022 -0.02029 -2.77916 D12 -2.95469 -0.00008 0.00000 -0.01088 -0.01068 -2.96538 D13 -0.02066 -0.00128 0.00000 -0.05515 -0.05502 -0.07568 D14 -1.13860 0.00099 0.00000 0.00805 0.00817 -1.13042 D15 1.79543 -0.00021 0.00000 -0.03622 -0.03616 1.75928 D16 -1.12445 -0.00083 0.00000 -0.00308 -0.00320 -1.12765 D17 -3.07282 -0.00109 0.00000 0.00247 0.00272 -3.07010 D18 1.11259 -0.00048 0.00000 0.00085 0.00074 1.11333 D19 0.98965 -0.00075 0.00000 -0.00696 -0.00699 0.98266 D20 -0.95872 -0.00102 0.00000 -0.00142 -0.00106 -0.95978 D21 -3.05649 -0.00041 0.00000 -0.00304 -0.00305 -3.05954 D22 3.10892 -0.00061 0.00000 -0.00881 -0.00885 3.10007 D23 1.16056 -0.00087 0.00000 -0.00326 -0.00293 1.15762 D24 -0.93722 -0.00026 0.00000 -0.00488 -0.00491 -0.94213 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D26 2.08563 0.00000 0.00000 -0.00744 -0.00743 2.07820 D27 -2.16670 0.00012 0.00000 -0.00767 -0.00755 -2.17426 D28 -2.08567 0.00000 0.00000 0.00745 0.00743 -2.07823 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 2.03084 0.00011 0.00000 -0.00023 -0.00013 2.03072 D31 2.16669 -0.00012 0.00000 0.00765 0.00753 2.17422 D32 -2.03084 -0.00012 0.00000 0.00020 0.00010 -2.03075 D33 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D34 0.60790 0.00015 0.00000 0.01432 0.01430 0.62221 D35 -1.58662 0.00062 0.00000 0.01111 0.01107 -1.57555 D36 2.62864 0.00005 0.00000 0.00919 0.00913 2.63777 D37 0.56025 0.00111 0.00000 0.02142 0.02134 0.58159 D38 -2.97311 -0.00033 0.00000 -0.01505 -0.01519 -2.98830 D39 -1.21023 -0.00038 0.00000 -0.00128 -0.00134 -1.21156 D40 -1.54690 0.00088 0.00000 0.02700 0.02699 -1.51991 D41 1.20292 -0.00056 0.00000 -0.00946 -0.00954 1.19339 D42 2.96581 -0.00060 0.00000 0.00431 0.00432 2.97012 D43 2.72980 0.00125 0.00000 0.03289 0.03300 2.76280 D44 -0.80356 -0.00020 0.00000 -0.00357 -0.00353 -0.80709 D45 0.95933 -0.00024 0.00000 0.01020 0.01032 0.96965 D46 1.58649 -0.00062 0.00000 -0.01105 -0.01101 1.57548 D47 -0.60801 -0.00015 0.00000 -0.01428 -0.01426 -0.62227 D48 -2.62876 -0.00005 0.00000 -0.00914 -0.00907 -2.63784 D49 -0.59020 -0.00138 0.00000 -0.02413 -0.02412 -0.61432 D50 2.75887 -0.00017 0.00000 0.02022 0.02030 2.77916 D51 2.95467 0.00008 0.00000 0.01089 0.01070 2.96537 D52 0.02055 0.00129 0.00000 0.05524 0.05511 0.07566 D53 1.13862 -0.00100 0.00000 -0.00808 -0.00821 1.13041 D54 -1.79550 0.00021 0.00000 0.03627 0.03621 -1.75929 D55 3.07290 0.00109 0.00000 -0.00250 -0.00275 3.07015 D56 1.12455 0.00083 0.00000 0.00305 0.00317 1.12772 D57 -1.11248 0.00048 0.00000 -0.00089 -0.00079 -1.11327 D58 0.95881 0.00102 0.00000 0.00139 0.00103 0.95984 D59 -0.98955 0.00075 0.00000 0.00693 0.00695 -0.98259 D60 3.05661 0.00040 0.00000 0.00299 0.00300 3.05961 D61 -1.16047 0.00087 0.00000 0.00324 0.00291 -1.15757 D62 -3.10883 0.00061 0.00000 0.00878 0.00883 -3.10000 D63 0.93733 0.00026 0.00000 0.00484 0.00487 0.94220 D64 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D65 -2.93458 0.00122 0.00000 0.04413 0.04417 -2.89041 D66 2.93454 -0.00122 0.00000 -0.04411 -0.04414 2.89040 D67 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D68 0.35067 -0.00042 0.00000 -0.02347 -0.02337 0.32730 D69 -0.35053 0.00042 0.00000 0.02344 0.02333 -0.32720 D70 -1.91029 0.00083 0.00000 0.06785 0.06777 -1.84253 D71 0.03716 0.00083 0.00000 0.05840 0.05824 0.09541 D72 2.74593 0.00067 0.00000 0.05743 0.05719 2.80313 D73 1.21844 0.00031 0.00000 0.06807 0.06810 1.28654 D74 -3.11729 0.00031 0.00000 0.05863 0.05858 -3.05871 D75 -0.40852 0.00015 0.00000 0.05766 0.05753 -0.35099 D76 -0.06126 -0.00146 0.00000 -0.09648 -0.09653 -0.15779 D77 3.09154 -0.00094 0.00000 -0.09644 -0.09659 2.99495 D78 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D79 1.84879 -0.00008 0.00000 -0.01985 -0.01999 1.82880 D80 -1.76343 -0.00052 0.00000 -0.02021 -0.02026 -1.78369 D81 -1.84885 0.00008 0.00000 0.01986 0.02001 -1.82884 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.67096 -0.00045 0.00000 -0.00036 -0.00027 2.67070 D84 1.76325 0.00052 0.00000 0.02032 0.02037 1.78362 D85 -2.67109 0.00045 0.00000 0.00045 0.00036 -2.67073 D86 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00003 D87 0.66729 -0.00007 0.00000 -0.01916 -0.01881 0.64848 D88 2.40570 -0.00012 0.00000 -0.02894 -0.02849 2.37721 D89 -1.25940 -0.00035 0.00000 -0.02896 -0.02866 -1.28805 D90 1.91032 -0.00083 0.00000 -0.06786 -0.06778 1.84254 D91 -1.21840 -0.00031 0.00000 -0.06809 -0.06812 -1.28652 D92 -0.03717 -0.00083 0.00000 -0.05840 -0.05823 -0.09540 D93 3.11729 -0.00031 0.00000 -0.05862 -0.05857 3.05872 D94 -2.74583 -0.00067 0.00000 -0.05751 -0.05727 -2.80310 D95 0.40863 -0.00015 0.00000 -0.05773 -0.05761 0.35102 D96 -0.66736 0.00007 0.00000 0.01918 0.01883 -0.64853 D97 1.25938 0.00035 0.00000 0.02892 0.02862 1.28800 D98 -2.40586 0.00012 0.00000 0.02901 0.02856 -2.37730 D99 0.06126 0.00146 0.00000 0.09648 0.09653 0.15779 D100 -3.09154 0.00094 0.00000 0.09644 0.09659 -2.99495 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.138534 0.001800 NO RMS Displacement 0.020817 0.001200 NO Predicted change in Energy=-1.398359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309248 -1.365706 0.329113 2 6 0 2.417227 -0.778860 -0.520566 3 6 0 2.417225 0.778917 -0.520498 4 6 0 1.309227 1.365681 0.329212 5 6 0 0.898953 0.701240 1.480697 6 6 0 0.898970 -0.701355 1.480648 7 1 0 3.367934 1.143819 -0.108213 8 1 0 3.367943 -1.143795 -0.108329 9 1 0 2.365353 -1.173605 -1.541240 10 1 0 1.157270 -2.440292 0.258647 11 1 0 1.157216 2.440267 0.258814 12 1 0 0.371577 1.241351 2.262488 13 1 0 0.371611 -1.241534 2.262404 14 1 0 2.365363 1.173754 -1.541136 15 6 0 -1.495900 1.142003 -0.262815 16 6 0 -0.338717 0.696869 -1.069751 17 6 0 -0.338722 -0.696865 -1.069762 18 6 0 -1.495909 -1.141998 -0.262829 19 8 0 -2.078576 0.000000 0.298597 20 1 0 0.070141 1.343345 -1.834418 21 1 0 0.070105 -1.343334 -1.834452 22 8 0 -1.930257 -2.243253 -0.051777 23 8 0 -1.930241 2.243258 -0.051750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514583 0.000000 3 C 2.559074 1.557777 0.000000 4 C 2.731387 2.559071 1.514582 0.000000 5 C 2.401407 2.915632 2.513158 1.391303 0.000000 6 C 1.391303 2.513160 2.915628 2.401407 1.402595 7 H 3.275234 2.184165 1.098627 2.116327 2.969239 8 H 2.116324 1.098626 2.184164 3.275245 3.467719 9 H 2.156497 1.095577 2.203847 3.325953 3.846748 10 H 1.087565 2.225988 3.543707 3.809659 3.380733 11 H 3.809657 3.543704 2.225991 1.087565 2.141007 12 H 3.378449 4.001416 3.484757 2.152255 1.086758 13 H 2.152254 3.484758 4.001412 3.378450 2.159520 14 H 3.325968 2.203849 1.095576 2.156493 3.391917 15 C 3.808915 4.366773 3.938372 2.875633 2.994899 16 C 2.987779 3.174052 2.811339 2.262770 2.834895 17 C 2.262742 2.811333 3.174092 2.987802 3.160914 18 C 2.875647 3.938392 4.366798 3.808905 3.488950 19 O 3.652866 4.635719 4.635714 3.652838 3.279447 20 H 3.681740 3.426190 2.748412 2.493417 3.476955 21 H 2.493389 2.748437 3.426280 3.681797 3.982146 22 O 3.377803 4.611380 5.315431 4.864546 4.361530 23 O 4.864562 5.315399 4.611343 3.377784 3.567989 6 7 8 9 10 6 C 0.000000 7 H 3.467698 0.000000 8 H 2.969247 2.287615 0.000000 9 H 3.391918 2.903306 1.749088 0.000000 10 H 2.141006 4.226994 2.588948 2.510688 0.000000 11 H 3.380733 2.588969 4.227010 4.214244 4.880559 12 H 2.159520 3.822027 4.504210 4.927017 4.264644 13 H 1.086758 4.504186 3.822033 4.295035 2.463600 14 H 3.846754 1.749089 2.903298 2.347358 4.214266 15 C 3.488987 4.866291 5.376403 4.680350 4.488214 16 C 3.160923 3.855332 4.248730 3.321592 3.720806 17 C 2.834871 4.248764 3.855316 2.785963 2.653714 18 C 2.994884 5.376415 4.866306 4.067515 2.999477 19 O 3.279470 5.580169 5.580181 4.950843 4.053063 20 H 3.982138 3.727605 4.476690 3.418916 4.458552 21 H 3.476931 4.476775 3.727607 2.320118 2.601213 22 O 3.567955 6.288582 5.411370 4.670643 3.109342 23 O 4.361585 5.411342 6.288568 5.687324 5.618248 11 12 13 14 15 11 H 0.000000 12 H 2.463603 0.000000 13 H 4.264646 2.482885 0.000000 14 H 2.510676 4.295033 4.927025 0.000000 15 C 2.999435 3.142370 3.942787 4.067489 0.000000 16 C 2.653740 3.450332 3.919851 2.785978 1.479311 17 C 3.720825 3.919834 3.450300 3.321669 2.317684 18 C 4.488185 3.942726 3.142347 4.680406 2.284000 19 O 4.053003 3.376547 3.376590 4.950849 1.399594 20 H 2.601267 4.109247 4.853498 2.320091 2.227770 21 H 4.458611 4.853494 4.109197 3.419061 3.331564 22 O 5.618212 4.774592 3.414304 5.687396 3.419526 23 O 3.109285 3.414364 4.774683 4.670581 1.202482 16 17 18 19 20 16 C 0.000000 17 C 1.393734 0.000000 18 C 2.317681 1.479313 0.000000 19 O 2.320584 2.320586 1.399592 0.000000 20 H 1.081579 2.216828 3.331566 3.312297 0.000000 21 H 2.216830 1.081579 2.227765 3.312291 2.686679 22 O 3.494794 2.441432 1.202482 2.275290 4.476950 23 O 2.441432 3.494797 3.419525 2.275291 2.826531 21 22 23 21 H 0.000000 22 O 2.826523 0.000000 23 O 4.476947 4.486510 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 1.311986 -1.365702 0.299317 2 6 0 2.393985 -0.778866 -0.583215 3 6 0 2.393989 0.778910 -0.583160 4 6 0 1.311975 1.365685 0.299393 5 6 0 0.936419 0.701256 1.462670 6 6 0 0.936431 -0.701340 1.462634 7 1 0 3.356637 1.143814 -0.199577 8 1 0 3.356637 -1.143801 -0.199673 9 1 0 2.311523 -1.173620 -1.601870 10 1 0 1.157961 -2.440288 0.233451 11 1 0 1.157924 2.440271 0.233576 12 1 0 0.432728 1.241375 2.259922 13 1 0 0.432754 -1.241510 2.259859 14 1 0 2.311541 1.173739 -1.601787 15 6 0 -1.509646 1.142009 -0.208236 16 6 0 -0.377186 0.696865 -1.049510 17 6 0 -0.377194 -0.696869 -1.049509 18 6 0 -1.509661 -1.141991 -0.208230 19 8 0 -2.075225 0.000013 0.370409 20 1 0 0.008556 1.343333 -1.826102 21 1 0 0.008513 -1.343346 -1.826111 22 8 0 -1.937486 -2.243244 0.015764 23 8 0 -1.937459 2.243267 0.015751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242858 0.8478574 0.6465018 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4743411526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000003 -0.003588 -0.000001 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683362385 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 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 -0.000522729 0.000149380 -0.000158513 2 6 0.000502862 -0.000336664 -0.000149577 3 6 0.000502666 0.000337053 -0.000149151 4 6 -0.000522665 -0.000149727 -0.000157948 5 6 0.000117939 0.000236416 0.000446228 6 6 0.000117628 -0.000236156 0.000446941 7 1 -0.000345305 -0.000200615 -0.000113935 8 1 -0.000344717 0.000200582 -0.000113873 9 1 0.000340592 0.000041891 0.000263897 10 1 0.000120160 0.000035952 0.000049093 11 1 0.000120301 -0.000036169 0.000049017 12 1 0.000020178 -0.000049197 -0.000041053 13 1 0.000020236 0.000049312 -0.000041081 14 1 0.000341122 -0.000042344 0.000263695 15 6 -0.000198472 0.000973905 0.000495750 16 6 0.000261420 0.000792803 -0.000235211 17 6 0.000261083 -0.000792729 -0.000235462 18 6 -0.000198890 -0.000974515 0.000496748 19 8 -0.000479410 -0.000000160 0.000284852 20 1 -0.000506635 -0.000093026 -0.000276453 21 1 -0.000505910 0.000093622 -0.000276577 22 8 0.000449347 0.001130241 -0.000423815 23 8 0.000449199 -0.001129856 -0.000423572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130241 RMS 0.000399386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271607 RMS 0.000169116 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 --- -0.02733 0.00063 0.00167 0.00539 0.00648 Eigenvalues --- 0.00972 0.00990 0.01415 0.01416 0.01491 Eigenvalues --- 0.01504 0.01684 0.02001 0.02159 0.02640 Eigenvalues --- 0.02871 0.02881 0.03231 0.03681 0.03814 Eigenvalues --- 0.03888 0.04030 0.04132 0.04432 0.04570 Eigenvalues --- 0.05128 0.05737 0.06044 0.06961 0.07279 Eigenvalues --- 0.07882 0.09207 0.10666 0.11567 0.11904 Eigenvalues --- 0.12464 0.13133 0.15138 0.16605 0.22670 Eigenvalues --- 0.22986 0.23273 0.24380 0.25507 0.25699 Eigenvalues --- 0.26206 0.27741 0.28354 0.28941 0.29221 Eigenvalues --- 0.31375 0.32592 0.32716 0.32922 0.33057 Eigenvalues --- 0.33350 0.33430 0.34065 0.40299 0.41589 Eigenvalues --- 0.43833 0.80569 0.82150 Eigenvectors required to have negative eigenvalues: R4 R13 D10 D49 D1 1 -0.52001 -0.51998 0.14732 -0.14732 -0.14017 D37 D83 D85 D11 D50 1 0.14016 -0.13906 0.13904 0.13871 -0.13871 RFO step: Lambda0=2.111279014D-06 Lambda=-6.39787224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516417 RMS(Int)= 0.00002721 Iteration 2 RMS(Cart)= 0.00002706 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86215 0.00020 0.00000 0.00044 0.00041 2.86256 R2 2.62918 0.00026 0.00000 -0.00035 -0.00035 2.62883 R3 2.05520 -0.00006 0.00000 -0.00013 -0.00013 2.05507 R4 4.27596 0.00007 0.00000 0.01258 0.01259 4.28855 R5 2.94377 0.00008 0.00000 0.00081 0.00082 2.94459 R6 2.07610 -0.00041 0.00000 -0.00128 -0.00128 2.07482 R7 2.07034 -0.00018 0.00000 -0.00097 -0.00098 2.06935 R8 2.86215 0.00020 0.00000 0.00044 0.00041 2.86256 R9 2.07610 -0.00041 0.00000 -0.00129 -0.00129 2.07482 R10 2.07034 -0.00018 0.00000 -0.00097 -0.00098 2.06936 R11 2.62918 0.00026 0.00000 -0.00035 -0.00035 2.62883 R12 2.05520 -0.00006 0.00000 -0.00013 -0.00013 2.05507 R13 4.27601 0.00007 0.00000 0.01250 0.01251 4.28852 R14 2.65052 0.00011 0.00000 0.00168 0.00167 2.65219 R15 2.05368 -0.00006 0.00000 -0.00017 -0.00017 2.05350 R16 2.05368 -0.00006 0.00000 -0.00017 -0.00017 2.05350 R17 4.38439 0.00029 0.00000 0.04843 0.04844 4.43282 R18 4.38434 0.00029 0.00000 0.04847 0.04848 4.43282 R19 2.79549 0.00003 0.00000 0.00045 0.00044 2.79594 R20 2.64485 0.00024 0.00000 0.00115 0.00116 2.64601 R21 2.27236 -0.00127 0.00000 -0.00161 -0.00161 2.27075 R22 2.63378 0.00034 0.00000 -0.00006 -0.00007 2.63371 R23 2.04389 -0.00002 0.00000 0.00007 0.00008 2.04397 R24 2.79550 0.00003 0.00000 0.00044 0.00044 2.79593 R25 2.04389 -0.00002 0.00000 0.00007 0.00008 2.04396 R26 2.64485 0.00024 0.00000 0.00116 0.00116 2.64601 R27 2.27236 -0.00127 0.00000 -0.00162 -0.00162 2.27075 A1 2.08866 0.00001 0.00000 -0.00111 -0.00110 2.08756 A2 2.03613 -0.00002 0.00000 -0.00046 -0.00046 2.03566 A3 1.64229 -0.00005 0.00000 0.00326 0.00326 1.64555 A4 2.07627 -0.00005 0.00000 0.00023 0.00023 2.07650 A5 1.72720 0.00017 0.00000 0.00008 0.00008 1.72728 A6 1.72160 0.00001 0.00000 -0.00023 -0.00023 1.72137 A7 1.96865 -0.00002 0.00000 -0.00013 -0.00014 1.96851 A8 1.86904 0.00000 0.00000 -0.00160 -0.00160 1.86744 A9 1.92666 0.00005 0.00000 0.00225 0.00221 1.92887 A10 1.90939 -0.00002 0.00000 -0.00159 -0.00159 1.90779 A11 1.93944 0.00000 0.00000 0.00164 0.00167 1.94111 A12 1.84509 0.00000 0.00000 -0.00080 -0.00079 1.84429 A13 1.96864 -0.00002 0.00000 -0.00013 -0.00014 1.96851 A14 1.90939 -0.00002 0.00000 -0.00159 -0.00159 1.90779 A15 1.93944 0.00000 0.00000 0.00164 0.00167 1.94111 A16 1.86905 0.00000 0.00000 -0.00160 -0.00160 1.86745 A17 1.92666 0.00005 0.00000 0.00225 0.00222 1.92887 A18 1.84509 0.00000 0.00000 -0.00080 -0.00079 1.84429 A19 2.08866 0.00001 0.00000 -0.00111 -0.00110 2.08756 A20 2.03613 -0.00002 0.00000 -0.00046 -0.00047 2.03566 A21 1.64228 -0.00005 0.00000 0.00328 0.00328 1.64556 A22 2.07627 -0.00005 0.00000 0.00023 0.00023 2.07650 A23 1.72720 0.00017 0.00000 0.00009 0.00009 1.72729 A24 1.72160 0.00001 0.00000 -0.00023 -0.00022 1.72137 A25 2.06864 -0.00005 0.00000 -0.00020 -0.00020 2.06844 A26 2.09570 0.00004 0.00000 0.00040 0.00040 2.09611 A27 2.09096 0.00000 0.00000 -0.00056 -0.00056 2.09041 A28 2.06864 -0.00005 0.00000 -0.00020 -0.00020 2.06844 A29 2.09570 0.00004 0.00000 0.00040 0.00041 2.09611 A30 2.09096 0.00000 0.00000 -0.00056 -0.00056 2.09041 A31 1.76291 0.00005 0.00000 -0.00343 -0.00344 1.75947 A32 1.76291 0.00005 0.00000 -0.00342 -0.00343 1.75948 A33 1.87438 0.00021 0.00000 0.00082 0.00082 1.87520 A34 2.28348 -0.00024 0.00000 -0.00127 -0.00128 2.28221 A35 2.12525 0.00003 0.00000 0.00050 0.00050 2.12575 A36 1.71481 -0.00005 0.00000 -0.00680 -0.00683 1.70798 A37 1.87086 -0.00003 0.00000 -0.00084 -0.00084 1.87002 A38 1.55592 0.00014 0.00000 0.00889 0.00891 1.56483 A39 1.87644 -0.00007 0.00000 -0.00014 -0.00014 1.87630 A40 2.09613 0.00007 0.00000 -0.00085 -0.00082 2.09531 A41 2.21144 -0.00003 0.00000 -0.00027 -0.00030 2.21114 A42 1.87086 -0.00003 0.00000 -0.00085 -0.00085 1.87001 A43 1.71484 -0.00005 0.00000 -0.00683 -0.00686 1.70798 A44 1.55592 0.00014 0.00000 0.00888 0.00890 1.56482 A45 1.87644 -0.00007 0.00000 -0.00014 -0.00013 1.87630 A46 2.21144 -0.00003 0.00000 -0.00026 -0.00030 2.21114 A47 2.09611 0.00007 0.00000 -0.00083 -0.00080 2.09531 A48 1.87438 0.00021 0.00000 0.00082 0.00081 1.87520 A49 2.28348 -0.00024 0.00000 -0.00127 -0.00127 2.28221 A50 2.12525 0.00003 0.00000 0.00050 0.00050 2.12575 A51 1.90875 -0.00027 0.00000 -0.00159 -0.00159 1.90716 A52 1.81410 -0.00013 0.00000 -0.01081 -0.01080 1.80329 A53 1.81405 -0.00013 0.00000 -0.01075 -0.01075 1.80330 D1 -0.58156 -0.00011 0.00000 -0.00244 -0.00243 -0.58400 D2 1.51993 -0.00015 0.00000 -0.00556 -0.00556 1.51438 D3 -2.76278 -0.00013 0.00000 -0.00624 -0.00625 -2.76903 D4 2.98834 0.00004 0.00000 0.00077 0.00078 2.98912 D5 -1.19335 0.00000 0.00000 -0.00235 -0.00235 -1.19570 D6 0.80713 0.00002 0.00000 -0.00303 -0.00304 0.80409 D7 1.21160 0.00006 0.00000 -0.00061 -0.00061 1.21099 D8 -2.97009 0.00002 0.00000 -0.00373 -0.00373 -2.97382 D9 -0.96962 0.00004 0.00000 -0.00441 -0.00442 -0.97404 D10 0.61432 0.00011 0.00000 0.00256 0.00255 0.61688 D11 -2.77916 0.00007 0.00000 0.00093 0.00092 -2.77824 D12 -2.96538 -0.00004 0.00000 -0.00090 -0.00091 -2.96629 D13 -0.07568 -0.00008 0.00000 -0.00254 -0.00254 -0.07822 D14 -1.13042 0.00006 0.00000 -0.00105 -0.00106 -1.13148 D15 1.75928 0.00002 0.00000 -0.00269 -0.00269 1.75659 D16 -1.12765 -0.00004 0.00000 0.00087 0.00086 -1.12679 D17 -3.07010 0.00006 0.00000 0.00391 0.00389 -3.06621 D18 1.11333 -0.00003 0.00000 0.00380 0.00378 1.11712 D19 0.98266 -0.00001 0.00000 0.00048 0.00049 0.98315 D20 -0.95978 0.00009 0.00000 0.00352 0.00352 -0.95627 D21 -3.05954 0.00000 0.00000 0.00341 0.00341 -3.05613 D22 3.10007 -0.00001 0.00000 0.00069 0.00069 3.10076 D23 1.15762 0.00009 0.00000 0.00373 0.00372 1.16134 D24 -0.94213 0.00000 0.00000 0.00362 0.00361 -0.93852 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 2.07820 -0.00003 0.00000 -0.00316 -0.00315 2.07504 D27 -2.17426 -0.00005 0.00000 -0.00413 -0.00412 -2.17837 D28 -2.07823 0.00003 0.00000 0.00320 0.00319 -2.07504 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.03072 -0.00002 0.00000 -0.00096 -0.00095 2.02977 D31 2.17422 0.00005 0.00000 0.00417 0.00415 2.17837 D32 -2.03075 0.00002 0.00000 0.00099 0.00098 -2.02977 D33 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D34 0.62221 0.00000 0.00000 0.00354 0.00355 0.62575 D35 -1.57555 -0.00001 0.00000 0.00082 0.00083 -1.57473 D36 2.63777 0.00002 0.00000 0.00233 0.00232 2.64009 D37 0.58159 0.00011 0.00000 0.00241 0.00241 0.58400 D38 -2.98830 -0.00004 0.00000 -0.00083 -0.00083 -2.98913 D39 -1.21156 -0.00006 0.00000 0.00057 0.00057 -1.21100 D40 -1.51991 0.00015 0.00000 0.00554 0.00553 -1.51437 D41 1.19339 0.00000 0.00000 0.00230 0.00230 1.19568 D42 2.97012 -0.00002 0.00000 0.00369 0.00369 2.97381 D43 2.76280 0.00013 0.00000 0.00621 0.00622 2.76903 D44 -0.80709 -0.00002 0.00000 0.00298 0.00299 -0.80410 D45 0.96965 -0.00004 0.00000 0.00437 0.00438 0.97403 D46 1.57548 0.00001 0.00000 -0.00075 -0.00075 1.57473 D47 -0.62227 0.00000 0.00000 -0.00347 -0.00347 -0.62575 D48 -2.63784 -0.00002 0.00000 -0.00225 -0.00225 -2.64008 D49 -0.61432 -0.00011 0.00000 -0.00257 -0.00257 -0.61689 D50 2.77916 -0.00007 0.00000 -0.00093 -0.00093 2.77824 D51 2.96537 0.00004 0.00000 0.00092 0.00092 2.96629 D52 0.07566 0.00008 0.00000 0.00256 0.00256 0.07823 D53 1.13041 -0.00006 0.00000 0.00106 0.00106 1.13148 D54 -1.75929 -0.00002 0.00000 0.00271 0.00271 -1.75659 D55 3.07015 -0.00006 0.00000 -0.00396 -0.00394 3.06621 D56 1.12772 0.00004 0.00000 -0.00093 -0.00092 1.12679 D57 -1.11327 0.00003 0.00000 -0.00386 -0.00384 -1.11711 D58 0.95984 -0.00009 0.00000 -0.00358 -0.00357 0.95627 D59 -0.98259 0.00001 0.00000 -0.00055 -0.00055 -0.98314 D60 3.05961 0.00000 0.00000 -0.00348 -0.00347 3.05614 D61 -1.15757 -0.00009 0.00000 -0.00378 -0.00377 -1.16134 D62 -3.10000 0.00001 0.00000 -0.00075 -0.00075 -3.10075 D63 0.94220 0.00000 0.00000 -0.00368 -0.00367 0.93853 D64 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D65 -2.89041 0.00003 0.00000 0.00150 0.00150 -2.88891 D66 2.89040 -0.00003 0.00000 -0.00148 -0.00148 2.88892 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.32730 -0.00005 0.00000 -0.00617 -0.00615 0.32115 D69 -0.32720 0.00005 0.00000 0.00608 0.00605 -0.32115 D70 -1.84253 0.00005 0.00000 0.00446 0.00446 -1.83807 D71 0.09541 -0.00002 0.00000 0.00083 0.00083 0.09624 D72 2.80313 -0.00009 0.00000 -0.00177 -0.00178 2.80134 D73 1.28654 0.00016 0.00000 0.00925 0.00925 1.29579 D74 -3.05871 0.00008 0.00000 0.00562 0.00562 -3.05309 D75 -0.35099 0.00002 0.00000 0.00302 0.00301 -0.34798 D76 -0.15779 0.00006 0.00000 -0.00121 -0.00121 -0.15900 D77 2.99495 -0.00003 0.00000 -0.00545 -0.00546 2.98948 D78 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D79 1.82880 -0.00010 0.00000 -0.00805 -0.00807 1.82073 D80 -1.78369 -0.00014 0.00000 -0.01100 -0.01101 -1.79470 D81 -1.82884 0.00010 0.00000 0.00808 0.00810 -1.82074 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.67070 -0.00004 0.00000 -0.00295 -0.00295 2.66775 D84 1.78362 0.00014 0.00000 0.01109 0.01110 1.79472 D85 -2.67073 0.00004 0.00000 0.00301 0.00300 -2.66773 D86 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D87 0.64848 -0.00002 0.00000 -0.00555 -0.00549 0.64299 D88 2.37721 0.00000 0.00000 -0.00829 -0.00826 2.36895 D89 -1.28805 -0.00009 0.00000 -0.01145 -0.01141 -1.29946 D90 1.84254 -0.00005 0.00000 -0.00448 -0.00448 1.83806 D91 -1.28652 -0.00016 0.00000 -0.00927 -0.00927 -1.29579 D92 -0.09540 0.00002 0.00000 -0.00083 -0.00083 -0.09623 D93 3.05872 -0.00008 0.00000 -0.00562 -0.00562 3.05309 D94 -2.80310 0.00009 0.00000 0.00173 0.00174 -2.80136 D95 0.35102 -0.00002 0.00000 -0.00306 -0.00305 0.34797 D96 -0.64853 0.00002 0.00000 0.00560 0.00554 -0.64299 D97 1.28800 0.00009 0.00000 0.01148 0.01145 1.29945 D98 -2.37730 0.00000 0.00000 0.00838 0.00835 -2.36895 D99 0.15779 -0.00006 0.00000 0.00121 0.00121 0.15900 D100 -2.99495 0.00003 0.00000 0.00545 0.00546 -2.98948 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.026068 0.001800 NO RMS Displacement 0.005166 0.001200 NO Predicted change in Energy=-3.117160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309515 -1.365817 0.327580 2 6 0 2.420378 -0.779089 -0.518797 3 6 0 2.420368 0.779120 -0.518757 4 6 0 1.309497 1.365789 0.327651 5 6 0 0.898764 0.701693 1.478949 6 6 0 0.898770 -0.701788 1.478910 7 1 0 3.368407 1.142157 -0.100530 8 1 0 3.368421 -1.142135 -0.100587 9 1 0 2.375978 -1.175370 -1.538668 10 1 0 1.158522 -2.440463 0.256985 11 1 0 1.158496 2.440438 0.257119 12 1 0 0.369787 1.241244 2.259917 13 1 0 0.369798 -1.241387 2.259849 14 1 0 2.375960 1.175454 -1.538608 15 6 0 -1.494683 1.141852 -0.258803 16 6 0 -0.343975 0.696869 -1.075453 17 6 0 -0.343974 -0.696829 -1.075493 18 6 0 -1.494678 -1.141863 -0.258869 19 8 0 -2.072933 -0.000022 0.308935 20 1 0 0.056346 1.343124 -1.844868 21 1 0 0.056360 -1.343044 -1.844935 22 8 0 -1.929038 -2.242461 -0.049285 23 8 0 -1.929046 2.242437 -0.049157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514800 0.000000 3 C 2.559499 1.558209 0.000000 4 C 2.731606 2.559498 1.514801 0.000000 5 C 2.401866 2.915306 2.512390 1.391119 0.000000 6 C 1.391117 2.512389 2.915309 2.401868 1.403481 7 H 3.272957 2.182863 1.097947 2.114819 2.964439 8 H 2.114817 1.097947 2.182863 3.272955 3.463212 9 H 2.157891 1.095056 2.205044 3.328365 3.848576 10 H 1.087495 2.225821 3.543973 3.809900 3.381392 11 H 3.809901 3.543973 2.225821 1.087495 2.140926 12 H 3.378429 4.000990 3.484174 2.152259 1.086666 13 H 2.152258 3.484174 4.000992 3.378430 2.159900 14 H 3.328365 2.205045 1.095056 2.157891 3.392964 15 C 3.807332 4.368674 3.940403 2.873587 2.990336 16 C 2.992858 3.182760 2.821040 2.269389 2.840667 17 C 2.269402 2.821049 3.182761 2.992854 3.166297 18 C 2.873600 3.940410 4.368674 3.807325 3.485294 19 O 3.647835 4.634860 4.634856 3.647825 3.269911 20 H 3.691655 3.442513 2.768622 2.508134 3.488389 21 H 2.508135 2.768622 3.442509 3.691647 3.992342 22 O 3.376205 4.612951 5.316737 4.863091 4.358899 23 O 4.863096 5.316734 4.612940 3.376189 3.564478 6 7 8 9 10 6 C 0.000000 7 H 3.463217 0.000000 8 H 2.964438 2.284292 0.000000 9 H 3.392963 2.902428 1.747606 0.000000 10 H 2.140926 4.224520 2.587888 2.511379 0.000000 11 H 3.381392 2.587885 4.224517 4.216773 4.880900 12 H 2.159900 3.817493 4.499364 4.928901 4.264833 13 H 1.086666 4.499369 3.817492 4.296259 2.464007 14 H 3.848577 1.747606 2.902429 2.350823 4.216771 15 C 3.485294 4.865665 5.375073 4.689306 4.487596 16 C 3.166295 3.864005 4.256075 3.334364 3.725015 17 C 2.840672 4.256077 3.864015 2.800298 2.659558 18 C 2.990341 5.375074 4.865674 4.076884 2.998656 19 O 3.269914 5.574981 5.574985 4.958617 4.049784 20 H 3.992348 3.748713 4.493202 3.437624 4.466330 21 H 3.488383 4.493198 3.748715 2.345750 2.614796 22 O 3.564485 6.286587 5.410769 4.678686 3.109024 23 O 4.358898 5.410754 6.286583 5.695022 5.617504 11 12 13 14 15 11 H 0.000000 12 H 2.464007 0.000000 13 H 4.264834 2.482631 0.000000 14 H 2.511382 4.296260 4.928902 0.000000 15 C 2.998643 3.135295 3.936969 4.076875 0.000000 16 C 2.659549 3.454054 3.923078 2.800287 1.479546 17 C 3.725012 3.923078 3.454059 3.334360 2.317728 18 C 4.487590 3.936967 3.135302 4.689300 2.283716 19 O 4.049774 3.363622 3.363627 4.958610 1.400206 20 H 2.614801 4.117995 4.860725 2.345745 2.227511 21 H 4.466326 4.860719 4.117988 3.437618 3.331105 22 O 5.617499 4.770032 3.408650 5.695018 3.418499 23 O 3.109007 3.408642 4.770034 4.678674 1.201628 16 17 18 19 20 16 C 0.000000 17 C 1.393697 0.000000 18 C 2.317728 1.479545 0.000000 19 O 2.321956 2.321956 1.400207 0.000000 20 H 1.081620 2.216664 3.331100 3.313116 0.000000 21 H 2.216667 1.081620 2.227509 3.313118 2.686167 22 O 3.493580 2.440187 1.201628 2.275425 4.474627 23 O 2.440187 3.493580 3.418500 2.275425 2.824026 21 22 23 21 H 0.000000 22 O 2.824024 0.000000 23 O 4.474631 4.484898 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 1.311413 -1.365804 0.298153 2 6 0 2.397154 -0.779103 -0.580237 3 6 0 2.397149 0.779107 -0.580239 4 6 0 1.311403 1.365802 0.298149 5 6 0 0.934375 0.701739 1.460940 6 6 0 0.934377 -0.701742 1.460940 7 1 0 3.356967 1.142152 -0.189812 8 1 0 3.356974 -1.142140 -0.189806 9 1 0 2.323067 -1.175411 -1.598371 10 1 0 1.158425 -2.440451 0.232015 11 1 0 1.158415 2.440449 0.232015 12 1 0 0.428370 1.241313 2.256969 13 1 0 0.428374 -1.241318 2.256969 14 1 0 2.323057 1.175412 -1.598374 15 6 0 -1.508669 1.141858 -0.206375 16 6 0 -0.382236 0.696848 -1.056182 17 6 0 -0.382239 -0.696849 -1.056184 18 6 0 -1.508672 -1.141858 -0.206378 19 8 0 -2.070140 0.000001 0.377995 20 1 0 -0.004493 1.343081 -1.836948 21 1 0 -0.004488 -1.343087 -1.836942 22 8 0 -1.936745 -2.242448 0.015798 23 8 0 -1.936739 2.242450 0.015803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239292 0.8476455 0.6466331 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3375723817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000024 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395229 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0092 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 0.000026291 0.000029227 0.000083982 2 6 0.000024270 0.000068839 0.000017055 3 6 0.000023848 -0.000068900 0.000017020 4 6 0.000026678 -0.000029613 0.000084710 5 6 -0.000042528 -0.000007932 0.000007285 6 6 -0.000042321 0.000008312 0.000007942 7 1 0.000036356 0.000003244 0.000017573 8 1 0.000036208 -0.000003169 0.000017384 9 1 0.000018537 0.000020516 -0.000075263 10 1 -0.000000200 0.000003523 0.000011860 11 1 -0.000000351 -0.000003559 0.000011700 12 1 0.000003848 -0.000001615 -0.000000591 13 1 0.000003809 0.000001692 -0.000000620 14 1 0.000018617 -0.000020621 -0.000075231 15 6 0.000052669 -0.000191514 -0.000115204 16 6 -0.000058480 -0.000015161 0.000015704 17 6 -0.000057860 0.000015120 0.000016097 18 6 0.000052501 0.000191439 -0.000114601 19 8 0.000110317 -0.000000068 -0.000037238 20 1 -0.000053487 0.000010931 -0.000025253 21 1 -0.000053802 -0.000010626 -0.000025748 22 8 -0.000062441 -0.000129049 0.000080682 23 8 -0.000062478 0.000128984 0.000080754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191514 RMS 0.000058590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155053 RMS 0.000027345 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02751 0.00063 0.00167 0.00539 0.00586 Eigenvalues --- 0.00979 0.00990 0.01407 0.01415 0.01491 Eigenvalues --- 0.01504 0.01690 0.02001 0.02160 0.02640 Eigenvalues --- 0.02871 0.02875 0.03231 0.03684 0.03814 Eigenvalues --- 0.03893 0.04030 0.04129 0.04432 0.04569 Eigenvalues --- 0.05127 0.05737 0.06044 0.06964 0.07279 Eigenvalues --- 0.07883 0.09200 0.10665 0.11565 0.11903 Eigenvalues --- 0.12464 0.13132 0.15138 0.16605 0.22669 Eigenvalues --- 0.22991 0.23273 0.24379 0.25506 0.25692 Eigenvalues --- 0.26205 0.27741 0.28356 0.28942 0.29220 Eigenvalues --- 0.31373 0.32591 0.32713 0.32922 0.33057 Eigenvalues --- 0.33350 0.33429 0.34064 0.40298 0.41586 Eigenvalues --- 0.43834 0.80569 0.82149 Eigenvectors required to have negative eigenvalues: R4 R13 D10 D49 D37 1 -0.52206 -0.52201 0.14644 -0.14643 0.13929 D1 D11 D50 D83 D85 1 -0.13929 0.13821 -0.13821 -0.13763 0.13760 RFO step: Lambda0=1.644383131D-07 Lambda=-1.28102255D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073132 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 0.00005 0.00000 0.00019 0.00019 2.86274 R2 2.62883 0.00001 0.00000 0.00022 0.00022 2.62905 R3 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R4 4.28855 0.00005 0.00000 -0.00033 -0.00033 4.28822 R5 2.94459 -0.00008 0.00000 -0.00025 -0.00025 2.94434 R6 2.07482 0.00004 0.00000 0.00013 0.00013 2.07495 R7 2.06935 0.00007 0.00000 0.00020 0.00020 2.06955 R8 2.86256 0.00005 0.00000 0.00019 0.00018 2.86274 R9 2.07482 0.00004 0.00000 0.00013 0.00013 2.07495 R10 2.06936 0.00007 0.00000 0.00020 0.00020 2.06955 R11 2.62883 0.00001 0.00000 0.00022 0.00022 2.62905 R12 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R13 4.28852 0.00005 0.00000 -0.00026 -0.00026 4.28826 R14 2.65219 -0.00003 0.00000 -0.00027 -0.00027 2.65193 R15 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05347 R16 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05347 R17 4.43282 0.00004 0.00000 0.00571 0.00571 4.43854 R18 4.43282 0.00004 0.00000 0.00571 0.00571 4.43853 R19 2.79594 -0.00006 0.00000 -0.00018 -0.00018 2.79575 R20 2.64601 -0.00008 0.00000 -0.00032 -0.00032 2.64568 R21 2.27075 0.00016 0.00000 0.00025 0.00025 2.27100 R22 2.63371 -0.00002 0.00000 0.00034 0.00034 2.63404 R23 2.04397 0.00001 0.00000 0.00006 0.00006 2.04402 R24 2.79593 -0.00006 0.00000 -0.00018 -0.00018 2.79576 R25 2.04396 0.00001 0.00000 0.00006 0.00006 2.04402 R26 2.64601 -0.00008 0.00000 -0.00033 -0.00033 2.64568 R27 2.27075 0.00016 0.00000 0.00025 0.00025 2.27100 A1 2.08756 0.00002 0.00000 0.00001 0.00001 2.08757 A2 2.03566 0.00000 0.00000 -0.00004 -0.00004 2.03562 A3 1.64555 -0.00001 0.00000 0.00064 0.00064 1.64620 A4 2.07650 -0.00002 0.00000 -0.00024 -0.00024 2.07626 A5 1.72728 0.00001 0.00000 -0.00007 -0.00007 1.72722 A6 1.72137 -0.00001 0.00000 0.00008 0.00008 1.72145 A7 1.96851 -0.00001 0.00000 -0.00012 -0.00012 1.96839 A8 1.86744 0.00001 0.00000 0.00000 0.00000 1.86745 A9 1.92887 0.00001 0.00000 0.00028 0.00028 1.92915 A10 1.90779 -0.00001 0.00000 0.00004 0.00004 1.90784 A11 1.94111 -0.00001 0.00000 -0.00026 -0.00026 1.94085 A12 1.84429 0.00001 0.00000 0.00007 0.00007 1.84437 A13 1.96851 -0.00001 0.00000 -0.00011 -0.00011 1.96839 A14 1.90779 -0.00001 0.00000 0.00004 0.00004 1.90784 A15 1.94111 -0.00001 0.00000 -0.00026 -0.00026 1.94085 A16 1.86745 0.00001 0.00000 0.00000 0.00000 1.86745 A17 1.92887 0.00001 0.00000 0.00028 0.00028 1.92915 A18 1.84429 0.00001 0.00000 0.00007 0.00007 1.84437 A19 2.08756 0.00002 0.00000 0.00001 0.00001 2.08757 A20 2.03566 0.00000 0.00000 -0.00004 -0.00004 2.03562 A21 1.64556 -0.00001 0.00000 0.00064 0.00063 1.64619 A22 2.07650 -0.00002 0.00000 -0.00023 -0.00023 2.07627 A23 1.72729 0.00001 0.00000 -0.00008 -0.00008 1.72721 A24 1.72137 -0.00001 0.00000 0.00007 0.00007 1.72145 A25 2.06844 -0.00001 0.00000 -0.00014 -0.00014 2.06830 A26 2.09611 0.00001 0.00000 0.00002 0.00002 2.09613 A27 2.09041 0.00001 0.00000 0.00016 0.00016 2.09057 A28 2.06844 -0.00001 0.00000 -0.00014 -0.00014 2.06830 A29 2.09611 0.00001 0.00000 0.00002 0.00002 2.09613 A30 2.09041 0.00001 0.00000 0.00016 0.00016 2.09057 A31 1.75947 0.00000 0.00000 -0.00031 -0.00031 1.75917 A32 1.75948 0.00000 0.00000 -0.00031 -0.00031 1.75917 A33 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A34 2.28221 0.00006 0.00000 0.00025 0.00025 2.28245 A35 2.12575 -0.00004 0.00000 -0.00018 -0.00018 2.12558 A36 1.70798 -0.00002 0.00000 -0.00064 -0.00064 1.70734 A37 1.87002 -0.00001 0.00000 -0.00012 -0.00012 1.86990 A38 1.56483 0.00002 0.00000 0.00167 0.00167 1.56650 A39 1.87630 0.00000 0.00000 -0.00009 -0.00009 1.87621 A40 2.09531 0.00000 0.00000 -0.00029 -0.00029 2.09502 A41 2.21114 0.00000 0.00000 -0.00016 -0.00016 2.21097 A42 1.87001 -0.00001 0.00000 -0.00010 -0.00010 1.86991 A43 1.70798 -0.00002 0.00000 -0.00063 -0.00063 1.70734 A44 1.56482 0.00002 0.00000 0.00169 0.00169 1.56651 A45 1.87630 0.00000 0.00000 -0.00009 -0.00009 1.87621 A46 2.21114 0.00000 0.00000 -0.00018 -0.00018 2.21096 A47 2.09531 0.00000 0.00000 -0.00029 -0.00029 2.09502 A48 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A49 2.28221 0.00006 0.00000 0.00024 0.00024 2.28245 A50 2.12575 -0.00004 0.00000 -0.00017 -0.00017 2.12558 A51 1.90716 0.00004 0.00000 0.00019 0.00019 1.90735 A52 1.80329 0.00000 0.00000 -0.00185 -0.00185 1.80144 A53 1.80330 0.00000 0.00000 -0.00187 -0.00187 1.80143 D1 -0.58400 0.00001 0.00000 -0.00046 -0.00046 -0.58446 D2 1.51438 0.00000 0.00000 -0.00048 -0.00048 1.51390 D3 -2.76903 0.00002 0.00000 -0.00025 -0.00025 -2.76928 D4 2.98912 0.00000 0.00000 0.00027 0.00027 2.98939 D5 -1.19570 0.00000 0.00000 0.00025 0.00025 -1.19544 D6 0.80409 0.00001 0.00000 0.00048 0.00048 0.80457 D7 1.21099 0.00002 0.00000 -0.00015 -0.00015 1.21084 D8 -2.97382 0.00001 0.00000 -0.00017 -0.00017 -2.97399 D9 -0.97404 0.00003 0.00000 0.00006 0.00006 -0.97398 D10 0.61688 -0.00001 0.00000 0.00048 0.00048 0.61736 D11 -2.77824 0.00000 0.00000 0.00070 0.00070 -2.77754 D12 -2.96629 0.00000 0.00000 -0.00021 -0.00021 -2.96650 D13 -0.07822 0.00000 0.00000 0.00000 0.00000 -0.07821 D14 -1.13148 -0.00001 0.00000 -0.00024 -0.00024 -1.13172 D15 1.75659 0.00000 0.00000 -0.00002 -0.00002 1.75657 D16 -1.12679 -0.00001 0.00000 0.00010 0.00010 -1.12669 D17 -3.06621 0.00000 0.00000 0.00046 0.00046 -3.06574 D18 1.11712 -0.00001 0.00000 0.00054 0.00054 1.11766 D19 0.98315 0.00001 0.00000 0.00024 0.00024 0.98339 D20 -0.95627 0.00002 0.00000 0.00061 0.00061 -0.95566 D21 -3.05613 0.00001 0.00000 0.00068 0.00068 -3.05545 D22 3.10076 -0.00001 0.00000 -0.00001 -0.00001 3.10075 D23 1.16134 0.00000 0.00000 0.00036 0.00036 1.16170 D24 -0.93852 0.00000 0.00000 0.00044 0.00044 -0.93808 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.07504 0.00000 0.00000 -0.00004 -0.00004 2.07500 D27 -2.17837 0.00000 0.00000 -0.00008 -0.00008 -2.17845 D28 -2.07504 0.00000 0.00000 0.00004 0.00004 -2.07500 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02977 0.00000 0.00000 -0.00004 -0.00004 2.02973 D31 2.17837 0.00000 0.00000 0.00008 0.00008 2.17845 D32 -2.02977 0.00000 0.00000 0.00003 0.00003 -2.02973 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.62575 -0.00001 0.00000 -0.00033 -0.00033 0.62542 D35 -1.57473 -0.00001 0.00000 -0.00020 -0.00020 -1.57492 D36 2.64009 0.00000 0.00000 -0.00015 -0.00015 2.63993 D37 0.58400 -0.00001 0.00000 0.00046 0.00046 0.58446 D38 -2.98913 0.00000 0.00000 -0.00024 -0.00024 -2.98937 D39 -1.21100 -0.00002 0.00000 0.00016 0.00016 -1.21083 D40 -1.51437 0.00000 0.00000 0.00047 0.00047 -1.51390 D41 1.19568 0.00001 0.00000 -0.00023 -0.00023 1.19546 D42 2.97381 -0.00001 0.00000 0.00018 0.00018 2.97400 D43 2.76903 -0.00002 0.00000 0.00025 0.00025 2.76927 D44 -0.80410 -0.00001 0.00000 -0.00046 -0.00046 -0.80455 D45 0.97403 -0.00003 0.00000 -0.00005 -0.00005 0.97398 D46 1.57473 0.00001 0.00000 0.00018 0.00018 1.57491 D47 -0.62575 0.00001 0.00000 0.00031 0.00031 -0.62544 D48 -2.64008 0.00000 0.00000 0.00013 0.00013 -2.63995 D49 -0.61689 0.00001 0.00000 -0.00047 -0.00047 -0.61735 D50 2.77824 0.00000 0.00000 -0.00069 -0.00069 2.77754 D51 2.96629 0.00000 0.00000 0.00020 0.00020 2.96649 D52 0.07823 0.00000 0.00000 -0.00002 -0.00002 0.07820 D53 1.13148 0.00001 0.00000 0.00024 0.00024 1.13172 D54 -1.75659 0.00000 0.00000 0.00001 0.00001 -1.75658 D55 3.06621 0.00000 0.00000 -0.00046 -0.00046 3.06575 D56 1.12679 0.00001 0.00000 -0.00009 -0.00009 1.12670 D57 -1.11711 0.00001 0.00000 -0.00054 -0.00054 -1.11765 D58 0.95627 -0.00002 0.00000 -0.00060 -0.00060 0.95567 D59 -0.98314 -0.00001 0.00000 -0.00023 -0.00023 -0.98338 D60 3.05614 -0.00001 0.00000 -0.00068 -0.00068 3.05546 D61 -1.16134 0.00000 0.00000 -0.00035 -0.00035 -1.16169 D62 -3.10075 0.00001 0.00000 0.00001 0.00001 -3.10074 D63 0.93853 0.00000 0.00000 -0.00043 -0.00043 0.93809 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D65 -2.88891 -0.00001 0.00000 -0.00021 -0.00021 -2.88912 D66 2.88892 0.00001 0.00000 0.00019 0.00019 2.88911 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.32115 0.00001 0.00000 -0.00044 -0.00044 0.32072 D69 -0.32115 -0.00001 0.00000 0.00045 0.00044 -0.32070 D70 -1.83807 0.00003 0.00000 0.00081 0.00081 -1.83726 D71 0.09624 0.00001 0.00000 0.00042 0.00042 0.09665 D72 2.80134 0.00001 0.00000 -0.00071 -0.00071 2.80063 D73 1.29579 -0.00001 0.00000 -0.00012 -0.00012 1.29567 D74 -3.05309 -0.00003 0.00000 -0.00051 -0.00051 -3.05360 D75 -0.34798 -0.00002 0.00000 -0.00164 -0.00164 -0.34962 D76 -0.15900 -0.00002 0.00000 -0.00072 -0.00072 -0.15973 D77 2.98948 0.00001 0.00000 0.00010 0.00010 2.98959 D78 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D79 1.82073 -0.00002 0.00000 -0.00079 -0.00079 1.81994 D80 -1.79470 -0.00002 0.00000 -0.00210 -0.00210 -1.79680 D81 -1.82074 0.00002 0.00000 0.00079 0.00079 -1.81995 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.66775 0.00000 0.00000 -0.00130 -0.00130 2.66645 D84 1.79472 0.00002 0.00000 0.00205 0.00205 1.79677 D85 -2.66773 0.00000 0.00000 0.00127 0.00127 -2.66647 D86 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D87 0.64299 0.00001 0.00000 -0.00047 -0.00047 0.64252 D88 2.36895 0.00000 0.00000 -0.00026 -0.00025 2.36869 D89 -1.29946 0.00000 0.00000 -0.00161 -0.00161 -1.30107 D90 1.83806 -0.00003 0.00000 -0.00080 -0.00080 1.83726 D91 -1.29579 0.00001 0.00000 0.00013 0.00013 -1.29566 D92 -0.09623 -0.00001 0.00000 -0.00042 -0.00042 -0.09666 D93 3.05309 0.00003 0.00000 0.00051 0.00051 3.05360 D94 -2.80136 -0.00001 0.00000 0.00075 0.00075 -2.80062 D95 0.34797 0.00002 0.00000 0.00168 0.00168 0.34964 D96 -0.64299 -0.00001 0.00000 0.00046 0.00046 -0.64253 D97 1.29945 0.00000 0.00000 0.00163 0.00163 1.30108 D98 -2.36895 0.00000 0.00000 0.00024 0.00023 -2.36871 D99 0.15900 0.00002 0.00000 0.00073 0.00073 0.15973 D100 -2.98948 -0.00001 0.00000 -0.00010 -0.00010 -2.98959 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-5.582906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309223 -1.365624 0.327149 2 6 0 2.420801 -0.779021 -0.518552 3 6 0 2.420798 0.779057 -0.518503 4 6 0 1.309217 1.365602 0.327235 5 6 0 0.898074 0.701622 1.478592 6 6 0 0.898081 -0.701717 1.478550 7 1 0 3.368577 1.142155 -0.099555 8 1 0 3.368582 -1.142141 -0.099627 9 1 0 2.377176 -1.175068 -1.538658 10 1 0 1.158379 -2.440293 0.256683 11 1 0 1.158360 2.440273 0.256827 12 1 0 0.369082 1.241319 2.259428 13 1 0 0.369094 -1.241464 2.259355 14 1 0 2.377172 1.175168 -1.538585 15 6 0 -1.494192 1.141788 -0.258452 16 6 0 -0.344131 0.696954 -1.075918 17 6 0 -0.344124 -0.696923 -1.075948 18 6 0 -1.494183 -1.141802 -0.258501 19 8 0 -2.071458 -0.000022 0.309991 20 1 0 0.054705 1.343080 -1.846255 21 1 0 0.054706 -1.343007 -1.846323 22 8 0 -1.928441 -2.242404 -0.047972 23 8 0 -1.928460 2.242377 -0.047874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.559372 1.558078 0.000000 4 C 2.731227 2.559372 1.514899 0.000000 5 C 2.401743 2.915405 2.512582 1.391234 0.000000 6 C 1.391235 2.512582 2.915403 2.401743 1.403339 7 H 3.272915 2.182832 1.098017 2.114956 2.964456 8 H 2.114957 1.098017 2.182832 3.272915 3.463185 9 H 2.158257 1.095160 2.204819 3.328228 3.848832 10 H 1.087489 2.225876 3.543844 3.809537 3.381191 11 H 3.809536 3.543844 2.225876 1.087489 2.140880 12 H 3.378420 4.001062 3.484267 2.152364 1.086651 13 H 2.152365 3.484267 4.001060 3.378419 2.159860 14 H 3.328228 2.204819 1.095159 2.158257 3.393424 15 C 3.806465 4.368562 3.940348 2.872668 2.988980 16 C 2.992725 3.183396 2.821752 2.269249 2.840531 17 C 2.269228 2.821744 3.183402 2.992735 3.166173 18 C 2.872659 3.940348 4.368567 3.806471 3.484049 19 O 3.646116 4.633974 4.633975 3.646120 3.267423 20 H 3.692503 3.444491 2.771181 2.509654 3.489605 21 H 2.509643 2.771185 3.444510 3.692522 3.993349 22 O 3.375192 4.612900 5.316625 4.862193 4.357393 23 O 4.862192 5.316621 4.612900 3.375203 3.562769 6 7 8 9 10 6 C 0.000000 7 H 3.463182 0.000000 8 H 2.964455 2.284297 0.000000 9 H 3.393425 2.902313 1.747793 0.000000 10 H 2.140880 4.224431 2.587886 2.511874 0.000000 11 H 3.381191 2.587890 4.224433 4.216631 4.880567 12 H 2.159861 3.817276 4.499225 4.929181 4.264768 13 H 1.086651 4.499221 3.817275 4.296709 2.463911 14 H 3.848832 1.747793 2.902312 2.350236 4.216634 15 C 3.484057 4.865364 5.374768 4.689802 4.486959 16 C 3.166177 3.864672 4.256719 3.335283 3.725008 17 C 2.840520 4.256723 3.864661 2.801464 2.659466 18 C 2.988971 5.374771 4.865360 4.077663 2.997929 19 O 3.267425 5.573713 5.573711 4.958688 4.048408 20 H 3.993345 3.751410 4.495421 3.439413 4.467030 21 H 3.489601 4.495439 3.751409 2.348772 2.616250 22 O 3.562753 6.286199 5.410332 4.679711 3.108123 23 O 4.357407 5.410338 6.286199 5.695602 5.616826 11 12 13 14 15 11 H 0.000000 12 H 2.463912 0.000000 13 H 4.264769 2.482784 0.000000 14 H 2.511871 4.296708 4.929181 0.000000 15 C 2.997934 3.133914 3.935871 4.077660 0.000000 16 C 2.659483 3.453916 3.923035 2.801471 1.479448 17 C 3.725016 3.923031 3.453903 3.335297 2.317717 18 C 4.486960 3.935859 3.133900 4.689814 2.283590 19 O 4.048406 3.361171 3.361174 4.958691 1.400034 20 H 2.616265 4.118958 4.861557 2.348767 2.227267 21 H 4.467046 4.861560 4.118949 3.439441 3.330860 22 O 5.616824 4.768547 3.406509 5.695615 3.418426 23 O 3.108129 3.406532 4.768565 4.679703 1.201760 16 17 18 19 20 16 C 0.000000 17 C 1.393876 0.000000 18 C 2.317717 1.479451 0.000000 19 O 2.321676 2.321676 1.400032 0.000000 20 H 1.081651 2.216765 3.330864 3.312686 0.000000 21 H 2.216762 1.081651 2.227268 3.312684 2.686087 22 O 3.493786 2.440350 1.201760 2.275273 4.474638 23 O 2.440350 3.493786 3.418425 2.275274 2.824156 21 22 23 21 H 0.000000 22 O 2.824156 0.000000 23 O 4.474634 4.484782 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 1.310815 -1.365614 0.298008 2 6 0 2.397615 -0.779036 -0.579324 3 6 0 2.397619 0.779043 -0.579311 4 6 0 1.310822 1.365613 0.298030 5 6 0 0.932957 0.701661 1.460750 6 6 0 0.932957 -0.701678 1.460741 7 1 0 3.357055 1.142146 -0.187801 8 1 0 3.357050 -1.142150 -0.187821 9 1 0 2.324670 -1.175106 -1.597745 10 1 0 1.158003 -2.440284 0.231933 11 1 0 1.158006 2.440282 0.231965 12 1 0 0.426642 1.241378 2.256463 13 1 0 0.426642 -1.241406 2.256447 14 1 0 2.324677 1.175130 -1.597725 15 6 0 -1.508272 1.141797 -0.206788 16 6 0 -0.382197 0.696939 -1.056980 17 6 0 -0.382196 -0.696937 -1.056977 18 6 0 -1.508273 -1.141793 -0.206785 19 8 0 -2.068956 0.000002 0.378047 20 1 0 -0.005677 1.343045 -1.838483 21 1 0 -0.005688 -1.343041 -1.838489 22 8 0 -1.936301 -2.242389 0.016171 23 8 0 -1.936301 2.242393 0.016166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239985 0.8479194 0.6468210 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3888712257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000112 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395763 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0092 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 0.000011519 -0.000001056 0.000020889 2 6 0.000011341 0.000010366 -0.000005972 3 6 0.000011645 -0.000010324 -0.000005822 4 6 0.000011208 0.000001133 0.000020174 5 6 -0.000003548 0.000009326 -0.000015395 6 6 -0.000003698 -0.000009430 -0.000015966 7 1 -0.000006659 0.000000156 -0.000001598 8 1 -0.000006586 -0.000000228 -0.000001492 9 1 -0.000001799 0.000008607 0.000005637 10 1 -0.000001972 -0.000001300 -0.000000655 11 1 -0.000001876 0.000001336 -0.000000536 12 1 -0.000003583 0.000001121 0.000000421 13 1 -0.000003580 -0.000001171 0.000000448 14 1 -0.000001817 -0.000008532 0.000005593 15 6 0.000005634 0.000039292 0.000017399 16 6 -0.000011849 -0.000011091 -0.000013964 17 6 -0.000012241 0.000011138 -0.000014436 18 6 0.000006010 -0.000039262 0.000016904 19 8 -0.000028590 0.000000155 0.000002409 20 1 0.000006143 0.000001911 0.000003664 21 1 0.000006364 -0.000002092 0.000003973 22 8 0.000008922 0.000033350 -0.000010808 23 8 0.000009012 -0.000033408 -0.000010867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039292 RMS 0.000012592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035547 RMS 0.000005002 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02700 0.00063 0.00167 0.00539 0.00547 Eigenvalues --- 0.00968 0.00990 0.01394 0.01415 0.01491 Eigenvalues --- 0.01504 0.01669 0.02001 0.02160 0.02640 Eigenvalues --- 0.02871 0.02876 0.03231 0.03697 0.03814 Eigenvalues --- 0.03923 0.04030 0.04132 0.04432 0.04569 Eigenvalues --- 0.05131 0.05737 0.06044 0.06956 0.07279 Eigenvalues --- 0.07882 0.09208 0.10665 0.11565 0.11902 Eigenvalues --- 0.12464 0.13132 0.15138 0.16605 0.22665 Eigenvalues --- 0.22991 0.23273 0.24378 0.25506 0.25683 Eigenvalues --- 0.26205 0.27741 0.28359 0.28952 0.29220 Eigenvalues --- 0.31388 0.32590 0.32712 0.32922 0.33057 Eigenvalues --- 0.33350 0.33429 0.34061 0.40298 0.41590 Eigenvalues --- 0.43830 0.80569 0.82170 Eigenvectors required to have negative eigenvalues: R13 R4 D49 D10 D37 1 -0.52569 -0.52543 -0.14580 0.14570 0.13867 D1 D50 D11 D85 D83 1 -0.13863 -0.13628 0.13625 0.13386 -0.13373 RFO step: Lambda0=1.039738500D-08 Lambda=-1.99904588D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005904 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 0.00000 0.00000 0.00002 0.00002 2.86277 R2 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62908 R3 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R4 4.28822 0.00000 0.00000 -0.00034 -0.00034 4.28788 R5 2.94434 -0.00001 0.00000 -0.00006 -0.00006 2.94428 R6 2.07495 -0.00001 0.00000 -0.00003 -0.00003 2.07492 R7 2.06955 -0.00001 0.00000 -0.00003 -0.00003 2.06952 R8 2.86274 0.00000 0.00000 0.00003 0.00003 2.86277 R9 2.07495 -0.00001 0.00000 -0.00003 -0.00003 2.07492 R10 2.06955 -0.00001 0.00000 -0.00003 -0.00003 2.06952 R11 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R12 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R13 4.28826 0.00000 0.00000 -0.00041 -0.00041 4.28784 R14 2.65193 0.00001 0.00000 -0.00004 -0.00004 2.65189 R15 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R16 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R17 4.43854 0.00000 0.00000 -0.00020 -0.00020 4.43834 R18 4.43853 0.00000 0.00000 -0.00019 -0.00019 4.43834 R19 2.79575 0.00001 0.00000 0.00003 0.00003 2.79578 R20 2.64568 0.00001 0.00000 0.00004 0.00004 2.64572 R21 2.27100 -0.00004 0.00000 -0.00005 -0.00005 2.27095 R22 2.63404 -0.00001 0.00000 0.00005 0.00005 2.63409 R23 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R24 2.79576 0.00001 0.00000 0.00002 0.00002 2.79578 R25 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R26 2.64568 0.00001 0.00000 0.00005 0.00005 2.64573 R27 2.27100 -0.00004 0.00000 -0.00005 -0.00005 2.27095 A1 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A2 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A3 1.64620 0.00000 0.00000 0.00005 0.00005 1.64625 A4 2.07626 0.00000 0.00000 -0.00001 -0.00001 2.07626 A5 1.72722 0.00000 0.00000 -0.00002 -0.00002 1.72719 A6 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A7 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96839 A8 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A9 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A10 1.90784 0.00000 0.00000 0.00006 0.00006 1.90789 A11 1.94085 0.00000 0.00000 -0.00006 -0.00006 1.94079 A12 1.84437 0.00000 0.00000 0.00003 0.00003 1.84439 A13 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96838 A14 1.90784 0.00000 0.00000 0.00006 0.00006 1.90789 A15 1.94085 0.00000 0.00000 -0.00006 -0.00006 1.94079 A16 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A17 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A18 1.84437 0.00000 0.00000 0.00003 0.00003 1.84439 A19 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A20 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A21 1.64619 0.00000 0.00000 0.00006 0.00006 1.64625 A22 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07625 A23 1.72721 0.00000 0.00000 -0.00001 -0.00001 1.72720 A24 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A25 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A26 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A27 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A28 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A29 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A30 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A31 1.75917 0.00000 0.00000 0.00000 0.00000 1.75917 A32 1.75917 0.00000 0.00000 0.00001 0.00001 1.75917 A33 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A34 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28244 A35 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12557 A36 1.70734 0.00000 0.00000 0.00009 0.00009 1.70743 A37 1.86990 0.00000 0.00000 0.00002 0.00002 1.86992 A38 1.56650 0.00000 0.00000 0.00000 0.00000 1.56650 A39 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A40 2.09502 0.00000 0.00000 -0.00004 -0.00004 2.09498 A41 2.21097 0.00000 0.00000 -0.00001 -0.00001 2.21096 A42 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A43 1.70734 0.00000 0.00000 0.00008 0.00008 1.70742 A44 1.56651 0.00000 0.00000 -0.00001 -0.00001 1.56649 A45 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A46 2.21096 0.00000 0.00000 0.00000 0.00000 2.21097 A47 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09499 A48 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A49 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28244 A50 2.12558 0.00000 0.00000 -0.00002 -0.00002 2.12556 A51 1.90735 -0.00001 0.00000 -0.00001 -0.00001 1.90734 A52 1.80144 0.00000 0.00000 -0.00002 -0.00002 1.80142 A53 1.80143 0.00000 0.00000 0.00001 0.00001 1.80143 D1 -0.58446 0.00000 0.00000 -0.00005 -0.00005 -0.58450 D2 1.51390 0.00000 0.00000 0.00003 0.00003 1.51392 D3 -2.76928 0.00001 0.00000 0.00005 0.00005 -2.76922 D4 2.98939 0.00000 0.00000 0.00000 0.00000 2.98939 D5 -1.19544 0.00000 0.00000 0.00007 0.00007 -1.19537 D6 0.80457 0.00000 0.00000 0.00010 0.00010 0.80467 D7 1.21084 0.00000 0.00000 -0.00004 -0.00004 1.21080 D8 -2.97399 0.00000 0.00000 0.00003 0.00003 -2.97396 D9 -0.97398 0.00000 0.00000 0.00006 0.00006 -0.97392 D10 0.61736 0.00000 0.00000 0.00004 0.00004 0.61740 D11 -2.77754 0.00000 0.00000 0.00003 0.00003 -2.77750 D12 -2.96650 0.00000 0.00000 -0.00001 -0.00001 -2.96651 D13 -0.07821 0.00000 0.00000 -0.00001 -0.00001 -0.07823 D14 -1.13172 0.00000 0.00000 0.00000 0.00000 -1.13172 D15 1.75657 0.00000 0.00000 -0.00001 -0.00001 1.75656 D16 -1.12669 0.00000 0.00000 0.00000 0.00000 -1.12669 D17 -3.06574 0.00000 0.00000 -0.00003 -0.00003 -3.06577 D18 1.11766 0.00000 0.00000 0.00000 0.00000 1.11766 D19 0.98339 0.00000 0.00000 0.00001 0.00001 0.98340 D20 -0.95566 0.00000 0.00000 -0.00002 -0.00002 -0.95568 D21 -3.05545 0.00000 0.00000 0.00001 0.00001 -3.05544 D22 3.10075 0.00000 0.00000 0.00000 0.00000 3.10075 D23 1.16170 0.00000 0.00000 -0.00003 -0.00003 1.16167 D24 -0.93808 0.00000 0.00000 0.00000 0.00000 -0.93808 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.07500 0.00000 0.00000 0.00005 0.00005 2.07505 D27 -2.17845 0.00000 0.00000 0.00008 0.00008 -2.17837 D28 -2.07500 0.00000 0.00000 -0.00005 -0.00005 -2.07505 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02973 0.00000 0.00000 0.00004 0.00004 2.02977 D31 2.17845 0.00000 0.00000 -0.00008 -0.00008 2.17837 D32 -2.02973 0.00000 0.00000 -0.00003 -0.00003 -2.02976 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.62542 0.00000 0.00000 -0.00011 -0.00011 0.62531 D35 -1.57492 0.00000 0.00000 -0.00004 -0.00004 -1.57496 D36 2.63993 0.00000 0.00000 -0.00009 -0.00009 2.63984 D37 0.58446 0.00000 0.00000 0.00005 0.00005 0.58451 D38 -2.98937 0.00000 0.00000 -0.00003 -0.00003 -2.98940 D39 -1.21083 0.00000 0.00000 0.00003 0.00003 -1.21080 D40 -1.51390 0.00000 0.00000 -0.00002 -0.00002 -1.51392 D41 1.19546 0.00000 0.00000 -0.00010 -0.00010 1.19536 D42 2.97400 0.00000 0.00000 -0.00004 -0.00004 2.97395 D43 2.76927 -0.00001 0.00000 -0.00005 -0.00005 2.76922 D44 -0.80455 0.00000 0.00000 -0.00013 -0.00013 -0.80469 D45 0.97398 0.00000 0.00000 -0.00007 -0.00007 0.97391 D46 1.57491 0.00000 0.00000 0.00007 0.00007 1.57498 D47 -0.62544 0.00000 0.00000 0.00014 0.00014 -0.62529 D48 -2.63995 0.00000 0.00000 0.00012 0.00012 -2.63983 D49 -0.61735 0.00000 0.00000 -0.00006 -0.00006 -0.61741 D50 2.77754 0.00000 0.00000 -0.00004 -0.00004 2.77750 D51 2.96649 0.00000 0.00000 0.00002 0.00002 2.96652 D52 0.07820 0.00000 0.00000 0.00004 0.00004 0.07824 D53 1.13172 0.00000 0.00000 0.00001 0.00001 1.13172 D54 -1.75658 0.00000 0.00000 0.00002 0.00002 -1.75655 D55 3.06575 0.00000 0.00000 0.00001 0.00001 3.06576 D56 1.12670 0.00000 0.00000 -0.00003 -0.00003 1.12668 D57 -1.11765 0.00000 0.00000 -0.00002 -0.00002 -1.11767 D58 0.95567 0.00000 0.00000 0.00000 0.00000 0.95568 D59 -0.98338 0.00000 0.00000 -0.00003 -0.00003 -0.98341 D60 3.05546 0.00000 0.00000 -0.00003 -0.00003 3.05543 D61 -1.16169 0.00000 0.00000 0.00002 0.00002 -1.16168 D62 -3.10074 0.00000 0.00000 -0.00002 -0.00002 -3.10076 D63 0.93809 0.00000 0.00000 -0.00002 -0.00002 0.93808 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D65 -2.88912 0.00000 0.00000 0.00002 0.00002 -2.88910 D66 2.88911 0.00000 0.00000 -0.00001 -0.00001 2.88911 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.32072 0.00000 0.00000 0.00007 0.00007 0.32078 D69 -0.32070 0.00000 0.00000 -0.00009 -0.00009 -0.32079 D70 -1.83726 0.00000 0.00000 -0.00019 -0.00019 -1.83744 D71 0.09665 0.00000 0.00000 -0.00013 -0.00013 0.09652 D72 2.80063 0.00000 0.00000 -0.00023 -0.00023 2.80040 D73 1.29567 0.00000 0.00000 -0.00006 -0.00006 1.29562 D74 -3.05360 0.00000 0.00000 0.00000 0.00000 -3.05361 D75 -0.34962 0.00000 0.00000 -0.00010 -0.00010 -0.34973 D76 -0.15973 0.00001 0.00000 0.00023 0.00023 -0.15950 D77 2.98959 0.00000 0.00000 0.00011 0.00011 2.98970 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D79 1.81994 0.00000 0.00000 0.00010 0.00010 1.82004 D80 -1.79680 0.00000 0.00000 0.00003 0.00003 -1.79677 D81 -1.81995 0.00000 0.00000 -0.00009 -0.00009 -1.82004 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.66645 0.00000 0.00000 -0.00008 -0.00008 2.66637 D84 1.79677 0.00000 0.00000 0.00002 0.00002 1.79679 D85 -2.66647 0.00000 0.00000 0.00011 0.00011 -2.66635 D86 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D87 0.64252 0.00000 0.00000 0.00007 0.00007 0.64259 D88 2.36869 0.00000 0.00000 0.00016 0.00016 2.36886 D89 -1.30107 0.00000 0.00000 0.00004 0.00004 -1.30103 D90 1.83726 0.00000 0.00000 0.00017 0.00017 1.83744 D91 -1.29566 0.00000 0.00000 0.00004 0.00004 -1.29562 D92 -0.09666 0.00000 0.00000 0.00014 0.00014 -0.09652 D93 3.05360 0.00000 0.00000 0.00001 0.00001 3.05361 D94 -2.80062 0.00000 0.00000 0.00020 0.00020 -2.80042 D95 0.34964 0.00000 0.00000 0.00006 0.00006 0.34971 D96 -0.64253 0.00000 0.00000 -0.00005 -0.00005 -0.64258 D97 1.30108 0.00000 0.00000 -0.00006 -0.00006 1.30102 D98 -2.36871 0.00000 0.00000 -0.00013 -0.00013 -2.36884 D99 0.15973 -0.00001 0.00000 -0.00023 -0.00023 0.15950 D100 -2.98959 0.00000 0.00000 -0.00011 -0.00011 -2.98970 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-4.796522D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2692 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5581 -DE/DX = 0.0 ! ! R6 R(2,8) 1.098 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,7) 1.098 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(4,16) 2.2692 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4033 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0867 -DE/DX = 0.0 ! ! R17 R(9,21) 2.3488 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2018 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6089 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.6323 -DE/DX = 0.0 ! ! A3 A(2,1,17) 94.3202 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.9612 -DE/DX = 0.0 ! ! A5 A(6,1,17) 98.9622 -DE/DX = 0.0 ! ! A6 A(10,1,17) 98.6316 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7806 -DE/DX = 0.0 ! ! A8 A(1,2,8) 106.9969 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.5323 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.311 -DE/DX = 0.0 ! ! A11 A(3,2,9) 111.2024 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.6744 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7806 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.311 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.2024 -DE/DX = 0.0 ! ! A16 A(4,3,7) 106.9968 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.5324 -DE/DX = 0.0 ! ! A18 A(7,3,14) 105.6744 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.609 -DE/DX = 0.0 ! ! A20 A(3,4,11) 116.6324 -DE/DX = 0.0 ! ! A21 A(3,4,16) 94.3198 -DE/DX = 0.0 ! ! A22 A(5,4,11) 118.9614 -DE/DX = 0.0 ! ! A23 A(5,4,16) 98.9619 -DE/DX = 0.0 ! ! A24 A(11,4,16) 98.6316 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5049 -DE/DX = 0.0 ! ! A26 A(4,5,12) 120.0995 -DE/DX = 0.0 ! ! A27 A(6,5,12) 119.7809 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5049 -DE/DX = 0.0 ! ! A29 A(1,6,13) 120.0995 -DE/DX = 0.0 ! ! A30 A(5,6,13) 119.7809 -DE/DX = 0.0 ! ! A31 A(2,9,21) 100.7928 -DE/DX = 0.0 ! ! A32 A(3,14,20) 100.7928 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.4365 -DE/DX = 0.0 ! ! A34 A(16,15,23) 130.7749 -DE/DX = 0.0 ! ! A35 A(19,15,23) 121.7867 -DE/DX = 0.0 ! ! A36 A(4,16,15) 97.8233 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.1375 -DE/DX = 0.0 ! ! A38 A(4,16,20) 89.7538 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4992 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.0359 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.6793 -DE/DX = 0.0 ! ! A42 A(1,17,16) 107.138 -DE/DX = 0.0 ! ! A43 A(1,17,18) 97.8236 -DE/DX = 0.0 ! ! A44 A(1,17,21) 89.7542 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.499 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.6789 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.0358 -DE/DX = 0.0 ! ! A48 A(17,18,19) 107.4366 -DE/DX = 0.0 ! ! A49 A(17,18,22) 130.7748 -DE/DX = 0.0 ! ! A50 A(19,18,22) 121.7868 -DE/DX = 0.0 ! ! A51 A(15,19,18) 109.2833 -DE/DX = 0.0 ! ! A52 A(14,20,16) 103.215 -DE/DX = 0.0 ! ! A53 A(9,21,17) 103.2142 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.487 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 86.74 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -158.6678 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 171.2792 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -68.4938 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 46.0984 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 69.3761 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -170.3969 -DE/DX = 0.0 ! ! D9 D(17,1,2,9) -55.8047 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 35.3722 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -159.1412 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -169.968 -DE/DX = 0.0 ! ! D13 D(10,1,6,13) -4.4814 -DE/DX = 0.0 ! ! D14 D(17,1,6,5) -64.8426 -DE/DX = 0.0 ! ! D15 D(17,1,6,13) 100.6439 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -64.5547 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -175.6542 -DE/DX = 0.0 ! ! D18 D(2,1,17,21) 64.0371 -DE/DX = 0.0 ! ! D19 D(6,1,17,16) 56.344 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -54.7555 -DE/DX = 0.0 ! ! D21 D(6,1,17,21) -175.0642 -DE/DX = 0.0 ! ! D22 D(10,1,17,16) 177.66 -DE/DX = 0.0 ! ! D23 D(10,1,17,18) 66.5606 -DE/DX = 0.0 ! ! D24 D(10,1,17,21) -53.7481 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 118.8889 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -124.816 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -118.8889 -DE/DX = 0.0 ! ! D29 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 116.2951 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 124.816 -DE/DX = 0.0 ! ! D32 D(9,2,3,7) -116.2952 -DE/DX = 0.0 ! ! D33 D(9,2,3,14) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,2,9,21) 35.8339 -DE/DX = 0.0 ! ! D35 D(3,2,9,21) -90.2364 -DE/DX = 0.0 ! ! D36 D(8,2,9,21) 151.2571 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 33.4868 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) -171.2785 -DE/DX = 0.0 ! ! D39 D(2,3,4,16) -69.3757 -DE/DX = 0.0 ! ! D40 D(7,3,4,5) -86.7401 -DE/DX = 0.0 ! ! D41 D(7,3,4,11) 68.4946 -DE/DX = 0.0 ! ! D42 D(7,3,4,16) 170.3974 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) 158.6677 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -46.0976 -DE/DX = 0.0 ! ! D45 D(14,3,4,16) 55.8052 -DE/DX = 0.0 ! ! D46 D(2,3,14,20) 90.2354 -DE/DX = 0.0 ! ! D47 D(4,3,14,20) -35.8349 -DE/DX = 0.0 ! ! D48 D(7,3,14,20) -151.258 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -35.3716 -DE/DX = 0.0 ! ! D50 D(3,4,5,12) 159.1415 -DE/DX = 0.0 ! ! D51 D(11,4,5,6) 169.9676 -DE/DX = 0.0 ! ! D52 D(11,4,5,12) 4.4807 -DE/DX = 0.0 ! ! D53 D(16,4,5,6) 64.8425 -DE/DX = 0.0 ! ! D54 D(16,4,5,12) -100.6444 -DE/DX = 0.0 ! ! D55 D(3,4,16,15) 175.6548 -DE/DX = 0.0 ! ! D56 D(3,4,16,17) 64.5554 -DE/DX = 0.0 ! ! D57 D(3,4,16,20) -64.0365 -DE/DX = 0.0 ! ! D58 D(5,4,16,15) 54.756 -DE/DX = 0.0 ! ! D59 D(5,4,16,17) -56.3433 -DE/DX = 0.0 ! ! D60 D(5,4,16,20) 175.0648 -DE/DX = 0.0 ! ! D61 D(11,4,16,15) -66.56 -DE/DX = 0.0 ! ! D62 D(11,4,16,17) -177.6594 -DE/DX = 0.0 ! ! D63 D(11,4,16,20) 53.7487 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D65 D(4,5,6,13) -165.5344 -DE/DX = 0.0 ! ! D66 D(12,5,6,1) 165.534 -DE/DX = 0.0 ! ! D67 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D68 D(2,9,21,17) 18.3757 -DE/DX = 0.0 ! ! D69 D(3,14,20,16) -18.3749 -DE/DX = 0.0 ! ! D70 D(19,15,16,4) -105.267 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 5.5378 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 160.4645 -DE/DX = 0.0 ! ! D73 D(23,15,16,4) 74.2366 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -174.9586 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) -20.032 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -9.1516 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) 171.2907 -DE/DX = 0.0 ! ! D78 D(4,16,17,1) -0.0004 -DE/DX = 0.0 ! ! D79 D(4,16,17,18) 104.275 -DE/DX = 0.0 ! ! D80 D(4,16,17,21) -102.9489 -DE/DX = 0.0 ! ! D81 D(15,16,17,1) -104.2753 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 152.7762 -DE/DX = 0.0 ! ! D84 D(20,16,17,1) 102.9473 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -152.7773 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0012 -DE/DX = 0.0 ! ! D87 D(4,16,20,14) 36.8138 -DE/DX = 0.0 ! ! D88 D(15,16,20,14) 135.7161 -DE/DX = 0.0 ! ! D89 D(17,16,20,14) -74.5458 -DE/DX = 0.0 ! ! D90 D(1,17,18,19) 105.2674 -DE/DX = 0.0 ! ! D91 D(1,17,18,22) -74.2361 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -5.538 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 174.9585 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -160.4634 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) 20.0331 -DE/DX = 0.0 ! ! D96 D(1,17,21,9) -36.8143 -DE/DX = 0.0 ! ! D97 D(16,17,21,9) 74.5462 -DE/DX = 0.0 ! ! D98 D(18,17,21,9) -135.7172 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 9.1516 -DE/DX = 0.0 ! ! D100 D(22,18,19,15) -171.2907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309223 -1.365624 0.327149 2 6 0 2.420801 -0.779021 -0.518552 3 6 0 2.420798 0.779057 -0.518503 4 6 0 1.309217 1.365602 0.327235 5 6 0 0.898074 0.701622 1.478592 6 6 0 0.898081 -0.701717 1.478550 7 1 0 3.368577 1.142155 -0.099555 8 1 0 3.368582 -1.142141 -0.099627 9 1 0 2.377176 -1.175068 -1.538658 10 1 0 1.158379 -2.440293 0.256683 11 1 0 1.158360 2.440273 0.256827 12 1 0 0.369082 1.241319 2.259428 13 1 0 0.369094 -1.241464 2.259355 14 1 0 2.377172 1.175168 -1.538585 15 6 0 -1.494192 1.141788 -0.258452 16 6 0 -0.344131 0.696954 -1.075918 17 6 0 -0.344124 -0.696923 -1.075948 18 6 0 -1.494183 -1.141802 -0.258501 19 8 0 -2.071458 -0.000022 0.309991 20 1 0 0.054705 1.343080 -1.846255 21 1 0 0.054706 -1.343007 -1.846323 22 8 0 -1.928441 -2.242404 -0.047972 23 8 0 -1.928460 2.242377 -0.047874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.559372 1.558078 0.000000 4 C 2.731227 2.559372 1.514899 0.000000 5 C 2.401743 2.915405 2.512582 1.391234 0.000000 6 C 1.391235 2.512582 2.915403 2.401743 1.403339 7 H 3.272915 2.182832 1.098017 2.114956 2.964456 8 H 2.114957 1.098017 2.182832 3.272915 3.463185 9 H 2.158257 1.095160 2.204819 3.328228 3.848832 10 H 1.087489 2.225876 3.543844 3.809537 3.381191 11 H 3.809536 3.543844 2.225876 1.087489 2.140880 12 H 3.378420 4.001062 3.484267 2.152364 1.086651 13 H 2.152365 3.484267 4.001060 3.378419 2.159860 14 H 3.328228 2.204819 1.095159 2.158257 3.393424 15 C 3.806465 4.368562 3.940348 2.872668 2.988980 16 C 2.992725 3.183396 2.821752 2.269249 2.840531 17 C 2.269228 2.821744 3.183402 2.992735 3.166173 18 C 2.872659 3.940348 4.368567 3.806471 3.484049 19 O 3.646116 4.633974 4.633975 3.646120 3.267423 20 H 3.692503 3.444491 2.771181 2.509654 3.489605 21 H 2.509643 2.771185 3.444510 3.692522 3.993349 22 O 3.375192 4.612900 5.316625 4.862193 4.357393 23 O 4.862192 5.316621 4.612900 3.375203 3.562769 6 7 8 9 10 6 C 0.000000 7 H 3.463182 0.000000 8 H 2.964455 2.284297 0.000000 9 H 3.393425 2.902313 1.747793 0.000000 10 H 2.140880 4.224431 2.587886 2.511874 0.000000 11 H 3.381191 2.587890 4.224433 4.216631 4.880567 12 H 2.159861 3.817276 4.499225 4.929181 4.264768 13 H 1.086651 4.499221 3.817275 4.296709 2.463911 14 H 3.848832 1.747793 2.902312 2.350236 4.216634 15 C 3.484057 4.865364 5.374768 4.689802 4.486959 16 C 3.166177 3.864672 4.256719 3.335283 3.725008 17 C 2.840520 4.256723 3.864661 2.801464 2.659466 18 C 2.988971 5.374771 4.865360 4.077663 2.997929 19 O 3.267425 5.573713 5.573711 4.958688 4.048408 20 H 3.993345 3.751410 4.495421 3.439413 4.467030 21 H 3.489601 4.495439 3.751409 2.348772 2.616250 22 O 3.562753 6.286199 5.410332 4.679711 3.108123 23 O 4.357407 5.410338 6.286199 5.695602 5.616826 11 12 13 14 15 11 H 0.000000 12 H 2.463912 0.000000 13 H 4.264769 2.482784 0.000000 14 H 2.511871 4.296708 4.929181 0.000000 15 C 2.997934 3.133914 3.935871 4.077660 0.000000 16 C 2.659483 3.453916 3.923035 2.801471 1.479448 17 C 3.725016 3.923031 3.453903 3.335297 2.317717 18 C 4.486960 3.935859 3.133900 4.689814 2.283590 19 O 4.048406 3.361171 3.361174 4.958691 1.400034 20 H 2.616265 4.118958 4.861557 2.348767 2.227267 21 H 4.467046 4.861560 4.118949 3.439441 3.330860 22 O 5.616824 4.768547 3.406509 5.695615 3.418426 23 O 3.108129 3.406532 4.768565 4.679703 1.201760 16 17 18 19 20 16 C 0.000000 17 C 1.393876 0.000000 18 C 2.317717 1.479451 0.000000 19 O 2.321676 2.321676 1.400032 0.000000 20 H 1.081651 2.216765 3.330864 3.312686 0.000000 21 H 2.216762 1.081651 2.227268 3.312684 2.686087 22 O 3.493786 2.440350 1.201760 2.275273 4.474638 23 O 2.440350 3.493786 3.418425 2.275274 2.824156 21 22 23 21 H 0.000000 22 O 2.824156 0.000000 23 O 4.474634 4.484782 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 1.310815 -1.365614 0.298008 2 6 0 2.397615 -0.779036 -0.579324 3 6 0 2.397619 0.779043 -0.579311 4 6 0 1.310822 1.365613 0.298030 5 6 0 0.932957 0.701661 1.460750 6 6 0 0.932957 -0.701678 1.460741 7 1 0 3.357055 1.142146 -0.187801 8 1 0 3.357050 -1.142150 -0.187821 9 1 0 2.324670 -1.175106 -1.597745 10 1 0 1.158003 -2.440284 0.231933 11 1 0 1.158006 2.440282 0.231965 12 1 0 0.426642 1.241378 2.256463 13 1 0 0.426642 -1.241406 2.256447 14 1 0 2.324677 1.175130 -1.597725 15 6 0 -1.508272 1.141797 -0.206788 16 6 0 -0.382197 0.696939 -1.056980 17 6 0 -0.382196 -0.696937 -1.056977 18 6 0 -1.508273 -1.141793 -0.206785 19 8 0 -2.068956 0.000002 0.378047 20 1 0 -0.005677 1.343045 -1.838483 21 1 0 -0.005688 -1.343041 -1.838489 22 8 0 -1.936301 -2.242389 0.016171 23 8 0 -1.936301 2.242393 0.016166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239985 0.8479194 0.6468210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20127 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23145 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20984 -10.20932 -1.12094 -1.05650 Alpha occ. eigenvalues -- -1.01833 -0.87274 -0.81559 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62292 -0.61480 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50384 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38853 -0.38175 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34488 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26658 -0.24223 Alpha virt. eigenvalues -- -0.06777 -0.05264 0.01828 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10575 0.12017 0.13759 Alpha virt. eigenvalues -- 0.14172 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27661 0.30575 0.32445 0.38996 Alpha virt. eigenvalues -- 0.39926 0.42231 0.44301 0.45572 0.46120 Alpha virt. eigenvalues -- 0.48471 0.49907 0.52367 0.54084 0.54213 Alpha virt. eigenvalues -- 0.55882 0.56262 0.57120 0.59321 0.61795 Alpha virt. eigenvalues -- 0.62009 0.63284 0.64369 0.65597 0.67821 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72977 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77516 0.78683 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86569 0.87615 0.89295 0.90768 0.92062 Alpha virt. eigenvalues -- 0.94365 0.94387 0.97266 0.99765 1.03091 Alpha virt. eigenvalues -- 1.04348 1.04437 1.07570 1.07802 1.08164 Alpha virt. eigenvalues -- 1.14987 1.15949 1.18245 1.19672 1.23772 Alpha virt. eigenvalues -- 1.24274 1.31776 1.35117 1.35612 1.37409 Alpha virt. eigenvalues -- 1.38487 1.40375 1.43684 1.45289 1.48604 Alpha virt. eigenvalues -- 1.50192 1.51633 1.52380 1.61575 1.63355 Alpha virt. eigenvalues -- 1.69149 1.71397 1.72031 1.73000 1.76318 Alpha virt. eigenvalues -- 1.77760 1.77916 1.79647 1.80460 1.82043 Alpha virt. eigenvalues -- 1.82443 1.84884 1.86000 1.86507 1.89833 Alpha virt. eigenvalues -- 1.92878 1.95326 1.96031 1.98622 2.01085 Alpha virt. eigenvalues -- 2.04069 2.05353 2.07169 2.08644 2.08798 Alpha virt. eigenvalues -- 2.13531 2.14460 2.22493 2.22561 2.26004 Alpha virt. eigenvalues -- 2.26709 2.29472 2.29544 2.31461 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38753 2.41448 2.42279 2.46734 Alpha virt. eigenvalues -- 2.52131 2.57986 2.58166 2.62364 2.64354 Alpha virt. eigenvalues -- 2.65800 2.67076 2.67367 2.69234 2.69764 Alpha virt. eigenvalues -- 2.72647 2.81365 2.83421 2.89753 2.92093 Alpha virt. eigenvalues -- 2.99344 3.03272 3.08490 3.14581 3.23704 Alpha virt. eigenvalues -- 4.03913 4.09595 4.10942 4.17768 4.30240 Alpha virt. eigenvalues -- 4.34200 4.40749 4.41732 4.50943 4.54863 Alpha virt. eigenvalues -- 4.55467 4.74078 4.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989123 0.372834 -0.031944 -0.021631 -0.042792 0.546637 2 C 0.372834 5.061453 0.327479 -0.031944 -0.028381 -0.031219 3 C -0.031944 0.327479 5.061453 0.372834 -0.031219 -0.028381 4 C -0.021631 -0.031944 0.372834 4.989119 0.546639 -0.042791 5 C -0.042792 -0.028381 -0.031219 0.546639 4.896158 0.512033 6 C 0.546637 -0.031219 -0.028381 -0.042791 0.512033 4.896161 7 H 0.001682 -0.032122 0.375154 -0.035592 -0.005813 0.001668 8 H -0.035592 0.375154 -0.032122 0.001682 0.001668 -0.005813 9 H -0.033844 0.364430 -0.029474 0.001400 0.000743 0.003594 10 H 0.364716 -0.045657 0.004713 0.000226 0.006670 -0.038226 11 H 0.000226 0.004713 -0.045657 0.364716 -0.038226 0.006670 12 H 0.005498 -0.000087 0.005057 -0.047000 0.372210 -0.045376 13 H -0.047000 0.005057 -0.000087 0.005498 -0.045376 0.372210 14 H 0.001400 -0.029474 0.364430 -0.033844 0.003594 0.000743 15 C 0.000233 0.000133 0.000739 -0.005495 -0.002573 -0.000918 16 C -0.018671 -0.010338 -0.012706 0.100401 -0.003707 -0.029977 17 C 0.100403 -0.012707 -0.010338 -0.018670 -0.029976 -0.003708 18 C -0.005495 0.000739 0.000133 0.000233 -0.000918 -0.002573 19 O -0.002035 -0.000007 -0.000007 -0.002035 0.003601 0.003601 20 H 0.000940 -0.000388 -0.003127 -0.009847 0.000291 0.000616 21 H -0.009847 -0.003127 -0.000388 0.000940 0.000616 0.000291 22 O -0.002602 0.000089 0.000000 0.000023 0.000145 -0.002287 23 O 0.000023 0.000000 0.000089 -0.002602 -0.002287 0.000145 7 8 9 10 11 12 1 C 0.001682 -0.035592 -0.033844 0.364716 0.000226 0.005498 2 C -0.032122 0.375154 0.364430 -0.045657 0.004713 -0.000087 3 C 0.375154 -0.032122 -0.029474 0.004713 -0.045657 0.005057 4 C -0.035592 0.001682 0.001400 0.000226 0.364716 -0.047000 5 C -0.005813 0.001668 0.000743 0.006670 -0.038226 0.372210 6 C 0.001668 -0.005813 0.003594 -0.038226 0.006670 -0.045376 7 H 0.570715 -0.011447 0.004234 -0.000094 -0.000719 -0.000088 8 H -0.011447 0.570714 -0.037951 -0.000719 -0.000094 -0.000002 9 H 0.004234 -0.037951 0.587123 -0.001299 -0.000143 0.000012 10 H -0.000094 -0.000719 -0.001299 0.559468 -0.000004 -0.000121 11 H -0.000719 -0.000094 -0.000143 -0.000004 0.559467 -0.006577 12 H -0.000088 -0.000002 0.000012 -0.000121 -0.006577 0.557543 13 H -0.000002 -0.000088 -0.000151 -0.006577 -0.000121 -0.006162 14 H -0.037951 0.004234 -0.009553 -0.000143 -0.001299 -0.000151 15 C -0.000028 0.000002 -0.000019 -0.000021 -0.000207 0.001553 16 C 0.002096 0.000186 0.001200 0.001413 -0.013613 0.000664 17 C 0.000186 0.002096 -0.005197 -0.013614 0.001413 -0.000076 18 C 0.000002 -0.000028 0.000255 -0.000207 -0.000021 -0.000066 19 O 0.000000 0.000000 0.000000 0.000071 0.000071 -0.000308 20 H 0.000061 0.000014 -0.000242 -0.000042 -0.000241 -0.000073 21 H 0.000014 0.000061 0.004547 -0.000241 -0.000042 0.000007 22 O 0.000000 -0.000001 0.000004 0.002781 0.000000 0.000002 23 O -0.000001 0.000000 0.000000 0.000000 0.002781 0.000302 13 14 15 16 17 18 1 C -0.047000 0.001400 0.000233 -0.018671 0.100403 -0.005495 2 C 0.005057 -0.029474 0.000133 -0.010338 -0.012707 0.000739 3 C -0.000087 0.364430 0.000739 -0.012706 -0.010338 0.000133 4 C 0.005498 -0.033844 -0.005495 0.100401 -0.018670 0.000233 5 C -0.045376 0.003594 -0.002573 -0.003707 -0.029976 -0.000918 6 C 0.372210 0.000743 -0.000918 -0.029977 -0.003708 -0.002573 7 H -0.000002 -0.037951 -0.000028 0.002096 0.000186 0.000002 8 H -0.000088 0.004234 0.000002 0.000186 0.002096 -0.000028 9 H -0.000151 -0.009553 -0.000019 0.001200 -0.005197 0.000255 10 H -0.006577 -0.000143 -0.000021 0.001413 -0.013614 -0.000207 11 H -0.000121 -0.001299 -0.000207 -0.013613 0.001413 -0.000021 12 H -0.006162 -0.000151 0.001553 0.000664 -0.000076 -0.000066 13 H 0.557543 0.000012 -0.000066 -0.000076 0.000664 0.001553 14 H 0.000012 0.587122 0.000255 -0.005197 0.001200 -0.000019 15 C -0.000066 0.000255 4.305801 0.325400 -0.030402 -0.025505 16 C -0.000076 -0.005197 0.325400 5.396892 0.368632 -0.030402 17 C 0.000664 0.001200 -0.030402 0.368632 5.396896 0.325398 18 C 0.001553 -0.000019 -0.025505 -0.030402 0.325398 4.305802 19 O -0.000308 0.000000 0.215462 -0.099418 -0.099419 0.215463 20 H 0.000007 0.004547 -0.026625 0.356143 -0.030394 0.003713 21 H -0.000073 -0.000242 0.003713 -0.030394 0.356143 -0.026624 22 O 0.000302 0.000000 0.000060 0.003665 -0.074190 0.610114 23 O 0.000002 0.000004 0.610114 -0.074190 0.003665 0.000060 19 20 21 22 23 1 C -0.002035 0.000940 -0.009847 -0.002602 0.000023 2 C -0.000007 -0.000388 -0.003127 0.000089 0.000000 3 C -0.000007 -0.003127 -0.000388 0.000000 0.000089 4 C -0.002035 -0.009847 0.000940 0.000023 -0.002602 5 C 0.003601 0.000291 0.000616 0.000145 -0.002287 6 C 0.003601 0.000616 0.000291 -0.002287 0.000145 7 H 0.000000 0.000061 0.000014 0.000000 -0.000001 8 H 0.000000 0.000014 0.000061 -0.000001 0.000000 9 H 0.000000 -0.000242 0.004547 0.000004 0.000000 10 H 0.000071 -0.000042 -0.000241 0.002781 0.000000 11 H 0.000071 -0.000241 -0.000042 0.000000 0.002781 12 H -0.000308 -0.000073 0.000007 0.000002 0.000302 13 H -0.000308 0.000007 -0.000073 0.000302 0.000002 14 H 0.000000 0.004547 -0.000242 0.000000 0.000004 15 C 0.215462 -0.026625 0.003713 0.000060 0.610114 16 C -0.099418 0.356143 -0.030394 0.003665 -0.074190 17 C -0.099419 -0.030394 0.356143 -0.074190 0.003665 18 C 0.215463 0.003713 -0.026624 0.610114 0.000060 19 O 8.360832 0.002655 0.002655 -0.065068 -0.065068 20 H 0.002655 0.527655 -0.002599 -0.000034 0.000416 21 H 0.002655 -0.002599 0.527655 0.000416 -0.000034 22 O -0.065068 -0.000034 0.000416 7.984717 -0.000027 23 O -0.065068 0.000416 -0.000034 -0.000027 7.984716 Mulliken charges: 1 1 C -0.132261 2 C -0.286630 3 C -0.286631 4 C -0.132260 5 C -0.113098 6 C -0.113098 7 H 0.168048 8 H 0.168048 9 H 0.150332 10 H 0.166907 11 H 0.166907 12 H 0.163238 13 H 0.163238 14 H 0.150332 15 C 0.628391 16 C -0.228003 17 C -0.228006 18 C 0.628393 19 O -0.470739 20 H 0.176554 21 H 0.176555 22 O -0.458109 23 O -0.458109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034646 2 C 0.031750 3 C 0.031749 4 C 0.034648 5 C 0.050140 6 C 0.050141 15 C 0.628391 16 C -0.051450 17 C -0.051452 18 C 0.628393 19 O -0.470739 22 O -0.458109 23 O -0.458109 Electronic spatial extent (au): = 1919.6978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9137 Y= 0.0000 Z= -1.5529 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1646 YY= -82.0846 ZZ= -69.1618 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6942 YY= -4.6143 ZZ= 8.3085 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7874 YYY= 0.0000 ZZZ= 1.7496 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5757 XZZ= -7.9233 YZZ= 0.0000 YYZ= -1.0106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3232 YYYY= -846.9686 ZZZZ= -371.7644 XXXY= 0.0001 XXXZ= 3.5659 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -14.3874 ZZZY= 0.0000 XXYY= -393.3976 XXZZ= -282.7564 YYZZ= -183.2125 XXYZ= 0.0001 YYXZ= -1.2219 ZZXY= 0.0001 N-N= 8.133888712257D+02 E-N=-3.054149335724D+03 KE= 6.071005734211D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C10H10O3|SH2313|20- Oct-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,1.3092226487 ,-1.3656243554,0.3271491576|C,2.4208013584,-0.7790213288,-0.5185515665 |C,2.4207976632,0.7790569808,-0.5185027419|C,1.3092172536,1.365602481, 0.3272345144|C,0.8980743451,0.7016223726,1.4785915231|C,0.8980808343,- 0.7017165225,1.478550112|H,3.3685765855,1.1421552676,-0.0995551038|H,3 .3685819617,-1.14214135,-0.0996274974|H,2.3771763713,-1.1750683111,-1. 5386584563|H,1.1583789477,-2.4402934411,0.2566825827|H,1.1583599063,2. 4402734129,0.2568266606|H,0.3690824521,1.2413194001,2.2594276496|H,0.3 690943445,-1.2414642756,2.2593547191|H,2.3771720156,1.1751676633,-1.53 85846772|C,-1.4941916734,1.1417883926,-0.2584520079|C,-0.3441311944,0. 6969537644,-1.0759181374|C,-0.3441235509,-0.6969225322,-1.0759475523|C ,-1.4941833217,-1.141802025,-0.2585005872|O,-2.0714579447,-0.000022486 3,0.30999107|H,0.0547051033,1.3430798203,-1.8462550771|H,0.0547061608, -1.3430069205,-1.8463232989|O,-1.9284407414,-2.2424044589,-0.047971612 1|O,-1.9284604157,2.2423770418,-0.0478741331||Version=EM64W-G09RevD.01 |State=1-A|HF=-612.6833958|RMSD=6.780e-009|RMSF=1.259e-005|Dipole=2.34 32559,0.0000196,-0.5438107|Quadrupole=-2.7690305,-3.4306041,6.1996346, 0.0000317,0.2614984,-0.0001939|PG=C01 [X(C10H10O3)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 23 minutes 53.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 15:04:11 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3092226487,-1.3656243554,0.3271491576 C,0,2.4208013584,-0.7790213288,-0.5185515665 C,0,2.4207976632,0.7790569808,-0.5185027419 C,0,1.3092172536,1.365602481,0.3272345144 C,0,0.8980743451,0.7016223726,1.4785915231 C,0,0.8980808343,-0.7017165225,1.478550112 H,0,3.3685765855,1.1421552676,-0.0995551038 H,0,3.3685819617,-1.14214135,-0.0996274974 H,0,2.3771763713,-1.1750683111,-1.5386584563 H,0,1.1583789477,-2.4402934411,0.2566825827 H,0,1.1583599063,2.4402734129,0.2568266606 H,0,0.3690824521,1.2413194001,2.2594276496 H,0,0.3690943445,-1.2414642756,2.2593547191 H,0,2.3771720156,1.1751676633,-1.5385846772 C,0,-1.4941916734,1.1417883926,-0.2584520079 C,0,-0.3441311944,0.6969537644,-1.0759181374 C,0,-0.3441235509,-0.6969225322,-1.0759475523 C,0,-1.4941833217,-1.141802025,-0.2585005872 O,0,-2.0714579447,-0.0000224863,0.30999107 H,0,0.0547051033,1.3430798203,-1.8462550771 H,0,0.0547061608,-1.3430069205,-1.8463232989 O,0,-1.9284407414,-2.2424044589,-0.0479716121 O,0,-1.9284604157,2.2423770418,-0.0478741331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3912 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2692 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5581 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.098 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0952 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.098 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(4,16) 2.2692 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4033 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(9,21) 2.3488 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3488 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2018 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0817 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2018 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6089 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.6323 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 94.3202 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 118.9612 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 98.9622 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 98.6316 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7806 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 106.9969 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.5323 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.311 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 111.2024 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.6744 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.7806 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.311 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 111.2024 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 106.9968 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.5324 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 105.6744 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.609 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 116.6324 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 94.3198 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 118.9614 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 98.9619 calculate D2E/DX2 analytically ! ! A24 A(11,4,16) 98.6316 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5049 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 120.0995 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 119.7809 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5049 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 120.0995 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 119.7809 calculate D2E/DX2 analytically ! ! A31 A(2,9,21) 100.7928 calculate D2E/DX2 analytically ! ! A32 A(3,14,20) 100.7928 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 107.4365 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 130.7749 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 121.7867 calculate D2E/DX2 analytically ! ! A36 A(4,16,15) 97.8233 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.1375 calculate D2E/DX2 analytically ! ! A38 A(4,16,20) 89.7538 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.4992 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.0359 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.6793 calculate D2E/DX2 analytically ! ! A42 A(1,17,16) 107.138 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 97.8236 calculate D2E/DX2 analytically ! ! A44 A(1,17,21) 89.7542 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 107.499 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.6789 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.0358 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 107.4366 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 130.7748 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 121.7868 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 109.2833 calculate D2E/DX2 analytically ! ! A52 A(14,20,16) 103.215 calculate D2E/DX2 analytically ! ! A53 A(9,21,17) 103.2142 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.487 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 86.74 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -158.6678 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 171.2792 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -68.4938 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 46.0984 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 69.3761 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -170.3969 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,9) -55.8047 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.3722 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -159.1412 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -169.968 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,13) -4.4814 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,5) -64.8426 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,13) 100.6439 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -64.5547 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -175.6542 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,21) 64.0371 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,16) 56.344 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,18) -54.7555 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,21) -175.0642 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,16) 177.66 calculate D2E/DX2 analytically ! ! D23 D(10,1,17,18) 66.5606 calculate D2E/DX2 analytically ! ! D24 D(10,1,17,21) -53.7481 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 118.8889 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -124.816 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -118.8889 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 116.2951 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) 124.816 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,7) -116.2952 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,14) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(1,2,9,21) 35.8339 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,21) -90.2364 calculate D2E/DX2 analytically ! ! D36 D(8,2,9,21) 151.2571 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 33.4868 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) -171.2785 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,16) -69.3757 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,5) -86.7401 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,11) 68.4946 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,16) 170.3974 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,5) 158.6677 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,11) -46.0976 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,16) 55.8052 calculate D2E/DX2 analytically ! ! D46 D(2,3,14,20) 90.2354 calculate D2E/DX2 analytically ! ! D47 D(4,3,14,20) -35.8349 calculate D2E/DX2 analytically ! ! D48 D(7,3,14,20) -151.258 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -35.3716 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,12) 159.1415 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,6) 169.9676 calculate D2E/DX2 analytically ! ! D52 D(11,4,5,12) 4.4807 calculate D2E/DX2 analytically ! ! D53 D(16,4,5,6) 64.8425 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,12) -100.6444 calculate D2E/DX2 analytically ! ! D55 D(3,4,16,15) 175.6548 calculate D2E/DX2 analytically ! ! D56 D(3,4,16,17) 64.5554 calculate D2E/DX2 analytically ! ! D57 D(3,4,16,20) -64.0365 calculate D2E/DX2 analytically ! ! D58 D(5,4,16,15) 54.756 calculate D2E/DX2 analytically ! ! D59 D(5,4,16,17) -56.3433 calculate D2E/DX2 analytically ! ! D60 D(5,4,16,20) 175.0648 calculate D2E/DX2 analytically ! ! D61 D(11,4,16,15) -66.56 calculate D2E/DX2 analytically ! ! D62 D(11,4,16,17) -177.6594 calculate D2E/DX2 analytically ! ! D63 D(11,4,16,20) 53.7487 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -0.0004 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,13) -165.5344 calculate D2E/DX2 analytically ! ! D66 D(12,5,6,1) 165.534 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D68 D(2,9,21,17) 18.3757 calculate D2E/DX2 analytically ! ! D69 D(3,14,20,16) -18.3749 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,4) -105.267 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 5.5378 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) 160.4645 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,4) 74.2366 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -174.9586 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,20) -20.032 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -9.1516 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,18) 171.2907 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,1) -0.0004 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,18) 104.275 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,21) -102.9489 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,1) -104.2753 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 152.7762 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,1) 102.9473 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) -152.7773 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.0012 calculate D2E/DX2 analytically ! ! D87 D(4,16,20,14) 36.8138 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,14) 135.7161 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,14) -74.5458 calculate D2E/DX2 analytically ! ! D90 D(1,17,18,19) 105.2674 calculate D2E/DX2 analytically ! ! D91 D(1,17,18,22) -74.2361 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) -5.538 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 174.9585 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) -160.4634 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,22) 20.0331 calculate D2E/DX2 analytically ! ! D96 D(1,17,21,9) -36.8143 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,9) 74.5462 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,9) -135.7172 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 9.1516 calculate D2E/DX2 analytically ! ! D100 D(22,18,19,15) -171.2907 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309223 -1.365624 0.327149 2 6 0 2.420801 -0.779021 -0.518552 3 6 0 2.420798 0.779057 -0.518503 4 6 0 1.309217 1.365602 0.327235 5 6 0 0.898074 0.701622 1.478592 6 6 0 0.898081 -0.701717 1.478550 7 1 0 3.368577 1.142155 -0.099555 8 1 0 3.368582 -1.142141 -0.099627 9 1 0 2.377176 -1.175068 -1.538658 10 1 0 1.158379 -2.440293 0.256683 11 1 0 1.158360 2.440273 0.256827 12 1 0 0.369082 1.241319 2.259428 13 1 0 0.369094 -1.241464 2.259355 14 1 0 2.377172 1.175168 -1.538585 15 6 0 -1.494192 1.141788 -0.258452 16 6 0 -0.344131 0.696954 -1.075918 17 6 0 -0.344124 -0.696923 -1.075948 18 6 0 -1.494183 -1.141802 -0.258501 19 8 0 -2.071458 -0.000022 0.309991 20 1 0 0.054705 1.343080 -1.846255 21 1 0 0.054706 -1.343007 -1.846323 22 8 0 -1.928441 -2.242404 -0.047972 23 8 0 -1.928460 2.242377 -0.047874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.559372 1.558078 0.000000 4 C 2.731227 2.559372 1.514899 0.000000 5 C 2.401743 2.915405 2.512582 1.391234 0.000000 6 C 1.391235 2.512582 2.915403 2.401743 1.403339 7 H 3.272915 2.182832 1.098017 2.114956 2.964456 8 H 2.114957 1.098017 2.182832 3.272915 3.463185 9 H 2.158257 1.095160 2.204819 3.328228 3.848832 10 H 1.087489 2.225876 3.543844 3.809537 3.381191 11 H 3.809536 3.543844 2.225876 1.087489 2.140880 12 H 3.378420 4.001062 3.484267 2.152364 1.086651 13 H 2.152365 3.484267 4.001060 3.378419 2.159860 14 H 3.328228 2.204819 1.095159 2.158257 3.393424 15 C 3.806465 4.368562 3.940348 2.872668 2.988980 16 C 2.992725 3.183396 2.821752 2.269249 2.840531 17 C 2.269228 2.821744 3.183402 2.992735 3.166173 18 C 2.872659 3.940348 4.368567 3.806471 3.484049 19 O 3.646116 4.633974 4.633975 3.646120 3.267423 20 H 3.692503 3.444491 2.771181 2.509654 3.489605 21 H 2.509643 2.771185 3.444510 3.692522 3.993349 22 O 3.375192 4.612900 5.316625 4.862193 4.357393 23 O 4.862192 5.316621 4.612900 3.375203 3.562769 6 7 8 9 10 6 C 0.000000 7 H 3.463182 0.000000 8 H 2.964455 2.284297 0.000000 9 H 3.393425 2.902313 1.747793 0.000000 10 H 2.140880 4.224431 2.587886 2.511874 0.000000 11 H 3.381191 2.587890 4.224433 4.216631 4.880567 12 H 2.159861 3.817276 4.499225 4.929181 4.264768 13 H 1.086651 4.499221 3.817275 4.296709 2.463911 14 H 3.848832 1.747793 2.902312 2.350236 4.216634 15 C 3.484057 4.865364 5.374768 4.689802 4.486959 16 C 3.166177 3.864672 4.256719 3.335283 3.725008 17 C 2.840520 4.256723 3.864661 2.801464 2.659466 18 C 2.988971 5.374771 4.865360 4.077663 2.997929 19 O 3.267425 5.573713 5.573711 4.958688 4.048408 20 H 3.993345 3.751410 4.495421 3.439413 4.467030 21 H 3.489601 4.495439 3.751409 2.348772 2.616250 22 O 3.562753 6.286199 5.410332 4.679711 3.108123 23 O 4.357407 5.410338 6.286199 5.695602 5.616826 11 12 13 14 15 11 H 0.000000 12 H 2.463912 0.000000 13 H 4.264769 2.482784 0.000000 14 H 2.511871 4.296708 4.929181 0.000000 15 C 2.997934 3.133914 3.935871 4.077660 0.000000 16 C 2.659483 3.453916 3.923035 2.801471 1.479448 17 C 3.725016 3.923031 3.453903 3.335297 2.317717 18 C 4.486960 3.935859 3.133900 4.689814 2.283590 19 O 4.048406 3.361171 3.361174 4.958691 1.400034 20 H 2.616265 4.118958 4.861557 2.348767 2.227267 21 H 4.467046 4.861560 4.118949 3.439441 3.330860 22 O 5.616824 4.768547 3.406509 5.695615 3.418426 23 O 3.108129 3.406532 4.768565 4.679703 1.201760 16 17 18 19 20 16 C 0.000000 17 C 1.393876 0.000000 18 C 2.317717 1.479451 0.000000 19 O 2.321676 2.321676 1.400032 0.000000 20 H 1.081651 2.216765 3.330864 3.312686 0.000000 21 H 2.216762 1.081651 2.227268 3.312684 2.686087 22 O 3.493786 2.440350 1.201760 2.275273 4.474638 23 O 2.440350 3.493786 3.418425 2.275274 2.824156 21 22 23 21 H 0.000000 22 O 2.824156 0.000000 23 O 4.474634 4.484782 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 1.310815 -1.365614 0.298008 2 6 0 2.397615 -0.779036 -0.579324 3 6 0 2.397619 0.779043 -0.579311 4 6 0 1.310822 1.365613 0.298030 5 6 0 0.932957 0.701661 1.460750 6 6 0 0.932957 -0.701678 1.460741 7 1 0 3.357055 1.142146 -0.187801 8 1 0 3.357050 -1.142150 -0.187821 9 1 0 2.324670 -1.175106 -1.597745 10 1 0 1.158003 -2.440284 0.231933 11 1 0 1.158006 2.440282 0.231965 12 1 0 0.426642 1.241378 2.256463 13 1 0 0.426642 -1.241406 2.256447 14 1 0 2.324677 1.175130 -1.597725 15 6 0 -1.508272 1.141797 -0.206788 16 6 0 -0.382197 0.696939 -1.056980 17 6 0 -0.382196 -0.696937 -1.056977 18 6 0 -1.508273 -1.141793 -0.206785 19 8 0 -2.068956 0.000002 0.378047 20 1 0 -0.005677 1.343045 -1.838483 21 1 0 -0.005688 -1.343041 -1.838489 22 8 0 -1.936301 -2.242389 0.016171 23 8 0 -1.936301 2.242393 0.016166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239985 0.8479194 0.6468210 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3888712257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395763 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.69D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20127 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23145 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20984 -10.20932 -1.12094 -1.05650 Alpha occ. eigenvalues -- -1.01833 -0.87274 -0.81559 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62292 -0.61480 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50384 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38853 -0.38175 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34488 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26658 -0.24223 Alpha virt. eigenvalues -- -0.06777 -0.05264 0.01828 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10575 0.12017 0.13759 Alpha virt. eigenvalues -- 0.14172 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27661 0.30575 0.32445 0.38996 Alpha virt. eigenvalues -- 0.39926 0.42231 0.44301 0.45572 0.46120 Alpha virt. eigenvalues -- 0.48471 0.49907 0.52367 0.54084 0.54213 Alpha virt. eigenvalues -- 0.55882 0.56262 0.57120 0.59321 0.61795 Alpha virt. eigenvalues -- 0.62009 0.63284 0.64369 0.65597 0.67821 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72977 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77516 0.78683 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86569 0.87615 0.89295 0.90768 0.92062 Alpha virt. eigenvalues -- 0.94365 0.94387 0.97266 0.99765 1.03091 Alpha virt. eigenvalues -- 1.04348 1.04437 1.07570 1.07802 1.08164 Alpha virt. eigenvalues -- 1.14987 1.15949 1.18245 1.19672 1.23772 Alpha virt. eigenvalues -- 1.24274 1.31776 1.35117 1.35612 1.37409 Alpha virt. eigenvalues -- 1.38487 1.40375 1.43684 1.45289 1.48604 Alpha virt. eigenvalues -- 1.50192 1.51633 1.52380 1.61575 1.63355 Alpha virt. eigenvalues -- 1.69149 1.71397 1.72031 1.73000 1.76318 Alpha virt. eigenvalues -- 1.77760 1.77916 1.79647 1.80460 1.82043 Alpha virt. eigenvalues -- 1.82443 1.84884 1.86000 1.86507 1.89833 Alpha virt. eigenvalues -- 1.92878 1.95326 1.96031 1.98622 2.01085 Alpha virt. eigenvalues -- 2.04069 2.05353 2.07169 2.08644 2.08798 Alpha virt. eigenvalues -- 2.13531 2.14460 2.22493 2.22561 2.26004 Alpha virt. eigenvalues -- 2.26709 2.29472 2.29544 2.31461 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38753 2.41448 2.42279 2.46734 Alpha virt. eigenvalues -- 2.52131 2.57986 2.58166 2.62364 2.64354 Alpha virt. eigenvalues -- 2.65800 2.67076 2.67367 2.69234 2.69764 Alpha virt. eigenvalues -- 2.72647 2.81365 2.83421 2.89753 2.92093 Alpha virt. eigenvalues -- 2.99344 3.03272 3.08490 3.14581 3.23704 Alpha virt. eigenvalues -- 4.03913 4.09595 4.10942 4.17768 4.30240 Alpha virt. eigenvalues -- 4.34200 4.40749 4.41732 4.50943 4.54863 Alpha virt. eigenvalues -- 4.55467 4.74078 4.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989122 0.372834 -0.031944 -0.021631 -0.042792 0.546637 2 C 0.372834 5.061453 0.327479 -0.031944 -0.028381 -0.031219 3 C -0.031944 0.327479 5.061453 0.372834 -0.031219 -0.028381 4 C -0.021631 -0.031944 0.372834 4.989119 0.546639 -0.042791 5 C -0.042792 -0.028381 -0.031219 0.546639 4.896157 0.512033 6 C 0.546637 -0.031219 -0.028381 -0.042791 0.512033 4.896160 7 H 0.001682 -0.032122 0.375154 -0.035592 -0.005813 0.001668 8 H -0.035592 0.375154 -0.032122 0.001682 0.001668 -0.005813 9 H -0.033844 0.364430 -0.029474 0.001400 0.000743 0.003594 10 H 0.364716 -0.045657 0.004713 0.000226 0.006670 -0.038226 11 H 0.000226 0.004713 -0.045657 0.364716 -0.038226 0.006670 12 H 0.005498 -0.000087 0.005057 -0.047000 0.372210 -0.045376 13 H -0.047000 0.005057 -0.000087 0.005498 -0.045376 0.372210 14 H 0.001400 -0.029474 0.364430 -0.033844 0.003594 0.000743 15 C 0.000233 0.000133 0.000739 -0.005495 -0.002573 -0.000918 16 C -0.018671 -0.010338 -0.012706 0.100401 -0.003707 -0.029977 17 C 0.100403 -0.012707 -0.010338 -0.018670 -0.029976 -0.003708 18 C -0.005495 0.000739 0.000133 0.000233 -0.000918 -0.002573 19 O -0.002035 -0.000007 -0.000007 -0.002035 0.003601 0.003601 20 H 0.000940 -0.000388 -0.003127 -0.009847 0.000291 0.000616 21 H -0.009847 -0.003127 -0.000388 0.000940 0.000616 0.000291 22 O -0.002602 0.000089 0.000000 0.000023 0.000145 -0.002287 23 O 0.000023 0.000000 0.000089 -0.002602 -0.002287 0.000145 7 8 9 10 11 12 1 C 0.001682 -0.035592 -0.033844 0.364716 0.000226 0.005498 2 C -0.032122 0.375154 0.364430 -0.045657 0.004713 -0.000087 3 C 0.375154 -0.032122 -0.029474 0.004713 -0.045657 0.005057 4 C -0.035592 0.001682 0.001400 0.000226 0.364716 -0.047000 5 C -0.005813 0.001668 0.000743 0.006670 -0.038226 0.372210 6 C 0.001668 -0.005813 0.003594 -0.038226 0.006670 -0.045376 7 H 0.570714 -0.011447 0.004234 -0.000094 -0.000719 -0.000088 8 H -0.011447 0.570714 -0.037951 -0.000719 -0.000094 -0.000002 9 H 0.004234 -0.037951 0.587123 -0.001299 -0.000143 0.000012 10 H -0.000094 -0.000719 -0.001299 0.559468 -0.000004 -0.000121 11 H -0.000719 -0.000094 -0.000143 -0.000004 0.559467 -0.006577 12 H -0.000088 -0.000002 0.000012 -0.000121 -0.006577 0.557544 13 H -0.000002 -0.000088 -0.000151 -0.006577 -0.000121 -0.006162 14 H -0.037951 0.004234 -0.009553 -0.000143 -0.001299 -0.000151 15 C -0.000028 0.000002 -0.000019 -0.000021 -0.000207 0.001553 16 C 0.002096 0.000186 0.001200 0.001413 -0.013613 0.000664 17 C 0.000186 0.002096 -0.005197 -0.013614 0.001413 -0.000076 18 C 0.000002 -0.000028 0.000255 -0.000207 -0.000021 -0.000066 19 O 0.000000 0.000000 0.000000 0.000071 0.000071 -0.000308 20 H 0.000061 0.000014 -0.000242 -0.000042 -0.000241 -0.000073 21 H 0.000014 0.000061 0.004547 -0.000241 -0.000042 0.000007 22 O 0.000000 -0.000001 0.000004 0.002781 0.000000 0.000002 23 O -0.000001 0.000000 0.000000 0.000000 0.002781 0.000302 13 14 15 16 17 18 1 C -0.047000 0.001400 0.000233 -0.018671 0.100403 -0.005495 2 C 0.005057 -0.029474 0.000133 -0.010338 -0.012707 0.000739 3 C -0.000087 0.364430 0.000739 -0.012706 -0.010338 0.000133 4 C 0.005498 -0.033844 -0.005495 0.100401 -0.018670 0.000233 5 C -0.045376 0.003594 -0.002573 -0.003707 -0.029976 -0.000918 6 C 0.372210 0.000743 -0.000918 -0.029977 -0.003708 -0.002573 7 H -0.000002 -0.037951 -0.000028 0.002096 0.000186 0.000002 8 H -0.000088 0.004234 0.000002 0.000186 0.002096 -0.000028 9 H -0.000151 -0.009553 -0.000019 0.001200 -0.005197 0.000255 10 H -0.006577 -0.000143 -0.000021 0.001413 -0.013614 -0.000207 11 H -0.000121 -0.001299 -0.000207 -0.013613 0.001413 -0.000021 12 H -0.006162 -0.000151 0.001553 0.000664 -0.000076 -0.000066 13 H 0.557543 0.000012 -0.000066 -0.000076 0.000664 0.001553 14 H 0.000012 0.587122 0.000255 -0.005197 0.001200 -0.000019 15 C -0.000066 0.000255 4.305802 0.325400 -0.030402 -0.025505 16 C -0.000076 -0.005197 0.325400 5.396894 0.368632 -0.030402 17 C 0.000664 0.001200 -0.030402 0.368632 5.396898 0.325397 18 C 0.001553 -0.000019 -0.025505 -0.030402 0.325397 4.305803 19 O -0.000308 0.000000 0.215462 -0.099418 -0.099419 0.215464 20 H 0.000007 0.004547 -0.026624 0.356143 -0.030394 0.003713 21 H -0.000073 -0.000242 0.003713 -0.030394 0.356143 -0.026624 22 O 0.000302 0.000000 0.000060 0.003665 -0.074190 0.610114 23 O 0.000002 0.000004 0.610114 -0.074190 0.003665 0.000060 19 20 21 22 23 1 C -0.002035 0.000940 -0.009847 -0.002602 0.000023 2 C -0.000007 -0.000388 -0.003127 0.000089 0.000000 3 C -0.000007 -0.003127 -0.000388 0.000000 0.000089 4 C -0.002035 -0.009847 0.000940 0.000023 -0.002602 5 C 0.003601 0.000291 0.000616 0.000145 -0.002287 6 C 0.003601 0.000616 0.000291 -0.002287 0.000145 7 H 0.000000 0.000061 0.000014 0.000000 -0.000001 8 H 0.000000 0.000014 0.000061 -0.000001 0.000000 9 H 0.000000 -0.000242 0.004547 0.000004 0.000000 10 H 0.000071 -0.000042 -0.000241 0.002781 0.000000 11 H 0.000071 -0.000241 -0.000042 0.000000 0.002781 12 H -0.000308 -0.000073 0.000007 0.000002 0.000302 13 H -0.000308 0.000007 -0.000073 0.000302 0.000002 14 H 0.000000 0.004547 -0.000242 0.000000 0.000004 15 C 0.215462 -0.026624 0.003713 0.000060 0.610114 16 C -0.099418 0.356143 -0.030394 0.003665 -0.074190 17 C -0.099419 -0.030394 0.356143 -0.074190 0.003665 18 C 0.215464 0.003713 -0.026624 0.610114 0.000060 19 O 8.360831 0.002655 0.002655 -0.065068 -0.065068 20 H 0.002655 0.527655 -0.002599 -0.000034 0.000416 21 H 0.002655 -0.002599 0.527655 0.000416 -0.000034 22 O -0.065068 -0.000034 0.000416 7.984716 -0.000027 23 O -0.065068 0.000416 -0.000034 -0.000027 7.984716 Mulliken charges: 1 1 C -0.132261 2 C -0.286629 3 C -0.286631 4 C -0.132259 5 C -0.113097 6 C -0.113097 7 H 0.168048 8 H 0.168048 9 H 0.150332 10 H 0.166907 11 H 0.166907 12 H 0.163238 13 H 0.163238 14 H 0.150332 15 C 0.628391 16 C -0.228005 17 C -0.228008 18 C 0.628392 19 O -0.470738 20 H 0.176554 21 H 0.176555 22 O -0.458108 23 O -0.458108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034646 2 C 0.031750 3 C 0.031749 4 C 0.034648 5 C 0.050141 6 C 0.050141 15 C 0.628391 16 C -0.051451 17 C -0.051453 18 C 0.628392 19 O -0.470738 22 O -0.458108 23 O -0.458108 APT charges: 1 1 C 0.114399 2 C 0.074655 3 C 0.074653 4 C 0.114406 5 C -0.096426 6 C -0.096425 7 H -0.024346 8 H -0.024346 9 H -0.020098 10 H 0.003886 11 H 0.003885 12 H 0.048103 13 H 0.048103 14 H -0.020098 15 C 1.079476 16 C -0.140682 17 C -0.140668 18 C 1.079470 19 O -0.751910 20 H 0.043560 21 H 0.043559 22 O -0.706577 23 O -0.706579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118285 2 C 0.030211 3 C 0.030209 4 C 0.118291 5 C -0.048324 6 C -0.048322 15 C 1.079476 16 C -0.097122 17 C -0.097109 18 C 1.079470 19 O -0.751910 22 O -0.706577 23 O -0.706579 Electronic spatial extent (au): = 1919.6978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9138 Y= 0.0000 Z= -1.5529 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1646 YY= -82.0846 ZZ= -69.1618 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6942 YY= -4.6143 ZZ= 8.3085 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7875 YYY= 0.0000 ZZZ= 1.7496 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5757 XZZ= -7.9232 YZZ= 0.0000 YYZ= -1.0106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3230 YYYY= -846.9685 ZZZZ= -371.7644 XXXY= 0.0001 XXXZ= 3.5660 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= -14.3873 ZZZY= 0.0000 XXYY= -393.3976 XXZZ= -282.7563 YYZZ= -183.2125 XXYZ= 0.0001 YYXZ= -1.2218 ZZXY= 0.0001 N-N= 8.133888712257D+02 E-N=-3.054149335657D+03 KE= 6.071005702018D+02 Exact polarizability: 116.717 0.000 120.947 1.885 0.000 93.074 Approx polarizability: 182.079 0.000 232.742 16.710 0.000 170.768 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 --- -446.5512 -1.9173 -0.0009 -0.0006 -0.0005 5.8298 Low frequencies --- 6.9558 57.9747 119.0330 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2909567 24.0697054 7.2797174 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 -- -446.5511 57.9736 119.0327 Red. masses -- 7.5591 4.3209 6.1647 Frc consts -- 0.8881 0.0086 0.0515 IR Inten -- 1.4701 1.2546 0.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.24 -0.05 0.02 0.14 0.17 0.03 0.09 2 6 0.01 0.00 0.01 0.01 -0.11 0.13 0.03 0.12 -0.03 3 6 0.01 0.00 0.01 -0.01 -0.11 -0.13 -0.03 0.12 0.03 4 6 0.28 0.09 0.24 0.05 0.02 -0.14 -0.17 0.03 -0.09 5 6 0.01 0.06 -0.02 0.05 0.15 -0.06 -0.10 0.05 -0.04 6 6 0.01 -0.06 -0.02 -0.05 0.15 0.06 0.10 0.05 0.04 7 1 0.10 -0.02 -0.17 0.02 -0.03 -0.27 -0.10 0.15 0.18 8 1 0.10 0.02 -0.17 -0.02 -0.03 0.27 0.10 0.15 -0.18 9 1 -0.13 -0.01 0.02 0.10 -0.28 0.19 -0.08 0.15 -0.03 10 1 0.16 -0.07 0.14 -0.12 0.03 0.22 0.31 0.00 0.15 11 1 0.16 0.07 0.14 0.12 0.03 -0.22 -0.31 0.00 -0.15 12 1 -0.23 -0.01 -0.12 0.09 0.26 -0.10 -0.18 0.03 -0.09 13 1 -0.23 0.01 -0.12 -0.09 0.26 0.10 0.18 0.03 0.09 14 1 -0.13 0.01 0.02 -0.10 -0.28 -0.19 0.08 0.15 0.03 15 6 -0.04 -0.01 -0.02 -0.01 -0.02 0.09 0.10 -0.06 0.03 16 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 17 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 18 6 -0.04 0.01 -0.02 0.01 -0.02 -0.09 -0.10 -0.06 -0.03 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 0.07 0.08 -0.07 0.10 0.04 0.03 -0.20 -0.07 21 1 0.13 -0.07 0.08 0.07 0.10 -0.04 -0.03 -0.20 0.07 22 8 0.01 0.00 0.01 0.01 -0.04 -0.20 -0.29 0.00 -0.11 23 8 0.01 0.00 0.01 -0.01 -0.04 0.20 0.29 0.00 0.11 4 5 6 A A A Frequencies -- 126.4033 164.6748 176.0270 Red. masses -- 6.9607 4.2373 15.0866 Frc consts -- 0.0655 0.0677 0.2754 IR Inten -- 4.0851 0.0421 2.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.21 -0.12 0.09 -0.02 0.00 0.00 2 6 0.04 0.00 -0.07 0.14 -0.03 0.09 0.00 0.00 0.02 3 6 0.04 0.00 -0.07 -0.14 -0.03 -0.09 0.00 0.00 0.02 4 6 0.14 0.00 0.06 -0.21 -0.12 -0.09 -0.02 0.00 0.00 5 6 0.26 0.00 0.09 -0.06 -0.11 -0.03 -0.06 0.00 -0.01 6 6 0.26 0.00 0.09 0.06 -0.11 0.03 -0.06 0.00 -0.01 7 1 0.09 0.00 -0.17 -0.19 0.19 -0.20 -0.01 0.00 0.04 8 1 0.09 0.00 -0.17 0.19 0.19 0.20 -0.01 0.00 0.04 9 1 -0.07 0.00 -0.06 0.28 -0.17 0.14 0.02 0.00 0.02 10 1 0.15 -0.01 0.08 0.24 -0.12 0.07 0.01 -0.01 0.01 11 1 0.15 0.01 0.08 -0.24 -0.12 -0.07 0.01 0.01 0.01 12 1 0.36 0.00 0.15 -0.09 -0.13 -0.03 -0.08 0.00 -0.02 13 1 0.36 0.00 0.15 0.09 -0.13 0.03 -0.08 0.00 -0.02 14 1 -0.07 0.00 -0.06 -0.28 -0.17 -0.14 0.02 0.00 0.02 15 6 -0.11 -0.01 -0.01 -0.03 0.06 0.02 0.08 -0.02 0.06 16 6 0.03 0.00 0.17 0.04 0.08 0.07 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.04 0.08 -0.07 0.00 0.00 -0.03 18 6 -0.11 0.01 -0.01 0.03 0.06 -0.02 0.08 0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 20 1 0.06 -0.01 0.17 -0.01 0.10 0.05 -0.09 -0.02 -0.09 21 1 0.06 0.01 0.17 0.01 0.10 -0.05 -0.09 0.02 -0.09 22 8 -0.21 0.02 -0.15 0.05 0.06 0.03 -0.26 0.08 -0.30 23 8 -0.21 -0.02 -0.15 -0.05 0.06 -0.03 -0.26 -0.08 -0.30 7 8 9 A A A Frequencies -- 201.2975 240.5176 364.2846 Red. masses -- 2.1173 3.8743 3.2453 Frc consts -- 0.0505 0.1321 0.2537 IR Inten -- 1.1028 2.7512 0.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.09 0.08 0.01 -0.10 -0.10 0.02 -0.05 2 6 -0.08 -0.06 -0.10 0.23 0.00 0.08 0.03 0.00 0.11 3 6 0.08 -0.06 0.10 0.23 0.00 0.08 0.03 0.00 0.11 4 6 -0.06 -0.03 -0.09 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 5 6 -0.06 0.03 -0.04 -0.07 0.00 -0.14 0.17 0.00 0.06 6 6 0.06 0.03 0.04 -0.07 0.00 -0.14 0.17 0.00 0.06 7 1 0.01 -0.22 0.42 0.15 0.01 0.26 -0.05 -0.01 0.30 8 1 -0.01 -0.22 -0.42 0.15 -0.01 0.26 -0.05 0.01 0.30 9 1 -0.39 0.08 -0.13 0.40 0.00 0.07 0.23 0.00 0.09 10 1 0.05 -0.03 0.14 0.10 0.00 -0.12 -0.17 0.03 -0.08 11 1 -0.05 -0.03 -0.14 0.10 0.00 -0.12 -0.17 -0.03 -0.08 12 1 -0.11 0.05 -0.09 -0.20 0.00 -0.23 0.36 -0.01 0.19 13 1 0.11 0.05 0.09 -0.20 0.00 -0.23 0.36 0.01 0.19 14 1 0.39 0.07 0.13 0.40 0.00 0.07 0.23 0.00 0.09 15 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.03 0.05 0.04 -0.03 0.01 0.04 -0.09 0.01 -0.15 17 6 -0.03 0.05 -0.04 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 18 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.01 20 1 -0.01 0.05 0.02 -0.08 -0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 0.05 -0.02 -0.08 0.01 0.00 -0.11 0.00 -0.17 22 8 0.06 0.00 -0.01 -0.10 0.02 0.06 -0.03 0.02 0.05 23 8 -0.06 0.00 0.01 -0.10 -0.02 0.06 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 408.5441 415.5396 537.5427 Red. masses -- 9.3528 6.2859 4.5597 Frc consts -- 0.9197 0.6395 0.7763 IR Inten -- 7.9795 1.1062 0.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.06 -0.02 0.02 0.03 0.13 0.03 -0.09 2 6 -0.05 0.00 -0.06 -0.04 0.08 0.02 0.15 -0.16 -0.11 3 6 -0.05 0.00 -0.06 0.04 0.08 -0.02 -0.15 -0.16 0.11 4 6 0.05 0.00 0.06 0.02 0.02 -0.03 -0.13 0.03 0.09 5 6 -0.06 0.00 0.02 0.11 0.02 0.03 0.06 0.16 0.20 6 6 -0.06 0.00 0.02 -0.11 0.02 -0.03 -0.06 0.16 -0.20 7 1 0.02 0.00 -0.22 0.04 0.07 -0.03 -0.21 -0.10 0.18 8 1 0.02 0.00 -0.22 -0.04 0.07 0.03 0.21 -0.10 -0.18 9 1 -0.20 0.00 -0.05 -0.02 0.06 0.03 0.11 -0.10 -0.13 10 1 0.12 -0.02 0.11 -0.04 0.04 -0.04 -0.06 0.05 0.08 11 1 0.12 0.02 0.11 0.04 0.04 0.04 0.06 0.05 -0.08 12 1 -0.10 0.01 -0.01 0.23 0.07 0.07 0.23 0.06 0.38 13 1 -0.10 -0.01 -0.01 -0.23 0.07 -0.07 -0.23 0.06 -0.38 14 1 -0.20 0.00 -0.05 0.02 0.06 -0.03 -0.11 -0.10 0.13 15 6 0.08 -0.02 -0.09 0.12 -0.07 0.13 -0.01 -0.02 0.00 16 6 0.18 0.02 -0.08 0.25 0.03 0.29 -0.02 0.02 0.01 17 6 0.18 -0.02 -0.08 -0.25 0.03 -0.29 0.02 0.02 -0.01 18 6 0.08 0.02 -0.09 -0.12 -0.07 -0.13 0.01 -0.02 0.00 19 8 0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 20 1 0.26 -0.01 -0.07 0.20 0.15 0.36 -0.04 0.04 0.02 21 1 0.26 0.01 -0.07 -0.20 0.15 -0.36 0.04 0.04 -0.02 22 8 -0.26 0.22 0.25 -0.03 -0.06 0.14 -0.03 0.00 0.02 23 8 -0.26 -0.22 0.25 0.03 -0.06 -0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.3742 591.8872 600.1754 Red. masses -- 3.0684 5.9853 4.8066 Frc consts -- 0.5516 1.2354 1.0201 IR Inten -- 0.4220 0.1611 5.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.10 0.02 0.32 0.01 -0.01 0.02 -0.05 2 6 -0.02 0.08 0.02 0.16 0.06 -0.13 0.03 -0.03 -0.01 3 6 0.02 0.08 -0.02 0.16 -0.06 -0.13 -0.03 -0.03 0.01 4 6 -0.07 -0.05 -0.10 0.02 -0.32 0.01 0.01 0.02 0.05 5 6 0.23 -0.04 0.03 -0.10 -0.03 0.21 -0.08 0.05 0.03 6 6 -0.23 -0.04 -0.03 -0.10 0.03 0.21 0.08 0.05 -0.03 7 1 -0.06 0.06 0.19 0.13 0.11 -0.21 0.02 0.00 -0.11 8 1 0.06 0.06 -0.19 0.13 -0.11 -0.21 -0.02 0.00 0.11 9 1 -0.21 0.09 0.03 -0.08 -0.04 -0.07 0.15 -0.05 -0.02 10 1 0.05 -0.04 -0.02 0.12 0.30 0.01 0.00 0.01 0.04 11 1 -0.05 -0.04 0.02 0.12 -0.30 0.01 0.00 0.01 -0.04 12 1 0.49 0.04 0.14 -0.06 0.21 0.07 -0.16 -0.01 0.01 13 1 -0.49 0.04 -0.14 -0.06 -0.21 0.07 0.16 -0.01 -0.01 14 1 0.21 0.09 -0.03 -0.08 0.04 -0.07 -0.15 -0.05 0.02 15 6 -0.01 0.03 -0.05 -0.05 0.07 -0.05 0.15 0.11 -0.08 16 6 0.02 -0.04 -0.06 -0.05 0.03 -0.05 0.20 -0.12 -0.02 17 6 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 -0.20 -0.12 0.02 18 6 0.01 0.03 0.05 -0.05 -0.07 -0.05 -0.15 0.11 0.08 19 8 0.00 0.04 0.00 0.05 0.00 0.01 0.00 0.13 0.00 20 1 0.00 -0.15 -0.16 -0.11 -0.04 -0.13 0.40 -0.33 -0.10 21 1 0.00 -0.15 0.16 -0.11 0.04 -0.13 -0.40 -0.33 0.10 22 8 0.04 0.00 -0.05 -0.01 -0.09 0.02 0.15 -0.06 -0.11 23 8 -0.04 0.00 0.05 -0.01 0.09 0.02 -0.15 -0.06 0.11 16 17 18 A A A Frequencies -- 625.0139 717.8264 730.6996 Red. masses -- 9.4044 8.0199 4.0803 Frc consts -- 2.1645 2.4348 1.2836 IR Inten -- 3.6226 22.4777 17.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 3 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.02 -0.13 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 5 6 -0.02 0.00 0.07 -0.02 -0.03 -0.03 -0.04 0.00 0.00 6 6 -0.02 0.00 0.07 0.02 -0.03 0.03 -0.04 0.00 0.00 7 1 0.02 0.03 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 8 1 0.02 -0.03 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 9 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 10 1 -0.11 0.15 -0.09 -0.12 0.03 -0.11 0.16 -0.03 0.09 11 1 -0.11 -0.15 -0.09 0.12 0.03 0.11 0.16 0.03 0.09 12 1 -0.06 0.08 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.12 13 1 -0.06 -0.08 0.00 0.03 -0.03 0.03 0.19 -0.04 0.12 14 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 15 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 16 6 -0.01 -0.05 -0.06 0.14 0.35 -0.14 -0.04 0.01 -0.06 17 6 -0.01 0.05 -0.06 -0.14 0.35 0.14 -0.04 -0.01 -0.06 18 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 0.23 0.04 -0.01 0.29 -0.28 -0.43 -0.04 -0.30 21 1 -0.26 -0.23 0.04 0.01 0.29 0.28 -0.43 0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.5603 759.3861 812.3912 Red. masses -- 1.2815 8.4732 1.2246 Frc consts -- 0.4208 2.8789 0.4762 IR Inten -- 15.6706 1.8231 28.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 3 6 0.00 -0.02 0.00 -0.04 0.00 0.00 0.05 0.03 0.04 4 6 0.01 0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.00 5 6 -0.06 -0.01 -0.02 0.00 -0.02 -0.02 0.02 0.00 0.01 6 6 -0.06 0.01 -0.02 0.00 -0.02 0.02 0.02 0.00 0.01 7 1 -0.01 -0.01 0.02 -0.08 0.01 0.10 0.11 0.22 -0.29 8 1 -0.01 0.01 0.02 0.08 0.01 -0.10 0.11 -0.22 -0.29 9 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.28 0.21 -0.02 10 1 0.40 -0.10 0.25 0.00 0.00 -0.01 -0.09 -0.04 -0.02 11 1 0.40 0.10 0.25 0.00 0.00 0.01 -0.09 0.04 -0.02 12 1 0.41 0.06 0.23 0.07 0.00 0.00 -0.12 -0.07 -0.02 13 1 0.41 -0.06 0.23 -0.07 0.00 0.00 -0.12 0.07 -0.02 14 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.28 -0.21 -0.02 15 6 -0.04 -0.02 -0.04 0.38 0.05 0.32 -0.02 -0.01 -0.02 16 6 0.01 0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.00 17 6 0.01 -0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.00 18 6 -0.04 0.02 -0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 19 8 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.14 -0.01 -0.11 -0.28 0.11 -0.23 -0.34 -0.09 -0.27 21 1 -0.14 0.01 -0.11 0.28 0.11 0.23 -0.34 0.09 -0.27 22 8 0.02 0.01 0.01 0.08 -0.06 0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 -0.08 -0.06 -0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6923 846.8547 862.4538 Red. masses -- 2.7291 1.5549 1.3153 Frc consts -- 1.1310 0.6570 0.5764 IR Inten -- 1.1696 0.6469 21.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.05 0.02 0.07 0.02 0.05 0.02 0.00 2 6 -0.08 0.16 0.14 0.07 -0.02 0.00 -0.07 0.03 -0.01 3 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 -0.07 -0.03 -0.01 4 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 0.05 -0.02 0.00 5 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 0.04 -0.01 0.01 6 6 0.04 0.01 -0.07 0.05 -0.04 0.09 0.04 0.01 0.01 7 1 -0.07 0.09 -0.13 -0.14 -0.01 0.16 -0.07 -0.24 0.19 8 1 -0.07 -0.09 -0.13 0.14 -0.01 -0.16 -0.07 0.24 0.19 9 1 -0.31 0.40 0.07 -0.11 -0.01 0.01 0.13 -0.15 0.06 10 1 0.27 0.09 -0.12 -0.46 0.16 -0.33 0.14 0.01 0.03 11 1 0.27 -0.09 -0.12 0.46 0.16 0.33 0.14 -0.01 0.03 12 1 0.06 0.04 -0.10 0.25 0.02 0.05 -0.28 -0.03 -0.17 13 1 0.06 -0.04 -0.10 -0.25 0.02 -0.05 -0.28 0.03 -0.17 14 1 -0.31 -0.40 0.07 0.11 -0.01 -0.01 0.13 0.15 0.06 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 16 6 -0.01 0.00 0.00 0.01 -0.03 0.02 0.02 0.01 0.03 17 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.03 18 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.11 0.05 0.10 0.00 -0.04 0.00 -0.35 -0.13 -0.28 21 1 0.11 -0.05 0.10 0.00 -0.04 0.00 -0.35 0.13 -0.28 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8471 903.0238 916.0635 Red. masses -- 8.3526 3.6363 2.5501 Frc consts -- 3.9319 1.7471 1.2609 IR Inten -- 4.5469 137.0213 12.4047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 2 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 3 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 4 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 5 6 0.02 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 6 6 0.02 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 7 1 0.00 -0.08 -0.01 0.14 -0.10 -0.13 -0.18 0.16 0.14 8 1 0.00 0.08 -0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 9 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 10 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 11 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 12 1 -0.16 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.20 -0.21 13 1 -0.16 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.20 0.21 14 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.13 0.21 0.14 15 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 16 6 0.31 0.03 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 17 6 0.31 -0.03 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 18 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 19 8 -0.33 0.00 0.30 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.30 0.14 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 21 1 0.30 -0.14 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 0.00 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.00 -0.06 0.01 28 29 30 A A A Frequencies -- 939.3878 983.4846 988.0008 Red. masses -- 1.4655 1.7816 1.2817 Frc consts -- 0.7619 1.0153 0.7371 IR Inten -- 0.2420 5.7402 4.1723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 2 6 -0.02 -0.03 0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 3 6 0.02 -0.03 -0.05 0.07 0.04 -0.02 0.02 0.04 0.00 4 6 -0.03 0.08 0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 5 6 0.01 -0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 6 6 -0.01 -0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 7 1 0.01 -0.11 0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 8 1 -0.01 -0.11 -0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 9 1 -0.20 -0.12 0.10 0.05 0.04 0.01 -0.01 0.01 -0.02 10 1 0.24 0.05 0.01 -0.05 -0.08 0.04 0.35 -0.07 0.41 11 1 -0.24 0.05 -0.01 0.05 -0.08 -0.04 0.35 0.07 0.41 12 1 0.04 -0.09 0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 13 1 -0.04 -0.09 -0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 14 1 0.20 -0.12 -0.10 -0.05 0.04 -0.01 -0.01 -0.01 -0.02 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 17 6 0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.04 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 20 1 0.38 0.19 0.38 0.10 0.06 0.09 0.04 0.17 0.14 21 1 -0.38 0.19 -0.38 -0.10 0.06 -0.09 0.04 -0.17 0.14 22 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1023.4964 1029.1239 1052.4041 Red. masses -- 1.6831 2.6700 1.8161 Frc consts -- 1.0388 1.6661 1.1851 IR Inten -- 1.5324 2.4291 7.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.02 0.05 0.13 0.04 -0.08 -0.02 -0.05 2 6 -0.04 0.03 0.08 -0.04 -0.15 0.05 0.07 0.01 0.13 3 6 0.04 0.03 -0.08 -0.04 0.15 0.05 -0.07 0.01 -0.13 4 6 -0.04 -0.08 -0.02 0.05 -0.13 0.04 0.08 -0.02 0.05 5 6 0.00 0.05 0.10 0.01 -0.10 -0.13 -0.05 0.00 0.03 6 6 0.00 0.05 -0.10 0.01 0.10 -0.13 0.05 0.00 -0.03 7 1 -0.02 0.03 0.07 -0.04 0.17 0.03 -0.22 -0.07 0.32 8 1 0.02 0.03 -0.07 -0.04 -0.17 0.03 0.22 -0.07 -0.32 9 1 -0.16 0.02 0.10 -0.21 -0.31 0.13 -0.35 0.13 0.11 10 1 -0.44 0.01 -0.27 -0.24 0.17 0.24 0.21 -0.07 0.16 11 1 0.44 0.01 0.26 -0.24 -0.17 0.24 -0.21 -0.07 -0.16 12 1 -0.37 -0.05 -0.06 0.23 -0.06 -0.04 0.02 0.01 0.07 13 1 0.37 -0.05 0.06 0.23 0.06 -0.04 -0.02 0.01 -0.07 14 1 0.16 0.02 -0.10 -0.21 0.31 0.13 0.35 0.13 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 16 6 -0.03 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 17 6 0.03 -0.01 0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 18 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.10 0.05 0.11 -0.01 -0.15 -0.11 -0.26 -0.02 -0.11 21 1 -0.10 0.05 -0.11 -0.01 0.15 -0.11 0.26 -0.02 0.11 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1064.0119 1083.9988 1114.8342 Red. masses -- 1.2503 2.4692 1.7470 Frc consts -- 0.8340 1.7095 1.2793 IR Inten -- 6.5366 35.3590 0.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.01 -0.06 2 6 -0.01 -0.01 0.01 0.03 0.00 0.03 -0.04 -0.11 0.03 3 6 -0.01 0.01 0.01 -0.03 0.00 -0.03 -0.04 0.11 0.03 4 6 0.04 0.00 0.01 0.03 0.00 0.02 0.04 0.01 -0.06 5 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.10 0.05 6 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.10 0.05 7 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 -0.10 0.26 0.06 8 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 -0.10 -0.26 0.06 9 1 -0.03 -0.06 0.03 -0.10 0.04 0.03 -0.11 -0.16 0.05 10 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 0.26 -0.03 -0.24 11 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 0.26 0.03 -0.24 12 1 0.05 -0.02 0.03 -0.01 0.01 0.01 0.03 0.44 -0.15 13 1 0.05 0.02 0.03 0.01 0.01 -0.01 0.03 -0.44 -0.15 14 1 -0.03 0.06 0.03 0.10 0.04 -0.03 -0.11 0.16 0.05 15 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 16 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 17 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 18 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 19 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 20 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 0.02 0.01 21 1 -0.31 -0.56 0.21 -0.54 -0.28 0.18 0.00 -0.02 0.01 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1186.7588 1192.1606 1236.2196 Red. masses -- 1.1891 1.0423 1.1252 Frc consts -- 0.9867 0.8728 1.0132 IR Inten -- 1.0539 2.1206 19.4818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.06 0.00 0.00 0.02 0.04 0.01 0.03 2 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.04 3 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.04 4 6 0.03 0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 0.03 5 6 -0.01 -0.04 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.00 6 6 0.01 -0.04 -0.03 0.01 -0.02 -0.01 -0.01 0.02 0.00 7 1 -0.04 0.11 0.01 -0.03 0.00 0.03 -0.29 0.43 0.24 8 1 0.04 0.11 -0.01 -0.03 0.00 0.03 -0.29 -0.43 0.24 9 1 0.03 0.05 -0.03 0.15 0.27 -0.12 0.18 0.23 -0.14 10 1 -0.28 0.05 0.46 -0.25 0.02 0.32 -0.02 0.03 -0.12 11 1 0.28 0.05 -0.46 -0.25 -0.02 0.32 -0.02 -0.03 -0.12 12 1 -0.07 -0.36 0.21 0.08 0.41 -0.23 -0.02 -0.18 0.10 13 1 0.07 -0.36 -0.21 0.08 -0.41 -0.23 -0.02 0.18 0.10 14 1 -0.03 0.05 0.03 0.15 -0.27 -0.12 0.18 -0.23 -0.14 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.03 0.01 0.03 -0.06 0.02 -0.01 -0.08 0.04 0.00 21 1 -0.03 0.01 -0.03 -0.06 -0.02 -0.01 -0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.5149 1291.4574 1319.5685 Red. masses -- 7.5360 1.0903 1.9984 Frc consts -- 7.1221 1.0714 2.0502 IR Inten -- 253.6749 1.4122 3.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 2 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.13 -0.04 3 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 4 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 5 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 6 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 7 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.28 0.13 8 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.28 0.13 9 1 -0.03 -0.03 0.03 -0.10 -0.42 0.12 -0.24 -0.42 0.20 10 1 -0.03 -0.01 0.08 0.04 -0.01 -0.02 -0.04 -0.01 -0.03 11 1 -0.03 0.01 0.08 -0.04 -0.01 0.02 -0.04 0.01 -0.03 12 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 13 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 14 1 -0.03 0.03 0.03 0.10 -0.42 -0.12 -0.24 0.42 0.20 15 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 16 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 17 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 18 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 21 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1341.0333 1371.9476 1407.5565 Red. masses -- 1.8361 1.3182 1.5878 Frc consts -- 1.9455 1.4619 1.8534 IR Inten -- 0.5629 0.4541 2.6667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 2 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 3 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 4 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 5 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.06 -0.01 7 1 -0.02 0.01 0.01 0.14 -0.29 -0.11 -0.08 0.19 0.09 8 1 0.02 0.01 -0.01 -0.14 -0.29 0.11 0.08 0.19 -0.09 9 1 -0.03 -0.08 0.02 -0.20 -0.35 0.15 0.12 0.24 -0.06 10 1 0.02 0.00 0.00 -0.19 -0.01 0.27 -0.18 0.05 0.31 11 1 -0.02 0.00 0.00 0.19 -0.01 -0.27 0.18 0.05 -0.31 12 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 13 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 14 1 0.03 -0.08 -0.02 0.20 -0.35 -0.15 -0.12 0.24 0.06 15 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 17 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 21 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7293 1482.9983 1514.0427 Red. masses -- 3.0541 1.9513 1.1095 Frc consts -- 3.7143 2.5285 1.4985 IR Inten -- 26.4923 3.3903 3.3715 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 2 6 0.00 0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 3 6 0.00 -0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 4 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 5 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 6 6 -0.01 0.07 0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 7 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 -0.07 -0.24 0.42 8 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 0.07 -0.24 -0.42 9 1 -0.09 -0.22 0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 10 1 -0.22 -0.03 0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 11 1 -0.22 0.03 0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 12 1 -0.01 0.10 -0.07 0.08 0.21 -0.23 -0.01 -0.07 0.02 13 1 -0.01 -0.10 -0.07 0.08 -0.21 -0.23 0.01 -0.07 -0.02 14 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 15 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 17 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 21 1 0.35 0.15 -0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 22 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1533.3358 1557.5395 1589.4555 Red. masses -- 1.2998 2.8281 3.3916 Frc consts -- 1.8006 4.0422 5.0484 IR Inten -- 7.5758 3.5073 9.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.03 0.08 0.06 -0.09 0.08 0.19 2 6 0.04 -0.04 -0.03 -0.03 -0.01 0.02 0.02 0.00 -0.02 3 6 0.04 0.04 -0.03 -0.03 0.01 0.02 -0.02 0.00 0.02 4 6 0.00 -0.02 0.02 -0.03 -0.08 0.06 0.09 0.08 -0.19 5 6 0.00 0.07 -0.02 0.02 0.22 -0.08 -0.08 -0.11 0.20 6 6 0.00 -0.07 -0.02 0.02 -0.22 -0.08 0.08 -0.11 -0.20 7 1 -0.06 -0.25 0.41 0.10 0.09 -0.34 -0.04 -0.08 0.15 8 1 -0.06 0.25 0.41 0.10 -0.09 -0.34 0.04 -0.08 -0.15 9 1 -0.42 0.23 -0.08 0.40 -0.06 -0.01 0.25 -0.02 -0.04 10 1 0.01 0.02 0.03 -0.01 0.09 0.08 0.17 0.09 -0.23 11 1 0.01 -0.02 0.03 -0.01 -0.09 0.08 -0.17 0.09 0.23 12 1 -0.02 -0.07 0.07 -0.03 -0.22 0.20 0.00 0.44 -0.11 13 1 -0.02 0.07 0.07 -0.03 0.22 0.20 0.00 0.44 0.11 14 1 -0.42 -0.23 -0.08 0.40 0.06 -0.01 -0.25 -0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 0.12 0.01 -0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.12 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.02 -0.04 0.04 -0.03 -0.11 0.03 0.00 0.02 21 1 0.04 0.02 -0.04 0.04 0.03 -0.11 -0.03 0.00 -0.02 22 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.3453 1912.8578 3033.6121 Red. masses -- 12.7568 12.5299 1.0699 Frc consts -- 25.8169 27.0124 5.8013 IR Inten -- 570.0803 271.3838 16.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 4 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 0.25 8 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 -0.25 9 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 0.19 10 1 0.04 0.00 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 11 1 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 12 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.19 15 6 -0.25 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 18 6 0.25 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 20 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 21 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3049.5881 3074.3503 3093.5686 Red. masses -- 1.0662 1.0950 1.0980 Frc consts -- 5.8423 6.0977 6.1911 IR Inten -- 35.9752 8.8935 30.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 3 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.57 0.20 0.24 -0.17 -0.06 -0.06 0.23 0.09 0.09 8 1 0.57 -0.20 0.24 0.17 -0.06 0.06 0.23 -0.09 0.09 9 1 -0.03 -0.09 -0.26 0.05 0.24 0.63 0.05 0.23 0.61 10 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.09 -0.26 -0.05 0.24 -0.63 0.05 -0.23 0.61 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3184.8213 3189.1214 3200.0930 Red. masses -- 1.0861 1.0886 1.0923 Frc consts -- 6.4906 6.5234 6.5905 IR Inten -- 1.7084 1.0175 10.1583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 5 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 6 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 10 1 0.08 0.53 0.04 0.10 0.64 0.04 0.06 0.44 0.03 11 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.06 0.44 -0.03 12 1 0.21 -0.22 -0.33 -0.12 0.14 0.20 -0.25 0.27 0.40 13 1 -0.21 -0.22 0.33 -0.12 -0.14 0.20 0.25 0.27 -0.40 14 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 21 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3211.6008 3249.8931 3264.2929 Red. masses -- 1.0972 1.0894 1.0990 Frc consts -- 6.6676 6.7794 6.8995 IR Inten -- 5.6822 0.8547 0.6221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.04 -0.26 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 11 1 -0.04 0.26 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 12 1 -0.30 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.26 -0.42 0.51 0.25 0.42 -0.50 21 1 0.00 0.00 0.00 0.26 -0.42 -0.51 0.25 -0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.463552128.434812790.17106 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22400 0.84792 0.64682 1 imaginary frequencies ignored. Zero-point vibrational energy 475708.7 (Joules/Mol) 113.69712 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.41 171.26 181.87 236.93 253.26 (Kelvin) 289.62 346.05 524.12 587.80 597.87 773.40 794.74 851.59 863.52 899.25 1032.79 1051.31 1074.13 1092.59 1168.85 1206.69 1218.43 1240.88 1286.04 1299.25 1318.01 1351.57 1415.01 1421.51 1472.58 1480.68 1514.17 1530.87 1559.63 1604.00 1707.48 1715.25 1778.64 1822.23 1858.12 1898.56 1929.45 1973.92 2025.16 2067.13 2133.70 2178.37 2206.13 2240.95 2286.87 2666.55 2752.17 4364.69 4387.67 4423.30 4450.95 4582.24 4588.43 4604.21 4620.77 4675.87 4696.58 Zero-point correction= 0.181188 (Hartree/Particle) Thermal correction to Energy= 0.191559 Thermal correction to Enthalpy= 0.192504 Thermal correction to Gibbs Free Energy= 0.144960 Sum of electronic and zero-point Energies= -612.502208 Sum of electronic and thermal Energies= -612.491836 Sum of electronic and thermal Enthalpies= -612.490892 Sum of electronic and thermal Free Energies= -612.538436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.205 40.834 100.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.428 34.872 28.077 Vibration 1 0.596 1.974 4.525 Vibration 2 0.609 1.933 3.116 Vibration 3 0.611 1.927 3.000 Vibration 4 0.623 1.886 2.495 Vibration 5 0.628 1.872 2.370 Vibration 6 0.638 1.838 2.121 Vibration 7 0.658 1.778 1.799 Vibration 8 0.738 1.546 1.104 Vibration 9 0.773 1.452 0.932 Vibration 10 0.779 1.436 0.907 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.134 0.539 Vibration 13 0.949 1.049 0.464 Vibration 14 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.210477D-66 -66.676796 -153.528996 Total V=0 0.460970D+17 16.663672 38.369523 Vib (Bot) 0.212755D-80 -80.672120 -185.754422 Vib (Bot) 1 0.356284D+01 0.551796 1.270558 Vib (Bot) 2 0.171720D+01 0.234821 0.540696 Vib (Bot) 3 0.161425D+01 0.207971 0.478872 Vib (Bot) 4 0.122588D+01 0.088447 0.203657 Vib (Bot) 5 0.114257D+01 0.057883 0.133281 Vib (Bot) 6 0.990058D+00 -0.004339 -0.009992 Vib (Bot) 7 0.815053D+00 -0.088814 -0.204502 Vib (Bot) 8 0.501711D+00 -0.299546 -0.689730 Vib (Bot) 9 0.433527D+00 -0.362984 -0.835802 Vib (Bot) 10 0.423994D+00 -0.372641 -0.858037 Vib (Bot) 11 0.295424D+00 -0.529555 -1.219344 Vib (Bot) 12 0.283458D+00 -0.547512 -1.260693 Vib (Bot) 13 0.254380D+00 -0.594517 -1.368926 Vib (Bot) 14 0.248749D+00 -0.604239 -1.391312 Vib (V=0) 0.465959D+03 2.668347 6.144097 Vib (V=0) 1 0.409775D+01 0.612546 1.410439 Vib (V=0) 2 0.228851D+01 0.359553 0.827902 Vib (V=0) 3 0.218991D+01 0.340427 0.783862 Vib (V=0) 4 0.182392D+01 0.261007 0.600990 Vib (V=0) 5 0.174718D+01 0.242339 0.558005 Vib (V=0) 6 0.160915D+01 0.206597 0.475706 Vib (V=0) 7 0.145620D+01 0.163220 0.375828 Vib (V=0) 8 0.120832D+01 0.082181 0.189229 Vib (V=0) 9 0.116177D+01 0.065122 0.149948 Vib (V=0) 10 0.115557D+01 0.062796 0.144593 Vib (V=0) 11 0.108075D+01 0.033727 0.077659 Vib (V=0) 12 0.107476D+01 0.031311 0.072097 Vib (V=0) 13 0.106099D+01 0.025711 0.059202 Vib (V=0) 14 0.105846D+01 0.024674 0.056814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105928D+07 6.025009 13.873096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011545 -0.000001036 0.000020963 2 6 0.000011378 0.000010357 -0.000005893 3 6 0.000011681 -0.000010314 -0.000005742 4 6 0.000011235 0.000001113 0.000020247 5 6 -0.000003578 0.000009157 -0.000015430 6 6 -0.000003728 -0.000009261 -0.000016001 7 1 -0.000006703 0.000000146 -0.000001631 8 1 -0.000006630 -0.000000217 -0.000001525 9 1 -0.000001810 0.000008596 0.000005590 10 1 -0.000001982 -0.000001297 -0.000000676 11 1 -0.000001886 0.000001334 -0.000000557 12 1 -0.000003562 0.000001106 0.000000389 13 1 -0.000003559 -0.000001156 0.000000415 14 1 -0.000001828 -0.000008520 0.000005546 15 6 0.000005476 0.000039110 0.000017507 16 6 -0.000011722 -0.000010860 -0.000013955 17 6 -0.000012111 0.000010910 -0.000014428 18 6 0.000005845 -0.000039106 0.000017015 19 8 -0.000028518 0.000000163 0.000002360 20 1 0.000006173 0.000001958 0.000003579 21 1 0.000006393 -0.000002138 0.000003888 22 8 0.000008904 0.000033222 -0.000010803 23 8 0.000008987 -0.000033264 -0.000010860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039110 RMS 0.000012557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035406 RMS 0.000004989 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 --- -0.02131 0.00077 0.00217 0.00520 0.00576 Eigenvalues --- 0.00952 0.01016 0.01305 0.01419 0.01473 Eigenvalues --- 0.01499 0.01715 0.01781 0.02035 0.02507 Eigenvalues --- 0.02535 0.02743 0.03211 0.03457 0.03836 Eigenvalues --- 0.03881 0.04083 0.04090 0.04340 0.04580 Eigenvalues --- 0.04735 0.05629 0.05775 0.06216 0.06993 Eigenvalues --- 0.07078 0.08914 0.10735 0.11582 0.11915 Eigenvalues --- 0.12827 0.13186 0.14773 0.17183 0.21547 Eigenvalues --- 0.21663 0.23689 0.24200 0.25657 0.26963 Eigenvalues --- 0.29024 0.30223 0.30297 0.32802 0.33068 Eigenvalues --- 0.33520 0.33756 0.35301 0.35762 0.35886 Eigenvalues --- 0.35922 0.36058 0.36155 0.40456 0.41834 Eigenvalues --- 0.43669 0.90823 0.91723 Eigenvectors required to have negative eigenvalues: R4 R13 D10 D49 D83 1 -0.52891 -0.52890 0.14382 -0.14382 -0.13961 D85 D1 D37 D11 D50 1 0.13961 -0.13645 0.13645 0.13160 -0.13159 Angle between quadratic step and forces= 85.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 0.00000 0.00000 0.00003 0.00003 2.86278 R2 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62909 R3 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R4 4.28822 0.00000 0.00000 -0.00047 -0.00047 4.28775 R5 2.94434 -0.00001 0.00000 -0.00007 -0.00007 2.94427 R6 2.07495 -0.00001 0.00000 -0.00002 -0.00002 2.07493 R7 2.06955 -0.00001 0.00000 -0.00002 -0.00002 2.06953 R8 2.86274 0.00000 0.00000 0.00003 0.00003 2.86278 R9 2.07495 -0.00001 0.00000 -0.00002 -0.00002 2.07493 R10 2.06955 -0.00001 0.00000 -0.00002 -0.00002 2.06953 R11 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62909 R12 2.05506 0.00000 0.00000 0.00001 0.00001 2.05506 R13 4.28826 0.00000 0.00000 -0.00051 -0.00051 4.28775 R14 2.65193 0.00001 0.00000 -0.00005 -0.00005 2.65188 R15 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R16 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R17 4.43854 0.00000 0.00000 -0.00020 -0.00020 4.43833 R18 4.43853 0.00000 0.00000 -0.00019 -0.00019 4.43833 R19 2.79575 0.00001 0.00000 0.00002 0.00002 2.79577 R20 2.64568 0.00001 0.00000 0.00004 0.00004 2.64572 R21 2.27100 -0.00004 0.00000 -0.00004 -0.00004 2.27096 R22 2.63404 -0.00001 0.00000 0.00006 0.00006 2.63410 R23 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R24 2.79576 0.00001 0.00000 0.00002 0.00002 2.79577 R25 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R26 2.64568 0.00001 0.00000 0.00005 0.00005 2.64572 R27 2.27100 -0.00004 0.00000 -0.00004 -0.00004 2.27096 A1 2.08757 0.00000 0.00000 -0.00001 -0.00001 2.08756 A2 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A3 1.64620 0.00000 0.00000 0.00007 0.00007 1.64627 A4 2.07626 0.00000 0.00000 -0.00001 -0.00001 2.07625 A5 1.72722 0.00000 0.00000 -0.00003 -0.00003 1.72719 A6 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A7 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96838 A8 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A9 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A10 1.90784 0.00000 0.00000 0.00007 0.00007 1.90790 A11 1.94085 0.00000 0.00000 -0.00007 -0.00007 1.94078 A12 1.84437 0.00000 0.00000 0.00003 0.00003 1.84440 A13 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96838 A14 1.90784 0.00000 0.00000 0.00007 0.00007 1.90790 A15 1.94085 0.00000 0.00000 -0.00007 -0.00007 1.94078 A16 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A17 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A18 1.84437 0.00000 0.00000 0.00003 0.00003 1.84440 A19 2.08757 0.00000 0.00000 -0.00001 -0.00001 2.08756 A20 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A21 1.64619 0.00000 0.00000 0.00008 0.00008 1.64627 A22 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07625 A23 1.72721 0.00000 0.00000 -0.00002 -0.00002 1.72719 A24 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A25 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A26 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A27 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A28 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A29 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A30 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A31 1.75917 0.00000 0.00000 -0.00002 -0.00002 1.75915 A32 1.75917 0.00000 0.00000 -0.00002 -0.00002 1.75915 A33 1.87512 0.00000 0.00000 0.00002 0.00002 1.87514 A34 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28245 A35 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12556 A36 1.70734 0.00000 0.00000 0.00010 0.00010 1.70744 A37 1.86990 0.00000 0.00000 0.00002 0.00002 1.86992 A38 1.56650 0.00000 0.00000 0.00000 0.00000 1.56650 A39 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A40 2.09502 0.00000 0.00000 -0.00004 -0.00004 2.09498 A41 2.21097 0.00000 0.00000 -0.00001 -0.00001 2.21096 A42 1.86991 0.00000 0.00000 0.00001 0.00001 1.86992 A43 1.70734 0.00000 0.00000 0.00010 0.00010 1.70744 A44 1.56651 0.00000 0.00000 -0.00001 -0.00001 1.56650 A45 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A46 2.21096 0.00000 0.00000 -0.00001 -0.00001 2.21096 A47 2.09502 0.00000 0.00000 -0.00004 -0.00004 2.09498 A48 1.87512 0.00000 0.00000 0.00002 0.00002 1.87514 A49 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28245 A50 2.12558 0.00000 0.00000 -0.00002 -0.00002 2.12556 A51 1.90735 -0.00001 0.00000 -0.00001 -0.00001 1.90734 A52 1.80144 0.00000 0.00000 -0.00001 -0.00001 1.80143 A53 1.80143 0.00000 0.00000 0.00000 0.00000 1.80143 D1 -0.58446 0.00000 0.00000 -0.00007 -0.00007 -0.58453 D2 1.51390 0.00000 0.00000 0.00001 0.00001 1.51391 D3 -2.76928 0.00001 0.00000 0.00004 0.00004 -2.76923 D4 2.98939 0.00000 0.00000 0.00001 0.00001 2.98939 D5 -1.19544 0.00000 0.00000 0.00009 0.00009 -1.19535 D6 0.80457 0.00000 0.00000 0.00012 0.00012 0.80469 D7 1.21084 0.00000 0.00000 -0.00005 -0.00005 1.21079 D8 -2.97399 0.00000 0.00000 0.00003 0.00003 -2.97396 D9 -0.97398 0.00000 0.00000 0.00006 0.00006 -0.97392 D10 0.61736 0.00000 0.00000 0.00006 0.00006 0.61743 D11 -2.77754 0.00000 0.00000 0.00006 0.00006 -2.77748 D12 -2.96650 0.00000 0.00000 -0.00001 -0.00001 -2.96651 D13 -0.07821 0.00000 0.00000 -0.00002 -0.00002 -0.07823 D14 -1.13172 0.00000 0.00000 0.00000 0.00000 -1.13172 D15 1.75657 0.00000 0.00000 -0.00001 -0.00001 1.75656 D16 -1.12669 0.00000 0.00000 0.00001 0.00001 -1.12668 D17 -3.06574 0.00000 0.00000 -0.00002 -0.00002 -3.06577 D18 1.11766 0.00000 0.00000 0.00001 0.00001 1.11766 D19 0.98339 0.00000 0.00000 0.00002 0.00002 0.98341 D20 -0.95566 0.00000 0.00000 -0.00002 -0.00002 -0.95568 D21 -3.05545 0.00000 0.00000 0.00001 0.00001 -3.05543 D22 3.10075 0.00000 0.00000 0.00001 0.00001 3.10076 D23 1.16170 0.00000 0.00000 -0.00003 -0.00003 1.16167 D24 -0.93808 0.00000 0.00000 0.00000 0.00000 -0.93808 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.07500 0.00000 0.00000 0.00005 0.00005 2.07505 D27 -2.17845 0.00000 0.00000 0.00009 0.00009 -2.17836 D28 -2.07500 0.00000 0.00000 -0.00005 -0.00005 -2.07505 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02973 0.00000 0.00000 0.00004 0.00004 2.02977 D31 2.17845 0.00000 0.00000 -0.00009 -0.00009 2.17836 D32 -2.02973 0.00000 0.00000 -0.00004 -0.00004 -2.02977 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.62542 0.00000 0.00000 -0.00014 -0.00014 0.62528 D35 -1.57492 0.00000 0.00000 -0.00006 -0.00006 -1.57498 D36 2.63993 0.00000 0.00000 -0.00012 -0.00012 2.63981 D37 0.58446 0.00000 0.00000 0.00007 0.00007 0.58453 D38 -2.98937 0.00000 0.00000 -0.00002 -0.00002 -2.98939 D39 -1.21083 0.00000 0.00000 0.00005 0.00005 -1.21079 D40 -1.51390 0.00000 0.00000 -0.00001 -0.00001 -1.51391 D41 1.19546 0.00000 0.00000 -0.00010 -0.00010 1.19535 D42 2.97400 0.00000 0.00000 -0.00003 -0.00003 2.97396 D43 2.76927 -0.00001 0.00000 -0.00004 -0.00004 2.76923 D44 -0.80455 0.00000 0.00000 -0.00013 -0.00013 -0.80469 D45 0.97398 0.00000 0.00000 -0.00006 -0.00006 0.97392 D46 1.57491 0.00000 0.00000 0.00008 0.00008 1.57498 D47 -0.62544 0.00000 0.00000 0.00016 0.00016 -0.62528 D48 -2.63995 0.00000 0.00000 0.00014 0.00014 -2.63981 D49 -0.61735 0.00000 0.00000 -0.00007 -0.00007 -0.61743 D50 2.77754 0.00000 0.00000 -0.00006 -0.00006 2.77748 D51 2.96649 0.00000 0.00000 0.00002 0.00002 2.96651 D52 0.07820 0.00000 0.00000 0.00003 0.00003 0.07823 D53 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D54 -1.75658 0.00000 0.00000 0.00002 0.00002 -1.75656 D55 3.06575 0.00000 0.00000 0.00001 0.00001 3.06577 D56 1.12670 0.00000 0.00000 -0.00003 -0.00003 1.12668 D57 -1.11765 0.00000 0.00000 -0.00002 -0.00002 -1.11766 D58 0.95567 0.00000 0.00000 0.00001 0.00001 0.95568 D59 -0.98338 0.00000 0.00000 -0.00003 -0.00003 -0.98341 D60 3.05546 0.00000 0.00000 -0.00002 -0.00002 3.05543 D61 -1.16169 0.00000 0.00000 0.00002 0.00002 -1.16167 D62 -3.10074 0.00000 0.00000 -0.00002 -0.00002 -3.10076 D63 0.93809 0.00000 0.00000 -0.00001 -0.00001 0.93808 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -2.88912 0.00000 0.00000 0.00002 0.00002 -2.88910 D66 2.88911 0.00000 0.00000 -0.00001 -0.00001 2.88910 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.32072 0.00000 0.00000 0.00007 0.00007 0.32079 D69 -0.32070 0.00000 0.00000 -0.00009 -0.00009 -0.32079 D70 -1.83726 0.00000 0.00000 -0.00017 -0.00017 -1.83742 D71 0.09665 0.00000 0.00000 -0.00011 -0.00011 0.09654 D72 2.80063 0.00000 0.00000 -0.00022 -0.00022 2.80041 D73 1.29567 0.00000 0.00000 -0.00007 -0.00007 1.29561 D74 -3.05360 0.00000 0.00000 0.00000 0.00000 -3.05361 D75 -0.34962 0.00000 0.00000 -0.00012 -0.00012 -0.34974 D76 -0.15973 0.00001 0.00000 0.00018 0.00018 -0.15954 D77 2.98959 0.00000 0.00000 0.00009 0.00009 2.98968 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 1.81994 0.00000 0.00000 0.00012 0.00012 1.82006 D80 -1.79680 0.00000 0.00000 0.00001 0.00001 -1.79679 D81 -1.81995 0.00000 0.00000 -0.00011 -0.00011 -1.82006 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.66645 0.00000 0.00000 -0.00011 -0.00011 2.66634 D84 1.79677 0.00000 0.00000 0.00002 0.00002 1.79679 D85 -2.66647 0.00000 0.00000 0.00013 0.00013 -2.66634 D86 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D87 0.64252 0.00000 0.00000 0.00007 0.00007 0.64259 D88 2.36869 0.00000 0.00000 0.00018 0.00018 2.36888 D89 -1.30107 0.00000 0.00000 0.00005 0.00005 -1.30102 D90 1.83726 0.00000 0.00000 0.00016 0.00016 1.83742 D91 -1.29566 0.00000 0.00000 0.00006 0.00006 -1.29561 D92 -0.09666 0.00000 0.00000 0.00011 0.00011 -0.09654 D93 3.05360 0.00000 0.00000 0.00001 0.00001 3.05361 D94 -2.80062 0.00000 0.00000 0.00020 0.00020 -2.80041 D95 0.34964 0.00000 0.00000 0.00010 0.00010 0.34974 D96 -0.64253 0.00000 0.00000 -0.00006 -0.00006 -0.64259 D97 1.30108 0.00000 0.00000 -0.00005 -0.00005 1.30102 D98 -2.36871 0.00000 0.00000 -0.00016 -0.00016 -2.36888 D99 0.15973 -0.00001 0.00000 -0.00019 -0.00019 0.15954 D100 -2.98959 0.00000 0.00000 -0.00009 -0.00009 -2.98968 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.831095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2692 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5581 -DE/DX = 0.0 ! ! R6 R(2,8) 1.098 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,7) 1.098 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(4,16) 2.2692 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4033 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0867 -DE/DX = 0.0 ! ! R17 R(9,21) 2.3488 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2018 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6089 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.6323 -DE/DX = 0.0 ! ! A3 A(2,1,17) 94.3202 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.9612 -DE/DX = 0.0 ! ! A5 A(6,1,17) 98.9622 -DE/DX = 0.0 ! ! A6 A(10,1,17) 98.6316 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7806 -DE/DX = 0.0 ! ! A8 A(1,2,8) 106.9969 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.5323 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.311 -DE/DX = 0.0 ! ! A11 A(3,2,9) 111.2024 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.6744 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7806 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.311 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.2024 -DE/DX = 0.0 ! ! A16 A(4,3,7) 106.9968 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.5324 -DE/DX = 0.0 ! ! A18 A(7,3,14) 105.6744 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.609 -DE/DX = 0.0 ! ! A20 A(3,4,11) 116.6324 -DE/DX = 0.0 ! ! A21 A(3,4,16) 94.3198 -DE/DX = 0.0 ! ! A22 A(5,4,11) 118.9614 -DE/DX = 0.0 ! ! A23 A(5,4,16) 98.9619 -DE/DX = 0.0 ! ! A24 A(11,4,16) 98.6316 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5049 -DE/DX = 0.0 ! ! A26 A(4,5,12) 120.0995 -DE/DX = 0.0 ! ! A27 A(6,5,12) 119.7809 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5049 -DE/DX = 0.0 ! ! A29 A(1,6,13) 120.0995 -DE/DX = 0.0 ! ! A30 A(5,6,13) 119.7809 -DE/DX = 0.0 ! ! A31 A(2,9,21) 100.7928 -DE/DX = 0.0 ! ! A32 A(3,14,20) 100.7928 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.4365 -DE/DX = 0.0 ! ! A34 A(16,15,23) 130.7749 -DE/DX = 0.0 ! ! A35 A(19,15,23) 121.7867 -DE/DX = 0.0 ! ! A36 A(4,16,15) 97.8233 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.1375 -DE/DX = 0.0 ! ! A38 A(4,16,20) 89.7538 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4992 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.0359 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.6793 -DE/DX = 0.0 ! ! A42 A(1,17,16) 107.138 -DE/DX = 0.0 ! ! A43 A(1,17,18) 97.8236 -DE/DX = 0.0 ! ! A44 A(1,17,21) 89.7542 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.499 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.6789 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.0358 -DE/DX = 0.0 ! ! A48 A(17,18,19) 107.4366 -DE/DX = 0.0 ! ! A49 A(17,18,22) 130.7748 -DE/DX = 0.0 ! ! A50 A(19,18,22) 121.7868 -DE/DX = 0.0 ! ! A51 A(15,19,18) 109.2833 -DE/DX = 0.0 ! ! A52 A(14,20,16) 103.215 -DE/DX = 0.0 ! ! A53 A(9,21,17) 103.2142 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.487 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 86.74 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -158.6678 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 171.2792 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -68.4938 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 46.0984 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 69.3761 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -170.3969 -DE/DX = 0.0 ! ! D9 D(17,1,2,9) -55.8047 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 35.3722 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -159.1412 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -169.968 -DE/DX = 0.0 ! ! D13 D(10,1,6,13) -4.4814 -DE/DX = 0.0 ! ! D14 D(17,1,6,5) -64.8426 -DE/DX = 0.0 ! ! D15 D(17,1,6,13) 100.6439 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -64.5547 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -175.6542 -DE/DX = 0.0 ! ! D18 D(2,1,17,21) 64.0371 -DE/DX = 0.0 ! ! D19 D(6,1,17,16) 56.344 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -54.7555 -DE/DX = 0.0 ! ! D21 D(6,1,17,21) -175.0642 -DE/DX = 0.0 ! ! D22 D(10,1,17,16) 177.66 -DE/DX = 0.0 ! ! D23 D(10,1,17,18) 66.5606 -DE/DX = 0.0 ! ! D24 D(10,1,17,21) -53.7481 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 118.8889 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -124.816 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -118.8889 -DE/DX = 0.0 ! ! D29 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 116.2951 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 124.816 -DE/DX = 0.0 ! ! D32 D(9,2,3,7) -116.2952 -DE/DX = 0.0 ! ! D33 D(9,2,3,14) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,2,9,21) 35.8339 -DE/DX = 0.0 ! ! D35 D(3,2,9,21) -90.2364 -DE/DX = 0.0 ! ! D36 D(8,2,9,21) 151.2571 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 33.4868 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) -171.2785 -DE/DX = 0.0 ! ! D39 D(2,3,4,16) -69.3757 -DE/DX = 0.0 ! ! D40 D(7,3,4,5) -86.7401 -DE/DX = 0.0 ! ! D41 D(7,3,4,11) 68.4946 -DE/DX = 0.0 ! ! D42 D(7,3,4,16) 170.3974 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) 158.6677 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -46.0976 -DE/DX = 0.0 ! ! D45 D(14,3,4,16) 55.8052 -DE/DX = 0.0 ! ! D46 D(2,3,14,20) 90.2354 -DE/DX = 0.0 ! ! D47 D(4,3,14,20) -35.8349 -DE/DX = 0.0 ! ! D48 D(7,3,14,20) -151.258 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -35.3716 -DE/DX = 0.0 ! ! D50 D(3,4,5,12) 159.1415 -DE/DX = 0.0 ! ! D51 D(11,4,5,6) 169.9676 -DE/DX = 0.0 ! ! D52 D(11,4,5,12) 4.4807 -DE/DX = 0.0 ! ! D53 D(16,4,5,6) 64.8425 -DE/DX = 0.0 ! ! D54 D(16,4,5,12) -100.6444 -DE/DX = 0.0 ! ! D55 D(3,4,16,15) 175.6548 -DE/DX = 0.0 ! ! D56 D(3,4,16,17) 64.5554 -DE/DX = 0.0 ! ! D57 D(3,4,16,20) -64.0365 -DE/DX = 0.0 ! ! D58 D(5,4,16,15) 54.756 -DE/DX = 0.0 ! ! D59 D(5,4,16,17) -56.3433 -DE/DX = 0.0 ! ! D60 D(5,4,16,20) 175.0648 -DE/DX = 0.0 ! ! D61 D(11,4,16,15) -66.56 -DE/DX = 0.0 ! ! D62 D(11,4,16,17) -177.6594 -DE/DX = 0.0 ! ! D63 D(11,4,16,20) 53.7487 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D65 D(4,5,6,13) -165.5344 -DE/DX = 0.0 ! ! D66 D(12,5,6,1) 165.534 -DE/DX = 0.0 ! ! D67 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D68 D(2,9,21,17) 18.3757 -DE/DX = 0.0 ! ! D69 D(3,14,20,16) -18.3749 -DE/DX = 0.0 ! ! D70 D(19,15,16,4) -105.267 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 5.5378 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 160.4645 -DE/DX = 0.0 ! ! D73 D(23,15,16,4) 74.2366 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -174.9586 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) -20.032 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -9.1516 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) 171.2907 -DE/DX = 0.0 ! ! D78 D(4,16,17,1) -0.0004 -DE/DX = 0.0 ! ! D79 D(4,16,17,18) 104.275 -DE/DX = 0.0 ! ! D80 D(4,16,17,21) -102.9489 -DE/DX = 0.0 ! ! D81 D(15,16,17,1) -104.2753 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 152.7762 -DE/DX = 0.0 ! ! D84 D(20,16,17,1) 102.9473 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -152.7773 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0012 -DE/DX = 0.0 ! ! D87 D(4,16,20,14) 36.8138 -DE/DX = 0.0 ! ! D88 D(15,16,20,14) 135.7161 -DE/DX = 0.0 ! ! D89 D(17,16,20,14) -74.5458 -DE/DX = 0.0 ! ! D90 D(1,17,18,19) 105.2674 -DE/DX = 0.0 ! ! D91 D(1,17,18,22) -74.2361 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -5.538 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 174.9585 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -160.4634 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) 20.0331 -DE/DX = 0.0 ! ! D96 D(1,17,21,9) -36.8143 -DE/DX = 0.0 ! ! D97 D(16,17,21,9) 74.5462 -DE/DX = 0.0 ! ! D98 D(18,17,21,9) -135.7172 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 9.1516 -DE/DX = 0.0 ! ! 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WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 16 minutes 51.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 15:21:02 2015.