Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3764. 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 04-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- Exo TS optimization and freq. calculation (AM1) ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71454 -2.29418 0.66915 C 0.71454 -2.29418 -0.66915 C -0.15581 -1.39345 -1.43926 C -1.41428 -1.07204 -0.77169 C -1.41428 -1.07204 0.77169 C -0.15581 -1.39345 1.43926 C 0.8101 0.14733 0.76354 C 0.8101 0.14733 -0.76354 C 0.16578 1.45024 -1.11401 O -0.15189 2.14544 0. C 0.16578 1.45024 1.11401 O -0.05257 1.83908 -2.25037 O -0.05257 1.83908 2.25037 H 1.14168 -3.09033 1.268 H 1.14168 -3.09033 -1.268 H -0.13773 -1.44021 -2.53238 H -1.9541 -1.95514 -1.1374 H -1.96504 -0.20051 -1.14325 H -1.9541 -1.95514 1.1374 H -1.96504 -0.20051 1.14325 H -0.13773 -1.44021 2.53238 H 1.26955 -0.26278 1.67185 H 1.26955 -0.26278 -1.67185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4703 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4703 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.94 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5434 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4604 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.94 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5271 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4952 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4952 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.351 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2207 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.351 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2207 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.585 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.537 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 113.1942 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.585 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 123.537 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 113.1942 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.9227 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 90.5379 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 119.1607 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 95.4536 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 118.7037 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 111.9407 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.2015 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 95.4178 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 116.9447 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.4605 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 109.819 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.2416 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 117.2015 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.4605 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 109.819 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 95.4178 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 116.9447 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.2416 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.9227 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 90.5379 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 119.1607 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 95.4536 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 118.7037 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 111.9407 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 110.3837 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 113.3215 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 67.874 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 103.556 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 145.8615 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 108.1839 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 110.3837 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 113.3215 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 67.874 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 103.556 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 145.8615 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 108.1839 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 110.883 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 124.949 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 124.1674 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 111.0904 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 110.883 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 124.949 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 124.1674 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -164.1966 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 164.1966 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.7064 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -65.5018 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) 178.8315 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -134.9958 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 128.796 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 13.1293 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.7064 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 65.5018 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -178.8315 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 134.9958 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -128.796 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -13.1293 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 29.2805 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -85.8708 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 162.8223 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -63.7387 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) -178.89 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 69.8031 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 177.5622 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 62.4109 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -48.896 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -55.7875 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -171.4132 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 87.5428 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 58.3082 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -57.3175 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -158.3615 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -177.733 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) 66.6412 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) -34.4028 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -107.1093 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 136.6174 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 107.1093 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2733 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -136.6174 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.2733 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -29.2805 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 63.7387 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) -177.5622 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 85.8708 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) 178.89 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -62.4109 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -162.8223 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -69.8031 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 48.896 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 55.7875 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) 171.4132 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -87.5428 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -58.3082 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) 57.3175 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 158.3615 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) 177.733 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) -66.6412 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) 34.4028 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 121.6029 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) -80.3306 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) -121.6029 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) 158.0665 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) 80.3306 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) -158.0665 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) -120.6743 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) 59.0513 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) -1.0632 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) 178.6625 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) 166.19 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) -14.0843 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) 120.6743 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) -59.0513 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) 1.0632 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) -178.6625 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) -166.19 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) 14.0843 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) -1.8272 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) 177.9011 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) 1.8272 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) -177.9011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714543 -2.294183 0.669150 2 6 0 0.714543 -2.294183 -0.669150 3 6 0 -0.155809 -1.393455 -1.439257 4 6 0 -1.414284 -1.072044 -0.771687 5 6 0 -1.414284 -1.072044 0.771687 6 6 0 -0.155809 -1.393455 1.439257 7 6 0 0.810101 0.147334 0.763545 8 6 0 0.810101 0.147334 -0.763545 9 6 0 0.165777 1.450239 -1.114007 10 8 0 -0.151891 2.145442 0.000000 11 6 0 0.165777 1.450239 1.114007 12 8 0 -0.052574 1.839084 -2.250371 13 8 0 -0.052574 1.839084 2.250371 14 1 0 1.141685 -3.090333 1.268001 15 1 0 1.141685 -3.090333 -1.268001 16 1 0 -0.137731 -1.440208 -2.532385 17 1 0 -1.954096 -1.955143 -1.137403 18 1 0 -1.965041 -0.200511 -1.143245 19 1 0 -1.954096 -1.955143 1.137403 20 1 0 -1.965041 -0.200511 1.143245 21 1 0 -0.137731 -1.440208 2.532385 22 1 0 1.269550 -0.262779 1.671853 23 1 0 1.269550 -0.262779 -1.671853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338300 0.000000 3 C 2.452387 1.470336 0.000000 4 C 2.846320 2.456835 1.460382 0.000000 5 C 2.456835 2.846320 2.564242 1.543373 0.000000 6 C 1.470336 2.452387 2.878514 2.564242 1.460382 7 C 2.445209 2.832446 2.856457 2.965081 2.536698 8 C 2.832446 2.445209 1.940000 2.536698 2.965081 9 C 4.183478 3.810477 2.880243 2.995945 3.523399 10 O 4.572607 4.572607 3.820375 3.541377 3.541377 11 C 3.810477 4.183478 3.835254 3.523399 2.995945 12 O 5.118200 4.491394 3.334347 3.537715 4.411547 13 O 4.491394 5.118200 4.906457 4.411547 3.537715 14 H 1.083941 2.137489 3.448497 3.842758 3.294358 15 H 2.137489 1.083941 2.142945 3.294358 3.842758 16 H 3.421325 2.219749 1.094276 2.205717 3.561182 17 H 3.240404 2.730539 1.907996 1.097730 2.171609 18 H 3.853363 3.433423 2.187249 1.095883 2.174826 19 H 2.730539 3.240404 3.191945 2.171609 1.097730 20 H 3.433423 3.853363 3.371313 2.174826 1.095883 21 H 2.219749 3.421325 3.971958 3.561182 2.205717 22 H 2.332391 3.148798 3.604037 3.718704 2.944176 23 H 3.148798 2.332391 1.834169 2.944176 3.718704 6 7 8 9 10 6 C 0.000000 7 C 1.940000 0.000000 8 C 2.856457 1.527090 0.000000 9 C 3.835254 2.374430 1.495172 0.000000 10 O 3.820375 2.345392 2.345392 1.351011 0.000000 11 C 2.880243 1.495172 2.374430 2.228014 1.351011 12 O 4.906457 3.562291 2.411821 1.220738 2.273300 13 O 3.334347 2.411821 3.562291 3.393806 2.273300 14 H 2.142945 3.293465 3.836615 5.219497 5.540262 15 H 3.448497 3.836615 3.293465 4.646817 5.540262 16 H 3.971958 3.779130 2.558802 3.233975 4.389767 17 H 3.191945 3.959142 3.492989 4.011364 4.621302 18 H 3.371313 3.385005 2.822513 2.695592 3.177738 19 H 1.907996 3.492989 3.959142 4.599928 4.621302 20 H 2.187249 2.822513 3.385005 3.515757 3.177738 21 H 1.094276 2.558802 3.779130 4.662936 4.389767 22 H 1.834169 1.097411 2.512061 3.451632 3.258085 23 H 3.604037 2.512061 1.097411 2.112804 3.258085 11 12 13 14 15 11 C 0.000000 12 O 3.393806 0.000000 13 O 1.220738 4.500743 0.000000 14 H 4.646817 6.172872 5.166281 0.000000 15 H 5.219497 5.166281 6.172872 2.536001 0.000000 16 H 4.662936 3.292497 5.799634 4.336213 2.441001 17 H 4.599928 4.387556 5.430374 4.081481 3.299935 18 H 3.515757 3.007192 4.397057 4.880259 4.244806 19 H 4.011364 5.430374 4.387556 3.299935 4.081481 20 H 2.695592 4.397057 3.007192 4.244806 4.880259 21 H 3.233975 5.799634 3.292497 2.441001 4.336213 22 H 2.112804 4.642164 2.549613 2.859109 4.080950 23 H 3.451632 2.549613 4.642164 4.080950 2.859109 16 17 18 19 20 16 H 0.000000 17 H 2.347406 0.000000 18 H 2.608758 1.754676 0.000000 19 H 4.126946 2.274807 2.877536 0.000000 20 H 4.287909 2.877536 2.286490 1.754676 0.000000 21 H 5.064769 4.126946 4.287909 2.347406 2.608758 22 H 4.587199 4.598686 4.288500 3.679895 3.278091 23 H 2.026645 3.679895 3.278091 4.598686 4.288500 21 22 23 21 H 0.000000 22 H 2.026645 0.000000 23 H 4.587199 3.343706 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781969 2.229369 0.669150 2 6 0 -0.781969 2.229369 -0.669150 3 6 0 0.098766 1.338792 -1.439257 4 6 0 1.360883 1.031993 -0.771687 5 6 0 1.360883 1.031993 0.771687 6 6 0 0.098766 1.338792 1.439257 7 6 0 -0.849216 -0.213091 0.763545 8 6 0 -0.849216 -0.213091 -0.763545 9 6 0 -0.189830 -1.508439 -1.114007 10 8 0 0.135877 -2.199912 0.000000 11 6 0 -0.189830 -1.508439 1.114007 12 8 0 0.033015 -1.894726 -2.250371 13 8 0 0.033015 -1.894726 2.250371 14 1 0 -1.218313 3.020514 1.268001 15 1 0 -1.218313 3.020514 -1.268001 16 1 0 0.080147 1.385333 -2.532385 17 1 0 1.890421 1.921291 -1.137403 18 1 0 1.921707 0.166904 -1.143245 19 1 0 1.890421 1.921291 1.137403 20 1 0 1.921707 0.166904 1.143245 21 1 0 0.080147 1.385333 2.532385 22 1 0 -1.313389 0.191668 1.671853 23 1 0 -1.313389 0.191668 -1.671853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2431757 0.8966921 0.6544405 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2522084019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=1.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.569832101723E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.31D-02 Max=1.04D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.71D-03 Max=2.75D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.86D-04 Max=5.72D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.25D-04 Max=1.22D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.57D-05 Max=3.77D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=5.83D-06 Max=1.22D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.40D-06 Max=1.80D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=2.54D-07 Max=2.43D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 16 RMS=4.27D-08 Max=3.84D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 0 RMS=5.53D-09 Max=5.78D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.58257 -1.48519 -1.44764 -1.38756 -1.22009 Alpha occ. eigenvalues -- -1.19702 -1.18460 -0.98197 -0.90000 -0.89492 Alpha occ. eigenvalues -- -0.86235 -0.77838 -0.68217 -0.67264 -0.66612 Alpha occ. eigenvalues -- -0.66291 -0.62826 -0.59407 -0.58435 -0.57158 Alpha occ. eigenvalues -- -0.55013 -0.54857 -0.54776 -0.54164 -0.52383 Alpha occ. eigenvalues -- -0.47679 -0.46779 -0.45970 -0.45392 -0.44347 Alpha occ. eigenvalues -- -0.42104 -0.41605 -0.36857 -0.33690 Alpha virt. eigenvalues -- -0.02208 -0.00853 0.02632 0.06367 0.06444 Alpha virt. eigenvalues -- 0.07069 0.09445 0.10449 0.10868 0.11051 Alpha virt. eigenvalues -- 0.11084 0.11420 0.12472 0.12957 0.14017 Alpha virt. eigenvalues -- 0.14497 0.15234 0.15306 0.15565 0.15746 Alpha virt. eigenvalues -- 0.16220 0.16267 0.17161 0.17835 0.18888 Alpha virt. eigenvalues -- 0.21354 0.22494 0.23220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147973 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147973 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069696 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.233757 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.233757 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.670491 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.219306 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.670491 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.284913 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.284913 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851695 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.924439 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885782 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.924439 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.885782 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851695 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.802910 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.802910 Mulliken charges: 1 1 C -0.155909 2 C -0.155909 3 C -0.069696 4 C -0.147973 5 C -0.147973 6 C -0.069696 7 C -0.233757 8 C -0.233757 9 C 0.329509 10 O -0.219306 11 C 0.329509 12 O -0.284913 13 O -0.284913 14 H 0.137216 15 H 0.137216 16 H 0.148305 17 H 0.075561 18 H 0.114218 19 H 0.075561 20 H 0.114218 21 H 0.148305 22 H 0.197090 23 H 0.197090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C -0.018692 3 C 0.078609 4 C 0.041806 5 C 0.041806 6 C 0.078609 7 C -0.036666 8 C -0.036666 9 C 0.329509 10 O -0.219306 11 C 0.329509 12 O -0.284913 13 O -0.284913 APT charges: 1 1 C -0.155909 2 C -0.155909 3 C -0.069696 4 C -0.147973 5 C -0.147973 6 C -0.069696 7 C -0.233757 8 C -0.233757 9 C 0.329509 10 O -0.219306 11 C 0.329509 12 O -0.284913 13 O -0.284913 14 H 0.137216 15 H 0.137216 16 H 0.148305 17 H 0.075561 18 H 0.114218 19 H 0.075561 20 H 0.114218 21 H 0.148305 22 H 0.197090 23 H 0.197090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C -0.018692 3 C 0.078609 4 C 0.041806 5 C 0.041806 6 C 0.078609 7 C -0.036666 8 C -0.036666 9 C 0.329509 10 O -0.219306 11 C 0.329509 12 O -0.284913 13 O -0.284913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2303 Y= 5.8780 Z= 0.0000 Tot= 5.8825 N-N= 4.722522084019D+02 E-N=-8.460431756121D+02 KE=-4.726618225340D+01 Symmetry A' KE=-2.850174857276D+01 Symmetry A" KE=-1.876443368063D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.485 -0.247 84.410 0.000 0.000 114.830 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031571007 -0.017217403 0.027364162 2 6 -0.031571007 -0.017217403 -0.027364162 3 6 0.047212966 0.036560661 0.056226468 4 6 -0.023202328 -0.019572431 0.022431591 5 6 -0.023202328 -0.019572431 -0.022431591 6 6 0.047212966 0.036560661 -0.056226468 7 6 -0.020396044 -0.019253502 -0.028481152 8 6 -0.020396044 -0.019253502 0.028481152 9 6 0.019033402 -0.051930756 -0.037556761 10 8 -0.035970188 0.078744029 0.000000000 11 6 0.019033402 -0.051930756 0.037556761 12 8 -0.009741610 0.021835565 -0.000377560 13 8 -0.009741610 0.021835565 0.000377560 14 1 0.017976626 -0.005452930 0.003429817 15 1 0.017976626 -0.005452930 -0.003429817 16 1 0.000826713 0.002450095 -0.004512290 17 1 -0.031577495 -0.017912985 0.001816814 18 1 0.000495449 0.016895652 -0.006278658 19 1 -0.031577495 -0.017912985 -0.001816814 20 1 0.000495449 0.016895652 0.006278658 21 1 0.000826713 0.002450095 0.004512290 22 1 0.048928422 0.014226018 -0.012950906 23 1 0.048928422 0.014226018 0.012950906 ------------------------------------------------------------------- Cartesian Forces: Max 0.078744029 RMS 0.027124246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043862571 RMS 0.013091031 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 --- -0.04411 -0.01433 0.00110 0.00323 0.00743 Eigenvalues --- 0.00879 0.01260 0.01279 0.01373 0.01424 Eigenvalues --- 0.01833 0.02256 0.02712 0.02938 0.03247 Eigenvalues --- 0.03490 0.03594 0.04039 0.04044 0.04157 Eigenvalues --- 0.04283 0.04480 0.05139 0.05232 0.07477 Eigenvalues --- 0.07972 0.08632 0.08975 0.09680 0.10073 Eigenvalues --- 0.10715 0.10870 0.11781 0.12582 0.14141 Eigenvalues --- 0.15061 0.16464 0.17817 0.18312 0.18340 Eigenvalues --- 0.30288 0.31564 0.33006 0.34017 0.35018 Eigenvalues --- 0.35566 0.35645 0.36616 0.37295 0.37609 Eigenvalues --- 0.37834 0.38175 0.39991 0.42499 0.42982 Eigenvalues --- 0.44463 0.47545 0.52891 0.56190 0.69076 Eigenvalues --- 0.70337 1.18230 1.18993 Eigenvectors required to have negative eigenvalues: R7 R15 D64 D68 D67 1 -0.47142 -0.47142 -0.21094 0.21094 -0.18494 D69 D5 D11 D44 D17 1 0.18494 0.15958 -0.15958 -0.15485 0.15485 RFO step: Lambda0=1.741987342D-02 Lambda=-9.21653751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.03235832 RMS(Int)= 0.00244794 Iteration 2 RMS(Cart)= 0.00380689 RMS(Int)= 0.00033718 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00033717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033717 ClnCor: largest displacement from symmetrization is 1.65D-01 for atom 21. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52902 -0.00345 0.00000 0.01669 0.01672 2.54574 R2 2.77853 -0.01209 0.00000 -0.02956 -0.02937 2.74916 R3 2.04835 0.01298 0.00000 0.00901 0.00901 2.05736 R4 2.77853 -0.01209 0.00000 -0.04607 -0.04622 2.73232 R5 2.04835 0.01298 0.00000 0.01008 0.01008 2.05843 R6 2.75972 0.03888 0.00000 0.00956 0.00986 2.76958 R7 3.66607 0.00973 0.00000 0.23233 0.23192 3.89799 R8 2.06788 0.00442 0.00000 0.00049 0.00049 2.06837 R9 2.91655 -0.02533 0.00000 -0.01288 -0.01270 2.90385 R10 2.07441 0.02933 0.00000 0.02037 0.02037 2.09478 R11 2.07092 0.01532 0.00000 0.01135 0.01135 2.08227 R12 2.75972 0.03888 0.00000 0.01882 0.01869 2.77841 R13 2.07441 0.02933 0.00000 0.01824 0.01824 2.09265 R14 2.07092 0.01532 0.00000 0.01103 0.01103 2.08194 R15 3.66607 0.00973 0.00000 0.03611 0.03637 3.70244 R16 2.06788 0.00442 0.00000 0.00362 0.00362 2.07150 R17 2.88578 -0.03710 0.00000 -0.09145 -0.09160 2.79418 R18 2.82547 0.01521 0.00000 0.00980 0.00991 2.83538 R19 2.07381 0.00445 0.00000 0.00037 0.00037 2.07417 R20 2.82547 0.01521 0.00000 0.00158 0.00151 2.82697 R21 2.07381 0.00445 0.00000 -0.01020 -0.01020 2.06361 R22 2.55304 0.04386 0.00000 0.02722 0.02710 2.58015 R23 2.30686 0.00905 0.00000 0.00075 0.00075 2.30761 R24 2.55304 0.04386 0.00000 0.02321 0.02322 2.57626 R25 2.30686 0.00905 0.00000 -0.00047 -0.00047 2.30639 A1 2.12206 -0.00702 0.00000 -0.00480 -0.00463 2.11743 A2 2.15613 -0.00093 0.00000 -0.01072 -0.01105 2.14507 A3 1.97561 0.01064 0.00000 0.02248 0.02222 1.99783 A4 2.12206 -0.00702 0.00000 -0.00380 -0.00390 2.11816 A5 2.15613 -0.00093 0.00000 -0.01324 -0.01334 2.14279 A6 1.97561 0.01064 0.00000 0.02183 0.02184 1.99745 A7 1.98833 0.01230 0.00000 0.02975 0.02913 2.01745 A8 1.58018 0.01252 0.00000 -0.01311 -0.01286 1.56733 A9 2.07975 -0.01025 0.00000 0.00275 0.00212 2.08186 A10 1.66598 0.00647 0.00000 -0.03727 -0.03693 1.62905 A11 2.07177 -0.00662 0.00000 0.00384 0.00265 2.07442 A12 1.95373 -0.00724 0.00000 -0.01108 -0.01100 1.94274 A13 2.04555 -0.01214 0.00000 -0.00816 -0.00779 2.03776 A14 1.66535 0.02155 0.00000 0.02410 0.02402 1.68938 A15 2.04107 -0.00461 0.00000 -0.01014 -0.01025 2.03082 A16 1.91045 -0.00660 0.00000 -0.01132 -0.01118 1.89927 A17 1.91670 0.00680 0.00000 0.01065 0.01033 1.92703 A18 1.85427 -0.00311 0.00000 -0.00453 -0.00440 1.84986 A19 2.04555 -0.01214 0.00000 -0.00951 -0.00965 2.03590 A20 1.91045 -0.00660 0.00000 -0.01288 -0.01273 1.89772 A21 1.91670 0.00680 0.00000 0.01174 0.01157 1.92827 A22 1.66535 0.02155 0.00000 0.03175 0.03188 1.69724 A23 2.04107 -0.00461 0.00000 -0.01591 -0.01586 2.02521 A24 1.85427 -0.00311 0.00000 -0.00316 -0.00303 1.85124 A25 1.98833 0.01230 0.00000 0.01563 0.01522 2.00354 A26 1.58018 0.01252 0.00000 0.02275 0.02303 1.60322 A27 2.07975 -0.01025 0.00000 -0.00954 -0.00952 2.07023 A28 1.66598 0.00647 0.00000 0.01197 0.01137 1.67735 A29 2.07177 -0.00662 0.00000 -0.00575 -0.00547 2.06630 A30 1.95373 -0.00724 0.00000 -0.02957 -0.02958 1.92415 A31 1.92656 -0.00277 0.00000 -0.00636 -0.00602 1.92054 A32 1.97783 -0.01424 0.00000 -0.02546 -0.02510 1.95273 A33 1.18463 0.01564 0.00000 0.04177 0.04311 1.22774 A34 1.80739 0.01135 0.00000 0.01695 0.01656 1.82395 A35 2.54576 -0.01575 0.00000 -0.04075 -0.04133 2.50444 A36 1.88816 0.00126 0.00000 0.01321 0.01341 1.90157 A37 1.92656 -0.00277 0.00000 -0.00682 -0.00740 1.91916 A38 1.97783 -0.01424 0.00000 -0.02192 -0.02193 1.95591 A39 1.18463 0.01564 0.00000 -0.02818 -0.02800 1.15663 A40 1.80739 0.01135 0.00000 0.01753 0.01765 1.82504 A41 2.54576 -0.01575 0.00000 -0.00615 -0.00723 2.53853 A42 1.88816 0.00126 0.00000 0.00576 0.00504 1.89320 A43 1.93527 0.00251 0.00000 -0.00384 -0.00389 1.93138 A44 2.18077 0.02425 0.00000 0.03457 0.03459 2.21537 A45 2.16713 -0.02675 0.00000 -0.03073 -0.03070 2.13643 A46 1.93889 -0.02767 0.00000 -0.02469 -0.02467 1.91422 A47 1.93527 0.00251 0.00000 -0.00600 -0.00580 1.92947 A48 2.18077 0.02425 0.00000 0.03139 0.03129 2.21206 A49 2.16713 -0.02675 0.00000 -0.02539 -0.02549 2.14164 D1 0.00000 0.00000 0.00000 -0.01934 -0.01913 -0.01913 D2 -2.86577 -0.01394 0.00000 -0.04470 -0.04431 -2.91008 D3 2.86577 0.01394 0.00000 0.01612 0.01591 2.88168 D4 0.00000 0.00000 0.00000 -0.00924 -0.00927 -0.00927 D5 0.53593 0.01652 0.00000 0.00026 0.00031 0.53624 D6 -1.14322 0.00312 0.00000 -0.02393 -0.02392 -1.16714 D7 3.12120 0.00671 0.00000 -0.00061 -0.00071 3.12049 D8 -2.35612 0.00528 0.00000 -0.02741 -0.02745 -2.38357 D9 2.24791 -0.00811 0.00000 -0.05160 -0.05168 2.19623 D10 0.22915 -0.00453 0.00000 -0.02828 -0.02848 0.20067 D11 -0.53593 -0.01652 0.00000 0.03292 0.03311 -0.50281 D12 1.14322 -0.00312 0.00000 -0.01205 -0.01230 1.13092 D13 -3.12120 -0.00671 0.00000 -0.03251 -0.03263 3.12935 D14 2.35612 -0.00528 0.00000 0.05114 0.05152 2.40765 D15 -2.24791 0.00811 0.00000 0.00617 0.00611 -2.24180 D16 -0.22915 0.00453 0.00000 -0.01429 -0.01422 -0.24337 D17 0.51104 0.01452 0.00000 -0.03137 -0.03169 0.47935 D18 -1.49873 0.01329 0.00000 -0.03000 -0.03046 -1.52918 D19 2.84179 0.00572 0.00000 -0.03573 -0.03611 2.80568 D20 -1.11245 -0.00363 0.00000 -0.00374 -0.00308 -1.11553 D21 -3.12222 -0.00486 0.00000 -0.00237 -0.00185 -3.12407 D22 1.21829 -0.01242 0.00000 -0.00811 -0.00750 1.21080 D23 3.09904 0.00347 0.00000 0.03331 0.03353 3.13257 D24 1.08928 0.00224 0.00000 0.03469 0.03476 1.12404 D25 -0.85340 -0.00532 0.00000 0.02895 0.02911 -0.82429 D26 -0.97368 -0.00274 0.00000 0.00542 0.00537 -0.96831 D27 -2.99173 -0.00633 0.00000 0.00151 0.00152 -2.99020 D28 1.52791 -0.01809 0.00000 -0.00214 -0.00226 1.52565 D29 1.01767 0.01134 0.00000 0.03195 0.03206 1.04973 D30 -1.00038 0.00775 0.00000 0.02804 0.02822 -0.97216 D31 -2.76393 -0.00401 0.00000 0.02439 0.02444 -2.73949 D32 -3.10203 0.00451 0.00000 0.01157 0.01178 -3.09024 D33 1.16311 0.00093 0.00000 0.00767 0.00794 1.17105 D34 -0.60044 -0.01084 0.00000 0.00401 0.00415 -0.59629 D35 0.00000 0.00000 0.00000 0.01780 0.01782 0.01782 D36 -1.86941 -0.01610 0.00000 -0.00830 -0.00839 -1.87780 D37 2.38442 -0.01243 0.00000 -0.00377 -0.00392 2.38050 D38 1.86941 0.01610 0.00000 0.03611 0.03628 1.90569 D39 0.00000 0.00000 0.00000 0.01002 0.01007 0.01007 D40 -2.02935 0.00367 0.00000 0.01454 0.01455 -2.01480 D41 -2.38442 0.01243 0.00000 0.03022 0.03035 -2.35407 D42 2.02935 -0.00367 0.00000 0.00412 0.00414 2.03350 D43 0.00000 0.00000 0.00000 0.00865 0.00862 0.00862 D44 -0.51104 -0.01452 0.00000 0.00160 0.00129 -0.50975 D45 1.11245 0.00363 0.00000 0.03387 0.03403 1.14648 D46 -3.09904 -0.00347 0.00000 0.00381 0.00373 -3.09532 D47 1.49873 -0.01329 0.00000 0.00259 0.00236 1.50109 D48 3.12222 0.00486 0.00000 0.03487 0.03509 -3.12587 D49 -1.08928 -0.00224 0.00000 0.00481 0.00479 -1.08448 D50 -2.84179 -0.00572 0.00000 0.01265 0.01231 -2.82948 D51 -1.21829 0.01242 0.00000 0.04492 0.04504 -1.17325 D52 0.85340 0.00532 0.00000 0.01486 0.01474 0.86814 D53 0.97368 0.00274 0.00000 0.01395 0.01434 0.98802 D54 2.99173 0.00633 0.00000 0.01525 0.01579 3.00752 D55 -1.52791 0.01809 0.00000 0.05372 0.05326 -1.47465 D56 -1.01767 -0.01134 0.00000 -0.00488 -0.00457 -1.02224 D57 1.00038 -0.00775 0.00000 -0.00358 -0.00312 0.99726 D58 2.76393 0.00401 0.00000 0.03489 0.03435 2.79828 D59 3.10203 -0.00451 0.00000 0.00654 0.00680 3.10883 D60 -1.16311 -0.00093 0.00000 0.00784 0.00825 -1.15486 D61 0.60044 0.01084 0.00000 0.04631 0.04572 0.64616 D62 0.00000 0.00000 0.00000 -0.01713 -0.01673 -0.01673 D63 2.12237 -0.01163 0.00000 -0.03632 -0.03623 2.08614 D64 -1.40203 -0.02199 0.00000 0.04375 0.04402 -1.35801 D65 -2.12237 0.01163 0.00000 0.00634 0.00644 -2.11593 D66 0.00000 0.00000 0.00000 -0.01285 -0.01306 -0.01306 D67 2.75878 -0.01037 0.00000 0.06723 0.06720 2.82598 D68 1.40203 0.02199 0.00000 0.04324 0.04278 1.44481 D69 -2.75878 0.01037 0.00000 0.02406 0.02328 -2.73551 D70 0.00000 0.00000 0.00000 0.10413 0.10353 0.10353 D71 -2.10616 0.00409 0.00000 0.02047 0.02039 -2.08578 D72 1.03064 0.00561 0.00000 0.02125 0.02146 1.05210 D73 -0.01856 0.00049 0.00000 0.01021 0.01032 -0.00824 D74 3.11825 0.00201 0.00000 0.01100 0.01139 3.12964 D75 2.90056 -0.01068 0.00000 -0.02510 -0.02608 2.87448 D76 -0.24582 -0.00916 0.00000 -0.02431 -0.02501 -0.27083 D77 2.10616 -0.00409 0.00000 0.00375 0.00312 2.10929 D78 -1.03064 -0.00561 0.00000 0.00372 0.00339 -1.02725 D79 0.01856 -0.00049 0.00000 0.01235 0.01253 0.03109 D80 -3.11825 -0.00201 0.00000 0.01232 0.01280 -3.10545 D81 -2.90056 0.01068 0.00000 -0.03016 -0.03081 -2.93138 D82 0.24582 0.00916 0.00000 -0.03019 -0.03054 0.21527 D83 -0.03189 0.00158 0.00000 -0.00573 -0.00565 -0.03754 D84 3.10496 0.00325 0.00000 -0.00549 -0.00570 3.09926 D85 0.03189 -0.00158 0.00000 -0.00348 -0.00335 0.02854 D86 -3.10496 -0.00325 0.00000 -0.00444 -0.00455 -3.10951 Item Value Threshold Converged? Maximum Force 0.043863 0.000450 NO RMS Force 0.013091 0.000300 NO Maximum Displacement 0.140539 0.001800 NO RMS Displacement 0.034249 0.001200 NO Predicted change in Energy=-2.381369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705881 -2.304514 0.667084 2 6 0 0.702044 -2.328365 -0.679849 3 6 0 -0.170172 -1.465829 -1.445250 4 6 0 -1.425959 -1.091845 -0.788660 5 6 0 -1.421689 -1.063925 0.747731 6 6 0 -0.150765 -1.392886 1.409724 7 6 0 0.835381 0.168410 0.755110 8 6 0 0.838272 0.182467 -0.723439 9 6 0 0.156470 1.462908 -1.088878 10 8 0 -0.181880 2.165433 0.031912 11 6 0 0.166673 1.454691 1.141841 12 8 0 -0.091534 1.866900 -2.214249 13 8 0 -0.058323 1.848729 2.274850 14 1 0 1.163423 -3.086219 1.271134 15 1 0 1.164472 -3.128293 -1.256733 16 1 0 -0.137035 -1.505112 -2.538578 17 1 0 -2.017097 -1.965718 -1.128795 18 1 0 -1.940897 -0.203168 -1.187722 19 1 0 -2.001789 -1.930312 1.120759 20 1 0 -1.941867 -0.166275 1.118433 21 1 0 -0.126665 -1.424834 2.505185 22 1 0 1.343920 -0.247414 1.634437 23 1 0 1.281488 -0.243386 -1.626049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.435737 1.445879 0.000000 4 C 2.852105 2.463578 1.465597 0.000000 5 C 2.464167 2.854301 2.556753 1.536651 0.000000 6 C 1.454793 2.443096 2.855971 2.559225 1.470271 7 C 2.477877 2.882841 2.919496 3.014154 2.571589 8 C 2.852395 2.514903 2.062729 2.599013 2.970734 9 C 4.192699 3.852104 2.968366 3.020095 3.499800 10 O 4.601303 4.634883 3.920230 3.582029 3.532460 11 C 3.827240 4.232811 3.916113 3.570456 3.003605 12 O 5.132119 4.537003 3.421203 3.545020 4.374057 13 O 4.518667 5.172671 4.983768 4.461221 3.560114 14 H 1.088707 2.143257 3.432620 3.863312 3.323616 15 H 2.142425 1.089274 2.140233 3.328144 3.868813 16 H 3.409666 2.199244 1.094536 2.212313 3.555954 17 H 3.279417 2.779711 1.939372 1.108508 2.165431 18 H 3.855048 3.429217 2.190000 1.101888 2.180930 19 H 2.770799 3.272820 3.186686 2.163444 1.107381 20 H 3.433126 3.859885 3.376420 2.181707 1.101718 21 H 2.201269 3.412854 3.950887 3.556468 2.212688 22 H 2.361043 3.177780 3.641631 3.775804 3.016874 23 H 3.136564 2.361819 1.906403 2.958272 3.689889 6 7 8 9 10 6 C 0.000000 7 C 1.959247 0.000000 8 C 2.830250 1.478618 0.000000 9 C 3.806962 2.353069 1.495970 0.000000 10 O 3.815883 2.354981 2.354446 1.365354 0.000000 11 C 2.877711 1.500417 2.355603 2.230757 1.363300 12 O 4.874720 3.544169 2.434003 1.221137 2.267713 13 O 3.356346 2.435526 3.545426 3.392589 2.268554 14 H 2.147947 3.311571 3.842962 5.222850 5.561058 15 H 3.442597 3.876088 3.369264 4.703548 5.612201 16 H 3.949921 3.820295 2.663434 3.316160 4.481332 17 H 3.202407 4.029917 3.596130 4.059736 4.667084 18 H 3.371457 3.408868 2.843950 2.680397 3.192478 19 H 1.949004 3.547939 3.991347 4.588521 4.612243 20 H 2.190312 2.820837 3.353101 3.453907 3.116880 21 H 1.096192 2.554745 3.733435 4.619146 4.360063 22 H 1.896493 1.097606 2.449501 3.428073 3.273833 23 H 3.548044 2.457337 1.092015 2.113210 3.269968 11 12 13 14 15 11 C 0.000000 12 O 3.391154 0.000000 13 O 1.220491 4.489258 0.000000 14 H 4.650816 6.185160 5.182068 0.000000 15 H 5.268064 5.238926 6.223990 2.528217 0.000000 16 H 4.732670 3.387879 5.867158 4.324928 2.443719 17 H 4.650144 4.424360 5.474633 4.138948 3.389739 18 H 3.552071 2.959574 4.443396 4.898444 4.266665 19 H 4.020065 5.402793 4.403424 3.373026 4.136766 20 H 2.659702 4.320220 2.990865 4.265234 4.905538 21 H 3.199440 5.754112 3.282368 2.438731 4.326758 22 H 2.127375 4.619874 2.601967 2.867644 4.085404 23 H 3.433292 2.585436 4.624830 4.060703 2.910803 16 17 18 19 20 16 H 0.000000 17 H 2.394635 0.000000 18 H 2.602650 1.765180 0.000000 19 H 4.129026 2.249885 2.883716 0.000000 20 H 4.292276 2.879877 2.306450 1.765056 0.000000 21 H 5.044413 4.131841 4.292024 2.385002 2.608067 22 H 4.603161 4.678083 4.330884 3.780183 3.327046 23 H 2.106388 3.754244 3.252309 4.601151 4.234164 21 22 23 21 H 0.000000 22 H 2.075364 0.000000 23 H 4.521704 3.261087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214835 0.762234 -0.761219 2 6 0 2.292909 -0.582538 -0.778713 3 6 0 1.469623 -1.395438 0.088443 4 6 0 1.080636 -0.773835 1.357409 5 6 0 0.990868 0.760060 1.377476 6 6 0 1.281668 1.454223 0.114437 7 6 0 -0.260676 0.752311 -0.868998 8 6 0 -0.215241 -0.725381 -0.894973 9 6 0 -1.473857 -1.152645 -0.208491 10 8 0 -2.217902 -0.066462 0.153165 11 6 0 -1.555516 1.076480 -0.183757 12 8 0 -1.830021 -2.297085 0.025136 13 8 0 -1.992830 2.189067 0.062220 14 1 0 2.967519 1.404307 -1.215634 15 1 0 3.111286 -1.119486 -1.256693 16 1 0 1.552582 -2.485652 0.037833 17 1 0 1.972683 -1.087439 1.935937 18 1 0 0.213328 -1.216311 1.873306 19 1 0 1.846635 1.158821 1.956220 20 1 0 0.083660 1.086187 1.910765 21 1 0 1.269287 2.550322 0.107266 22 1 0 0.114908 1.655413 -1.367076 23 1 0 0.242658 -1.603151 -1.355781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458883 0.8776110 0.6484252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8338139724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.512255 0.487432 0.505303 0.494645 Ang= 118.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.330883006947E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0007 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 -0.028613316 -0.014609690 0.027798618 2 6 -0.027608257 -0.016001865 -0.025982312 3 6 0.032664334 0.022248472 0.042797628 4 6 -0.017666524 -0.017004834 0.014983662 5 6 -0.017648399 -0.019021513 -0.013685904 6 6 0.034176803 0.024385652 -0.047809988 7 6 -0.015444438 -0.015557874 -0.015930212 8 6 -0.015214198 -0.005156660 0.019816704 9 6 0.014560099 -0.038628522 -0.028452228 10 8 -0.027834294 0.056523930 0.000645417 11 6 0.014372793 -0.038896593 0.027606372 12 8 -0.007743633 0.016437823 0.001103958 13 8 -0.007594723 0.016495561 -0.000715902 14 1 0.015996619 -0.002077841 0.002117058 15 1 0.016022987 -0.002060201 -0.002031836 16 1 0.000932203 0.004129680 -0.003702825 17 1 -0.024782726 -0.010825805 0.002089214 18 1 0.002398944 0.013086184 -0.004891756 19 1 -0.024400191 -0.011243042 -0.001380206 20 1 0.002150356 0.013275916 0.004128127 21 1 0.000058199 0.003378405 0.003373732 22 1 0.040872644 0.013020082 -0.013425027 23 1 0.040344716 0.008102734 0.011547705 ------------------------------------------------------------------- Cartesian Forces: Max 0.056523930 RMS 0.020826587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032128605 RMS 0.010132083 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 --- -0.04950 -0.00964 0.00110 0.00323 0.00742 Eigenvalues --- 0.00877 0.01256 0.01280 0.01373 0.01417 Eigenvalues --- 0.01833 0.02255 0.02727 0.02937 0.03257 Eigenvalues --- 0.03484 0.03592 0.04035 0.04043 0.04154 Eigenvalues --- 0.04286 0.04480 0.05137 0.05229 0.07476 Eigenvalues --- 0.07960 0.08631 0.08974 0.09678 0.10065 Eigenvalues --- 0.10698 0.10864 0.11742 0.12429 0.14136 Eigenvalues --- 0.15061 0.16455 0.17842 0.18302 0.18380 Eigenvalues --- 0.30272 0.31603 0.33006 0.34022 0.35016 Eigenvalues --- 0.35566 0.35646 0.36609 0.37294 0.37608 Eigenvalues --- 0.37838 0.38174 0.39991 0.42457 0.42978 Eigenvalues --- 0.44453 0.47541 0.52889 0.56214 0.69085 Eigenvalues --- 0.70223 1.18230 1.18989 Eigenvectors required to have negative eigenvalues: R7 R15 D64 D68 D67 1 -0.49445 -0.47222 -0.21140 0.19046 -0.18940 D69 D11 D17 D5 D44 1 0.16574 -0.16212 0.15728 0.15527 -0.15034 RFO step: Lambda0=6.598263365D-03 Lambda=-7.17906830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03675828 RMS(Int)= 0.00240270 Iteration 2 RMS(Cart)= 0.00331692 RMS(Int)= 0.00060324 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00060323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54574 0.00111 0.00000 0.02135 0.02158 2.56732 R2 2.74916 -0.01134 0.00000 -0.02893 -0.02866 2.72050 R3 2.05736 0.00939 0.00000 0.00739 0.00739 2.06474 R4 2.73232 -0.01079 0.00000 -0.04606 -0.04608 2.68624 R5 2.05843 0.00939 0.00000 0.00846 0.00846 2.06689 R6 2.76958 0.02784 0.00000 0.00859 0.00876 2.77834 R7 3.89799 0.01191 0.00000 0.22796 0.22758 4.12557 R8 2.06837 0.00358 0.00000 0.00156 0.00156 2.06994 R9 2.90385 -0.01772 0.00000 -0.00968 -0.00950 2.89435 R10 2.09478 0.02111 0.00000 0.01731 0.01731 2.11209 R11 2.08227 0.01120 0.00000 0.01046 0.01046 2.09273 R12 2.77841 0.02786 0.00000 0.01817 0.01815 2.79656 R13 2.09265 0.02111 0.00000 0.01487 0.01487 2.10752 R14 2.08194 0.01119 0.00000 0.01009 0.01009 2.09203 R15 3.70244 0.01067 0.00000 0.00058 0.00068 3.70312 R16 2.07150 0.00327 0.00000 0.00407 0.00407 2.07557 R17 2.79418 -0.02795 0.00000 -0.07305 -0.07325 2.72094 R18 2.83538 0.01093 0.00000 0.00904 0.00927 2.84464 R19 2.07417 0.00325 0.00000 0.00195 0.00195 2.07612 R20 2.82697 0.01081 0.00000 -0.00129 -0.00139 2.82559 R21 2.06361 0.00367 0.00000 -0.00852 -0.00852 2.05509 R22 2.58015 0.03213 0.00000 0.02563 0.02533 2.60548 R23 2.30761 0.00599 0.00000 0.00025 0.00025 2.30786 R24 2.57626 0.03190 0.00000 0.02045 0.02039 2.59665 R25 2.30639 0.00606 0.00000 -0.00102 -0.00102 2.30538 A1 2.11743 -0.00558 0.00000 -0.00632 -0.00612 2.11131 A2 2.14507 -0.00110 0.00000 -0.01053 -0.01101 2.13406 A3 1.99783 0.00878 0.00000 0.02460 0.02422 2.02205 A4 2.11816 -0.00587 0.00000 -0.00563 -0.00562 2.11254 A5 2.14279 -0.00102 0.00000 -0.01326 -0.01347 2.12932 A6 1.99745 0.00904 0.00000 0.02447 0.02436 2.02181 A7 2.01745 0.00995 0.00000 0.02741 0.02678 2.04423 A8 1.56733 0.01000 0.00000 -0.00951 -0.00934 1.55799 A9 2.08186 -0.00751 0.00000 0.00316 0.00269 2.08456 A10 1.62905 0.00427 0.00000 -0.03575 -0.03532 1.59374 A11 2.07442 -0.00493 0.00000 -0.00015 -0.00129 2.07313 A12 1.94274 -0.00653 0.00000 -0.01263 -0.01271 1.93003 A13 2.03776 -0.00906 0.00000 -0.00843 -0.00802 2.02974 A14 1.68938 0.01717 0.00000 0.02617 0.02613 1.71550 A15 2.03082 -0.00444 0.00000 -0.01259 -0.01274 2.01808 A16 1.89927 -0.00492 0.00000 -0.00942 -0.00936 1.88990 A17 1.92703 0.00521 0.00000 0.00981 0.00947 1.93650 A18 1.84986 -0.00230 0.00000 -0.00376 -0.00361 1.84625 A19 2.03590 -0.00890 0.00000 -0.01091 -0.01081 2.02509 A20 1.89772 -0.00477 0.00000 -0.00972 -0.00957 1.88815 A21 1.92827 0.00493 0.00000 0.00984 0.00942 1.93769 A22 1.69724 0.01712 0.00000 0.03465 0.03470 1.73194 A23 2.02521 -0.00449 0.00000 -0.01832 -0.01838 2.00682 A24 1.85124 -0.00221 0.00000 -0.00176 -0.00156 1.84967 A25 2.00354 0.00956 0.00000 0.01171 0.01103 2.01458 A26 1.60322 0.01026 0.00000 0.03135 0.03152 1.63474 A27 2.07023 -0.00782 0.00000 -0.01034 -0.01014 2.06009 A28 1.67735 0.00427 0.00000 0.02070 0.02000 1.69735 A29 2.06630 -0.00492 0.00000 -0.00827 -0.00799 2.05832 A30 1.92415 -0.00644 0.00000 -0.03448 -0.03437 1.88979 A31 1.92054 -0.00206 0.00000 -0.00576 -0.00497 1.91557 A32 1.95273 -0.01152 0.00000 -0.02984 -0.02949 1.92324 A33 1.22774 0.01444 0.00000 0.07069 0.07357 1.30131 A34 1.82395 0.00823 0.00000 0.01371 0.01302 1.83697 A35 2.50444 -0.01380 0.00000 -0.05820 -0.05992 2.44452 A36 1.90157 0.00240 0.00000 0.02253 0.02228 1.92386 A37 1.91916 -0.00270 0.00000 -0.01053 -0.01158 1.90758 A38 1.95591 -0.01144 0.00000 -0.02290 -0.02297 1.93293 A39 1.15663 0.01250 0.00000 -0.02153 -0.02147 1.13516 A40 1.82504 0.00859 0.00000 0.01570 0.01605 1.84110 A41 2.53853 -0.01297 0.00000 -0.01738 -0.01847 2.52006 A42 1.89320 0.00256 0.00000 0.01436 0.01376 1.90696 A43 1.93138 0.00115 0.00000 -0.00452 -0.00460 1.92678 A44 2.21537 0.01924 0.00000 0.03537 0.03541 2.25077 A45 2.13643 -0.02038 0.00000 -0.03085 -0.03082 2.10561 A46 1.91422 -0.01935 0.00000 -0.01875 -0.01887 1.89535 A47 1.92947 0.00141 0.00000 -0.00634 -0.00595 1.92352 A48 2.21206 0.01903 0.00000 0.03093 0.03074 2.24280 A49 2.14164 -0.02044 0.00000 -0.02459 -0.02478 2.11686 D1 -0.01913 -0.00016 0.00000 -0.02300 -0.02281 -0.04194 D2 -2.91008 -0.01214 0.00000 -0.05416 -0.05369 -2.96377 D3 2.88168 0.01188 0.00000 0.02051 0.02016 2.90184 D4 -0.00927 -0.00009 0.00000 -0.01065 -0.01072 -0.02000 D5 0.53624 0.01259 0.00000 0.01416 0.01421 0.55045 D6 -1.16714 0.00215 0.00000 -0.02457 -0.02453 -1.19167 D7 3.12049 0.00561 0.00000 -0.00042 -0.00053 3.11996 D8 -2.38357 0.00259 0.00000 -0.02173 -0.02186 -2.40543 D9 2.19623 -0.00785 0.00000 -0.06046 -0.06059 2.13564 D10 0.20067 -0.00439 0.00000 -0.03632 -0.03659 0.16408 D11 -0.50281 -0.01225 0.00000 0.02686 0.02696 -0.47585 D12 1.13092 -0.00246 0.00000 -0.01662 -0.01676 1.11416 D13 3.12935 -0.00587 0.00000 -0.03651 -0.03672 3.09263 D14 2.40765 -0.00237 0.00000 0.05088 0.05122 2.45886 D15 -2.24180 0.00743 0.00000 0.00740 0.00750 -2.23431 D16 -0.24337 0.00401 0.00000 -0.01249 -0.01247 -0.25584 D17 0.47935 0.01086 0.00000 -0.02570 -0.02601 0.45334 D18 -1.52918 0.00947 0.00000 -0.02752 -0.02793 -1.55711 D19 2.80568 0.00362 0.00000 -0.03425 -0.03454 2.77114 D20 -1.11553 -0.00299 0.00000 0.00013 0.00071 -1.11482 D21 -3.12407 -0.00438 0.00000 -0.00169 -0.00121 -3.12528 D22 1.21080 -0.01023 0.00000 -0.00842 -0.00782 1.20298 D23 3.13257 0.00372 0.00000 0.03831 0.03836 -3.11226 D24 1.12404 0.00233 0.00000 0.03649 0.03643 1.16047 D25 -0.82429 -0.00352 0.00000 0.02976 0.02983 -0.79446 D26 -0.96831 -0.00185 0.00000 0.00971 0.00978 -0.95853 D27 -2.99020 -0.00391 0.00000 0.01066 0.01064 -2.97956 D28 1.52565 -0.01510 0.00000 -0.00711 -0.00721 1.51843 D29 1.04973 0.00885 0.00000 0.03571 0.03581 1.08555 D30 -0.97216 0.00680 0.00000 0.03666 0.03667 -0.93549 D31 -2.73949 -0.00439 0.00000 0.01889 0.01882 -2.72067 D32 -3.09024 0.00338 0.00000 0.01355 0.01383 -3.07641 D33 1.17105 0.00133 0.00000 0.01450 0.01469 1.18574 D34 -0.59629 -0.00986 0.00000 -0.00327 -0.00316 -0.59945 D35 0.01782 0.00019 0.00000 0.02162 0.02162 0.03944 D36 -1.87780 -0.01322 0.00000 -0.00922 -0.00936 -1.88716 D37 2.38050 -0.01054 0.00000 -0.00696 -0.00712 2.37338 D38 1.90569 0.01351 0.00000 0.04351 0.04366 1.94936 D39 0.01007 0.00010 0.00000 0.01266 0.01268 0.02276 D40 -2.01480 0.00278 0.00000 0.01493 0.01492 -1.99988 D41 -2.35407 0.01080 0.00000 0.03901 0.03913 -2.31494 D42 2.03350 -0.00261 0.00000 0.00817 0.00815 2.04165 D43 0.00862 0.00007 0.00000 0.01043 0.01039 0.01901 D44 -0.50975 -0.01146 0.00000 -0.01234 -0.01265 -0.52240 D45 1.14648 0.00337 0.00000 0.03401 0.03412 1.18060 D46 -3.09532 -0.00350 0.00000 0.00293 0.00280 -3.09252 D47 1.50109 -0.00992 0.00000 -0.00664 -0.00685 1.49424 D48 -3.12587 0.00490 0.00000 0.03971 0.03992 -3.08595 D49 -1.08448 -0.00197 0.00000 0.00863 0.00860 -1.07588 D50 -2.82948 -0.00410 0.00000 0.00522 0.00482 -2.82466 D51 -1.17325 0.01072 0.00000 0.05157 0.05159 -1.12166 D52 0.86814 0.00386 0.00000 0.02049 0.02027 0.88841 D53 0.98802 0.00287 0.00000 0.01889 0.01969 1.00771 D54 3.00752 0.00485 0.00000 0.01435 0.01533 3.02285 D55 -1.47465 0.01541 0.00000 0.07078 0.06956 -1.40510 D56 -1.02224 -0.00852 0.00000 0.00110 0.00148 -1.02075 D57 0.99726 -0.00654 0.00000 -0.00343 -0.00287 0.99439 D58 2.79828 0.00402 0.00000 0.05299 0.05135 2.84963 D59 3.10883 -0.00277 0.00000 0.01261 0.01318 3.12200 D60 -1.15486 -0.00079 0.00000 0.00808 0.00882 -1.14604 D61 0.64616 0.00977 0.00000 0.06450 0.06304 0.70920 D62 -0.01673 -0.00017 0.00000 -0.02184 -0.02136 -0.03810 D63 2.08614 -0.01015 0.00000 -0.04532 -0.04534 2.04080 D64 -1.35801 -0.01798 0.00000 0.03151 0.03188 -1.32613 D65 -2.11593 0.00977 0.00000 0.00850 0.00858 -2.10735 D66 -0.01306 -0.00021 0.00000 -0.01497 -0.01540 -0.02846 D67 2.82598 -0.00804 0.00000 0.06186 0.06182 2.88780 D68 1.44481 0.01857 0.00000 0.07765 0.07614 1.52095 D69 -2.73551 0.00859 0.00000 0.05417 0.05216 -2.68334 D70 0.10353 0.00076 0.00000 0.13101 0.12938 0.23292 D71 -2.08578 0.00407 0.00000 0.02749 0.02718 -2.05860 D72 1.05210 0.00544 0.00000 0.03029 0.03065 1.08274 D73 -0.00824 0.00059 0.00000 0.01339 0.01374 0.00550 D74 3.12964 0.00196 0.00000 0.01619 0.01720 -3.13634 D75 2.87448 -0.00980 0.00000 -0.05058 -0.05312 2.82136 D76 -0.27083 -0.00842 0.00000 -0.04778 -0.04965 -0.32048 D77 2.10929 -0.00426 0.00000 -0.00235 -0.00327 2.10602 D78 -1.02725 -0.00514 0.00000 -0.00131 -0.00164 -1.02888 D79 0.03109 -0.00027 0.00000 0.01269 0.01297 0.04405 D80 -3.10545 -0.00115 0.00000 0.01373 0.01460 -3.09085 D81 -2.93138 0.00784 0.00000 -0.02644 -0.02791 -2.95928 D82 0.21527 0.00696 0.00000 -0.02540 -0.02627 0.18900 D83 -0.03754 0.00125 0.00000 -0.00382 -0.00370 -0.04124 D84 3.09926 0.00222 0.00000 -0.00458 -0.00496 3.09430 D85 0.02854 -0.00124 0.00000 -0.00619 -0.00623 0.02231 D86 -3.10951 -0.00264 0.00000 -0.00899 -0.00954 -3.11905 Item Value Threshold Converged? Maximum Force 0.032129 0.000450 NO RMS Force 0.010132 0.000300 NO Maximum Displacement 0.190765 0.001800 NO RMS Displacement 0.038247 0.001200 NO Predicted change in Energy=-2.390206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692605 -2.314072 0.666769 2 6 0 0.685238 -2.367012 -0.690749 3 6 0 -0.183723 -1.538617 -1.451876 4 6 0 -1.436032 -1.112442 -0.810253 5 6 0 -1.428030 -1.052291 0.720167 6 6 0 -0.142845 -1.380715 1.376272 7 6 0 0.859748 0.183475 0.753227 8 6 0 0.864672 0.216621 -0.686242 9 6 0 0.140690 1.470606 -1.059211 10 8 0 -0.220590 2.171402 0.071868 11 6 0 0.163326 1.449257 1.176056 12 8 0 -0.142136 1.892639 -2.169793 13 8 0 -0.066609 1.848642 2.305615 14 1 0 1.178665 -3.078406 1.277791 15 1 0 1.182649 -3.169993 -1.242202 16 1 0 -0.135437 -1.569271 -2.545746 17 1 0 -2.078390 -1.971571 -1.124038 18 1 0 -1.910826 -0.208781 -1.239619 19 1 0 -2.046333 -1.896966 1.104890 20 1 0 -1.915688 -0.127338 1.083798 21 1 0 -0.114115 -1.393343 2.474168 22 1 0 1.444868 -0.225345 1.588395 23 1 0 1.300648 -0.225038 -1.579286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358569 0.000000 3 C 2.420318 1.421495 0.000000 4 C 2.855977 2.467390 1.470232 0.000000 5 C 2.468205 2.860957 2.550017 1.531623 0.000000 6 C 1.439627 2.435380 2.832848 2.554446 1.479877 7 C 2.504627 2.936069 2.986120 3.065041 2.600411 8 C 2.874831 2.589861 2.183160 2.659892 2.973988 9 C 4.196118 3.893534 3.052024 3.036474 3.462958 10 O 4.615984 4.690342 4.010909 3.610965 3.502913 11 C 3.834339 4.280334 3.994228 3.614647 2.999665 12 O 5.141916 4.584403 3.505803 3.543026 4.321807 13 O 4.537666 5.226395 5.060235 4.511317 3.575266 14 H 1.092616 2.150512 3.417329 3.880926 3.348275 15 H 2.148700 1.093754 2.138300 3.358212 3.892454 16 H 3.400093 2.179659 1.095364 2.216342 3.550247 17 H 3.317033 2.825200 1.970962 1.117670 2.160819 18 H 3.852845 3.420346 2.190069 1.107424 2.187547 19 H 2.804943 3.302535 3.183518 2.157712 1.115251 20 H 3.429127 3.863932 3.379505 2.188134 1.107057 21 H 2.182941 3.406420 3.929348 3.551590 2.217929 22 H 2.403763 3.218427 3.690561 3.852277 3.113070 23 H 3.127067 2.399226 1.986223 2.977972 3.662993 6 7 8 9 10 6 C 0.000000 7 C 1.959609 0.000000 8 C 2.796522 1.439859 0.000000 9 C 3.760585 2.336382 1.495237 0.000000 10 O 3.784845 2.362887 2.360867 1.378759 0.000000 11 C 2.853518 1.505321 2.340818 2.235483 1.374087 12 O 4.825912 3.531156 2.454307 1.221268 2.260289 13 O 3.361285 2.457809 3.532985 3.392335 2.262192 14 H 2.153658 3.319148 3.848795 5.218475 5.565308 15 H 3.437275 3.915578 3.446644 4.759656 5.676827 16 H 3.926555 3.865971 2.765390 3.395127 4.566376 17 H 3.216675 4.098902 3.693435 4.095986 4.695299 18 H 3.367799 3.435313 2.861919 2.657368 3.200338 19 H 1.990836 3.591268 4.018625 4.561463 4.577345 20 H 2.190769 2.812281 3.313872 3.372626 3.030110 21 H 1.098345 2.529111 3.679429 4.555425 4.299976 22 H 1.975021 1.098638 2.388709 3.403960 3.289073 23 H 3.486343 2.408712 1.087505 2.119243 3.283809 11 12 13 14 15 11 C 0.000000 12 O 3.388894 0.000000 13 O 1.219952 4.476262 0.000000 14 H 4.641228 6.192063 5.184875 0.000000 15 H 5.312670 5.314671 6.271710 2.521660 0.000000 16 H 4.801310 3.482271 5.934861 4.315529 2.449263 17 H 4.692311 4.446887 5.513965 4.195507 3.476285 18 H 3.589802 2.899906 4.494753 4.910912 4.282332 19 H 4.010594 5.358230 4.403479 3.438940 4.189960 20 H 2.610835 4.220385 2.969247 4.280357 4.926228 21 H 3.137267 5.689011 3.246711 2.437630 4.318506 22 H 2.148643 4.596566 2.664656 2.882238 4.092919 23 H 3.418870 2.629616 4.611074 4.039738 2.966532 16 17 18 19 20 16 H 0.000000 17 H 2.440935 0.000000 18 H 2.590156 1.774504 0.000000 19 H 4.133527 2.230407 2.892240 0.000000 20 H 4.292092 2.881355 2.324849 1.774569 0.000000 21 H 5.023041 4.140026 4.292269 2.421161 2.604143 22 H 4.625432 4.777023 4.388464 3.900843 3.399642 23 H 2.191654 3.830865 3.229428 4.604609 4.176887 21 22 23 21 H 0.000000 22 H 2.139917 0.000000 23 H 4.449380 3.170962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194274 0.859891 -0.728384 2 6 0 2.357719 -0.488181 -0.769598 3 6 0 1.598132 -1.344716 0.073031 4 6 0 1.126856 -0.784829 1.348181 5 6 0 0.942128 0.734894 1.394949 6 6 0 1.210053 1.460774 0.133461 7 6 0 -0.302754 0.748082 -0.888082 8 6 0 -0.218485 -0.688206 -0.944360 9 6 0 -1.434547 -1.187718 -0.232030 10 8 0 -2.223530 -0.131137 0.170610 11 6 0 -1.595565 1.041226 -0.174850 12 8 0 -1.763347 -2.338369 0.011666 13 8 0 -2.084624 2.125553 0.095962 14 1 0 2.904012 1.548109 -1.193610 15 1 0 3.200674 -0.954269 -1.287754 16 1 0 1.717620 -2.430031 -0.014346 17 1 0 2.011654 -1.050024 1.977459 18 1 0 0.263396 -1.303083 1.808873 19 1 0 1.755476 1.165109 2.025160 20 1 0 -0.007128 1.004295 1.896857 21 1 0 1.133019 2.556363 0.143942 22 1 0 0.033931 1.634053 -1.443695 23 1 0 0.292480 -1.526200 -1.412707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501034 0.8621235 0.6440789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7727080350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.009110 0.000786 -0.017659 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.942565939238E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 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 -0.025172133 -0.010763650 0.028233081 2 6 -0.022864860 -0.014727882 -0.024192554 3 6 0.020988894 0.011451175 0.030750271 4 6 -0.013382880 -0.013696379 0.009324855 5 6 -0.012560717 -0.016552669 -0.006990207 6 6 0.021824611 0.010285033 -0.038279817 7 6 -0.007408558 -0.010713699 -0.003753028 8 6 -0.012094587 0.004870322 0.008478273 9 6 0.010279673 -0.026578337 -0.020840870 10 8 -0.020323887 0.037663534 0.001351081 11 6 0.010096268 -0.027316495 0.019204234 12 8 -0.005695137 0.011607135 0.001782534 13 8 -0.005669257 0.011719790 -0.000920367 14 1 0.013934421 0.000625461 0.001019977 15 1 0.013972444 0.000795016 -0.001051758 16 1 0.000611330 0.004873757 -0.003090864 17 1 -0.018203143 -0.005303756 0.001833633 18 1 0.003594179 0.009664273 -0.003346823 19 1 -0.017530098 -0.006131468 -0.000808616 20 1 0.003013740 0.009917267 0.002099587 21 1 -0.000625871 0.004169010 0.002383626 22 1 0.030995026 0.011360438 -0.013088630 23 1 0.032220542 0.002782124 0.009902382 ------------------------------------------------------------------- Cartesian Forces: Max 0.038279817 RMS 0.015334966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022720367 RMS 0.007518343 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 --- -0.05297 -0.00180 0.00111 0.00323 0.00732 Eigenvalues --- 0.00880 0.01239 0.01311 0.01370 0.01491 Eigenvalues --- 0.01843 0.02253 0.02734 0.02936 0.03247 Eigenvalues --- 0.03471 0.03586 0.04019 0.04040 0.04146 Eigenvalues --- 0.04284 0.04479 0.05108 0.05250 0.07477 Eigenvalues --- 0.07962 0.08627 0.08970 0.09670 0.10046 Eigenvalues --- 0.10650 0.10841 0.11656 0.12300 0.14122 Eigenvalues --- 0.15060 0.16425 0.17877 0.18268 0.18440 Eigenvalues --- 0.30251 0.31648 0.33006 0.34055 0.35015 Eigenvalues --- 0.35566 0.35647 0.36604 0.37295 0.37605 Eigenvalues --- 0.37846 0.38176 0.39992 0.42428 0.42980 Eigenvalues --- 0.44438 0.47529 0.52882 0.56221 0.69125 Eigenvalues --- 0.70249 1.18230 1.18987 Eigenvectors required to have negative eigenvalues: R7 R15 D64 D67 D68 1 -0.51207 -0.47065 -0.21206 -0.19475 0.16680 D11 D17 D14 D5 D44 1 -0.16432 0.15956 -0.15254 0.15011 -0.14496 RFO step: Lambda0=1.022518447D-03 Lambda=-5.44272167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.04318827 RMS(Int)= 0.00260084 Iteration 2 RMS(Cart)= 0.00210505 RMS(Int)= 0.00119301 Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00119295 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00119295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56732 0.00593 0.00000 0.01418 0.01486 2.58218 R2 2.72050 -0.01076 0.00000 -0.04290 -0.04239 2.67811 R3 2.06474 0.00633 0.00000 0.00607 0.00607 2.07082 R4 2.68624 -0.00833 0.00000 -0.02020 -0.02002 2.66622 R5 2.06689 0.00630 0.00000 0.00461 0.00461 2.07151 R6 2.77834 0.01913 0.00000 0.01281 0.01291 2.79125 R7 4.12557 0.01197 0.00000 -0.02395 -0.02442 4.10116 R8 2.06994 0.00298 0.00000 0.00287 0.00287 2.07281 R9 2.89435 -0.01119 0.00000 -0.00612 -0.00587 2.88848 R10 2.11209 0.01402 0.00000 0.00849 0.00849 2.12058 R11 2.09273 0.00764 0.00000 0.00823 0.00823 2.10096 R12 2.79656 0.01873 0.00000 0.00162 0.00174 2.79830 R13 2.10752 0.01408 0.00000 0.01104 0.01104 2.11856 R14 2.09203 0.00765 0.00000 0.00869 0.00869 2.10072 R15 3.70312 0.01243 0.00000 0.21290 0.21276 3.91588 R16 2.07557 0.00232 0.00000 -0.00097 -0.00097 2.07460 R17 2.72094 -0.01712 0.00000 -0.05842 -0.05904 2.66190 R18 2.84464 0.00738 0.00000 -0.00453 -0.00469 2.83995 R19 2.07612 0.00233 0.00000 -0.01228 -0.01228 2.06385 R20 2.82559 0.00739 0.00000 0.00465 0.00493 2.83052 R21 2.05509 0.00366 0.00000 0.00140 0.00140 2.05648 R22 2.60548 0.02272 0.00000 0.01545 0.01540 2.62088 R23 2.30786 0.00371 0.00000 -0.00168 -0.00168 2.30619 R24 2.59665 0.02207 0.00000 0.02014 0.01976 2.61641 R25 2.30538 0.00405 0.00000 -0.00002 -0.00002 2.30535 A1 2.11131 -0.00423 0.00000 -0.00556 -0.00518 2.10612 A2 2.13406 -0.00114 0.00000 -0.01129 -0.01194 2.12212 A3 2.02205 0.00685 0.00000 0.02394 0.02343 2.04547 A4 2.11254 -0.00477 0.00000 -0.00652 -0.00666 2.10588 A5 2.12932 -0.00107 0.00000 -0.00857 -0.00923 2.12009 A6 2.02181 0.00745 0.00000 0.02529 0.02473 2.04654 A7 2.04423 0.00731 0.00000 0.01416 0.01348 2.05771 A8 1.55799 0.00773 0.00000 0.02622 0.02623 1.58423 A9 2.08456 -0.00493 0.00000 -0.00461 -0.00414 2.08042 A10 1.59374 0.00272 0.00000 0.01803 0.01729 1.61103 A11 2.07313 -0.00349 0.00000 -0.00650 -0.00640 2.06673 A12 1.93003 -0.00599 0.00000 -0.04664 -0.04642 1.88360 A13 2.02974 -0.00629 0.00000 -0.01030 -0.01003 2.01971 A14 1.71550 0.01308 0.00000 0.03685 0.03676 1.75226 A15 2.01808 -0.00408 0.00000 -0.02186 -0.02196 1.99612 A16 1.88990 -0.00362 0.00000 -0.00502 -0.00481 1.88509 A17 1.93650 0.00379 0.00000 0.00596 0.00517 1.94166 A18 1.84625 -0.00154 0.00000 0.00023 0.00053 1.84678 A19 2.02509 -0.00581 0.00000 -0.00828 -0.00788 2.01720 A20 1.88815 -0.00310 0.00000 -0.00221 -0.00226 1.88589 A21 1.93769 0.00297 0.00000 0.00331 0.00292 1.94061 A22 1.73194 0.01259 0.00000 0.02713 0.02721 1.75915 A23 2.00682 -0.00397 0.00000 -0.01463 -0.01498 1.99185 A24 1.84967 -0.00135 0.00000 -0.00122 -0.00105 1.84862 A25 2.01458 0.00718 0.00000 0.03315 0.03206 2.04664 A26 1.63474 0.00775 0.00000 -0.01691 -0.01650 1.61824 A27 2.06009 -0.00550 0.00000 0.00860 0.00760 2.06769 A28 1.69735 0.00221 0.00000 -0.04190 -0.04116 1.65619 A29 2.05832 -0.00347 0.00000 0.00462 0.00285 2.06117 A30 1.88979 -0.00539 0.00000 -0.01985 -0.02000 1.86978 A31 1.91557 -0.00156 0.00000 -0.00677 -0.00858 1.90699 A32 1.92324 -0.00886 0.00000 -0.03471 -0.03477 1.88847 A33 1.30131 0.01288 0.00000 0.00043 0.00109 1.30240 A34 1.83697 0.00546 0.00000 0.01196 0.01263 1.84959 A35 2.44452 -0.01148 0.00000 -0.03122 -0.03197 2.41255 A36 1.92386 0.00287 0.00000 0.03325 0.03342 1.95728 A37 1.90758 -0.00271 0.00000 -0.00266 -0.00111 1.90647 A38 1.93293 -0.00858 0.00000 -0.04158 -0.04154 1.89139 A39 1.13516 0.00981 0.00000 0.08505 0.09171 1.22687 A40 1.84110 0.00605 0.00000 0.01380 0.01301 1.85411 A41 2.52006 -0.01065 0.00000 -0.07670 -0.08097 2.43909 A42 1.90696 0.00364 0.00000 0.04732 0.04779 1.95475 A43 1.92678 -0.00007 0.00000 -0.00856 -0.00815 1.91863 A44 2.25077 0.01445 0.00000 0.02754 0.02733 2.27810 A45 2.10561 -0.01437 0.00000 -0.01900 -0.01920 2.08641 A46 1.89535 -0.01193 0.00000 -0.01161 -0.01183 1.88353 A47 1.92352 0.00052 0.00000 -0.00476 -0.00498 1.91854 A48 2.24280 0.01402 0.00000 0.03057 0.03068 2.27348 A49 2.11686 -0.01454 0.00000 -0.02581 -0.02570 2.09116 D1 -0.04194 -0.00011 0.00000 0.02429 0.02394 -0.01799 D2 -2.96377 -0.01000 0.00000 -0.03554 -0.03508 -2.99885 D3 2.90184 0.00985 0.00000 0.07097 0.07019 2.97203 D4 -0.02000 -0.00004 0.00000 0.01114 0.01117 -0.00883 D5 0.55045 0.00866 0.00000 -0.03470 -0.03487 0.51557 D6 -1.19167 0.00131 0.00000 0.01557 0.01563 -1.17604 D7 3.11996 0.00454 0.00000 0.04650 0.04684 -3.11639 D8 -2.40543 0.00008 0.00000 -0.07494 -0.07548 -2.48091 D9 2.13564 -0.00727 0.00000 -0.02468 -0.02498 2.11066 D10 0.16408 -0.00404 0.00000 0.00626 0.00623 0.17031 D11 -0.47585 -0.00827 0.00000 -0.00854 -0.00851 -0.48437 D12 1.11416 -0.00128 0.00000 0.02510 0.02492 1.13908 D13 3.09263 -0.00472 0.00000 -0.01461 -0.01442 3.07821 D14 2.45886 0.00012 0.00000 0.04399 0.04420 2.50307 D15 -2.23431 0.00712 0.00000 0.07763 0.07763 -2.15667 D16 -0.25584 0.00367 0.00000 0.03792 0.03830 -0.21754 D17 0.45334 0.00736 0.00000 0.00853 0.00889 0.46223 D18 -1.55711 0.00608 0.00000 -0.00413 -0.00400 -1.56112 D19 2.77114 0.00177 0.00000 -0.01796 -0.01752 2.75362 D20 -1.11482 -0.00287 0.00000 -0.03047 -0.03027 -1.14509 D21 -3.12528 -0.00416 0.00000 -0.04313 -0.04316 3.11474 D22 1.20298 -0.00847 0.00000 -0.05696 -0.05668 1.14630 D23 -3.11226 0.00345 0.00000 0.01500 0.01527 -3.09699 D24 1.16047 0.00216 0.00000 0.00234 0.00238 1.16285 D25 -0.79446 -0.00215 0.00000 -0.01150 -0.01114 -0.80560 D26 -0.95853 -0.00099 0.00000 -0.01473 -0.01551 -0.97404 D27 -2.97956 -0.00182 0.00000 -0.00611 -0.00732 -2.98689 D28 1.51843 -0.01216 0.00000 -0.10077 -0.09797 1.42047 D29 1.08555 0.00647 0.00000 -0.00011 -0.00078 1.08476 D30 -0.93549 0.00564 0.00000 0.00851 0.00740 -0.92809 D31 -2.72067 -0.00470 0.00000 -0.08615 -0.08324 -2.80391 D32 -3.07641 0.00233 0.00000 -0.01106 -0.01190 -3.08832 D33 1.18574 0.00150 0.00000 -0.00245 -0.00372 1.18202 D34 -0.59945 -0.00884 0.00000 -0.09711 -0.09436 -0.69381 D35 0.03944 0.00011 0.00000 -0.02599 -0.02581 0.01362 D36 -1.88716 -0.01033 0.00000 -0.05363 -0.05369 -1.94086 D37 2.37338 -0.00852 0.00000 -0.05269 -0.05270 2.32068 D38 1.94936 0.01061 0.00000 0.01082 0.01109 1.96045 D39 0.02276 0.00017 0.00000 -0.01682 -0.01679 0.00597 D40 -1.99988 0.00198 0.00000 -0.01588 -0.01580 -2.01568 D41 -2.31494 0.00873 0.00000 0.01145 0.01175 -2.30319 D42 2.04165 -0.00171 0.00000 -0.01619 -0.01613 2.02551 D43 0.01901 0.00009 0.00000 -0.01525 -0.01514 0.00386 D44 -0.52240 -0.00829 0.00000 0.03402 0.03445 -0.48795 D45 1.18060 0.00289 0.00000 0.00057 0.00007 1.18067 D46 -3.09252 -0.00349 0.00000 -0.04844 -0.04852 -3.14104 D47 1.49424 -0.00659 0.00000 0.04476 0.04531 1.53955 D48 -3.08595 0.00459 0.00000 0.01131 0.01093 -3.07502 D49 -1.07588 -0.00178 0.00000 -0.03770 -0.03766 -1.11354 D50 -2.82466 -0.00242 0.00000 0.05346 0.05384 -2.77082 D51 -1.12166 0.00876 0.00000 0.02000 0.01946 -1.10220 D52 0.88841 0.00239 0.00000 -0.02900 -0.02913 0.85928 D53 1.00771 0.00314 0.00000 -0.00671 -0.00687 1.00084 D54 3.02285 0.00376 0.00000 -0.01604 -0.01581 3.00704 D55 -1.40510 0.01235 0.00000 0.02629 0.02662 -1.37847 D56 -1.02075 -0.00581 0.00000 -0.03187 -0.03210 -1.05285 D57 0.99439 -0.00518 0.00000 -0.04120 -0.04104 0.95335 D58 2.84963 0.00341 0.00000 0.00112 0.00139 2.85102 D59 3.12200 -0.00104 0.00000 -0.00998 -0.01050 3.11151 D60 -1.14604 -0.00041 0.00000 -0.01930 -0.01944 -1.16548 D61 0.70920 0.00818 0.00000 0.02302 0.02299 0.73220 D62 -0.03810 -0.00027 0.00000 0.01946 0.01922 -0.01888 D63 2.04080 -0.00839 0.00000 -0.02317 -0.02302 2.01777 D64 -1.32613 -0.01388 0.00000 -0.12620 -0.12247 -1.44861 D65 -2.10735 0.00790 0.00000 0.05706 0.05739 -2.04996 D66 -0.02846 -0.00023 0.00000 0.01443 0.01515 -0.01331 D67 2.88780 -0.00571 0.00000 -0.08860 -0.08430 2.80350 D68 1.52095 0.01447 0.00000 0.00132 0.00052 1.52147 D69 -2.68334 0.00634 0.00000 -0.04132 -0.04172 -2.72507 D70 0.23292 0.00085 0.00000 -0.14434 -0.14118 0.09174 D71 -2.05860 0.00376 0.00000 0.01170 0.01313 -2.04547 D72 1.08274 0.00500 0.00000 0.01056 0.01102 1.09376 D73 0.00550 0.00051 0.00000 -0.00714 -0.00742 -0.00192 D74 -3.13634 0.00175 0.00000 -0.00829 -0.00953 3.13731 D75 2.82136 -0.00867 0.00000 0.01170 0.01392 2.83529 D76 -0.32048 -0.00743 0.00000 0.01056 0.01182 -0.30867 D77 2.10602 -0.00438 0.00000 -0.03497 -0.03434 2.07168 D78 -1.02888 -0.00467 0.00000 -0.03124 -0.03189 -1.06077 D79 0.04405 -0.00022 0.00000 -0.01829 -0.01910 0.02495 D80 -3.09085 -0.00051 0.00000 -0.01456 -0.01665 -3.10750 D81 -2.95928 0.00536 0.00000 0.06144 0.06689 -2.89239 D82 0.18900 0.00507 0.00000 0.06518 0.06934 0.25834 D83 -0.04124 0.00096 0.00000 0.01466 0.01505 -0.02619 D84 3.09430 0.00135 0.00000 0.01149 0.01311 3.10741 D85 0.02231 -0.00087 0.00000 -0.00442 -0.00468 0.01763 D86 -3.11905 -0.00201 0.00000 -0.00338 -0.00283 -3.12188 Item Value Threshold Converged? Maximum Force 0.022720 0.000450 NO RMS Force 0.007518 0.000300 NO Maximum Displacement 0.240865 0.001800 NO RMS Displacement 0.043771 0.001200 NO Predicted change in Energy=-2.126802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674343 -2.350547 0.677499 2 6 0 0.671458 -2.374707 -0.688715 3 6 0 -0.180538 -1.521654 -1.421551 4 6 0 -1.442223 -1.091877 -0.785028 5 6 0 -1.438012 -1.063106 0.743211 6 6 0 -0.162491 -1.453032 1.386453 7 6 0 0.885722 0.205715 0.720272 8 6 0 0.885175 0.220895 -0.688261 9 6 0 0.123350 1.445211 -1.093496 10 8 0 -0.281992 2.144412 0.033596 11 6 0 0.137061 1.436798 1.147434 12 8 0 -0.169889 1.866427 -2.200708 13 8 0 -0.125977 1.851848 2.264035 14 1 0 1.207903 -3.107078 1.263856 15 1 0 1.210194 -3.147982 -1.248580 16 1 0 -0.120703 -1.517742 -2.516792 17 1 0 -2.126864 -1.917661 -1.114573 18 1 0 -1.872195 -0.156330 -1.204465 19 1 0 -2.115014 -1.878888 1.107926 20 1 0 -1.869536 -0.113794 1.128399 21 1 0 -0.113617 -1.447421 2.483182 22 1 0 1.488092 -0.211502 1.530119 23 1 0 1.428108 -0.216543 -1.523813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366431 0.000000 3 C 2.413275 1.410902 0.000000 4 C 2.864103 2.474384 1.477064 0.000000 5 C 2.474644 2.867154 2.545133 1.528516 0.000000 6 C 1.417194 2.418942 2.808900 2.546268 1.480796 7 C 2.565343 2.947835 2.950952 3.060882 2.647673 8 C 2.919257 2.604385 2.170238 2.673857 3.015787 9 C 4.224665 3.880211 3.000376 2.997163 3.478937 10 O 4.640458 4.674745 3.945603 3.534098 3.482544 11 C 3.854023 4.264339 3.931028 3.552849 2.982242 12 O 5.174908 4.580524 3.476534 3.517747 4.342460 13 O 4.562645 5.217126 4.996702 4.437883 3.539958 14 H 1.095828 2.153294 3.413612 3.909236 3.383749 15 H 2.152399 1.096194 2.146859 3.387886 3.914963 16 H 3.395461 2.168818 1.096881 2.219635 3.545366 17 H 3.353457 2.867202 2.009786 1.122164 2.157810 18 H 3.852432 3.414288 2.184705 1.111778 2.191849 19 H 2.861510 3.352339 3.204382 2.157617 1.121093 20 H 3.417265 3.856201 3.367051 2.190992 1.111655 21 H 2.167259 3.396636 3.906012 3.545815 2.220184 22 H 2.442265 3.204617 3.634993 3.836888 3.147465 23 H 3.157200 2.434662 2.074010 3.090439 3.751095 6 7 8 9 10 6 C 0.000000 7 C 2.072195 0.000000 8 C 2.864276 1.408615 0.000000 9 C 3.825136 2.325364 1.497846 0.000000 10 O 3.845271 2.365085 2.362896 1.386911 0.000000 11 C 2.915129 1.502839 2.325483 2.240987 1.384542 12 O 4.887391 3.521988 2.471524 1.220381 2.254320 13 O 3.419608 2.473154 3.521149 3.391244 2.254948 14 H 2.151482 3.372519 3.871733 5.239914 5.595666 15 H 3.420602 3.902428 3.430587 4.722574 5.646241 16 H 3.904005 3.802865 2.716279 3.296123 4.465632 17 H 3.213997 4.117166 3.718540 4.046333 4.606765 18 H 3.364132 3.382572 2.830522 2.561142 3.058587 19 H 2.017740 3.674270 4.078788 4.572327 4.549846 20 H 2.184984 2.803587 3.316731 3.367330 2.969576 21 H 1.097832 2.615223 3.720069 4.606094 4.350872 22 H 2.070377 1.092141 2.339164 3.389775 3.305013 23 H 3.539571 2.346999 1.088244 2.156152 3.305159 11 12 13 14 15 11 C 0.000000 12 O 3.389521 0.000000 13 O 1.219941 4.464983 0.000000 14 H 4.669803 6.215888 5.231686 0.000000 15 H 5.283248 5.287294 6.254768 2.512769 0.000000 16 H 4.714053 3.399254 5.848972 4.310972 2.457099 17 H 4.636208 4.396448 5.443137 4.265244 3.559158 18 H 3.479453 2.825224 4.371791 4.928136 4.295702 19 H 4.008388 5.362645 4.383064 3.546059 4.268575 20 H 2.535967 4.230015 2.862415 4.295199 4.933667 21 H 3.188382 5.737907 3.306562 2.446964 4.309343 22 H 2.165324 4.581021 2.720527 2.921260 4.052321 23 H 3.396454 2.711189 4.587071 4.021789 2.952385 16 17 18 19 20 16 H 0.000000 17 H 2.480087 0.000000 18 H 2.577473 1.781915 0.000000 19 H 4.152864 2.222869 2.893669 0.000000 20 H 4.279826 2.889824 2.333254 1.782200 0.000000 21 H 5.000473 4.149474 4.284653 2.466390 2.587905 22 H 4.546644 4.793045 4.332726 3.992592 3.382986 23 H 2.253429 3.962210 3.316264 4.716265 4.233113 21 22 23 21 H 0.000000 22 H 2.236358 0.000000 23 H 4.466317 3.054525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265174 0.771018 -0.709005 2 6 0 2.341453 -0.593092 -0.731764 3 6 0 1.509271 -1.374126 0.097756 4 6 0 1.044019 -0.778871 1.366980 5 6 0 0.956958 0.746967 1.391438 6 6 0 1.333652 1.429067 0.132232 7 6 0 -0.288824 0.720694 -0.944693 8 6 0 -0.250216 -0.687147 -0.970980 9 6 0 -1.465062 -1.153245 -0.229060 10 8 0 -2.210454 -0.061573 0.190658 11 6 0 -1.542093 1.086232 -0.200232 12 8 0 -1.846351 -2.281118 0.038990 13 8 0 -2.001856 2.180969 0.079812 14 1 0 3.003598 1.395891 -1.223886 15 1 0 3.140421 -1.112662 -1.273371 16 1 0 1.547727 -2.467365 0.017147 17 1 0 1.875508 -1.089954 2.053352 18 1 0 0.121289 -1.241779 1.779696 19 1 0 1.752014 1.129281 2.083226 20 1 0 -0.010264 1.087400 1.820814 21 1 0 1.286616 2.525529 0.104091 22 1 0 0.102642 1.557288 -1.527476 23 1 0 0.223737 -1.494835 -1.525311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483353 0.8608296 0.6467532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6168512348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.007622 0.003598 0.018823 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.123710127435E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021634962 -0.008414062 0.032070323 2 6 -0.021059114 -0.009995184 -0.030922883 3 6 0.012882798 -0.002016357 0.024093082 4 6 -0.009801693 -0.011511863 0.004813769 5 6 -0.009346454 -0.011984637 -0.004128142 6 6 0.011371618 -0.005152431 -0.025328234 7 6 0.000376411 0.004740042 0.002616371 8 6 -0.002775650 0.007311049 -0.002608244 9 6 0.006340784 -0.018343136 -0.015549492 10 8 -0.014678755 0.024619014 0.000376977 11 6 0.006617347 -0.018550987 0.015356942 12 8 -0.003933522 0.008148935 0.001469632 13 8 -0.004091889 0.008109004 -0.001193538 14 1 0.011634514 0.002495070 0.000475904 15 1 0.011588669 0.002639434 -0.000631421 16 1 -0.000160846 0.004756145 -0.002109772 17 1 -0.012604887 -0.002348930 0.000976699 18 1 0.003356967 0.006954410 -0.001595064 19 1 -0.012394881 -0.002636737 -0.000727481 20 1 0.003029142 0.006943310 0.001254103 21 1 -0.000438869 0.005113290 0.002039678 22 1 0.022451370 0.005702563 -0.009331564 23 1 0.023271900 0.003422055 0.008582357 ------------------------------------------------------------------- Cartesian Forces: Max 0.032070323 RMS 0.011723425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018284813 RMS 0.005808194 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06197 -0.00341 0.00112 0.00323 0.00761 Eigenvalues --- 0.00885 0.01261 0.01367 0.01392 0.01759 Eigenvalues --- 0.01947 0.02249 0.02824 0.02933 0.03291 Eigenvalues --- 0.03469 0.03585 0.04008 0.04033 0.04139 Eigenvalues --- 0.04295 0.04478 0.05138 0.05257 0.07476 Eigenvalues --- 0.07897 0.08626 0.08961 0.09661 0.10024 Eigenvalues --- 0.10652 0.10774 0.11494 0.12138 0.14122 Eigenvalues --- 0.15059 0.16406 0.17864 0.18235 0.18621 Eigenvalues --- 0.30226 0.31708 0.33006 0.34072 0.35012 Eigenvalues --- 0.35565 0.35650 0.36600 0.37296 0.37601 Eigenvalues --- 0.37864 0.38175 0.39993 0.42398 0.42977 Eigenvalues --- 0.44421 0.47521 0.52875 0.56257 0.69153 Eigenvalues --- 0.70118 1.18230 1.18982 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D68 D69 1 0.56737 0.45794 -0.16990 -0.16933 -0.16679 D5 D44 D14 D11 D17 1 -0.16345 0.15865 0.15726 0.14647 -0.14100 RFO step: Lambda0=1.911906372D-03 Lambda=-3.98567269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.04653772 RMS(Int)= 0.00365549 Iteration 2 RMS(Cart)= 0.00238176 RMS(Int)= 0.00198527 Iteration 3 RMS(Cart)= 0.00002651 RMS(Int)= 0.00198511 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00198511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58218 0.01511 0.00000 0.02374 0.02502 2.60720 R2 2.67811 -0.01060 0.00000 -0.02422 -0.02314 2.65497 R3 2.07082 0.00420 0.00000 0.00356 0.00356 2.07437 R4 2.66622 -0.01009 0.00000 -0.00877 -0.00858 2.65764 R5 2.07151 0.00416 0.00000 0.00254 0.00254 2.07405 R6 2.79125 0.01330 0.00000 0.01692 0.01774 2.80899 R7 4.10116 0.01630 0.00000 -0.13004 -0.13112 3.97004 R8 2.07281 0.00211 0.00000 0.00440 0.00440 2.07720 R9 2.88848 -0.00608 0.00000 -0.00651 -0.00634 2.88214 R10 2.12058 0.00913 0.00000 0.00569 0.00569 2.12628 R11 2.10096 0.00516 0.00000 0.00750 0.00750 2.10846 R12 2.79830 0.01316 0.00000 0.00810 0.00741 2.80571 R13 2.11856 0.00917 0.00000 0.00818 0.00818 2.12673 R14 2.10072 0.00519 0.00000 0.00793 0.00793 2.10865 R15 3.91588 0.01828 0.00000 0.10826 0.10840 4.02428 R16 2.07460 0.00204 0.00000 0.00263 0.00263 2.07723 R17 2.66190 -0.00558 0.00000 0.00642 0.00564 2.66754 R18 2.83995 0.00525 0.00000 -0.00897 -0.00904 2.83091 R19 2.06385 0.00329 0.00000 0.00016 0.00016 2.06400 R20 2.83052 0.00530 0.00000 0.00200 0.00247 2.83299 R21 2.05648 0.00365 0.00000 0.01015 0.01015 2.06663 R22 2.62088 0.01647 0.00000 0.01322 0.01286 2.63374 R23 2.30619 0.00242 0.00000 -0.00149 -0.00149 2.30470 R24 2.61641 0.01630 0.00000 0.01884 0.01809 2.63450 R25 2.30535 0.00255 0.00000 -0.00023 -0.00023 2.30513 A1 2.10612 -0.00357 0.00000 -0.01334 -0.01293 2.09320 A2 2.12212 -0.00074 0.00000 -0.00410 -0.00472 2.11741 A3 2.04547 0.00522 0.00000 0.02278 0.02221 2.06769 A4 2.10588 -0.00361 0.00000 -0.01491 -0.01554 2.09034 A5 2.12009 -0.00074 0.00000 -0.00097 -0.00137 2.11873 A6 2.04654 0.00530 0.00000 0.02326 0.02299 2.06954 A7 2.05771 0.00491 0.00000 -0.00170 -0.00413 2.05358 A8 1.58423 0.00597 0.00000 0.04609 0.04574 1.62996 A9 2.08042 -0.00314 0.00000 -0.00565 -0.00465 2.07577 A10 1.61103 0.00210 0.00000 0.05548 0.05548 1.66651 A11 2.06673 -0.00242 0.00000 -0.01283 -0.01279 2.05394 A12 1.88360 -0.00551 0.00000 -0.05073 -0.05040 1.83320 A13 2.01971 -0.00349 0.00000 -0.01422 -0.01316 2.00655 A14 1.75226 0.00915 0.00000 0.03851 0.03818 1.79044 A15 1.99612 -0.00340 0.00000 -0.02150 -0.02205 1.97407 A16 1.88509 -0.00243 0.00000 0.00228 0.00236 1.88745 A17 1.94166 0.00193 0.00000 0.00075 -0.00056 1.94110 A18 1.84678 -0.00083 0.00000 0.00147 0.00190 1.84868 A19 2.01720 -0.00338 0.00000 -0.01054 -0.01094 2.00626 A20 1.88589 -0.00216 0.00000 0.00175 0.00167 1.88756 A21 1.94061 0.00159 0.00000 0.00059 0.00055 1.94116 A22 1.75915 0.00888 0.00000 0.03007 0.03037 1.78951 A23 1.99185 -0.00321 0.00000 -0.01583 -0.01600 1.97585 A24 1.84862 -0.00080 0.00000 -0.00101 -0.00092 1.84770 A25 2.04664 0.00492 0.00000 0.01274 0.01196 2.05860 A26 1.61824 0.00560 0.00000 0.00650 0.00650 1.62474 A27 2.06769 -0.00316 0.00000 0.00539 0.00570 2.07339 A28 1.65619 0.00163 0.00000 -0.00194 -0.00129 1.65491 A29 2.06117 -0.00239 0.00000 -0.00807 -0.00798 2.05319 A30 1.86978 -0.00503 0.00000 -0.02306 -0.02367 1.84612 A31 1.90699 -0.00223 0.00000 -0.01536 -0.01753 1.88946 A32 1.88847 -0.00632 0.00000 -0.03782 -0.03804 1.85043 A33 1.30240 0.00994 0.00000 0.03107 0.03176 1.33416 A34 1.84959 0.00364 0.00000 0.00517 0.00588 1.85548 A35 2.41255 -0.00829 0.00000 -0.03985 -0.04056 2.37198 A36 1.95728 0.00296 0.00000 0.03992 0.04071 1.99799 A37 1.90647 -0.00245 0.00000 0.00218 0.00392 1.91039 A38 1.89139 -0.00618 0.00000 -0.05188 -0.05233 1.83906 A39 1.22687 0.00922 0.00000 0.14318 0.15213 1.37900 A40 1.85411 0.00367 0.00000 0.00296 0.00182 1.85592 A41 2.43909 -0.00822 0.00000 -0.09152 -0.09965 2.33944 A42 1.95475 0.00342 0.00000 0.05133 0.04957 2.00432 A43 1.91863 -0.00069 0.00000 -0.00488 -0.00412 1.91451 A44 2.27810 0.01049 0.00000 0.02615 0.02576 2.30386 A45 2.08641 -0.00979 0.00000 -0.02122 -0.02161 2.06481 A46 1.88353 -0.00601 0.00000 0.00022 -0.00026 1.88326 A47 1.91854 -0.00060 0.00000 -0.00301 -0.00303 1.91551 A48 2.27348 0.01041 0.00000 0.03068 0.03069 2.30418 A49 2.09116 -0.00981 0.00000 -0.02767 -0.02766 2.06350 D1 -0.01799 0.00001 0.00000 0.02399 0.02413 0.00614 D2 -2.99885 -0.00760 0.00000 -0.03327 -0.03239 -3.03124 D3 2.97203 0.00771 0.00000 0.06845 0.06789 3.03992 D4 -0.00883 0.00010 0.00000 0.01119 0.01136 0.00254 D5 0.51557 0.00551 0.00000 0.02701 0.02704 0.54261 D6 -1.17604 0.00018 0.00000 0.02439 0.02365 -1.15239 D7 -3.11639 0.00352 0.00000 0.04599 0.04592 -3.07047 D8 -2.48091 -0.00140 0.00000 -0.01345 -0.01331 -2.49422 D9 2.11066 -0.00673 0.00000 -0.01607 -0.01670 2.09396 D10 0.17031 -0.00338 0.00000 0.00553 0.00557 0.17588 D11 -0.48437 -0.00551 0.00000 -0.07292 -0.07242 -0.55679 D12 1.13908 0.00025 0.00000 0.01430 0.01452 1.15360 D13 3.07821 -0.00330 0.00000 -0.01842 -0.01787 3.06034 D14 2.50307 0.00129 0.00000 -0.01999 -0.01954 2.48353 D15 -2.15667 0.00705 0.00000 0.06724 0.06740 -2.08927 D16 -0.21754 0.00350 0.00000 0.03451 0.03501 -0.18253 D17 0.46223 0.00537 0.00000 0.07158 0.07155 0.53378 D18 -1.56112 0.00409 0.00000 0.05103 0.05074 -1.51038 D19 2.75362 0.00119 0.00000 0.03579 0.03596 2.78958 D20 -1.14509 -0.00280 0.00000 -0.01003 -0.00958 -1.15468 D21 3.11474 -0.00409 0.00000 -0.03058 -0.03039 3.08435 D22 1.14630 -0.00699 0.00000 -0.04581 -0.04518 1.10112 D23 -3.09699 0.00299 0.00000 0.01925 0.01966 -3.07733 D24 1.16285 0.00171 0.00000 -0.00130 -0.00115 1.16170 D25 -0.80560 -0.00120 0.00000 -0.01654 -0.01594 -0.82153 D26 -0.97404 -0.00166 0.00000 -0.02149 -0.02379 -0.99783 D27 -2.98689 -0.00135 0.00000 0.00202 -0.00036 -2.98724 D28 1.42047 -0.00892 0.00000 -0.10158 -0.09641 1.32406 D29 1.08476 0.00364 0.00000 -0.01873 -0.01924 1.06553 D30 -0.92809 0.00396 0.00000 0.00478 0.00420 -0.92389 D31 -2.80391 -0.00361 0.00000 -0.09882 -0.09185 -2.89576 D32 -3.08832 0.00056 0.00000 -0.02252 -0.02449 -3.11281 D33 1.18202 0.00087 0.00000 0.00099 -0.00106 1.18096 D34 -0.69381 -0.00670 0.00000 -0.10261 -0.09711 -0.79092 D35 0.01362 -0.00006 0.00000 -0.02571 -0.02559 -0.01197 D36 -1.94086 -0.00778 0.00000 -0.05824 -0.05818 -1.99903 D37 2.32068 -0.00642 0.00000 -0.05838 -0.05835 2.26233 D38 1.96045 0.00777 0.00000 0.01562 0.01588 1.97633 D39 0.00597 0.00005 0.00000 -0.01691 -0.01670 -0.01073 D40 -2.01568 0.00141 0.00000 -0.01705 -0.01688 -2.03256 D41 -2.30319 0.00640 0.00000 0.01915 0.01926 -2.28394 D42 2.02551 -0.00132 0.00000 -0.01339 -0.01333 2.01218 D43 0.00386 0.00004 0.00000 -0.01353 -0.01350 -0.00964 D44 -0.48795 -0.00549 0.00000 -0.02512 -0.02502 -0.51297 D45 1.18067 0.00239 0.00000 -0.01703 -0.01665 1.16401 D46 -3.14104 -0.00328 0.00000 -0.04786 -0.04752 3.09463 D47 1.53955 -0.00402 0.00000 -0.00888 -0.00895 1.53060 D48 -3.07502 0.00386 0.00000 -0.00080 -0.00059 -3.07561 D49 -1.11354 -0.00181 0.00000 -0.03163 -0.03145 -1.14499 D50 -2.77082 -0.00119 0.00000 0.00071 0.00055 -2.77027 D51 -1.10220 0.00669 0.00000 0.00879 0.00891 -1.09329 D52 0.85928 0.00102 0.00000 -0.02203 -0.02195 0.83733 D53 1.00084 0.00234 0.00000 -0.01181 -0.01249 0.98835 D54 3.00704 0.00207 0.00000 -0.03413 -0.03373 2.97331 D55 -1.37847 0.00888 0.00000 0.02315 0.02290 -1.35558 D56 -1.05285 -0.00346 0.00000 -0.02526 -0.02522 -1.07808 D57 0.95335 -0.00374 0.00000 -0.04758 -0.04646 0.90689 D58 2.85102 0.00308 0.00000 0.00970 0.01017 2.86119 D59 3.11151 -0.00009 0.00000 -0.00904 -0.00956 3.10194 D60 -1.16548 -0.00037 0.00000 -0.03136 -0.03080 -1.19628 D61 0.73220 0.00645 0.00000 0.02592 0.02582 0.75802 D62 -0.01888 -0.00005 0.00000 0.02427 0.02455 0.00567 D63 2.01777 -0.00655 0.00000 -0.03384 -0.03361 1.98416 D64 -1.44861 -0.01010 0.00000 -0.18449 -0.17696 -1.62557 D65 -2.04996 0.00650 0.00000 0.07328 0.07401 -1.97595 D66 -0.01331 0.00000 0.00000 0.01517 0.01585 0.00254 D67 2.80350 -0.00355 0.00000 -0.13549 -0.12750 2.67599 D68 1.52147 0.01011 0.00000 0.04232 0.04073 1.56220 D69 -2.72507 0.00361 0.00000 -0.01579 -0.01743 -2.74249 D70 0.09174 0.00006 0.00000 -0.16644 -0.16078 -0.06904 D71 -2.04547 0.00389 0.00000 0.02598 0.02759 -2.01788 D72 1.09376 0.00460 0.00000 0.02827 0.02861 1.12237 D73 -0.00192 0.00009 0.00000 -0.00772 -0.00768 -0.00960 D74 3.13731 0.00079 0.00000 -0.00542 -0.00666 3.13065 D75 2.83529 -0.00568 0.00000 -0.00562 -0.00308 2.83221 D76 -0.30867 -0.00498 0.00000 -0.00333 -0.00205 -0.31072 D77 2.07168 -0.00415 0.00000 -0.04047 -0.03942 2.03226 D78 -1.06077 -0.00460 0.00000 -0.04723 -0.04836 -1.10913 D79 0.02495 -0.00014 0.00000 -0.01869 -0.01972 0.00523 D80 -3.10750 -0.00059 0.00000 -0.02545 -0.02866 -3.13616 D81 -2.89239 0.00480 0.00000 0.11275 0.12155 -2.77085 D82 0.25834 0.00435 0.00000 0.10599 0.11260 0.37095 D83 -0.02619 0.00033 0.00000 0.01386 0.01491 -0.01128 D84 3.10741 0.00084 0.00000 0.02004 0.02273 3.13014 D85 0.01763 -0.00026 0.00000 -0.00402 -0.00472 0.01291 D86 -3.12188 -0.00091 0.00000 -0.00612 -0.00567 -3.12756 Item Value Threshold Converged? Maximum Force 0.018285 0.000450 NO RMS Force 0.005808 0.000300 NO Maximum Displacement 0.309437 0.001800 NO RMS Displacement 0.046718 0.001200 NO Predicted change in Energy=-1.840962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650303 -2.383804 0.685936 2 6 0 0.649758 -2.378088 -0.693721 3 6 0 -0.165327 -1.466131 -1.387859 4 6 0 -1.453367 -1.073815 -0.758109 5 6 0 -1.451265 -1.075981 0.767051 6 6 0 -0.167625 -1.485055 1.391004 7 6 0 0.914437 0.216455 0.706154 8 6 0 0.909112 0.205216 -0.705390 9 6 0 0.105480 1.396149 -1.133540 10 8 0 -0.341611 2.089510 -0.010242 11 6 0 0.111438 1.411336 1.120417 12 8 0 -0.197241 1.823161 -2.235097 13 8 0 -0.188759 1.853080 2.217097 14 1 0 1.202327 -3.144395 1.253155 15 1 0 1.198875 -3.134617 -1.268812 16 1 0 -0.097981 -1.420226 -2.484042 17 1 0 -2.153736 -1.881665 -1.108657 18 1 0 -1.863814 -0.117295 -1.159974 19 1 0 -2.159430 -1.877413 1.117449 20 1 0 -1.851390 -0.116636 1.172854 21 1 0 -0.102686 -1.458823 2.487993 22 1 0 1.552997 -0.194021 1.491459 23 1 0 1.591855 -0.185499 -1.465126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379669 0.000000 3 C 2.409980 1.406363 0.000000 4 C 2.868233 2.475562 1.486454 0.000000 5 C 2.476604 2.871173 2.539585 1.525163 0.000000 6 C 1.404947 2.410747 2.778929 2.537901 1.484720 7 C 2.613718 2.959960 2.895148 3.068446 2.696414 8 C 2.950558 2.596317 2.100854 2.687008 3.062831 9 C 4.230291 3.838560 2.886288 2.944771 3.485273 10 O 4.634554 4.627028 3.817262 3.435395 3.443233 11 C 3.857750 4.235637 3.827253 3.486180 2.958658 12 O 5.191273 4.554530 3.396803 3.485946 4.357809 13 O 4.582539 5.203725 4.900349 4.360940 3.503706 14 H 1.097710 2.163997 3.414967 3.922396 3.399439 15 H 2.164645 1.097540 2.158487 3.397368 3.925043 16 H 3.396640 2.163761 1.099208 2.221693 3.538289 17 H 3.366800 2.877184 2.050462 1.125177 2.158906 18 H 3.855545 3.412714 2.180859 1.115748 2.191506 19 H 2.887427 3.379726 3.228338 2.159169 1.125419 20 H 3.411101 3.854090 3.349805 2.191627 1.115849 21 H 2.161017 3.396252 3.876366 3.536912 2.219657 22 H 2.501774 3.218852 3.586277 3.856530 3.213754 23 H 3.216540 2.508000 2.175702 3.249979 3.877649 6 7 8 9 10 6 C 0.000000 7 C 2.129557 0.000000 8 C 2.900215 1.411599 0.000000 9 C 3.840475 2.330357 1.499153 0.000000 10 O 3.843342 2.366266 2.366031 1.393714 0.000000 11 C 2.922358 1.498053 2.329072 2.254015 1.394117 12 O 4.908542 3.531047 2.486316 1.219593 2.245388 13 O 3.438899 2.485665 3.530114 3.394426 2.245061 14 H 2.156195 3.417222 3.891242 5.245563 5.601222 15 H 3.415113 3.900138 3.399396 4.662794 5.590045 16 H 3.876214 3.725731 2.611495 3.130052 4.300848 17 H 3.217180 4.136344 3.728101 3.981048 4.501172 18 H 3.354894 3.363406 2.828388 2.483813 2.917015 19 H 2.048430 3.741939 4.132316 4.573070 4.506954 20 H 2.180648 2.824634 3.354364 3.381908 2.923393 21 H 1.099222 2.648782 3.740382 4.616243 4.346141 22 H 2.153463 1.092224 2.323816 3.393312 3.325532 23 H 3.597513 2.309745 1.093616 2.195649 3.321242 11 12 13 14 15 11 C 0.000000 12 O 3.394754 0.000000 13 O 1.219821 4.452302 0.000000 14 H 4.686400 6.229230 5.276274 0.000000 15 H 5.249440 5.240459 6.241331 2.521988 0.000000 16 H 4.588433 3.254442 5.729178 4.316271 2.469363 17 H 4.576422 4.338488 5.373090 4.293693 3.582672 18 H 3.382087 2.774658 4.253562 4.938395 4.300714 19 H 3.996588 5.365072 4.359971 3.595145 4.307321 20 H 2.487999 4.255955 2.781109 4.301042 4.937009 21 H 3.186523 5.752212 3.324079 2.463542 4.314618 22 H 2.189278 4.584711 2.784041 2.980683 4.048655 23 H 3.380318 2.797934 4.570028 4.036812 2.981656 16 17 18 19 20 16 H 0.000000 17 H 2.516096 0.000000 18 H 2.562997 1.788768 0.000000 19 H 4.174845 2.226118 2.893451 0.000000 20 H 4.259892 2.900351 2.332860 1.788378 0.000000 21 H 4.972187 4.161910 4.267192 2.506751 2.566910 22 H 4.475927 4.832042 4.325573 4.093386 3.420139 23 H 2.327721 4.127167 3.469787 4.858437 4.338158 21 22 23 21 H 0.000000 22 H 2.309566 0.000000 23 H 4.485530 2.956853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323660 0.685138 -0.683444 2 6 0 2.315761 -0.694508 -0.683689 3 6 0 1.385175 -1.387565 0.111005 4 6 0 0.965891 -0.757771 1.390499 5 6 0 0.970505 0.767385 1.389181 6 6 0 1.408422 1.391264 0.115056 7 6 0 -0.270194 0.709597 -1.004138 8 6 0 -0.261297 -0.701965 -0.999251 9 6 0 -1.470124 -1.128586 -0.221954 10 8 0 -2.171288 -0.004392 0.210472 11 6 0 -1.481627 1.125393 -0.227153 12 8 0 -1.905363 -2.229601 0.070863 13 8 0 -1.928077 2.222638 0.063880 14 1 0 3.096987 1.251398 -1.218497 15 1 0 3.083163 -1.270551 -1.216477 16 1 0 1.339021 -2.483643 0.042146 17 1 0 1.757741 -1.109914 2.108127 18 1 0 0.000026 -1.158303 1.779822 19 1 0 1.756873 1.116194 2.114801 20 1 0 0.003312 1.174528 1.768512 21 1 0 1.385339 2.488322 0.050091 22 1 0 0.155329 1.494537 -1.633228 23 1 0 0.142998 -1.462014 -1.673689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2453262 0.8689678 0.6548619 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0780385271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.008634 0.003601 0.016368 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.304412173710E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012042960 -0.012755213 0.008636400 2 6 -0.012004333 -0.012289988 -0.008609139 3 6 0.005201597 0.007061434 0.017283365 4 6 -0.006877549 -0.010055595 0.000727644 5 6 -0.007319008 -0.009813429 -0.001190230 6 6 0.004725748 0.005664202 -0.016405687 7 6 -0.005895586 -0.000426215 0.009236255 8 6 -0.001247963 -0.000738403 -0.009054416 9 6 0.006318809 -0.012262686 -0.007981066 10 8 -0.009607284 0.013906290 -0.000309573 11 6 0.005882926 -0.012613050 0.008521140 12 8 -0.003009102 0.005121998 -0.000325916 13 8 -0.002906381 0.005149369 0.000103606 14 1 0.009134156 0.003199150 -0.000193694 15 1 0.009188204 0.003242936 0.000180937 16 1 -0.000612545 0.004203804 -0.001113724 17 1 -0.007762496 -0.000514570 0.000660804 18 1 0.002762487 0.004478642 -0.000448328 19 1 -0.007834452 -0.000426606 -0.000730949 20 1 0.002897317 0.004439079 0.000514701 21 1 -0.000271769 0.004801215 0.001180114 22 1 0.016890715 0.005382937 -0.009118537 23 1 0.014389468 0.005244697 0.008436294 ------------------------------------------------------------------- Cartesian Forces: Max 0.017283365 RMS 0.007563017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010265492 RMS 0.003689699 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06633 -0.00117 0.00122 0.00326 0.00767 Eigenvalues --- 0.00889 0.01263 0.01360 0.01395 0.01706 Eigenvalues --- 0.02141 0.02244 0.02905 0.02930 0.03201 Eigenvalues --- 0.03499 0.03569 0.04008 0.04029 0.04134 Eigenvalues --- 0.04298 0.04476 0.05121 0.05266 0.07476 Eigenvalues --- 0.07970 0.08621 0.08945 0.09646 0.10049 Eigenvalues --- 0.10652 0.10672 0.11425 0.12221 0.14099 Eigenvalues --- 0.15057 0.16365 0.17845 0.18160 0.18556 Eigenvalues --- 0.30210 0.31694 0.33005 0.34072 0.35006 Eigenvalues --- 0.35565 0.35648 0.36613 0.37292 0.37598 Eigenvalues --- 0.37869 0.38173 0.39997 0.42522 0.42968 Eigenvalues --- 0.44410 0.47495 0.52866 0.56307 0.69208 Eigenvalues --- 0.70136 1.18230 1.18986 Eigenvectors required to have negative eigenvalues: R15 R7 D68 D5 D8 1 0.52593 0.49353 -0.16037 -0.16016 -0.15762 D11 D44 D14 D64 D17 1 0.15657 0.15565 0.15392 0.15386 -0.15213 RFO step: Lambda0=1.423948312D-04 Lambda=-2.40377528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04427484 RMS(Int)= 0.00368118 Iteration 2 RMS(Cart)= 0.00249121 RMS(Int)= 0.00198164 Iteration 3 RMS(Cart)= 0.00002542 RMS(Int)= 0.00198150 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00198150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60720 0.00030 0.00000 0.02215 0.02305 2.63024 R2 2.65497 0.00029 0.00000 -0.01760 -0.01774 2.63723 R3 2.07437 0.00228 0.00000 0.00158 0.00158 2.07595 R4 2.65764 0.00026 0.00000 -0.02723 -0.02620 2.63144 R5 2.07405 0.00227 0.00000 0.00247 0.00247 2.07652 R6 2.80899 0.00764 0.00000 0.00122 0.00047 2.80946 R7 3.97004 0.00686 0.00000 0.17243 0.17266 4.14270 R8 2.07720 0.00125 0.00000 0.00214 0.00214 2.07934 R9 2.88214 -0.00366 0.00000 -0.00255 -0.00286 2.87928 R10 2.12628 0.00500 0.00000 0.00512 0.00512 2.13139 R11 2.10846 0.00298 0.00000 0.00626 0.00626 2.11472 R12 2.80571 0.00795 0.00000 0.01107 0.01154 2.81725 R13 2.12673 0.00501 0.00000 0.00341 0.00341 2.13014 R14 2.10865 0.00296 0.00000 0.00561 0.00561 2.11426 R15 4.02428 0.00746 0.00000 -0.04364 -0.04422 3.98006 R16 2.07723 0.00128 0.00000 0.00238 0.00238 2.07961 R17 2.66754 -0.00264 0.00000 0.00033 0.00030 2.66784 R18 2.83091 0.00116 0.00000 -0.00078 -0.00038 2.83053 R19 2.06400 0.00130 0.00000 0.00233 0.00233 2.06634 R20 2.83299 0.00123 0.00000 -0.01060 -0.01061 2.82238 R21 2.06663 0.00125 0.00000 -0.00463 -0.00463 2.06200 R22 2.63374 0.01002 0.00000 0.01546 0.01483 2.64857 R23 2.30470 0.00283 0.00000 0.00046 0.00046 2.30516 R24 2.63450 0.01027 0.00000 0.01036 0.00998 2.64448 R25 2.30513 0.00267 0.00000 -0.00058 -0.00058 2.30455 A1 2.09320 -0.00241 0.00000 -0.00943 -0.01033 2.08287 A2 2.11741 -0.00084 0.00000 -0.00738 -0.00791 2.10950 A3 2.06769 0.00379 0.00000 0.02293 0.02244 2.09013 A4 2.09034 -0.00235 0.00000 -0.00387 -0.00334 2.08699 A5 2.11873 -0.00084 0.00000 -0.01198 -0.01281 2.10591 A6 2.06954 0.00370 0.00000 0.02034 0.01955 2.08908 A7 2.05358 0.00321 0.00000 0.02796 0.02728 2.08086 A8 1.62996 0.00327 0.00000 -0.01175 -0.01161 1.61835 A9 2.07577 -0.00164 0.00000 0.01079 0.01019 2.08595 A10 1.66651 0.00241 0.00000 -0.02978 -0.02908 1.63743 A11 2.05394 -0.00203 0.00000 -0.00875 -0.00987 2.04406 A12 1.83320 -0.00421 0.00000 -0.02007 -0.02048 1.81272 A13 2.00655 -0.00256 0.00000 -0.00588 -0.00639 2.00016 A14 1.79044 0.00623 0.00000 0.02522 0.02566 1.81610 A15 1.97407 -0.00232 0.00000 -0.01662 -0.01681 1.95727 A16 1.88745 -0.00104 0.00000 -0.00036 -0.00041 1.88704 A17 1.94110 0.00081 0.00000 -0.00023 -0.00017 1.94093 A18 1.84868 -0.00049 0.00000 0.00151 0.00156 1.85024 A19 2.00626 -0.00267 0.00000 -0.00707 -0.00640 1.99986 A20 1.88756 -0.00104 0.00000 0.00408 0.00432 1.89188 A21 1.94116 0.00088 0.00000 -0.00505 -0.00609 1.93507 A22 1.78951 0.00628 0.00000 0.02622 0.02577 1.81528 A23 1.97585 -0.00229 0.00000 -0.01744 -0.01761 1.95823 A24 1.84770 -0.00049 0.00000 0.00432 0.00461 1.85230 A25 2.05860 0.00324 0.00000 0.00901 0.00849 2.06709 A26 1.62474 0.00323 0.00000 0.01973 0.01937 1.64411 A27 2.07339 -0.00170 0.00000 0.00486 0.00559 2.07898 A28 1.65491 0.00224 0.00000 0.02713 0.02666 1.68156 A29 2.05319 -0.00185 0.00000 -0.01326 -0.01352 2.03967 A30 1.84612 -0.00429 0.00000 -0.04583 -0.04540 1.80072 A31 1.88946 -0.00170 0.00000 0.00941 0.01123 1.90069 A32 1.85043 -0.00458 0.00000 -0.04281 -0.04302 1.80740 A33 1.33416 0.00793 0.00000 0.14361 0.15132 1.48548 A34 1.85548 0.00253 0.00000 0.00367 0.00262 1.85810 A35 2.37198 -0.00666 0.00000 -0.11123 -0.11762 2.25436 A36 1.99799 0.00281 0.00000 0.05760 0.05318 2.05117 A37 1.91039 -0.00158 0.00000 -0.02854 -0.03039 1.88000 A38 1.83906 -0.00458 0.00000 -0.02027 -0.02051 1.81855 A39 1.37900 0.00793 0.00000 0.00472 0.00408 1.38309 A40 1.85592 0.00237 0.00000 0.00542 0.00586 1.86178 A41 2.33944 -0.00617 0.00000 -0.03222 -0.03333 2.30611 A42 2.00432 0.00234 0.00000 0.04689 0.04730 2.05162 A43 1.91451 -0.00074 0.00000 -0.00382 -0.00373 1.91078 A44 2.30386 0.00639 0.00000 0.02459 0.02454 2.32841 A45 2.06481 -0.00564 0.00000 -0.02077 -0.02083 2.04398 A46 1.88326 -0.00326 0.00000 0.00058 0.00018 1.88345 A47 1.91551 -0.00089 0.00000 -0.00566 -0.00495 1.91056 A48 2.30418 0.00650 0.00000 0.02024 0.01988 2.32406 A49 2.06350 -0.00561 0.00000 -0.01457 -0.01494 2.04856 D1 0.00614 -0.00003 0.00000 -0.02474 -0.02452 -0.01838 D2 -3.03124 -0.00605 0.00000 -0.07680 -0.07606 -3.10730 D3 3.03992 0.00609 0.00000 0.04395 0.04326 3.08318 D4 0.00254 0.00007 0.00000 -0.00811 -0.00828 -0.00574 D5 0.54261 0.00422 0.00000 0.01955 0.01944 0.56206 D6 -1.15239 -0.00048 0.00000 -0.02310 -0.02294 -1.17533 D7 -3.07047 0.00303 0.00000 0.01733 0.01707 -3.05341 D8 -2.49422 -0.00146 0.00000 -0.04540 -0.04574 -2.53996 D9 2.09396 -0.00615 0.00000 -0.08806 -0.08811 2.00585 D10 0.17588 -0.00265 0.00000 -0.04762 -0.04811 0.12777 D11 -0.55679 -0.00423 0.00000 0.03536 0.03536 -0.52142 D12 1.15360 0.00070 0.00000 -0.00108 -0.00104 1.15257 D13 3.06034 -0.00267 0.00000 -0.02894 -0.02960 3.03074 D14 2.48353 0.00137 0.00000 0.08407 0.08449 2.56801 D15 -2.08927 0.00629 0.00000 0.04763 0.04809 -2.04118 D16 -0.18253 0.00293 0.00000 0.01977 0.01952 -0.16301 D17 0.53378 0.00412 0.00000 -0.04421 -0.04450 0.48929 D18 -1.51038 0.00265 0.00000 -0.05698 -0.05728 -1.56765 D19 2.78958 0.00071 0.00000 -0.06580 -0.06604 2.72354 D20 -1.15468 -0.00142 0.00000 -0.01920 -0.01889 -1.17356 D21 3.08435 -0.00288 0.00000 -0.03196 -0.03167 3.05268 D22 1.10112 -0.00483 0.00000 -0.04079 -0.04043 1.06069 D23 -3.07733 0.00266 0.00000 0.02450 0.02416 -3.05317 D24 1.16170 0.00120 0.00000 0.01173 0.01138 1.17307 D25 -0.82153 -0.00075 0.00000 0.00291 0.00262 -0.81892 D26 -0.99783 -0.00174 0.00000 0.01216 0.01241 -0.98543 D27 -2.98724 -0.00142 0.00000 0.02929 0.02879 -2.95845 D28 1.32406 -0.00601 0.00000 -0.02248 -0.02301 1.30105 D29 1.06553 0.00226 0.00000 0.03525 0.03543 1.10096 D30 -0.92389 0.00257 0.00000 0.05238 0.05182 -0.87207 D31 -2.89576 -0.00201 0.00000 0.00061 0.00001 -2.89575 D32 -3.11281 -0.00017 0.00000 0.00948 0.01001 -3.10280 D33 1.18096 0.00015 0.00000 0.02660 0.02639 1.20736 D34 -0.79092 -0.00443 0.00000 -0.02516 -0.02541 -0.81633 D35 -0.01197 -0.00004 0.00000 0.04277 0.04236 0.03039 D36 -1.99903 -0.00562 0.00000 0.01161 0.01117 -1.98787 D37 2.26233 -0.00490 0.00000 0.00677 0.00645 2.26877 D38 1.97633 0.00556 0.00000 0.07047 0.07029 2.04662 D39 -0.01073 -0.00002 0.00000 0.03931 0.03909 0.02836 D40 -2.03256 0.00070 0.00000 0.03447 0.03437 -1.99819 D41 -2.28394 0.00481 0.00000 0.07195 0.07184 -2.21210 D42 2.01218 -0.00078 0.00000 0.04079 0.04064 2.05283 D43 -0.00964 -0.00005 0.00000 0.03595 0.03592 0.02628 D44 -0.51297 -0.00401 0.00000 -0.03013 -0.03062 -0.54359 D45 1.16401 0.00135 0.00000 0.00836 0.00773 1.17175 D46 3.09463 -0.00285 0.00000 -0.03278 -0.03333 3.06130 D47 1.53060 -0.00257 0.00000 -0.01197 -0.01203 1.51856 D48 -3.07561 0.00279 0.00000 0.02653 0.02632 -3.04929 D49 -1.14499 -0.00141 0.00000 -0.01462 -0.01474 -1.15973 D50 -2.77027 -0.00059 0.00000 0.00040 0.00004 -2.77023 D51 -1.09329 0.00477 0.00000 0.03890 0.03840 -1.05489 D52 0.83733 0.00057 0.00000 -0.00225 -0.00267 0.83466 D53 0.98835 0.00153 0.00000 0.02823 0.02991 1.01826 D54 2.97331 0.00144 0.00000 0.01594 0.01709 2.99041 D55 -1.35558 0.00673 0.00000 0.11311 0.10762 -1.24796 D56 -1.07808 -0.00238 0.00000 0.01377 0.01510 -1.06297 D57 0.90689 -0.00248 0.00000 0.00148 0.00228 0.90917 D58 2.86119 0.00282 0.00000 0.09865 0.09280 2.95399 D59 3.10194 -0.00011 0.00000 0.02986 0.03195 3.13389 D60 -1.19628 -0.00021 0.00000 0.01756 0.01913 -1.17715 D61 0.75802 0.00509 0.00000 0.11473 0.10966 0.86767 D62 0.00567 0.00009 0.00000 -0.02502 -0.02496 -0.01929 D63 1.98416 -0.00476 0.00000 -0.05924 -0.05966 1.92450 D64 -1.62557 -0.00731 0.00000 0.00968 0.01068 -1.61489 D65 -1.97595 0.00491 0.00000 0.01808 0.01810 -1.95785 D66 0.00254 0.00006 0.00000 -0.01614 -0.01660 -0.01406 D67 2.67599 -0.00249 0.00000 0.05278 0.05374 2.72974 D68 1.56220 0.00792 0.00000 0.16088 0.15278 1.71498 D69 -2.74249 0.00307 0.00000 0.12665 0.11808 -2.62441 D70 -0.06904 0.00052 0.00000 0.19557 0.18842 0.11938 D71 -2.01788 0.00311 0.00000 0.02740 0.02636 -1.99152 D72 1.12237 0.00352 0.00000 0.03023 0.03165 1.15402 D73 -0.00960 0.00023 0.00000 0.02018 0.02091 0.01131 D74 3.13065 0.00065 0.00000 0.02301 0.02620 -3.12634 D75 2.83221 -0.00451 0.00000 -0.12881 -0.13816 2.69405 D76 -0.31072 -0.00409 0.00000 -0.12598 -0.13287 -0.44359 D77 2.03226 -0.00317 0.00000 -0.03168 -0.03349 1.99877 D78 -1.10913 -0.00343 0.00000 -0.02667 -0.02677 -1.13590 D79 0.00523 -0.00033 0.00000 0.00763 0.00750 0.01273 D80 -3.13616 -0.00059 0.00000 0.01264 0.01422 -3.12194 D81 -2.77085 0.00430 0.00000 -0.02431 -0.02802 -2.79887 D82 0.37095 0.00404 0.00000 -0.01929 -0.02130 0.34965 D83 -0.01128 0.00051 0.00000 0.00507 0.00569 -0.00559 D84 3.13014 0.00073 0.00000 0.00085 0.00021 3.13035 D85 0.01291 -0.00048 0.00000 -0.01542 -0.01623 -0.00332 D86 -3.12756 -0.00084 0.00000 -0.01783 -0.02060 3.13503 Item Value Threshold Converged? Maximum Force 0.010265 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.281010 0.001800 NO RMS Displacement 0.044372 0.001200 NO Predicted change in Energy=-1.179276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632448 -2.389177 0.698889 2 6 0 0.632320 -2.409553 -0.692826 3 6 0 -0.185580 -1.526509 -1.393056 4 6 0 -1.463483 -1.078773 -0.779235 5 6 0 -1.465386 -1.066855 0.744365 6 6 0 -0.172406 -1.467061 1.369341 7 6 0 0.929659 0.204175 0.714888 8 6 0 0.932664 0.225763 -0.696702 9 6 0 0.088458 1.386691 -1.109286 10 8 0 -0.388746 2.046399 0.031518 11 6 0 0.096645 1.368473 1.155407 12 8 0 -0.247453 1.835868 -2.192524 13 8 0 -0.212021 1.806274 2.250978 14 1 0 1.227602 -3.112308 1.273060 15 1 0 1.233007 -3.147465 -1.242486 16 1 0 -0.108740 -1.469717 -2.489238 17 1 0 -2.216364 -1.844123 -1.124967 18 1 0 -1.808798 -0.097677 -1.192161 19 1 0 -2.195626 -1.846027 1.105303 20 1 0 -1.838204 -0.086916 1.134848 21 1 0 -0.107195 -1.396820 2.465643 22 1 0 1.701701 -0.153389 1.401729 23 1 0 1.627850 -0.179830 -1.433488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391864 0.000000 3 C 2.406159 1.392498 0.000000 4 C 2.880093 2.484117 1.486701 0.000000 5 C 2.480224 2.875540 2.533329 1.523647 0.000000 6 C 1.395562 2.405911 2.763068 2.536538 1.490825 7 C 2.610376 2.983563 2.946600 3.099272 2.711573 8 C 2.979214 2.652379 2.192222 2.729496 3.081912 9 C 4.221682 3.857550 2.939788 2.931888 3.445336 10 O 4.600278 4.628473 3.851799 3.402804 3.370409 11 C 3.823013 4.239858 3.867200 3.487958 2.922280 12 O 5.194756 4.587668 3.456668 3.459949 4.305169 13 O 4.552352 5.210767 4.938332 4.367131 3.477884 14 H 1.098544 2.170928 3.408814 3.948305 3.422803 15 H 2.169011 1.098847 2.159296 3.430037 3.944343 16 H 3.399842 2.158602 1.100339 2.216367 3.529728 17 H 3.426262 2.936233 2.072881 1.127884 2.159286 18 H 3.845351 3.398995 2.171810 1.119062 2.192572 19 H 2.908296 3.398251 3.222448 2.162451 1.127224 20 H 3.405082 3.852081 3.345727 2.188128 1.118816 21 H 2.157142 3.398299 3.861673 3.531275 2.217286 22 H 2.576050 3.258990 3.641169 3.953648 3.361100 23 H 3.227858 2.551729 2.259138 3.285192 3.885610 6 7 8 9 10 6 C 0.000000 7 C 2.106155 0.000000 8 C 2.890566 1.411758 0.000000 9 C 3.788871 2.331003 1.493540 0.000000 10 O 3.765764 2.366216 2.364560 1.401561 0.000000 11 C 2.856293 1.497851 2.331313 2.264782 1.399399 12 O 4.858174 3.535684 2.494513 1.219836 2.238448 13 O 3.390217 2.495941 3.535128 3.399664 2.239396 14 H 2.162436 3.376297 3.887115 5.216724 5.546734 15 H 3.408898 3.893177 3.430271 4.678280 5.588327 16 H 3.859106 3.761199 2.678127 3.178399 4.335399 17 H 3.246770 4.180677 3.792654 3.968704 4.451270 18 H 3.333809 3.350686 2.804587 2.410352 2.847981 19 H 2.075270 3.758079 4.162419 4.535627 4.423664 20 H 2.175930 2.814635 3.336174 3.304495 2.805227 21 H 1.100484 2.589092 3.703310 4.535012 4.226109 22 H 2.288900 1.093458 2.266845 3.358511 3.329642 23 H 3.571237 2.291386 1.091166 2.220095 3.342005 11 12 13 14 15 11 C 0.000000 12 O 3.397868 0.000000 13 O 1.219516 4.443742 0.000000 14 H 4.622802 6.218560 5.217401 0.000000 15 H 5.237834 5.284689 6.231526 2.515797 0.000000 16 H 4.623954 3.321772 5.763023 4.317267 2.483851 17 H 4.568467 4.307972 5.360951 4.384031 3.689265 18 H 3.360266 2.679015 4.246166 4.938121 4.307705 19 H 3.948421 5.312946 4.311213 3.653778 4.354466 20 H 2.421203 4.159206 2.733933 4.309439 4.944797 21 H 3.066776 5.671725 3.211990 2.479281 4.314060 22 H 2.225521 4.546977 2.867722 2.999421 4.021945 23 H 3.382929 2.855859 4.572200 4.010613 2.999873 16 17 18 19 20 16 H 0.000000 17 H 2.538404 0.000000 18 H 2.540690 1.794631 0.000000 19 H 4.173420 2.230368 2.912852 0.000000 20 H 4.247021 2.887481 2.327219 1.795297 0.000000 21 H 4.955418 4.188217 4.238249 2.532559 2.546224 22 H 4.488880 4.959235 4.365201 4.259348 3.550574 23 H 2.407106 4.200361 3.446090 4.882687 4.314917 21 22 23 21 H 0.000000 22 H 2.439291 0.000000 23 H 4.437867 2.836302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302883 0.760925 -0.648094 2 6 0 2.359020 -0.629659 -0.668427 3 6 0 1.469947 -1.364886 0.111342 4 6 0 0.968149 -0.782989 1.384086 5 6 0 0.917013 0.739601 1.408705 6 6 0 1.339926 1.394990 0.138206 7 6 0 -0.279852 0.716204 -1.024317 8 6 0 -0.265041 -0.695254 -1.049367 9 6 0 -1.439969 -1.150397 -0.247461 10 8 0 -2.142913 -0.034349 0.226543 11 6 0 -1.479741 1.113878 -0.220775 12 8 0 -1.871098 -2.249837 0.058086 13 8 0 -1.954694 2.192997 0.090899 14 1 0 3.028676 1.362566 -1.212054 15 1 0 3.128641 -1.150886 -1.254489 16 1 0 1.443704 -2.460790 0.016201 17 1 0 1.719024 -1.121243 2.154730 18 1 0 -0.011997 -1.225989 1.692895 19 1 0 1.664216 1.108413 2.167850 20 1 0 -0.083463 1.099243 1.757208 21 1 0 1.243527 2.490069 0.087490 22 1 0 0.083113 1.424057 -1.774552 23 1 0 0.180191 -1.410406 -1.742886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410302 0.8700046 0.6586602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0475671694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.007246 0.002541 -0.010088 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.413385755514E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006618967 -0.010984522 0.001250132 2 6 -0.007772949 -0.011292395 -0.001944869 3 6 0.001050843 0.005066764 0.009434672 4 6 -0.005102421 -0.008081526 0.000090787 5 6 -0.003938244 -0.007201146 0.000455218 6 6 -0.000776960 0.005004177 -0.008982047 7 6 0.003706112 0.002742057 -0.000843136 8 6 -0.003052390 0.001578122 -0.001726171 9 6 0.004065342 -0.008679793 -0.004328640 10 8 -0.005210834 0.007148049 0.000355933 11 6 0.004453759 -0.007834563 0.004218728 12 8 -0.001437499 0.003232764 -0.000782366 13 8 -0.001804306 0.002879342 0.000730362 14 1 0.006783699 0.003487735 -0.000395688 15 1 0.006694617 0.003633133 0.000159925 16 1 -0.000116987 0.003612717 -0.000372500 17 1 -0.004321045 0.000869112 0.000306919 18 1 0.001577935 0.002212793 0.000151844 19 1 -0.004364497 0.000693787 -0.000615347 20 1 0.001746246 0.002315099 0.000098216 21 1 -0.000286260 0.003809595 0.000740982 22 1 0.005781007 0.002220202 -0.003940748 23 1 0.008943799 0.003568496 0.005937796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011292395 RMS 0.004616597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005942667 RMS 0.002324303 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06620 0.00064 0.00150 0.00367 0.00824 Eigenvalues --- 0.00890 0.01262 0.01352 0.01430 0.01657 Eigenvalues --- 0.02235 0.02245 0.02925 0.03076 0.03272 Eigenvalues --- 0.03532 0.03575 0.04009 0.04022 0.04131 Eigenvalues --- 0.04318 0.04474 0.05091 0.05284 0.07471 Eigenvalues --- 0.07929 0.08617 0.08929 0.09618 0.10050 Eigenvalues --- 0.10483 0.10674 0.11406 0.12164 0.14081 Eigenvalues --- 0.15055 0.16288 0.17837 0.18049 0.18504 Eigenvalues --- 0.30184 0.31696 0.33004 0.34067 0.34997 Eigenvalues --- 0.35563 0.35648 0.36616 0.37286 0.37591 Eigenvalues --- 0.37865 0.38171 0.39992 0.42550 0.42957 Eigenvalues --- 0.44381 0.47465 0.52852 0.56365 0.69195 Eigenvalues --- 0.70159 1.18230 1.18991 Eigenvectors required to have negative eigenvalues: R15 R7 D14 D8 D11 1 0.52352 0.50110 0.16074 -0.15990 0.15960 D5 D17 D44 D64 D67 1 -0.15790 -0.15570 0.15318 0.15288 0.14181 RFO step: Lambda0=3.347792777D-06 Lambda=-1.27393707D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04390283 RMS(Int)= 0.00235460 Iteration 2 RMS(Cart)= 0.00198162 RMS(Int)= 0.00113140 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00113139 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63024 -0.00301 0.00000 0.01074 0.01149 2.64174 R2 2.63723 0.00317 0.00000 0.00365 0.00427 2.64150 R3 2.07595 0.00117 0.00000 -0.00036 -0.00036 2.07558 R4 2.63144 0.00184 0.00000 0.00405 0.00415 2.63559 R5 2.07652 0.00114 0.00000 -0.00044 -0.00044 2.07608 R6 2.80946 0.00446 0.00000 0.00291 0.00318 2.81264 R7 4.14270 0.00592 0.00000 0.00917 0.00888 4.15158 R8 2.07934 0.00055 0.00000 0.00229 0.00229 2.08163 R9 2.87928 -0.00211 0.00000 -0.00572 -0.00598 2.87330 R10 2.13139 0.00220 0.00000 0.00055 0.00055 2.13194 R11 2.11472 0.00140 0.00000 0.00736 0.00736 2.12208 R12 2.81725 0.00384 0.00000 -0.00122 -0.00169 2.81556 R13 2.13014 0.00215 0.00000 0.00152 0.00152 2.13166 R14 2.11426 0.00148 0.00000 0.00768 0.00768 2.12194 R15 3.98006 0.00594 0.00000 0.08757 0.08754 4.06760 R16 2.07961 0.00096 0.00000 0.00345 0.00345 2.08306 R17 2.66784 -0.00499 0.00000 -0.00977 -0.00970 2.65813 R18 2.83053 -0.00051 0.00000 -0.01226 -0.01212 2.81841 R19 2.06634 0.00088 0.00000 -0.00017 -0.00017 2.06617 R20 2.82238 -0.00091 0.00000 -0.01145 -0.01126 2.81113 R21 2.06200 0.00036 0.00000 0.00063 0.00063 2.06263 R22 2.64857 0.00518 0.00000 0.01517 0.01472 2.66328 R23 2.30516 0.00228 0.00000 0.00153 0.00153 2.30669 R24 2.64448 0.00489 0.00000 0.01605 0.01559 2.66007 R25 2.30455 0.00215 0.00000 0.00192 0.00192 2.30647 A1 2.08287 -0.00168 0.00000 -0.01743 -0.01737 2.06550 A2 2.10950 -0.00043 0.00000 0.00106 -0.00270 2.10680 A3 2.09013 0.00226 0.00000 0.02092 0.01708 2.10721 A4 2.08699 -0.00148 0.00000 -0.01675 -0.01755 2.06944 A5 2.10591 -0.00038 0.00000 0.00219 -0.00165 2.10426 A6 2.08908 0.00208 0.00000 0.02096 0.01701 2.10609 A7 2.08086 0.00222 0.00000 0.01310 0.01300 2.09386 A8 1.61835 0.00092 0.00000 0.00335 0.00280 1.62115 A9 2.08595 -0.00110 0.00000 0.00916 0.00846 2.09441 A10 1.63743 0.00299 0.00000 0.05328 0.05308 1.69051 A11 2.04406 -0.00129 0.00000 -0.01538 -0.01480 2.02926 A12 1.81272 -0.00319 0.00000 -0.07147 -0.07121 1.74151 A13 2.00016 -0.00186 0.00000 -0.01298 -0.01276 1.98739 A14 1.81610 0.00389 0.00000 0.04345 0.04322 1.85931 A15 1.95727 -0.00103 0.00000 -0.02325 -0.02397 1.93330 A16 1.88704 0.00008 0.00000 0.01335 0.01320 1.90023 A17 1.94093 -0.00014 0.00000 -0.01448 -0.01561 1.92532 A18 1.85024 -0.00051 0.00000 0.00108 0.00159 1.85183 A19 1.99986 -0.00171 0.00000 -0.01003 -0.01047 1.98939 A20 1.89188 -0.00016 0.00000 0.00837 0.00818 1.90006 A21 1.93507 0.00004 0.00000 -0.01082 -0.01135 1.92372 A22 1.81528 0.00386 0.00000 0.04056 0.04072 1.85600 A23 1.95823 -0.00124 0.00000 -0.02398 -0.02443 1.93380 A24 1.85230 -0.00041 0.00000 0.00179 0.00212 1.85443 A25 2.06709 0.00202 0.00000 0.01623 0.01640 2.08349 A26 1.64411 0.00048 0.00000 -0.01029 -0.01056 1.63355 A27 2.07898 -0.00064 0.00000 0.01788 0.01666 2.09563 A28 1.68156 0.00295 0.00000 0.03730 0.03735 1.71892 A29 2.03967 -0.00148 0.00000 -0.01757 -0.01728 2.02238 A30 1.80072 -0.00298 0.00000 -0.06051 -0.06038 1.74033 A31 1.90069 -0.00057 0.00000 -0.01629 -0.01704 1.88366 A32 1.80740 -0.00306 0.00000 -0.04442 -0.04474 1.76267 A33 1.48548 0.00397 0.00000 0.05529 0.05577 1.54125 A34 1.85810 0.00163 0.00000 0.00701 0.00686 1.86496 A35 2.25436 -0.00269 0.00000 -0.04366 -0.04378 2.21058 A36 2.05117 0.00050 0.00000 0.03627 0.03715 2.08832 A37 1.88000 -0.00113 0.00000 -0.00523 -0.00456 1.87544 A38 1.81855 -0.00274 0.00000 -0.04466 -0.04514 1.77341 A39 1.38309 0.00479 0.00000 0.11618 0.11980 1.50288 A40 1.86178 0.00195 0.00000 0.00810 0.00772 1.86950 A41 2.30611 -0.00378 0.00000 -0.09042 -0.09287 2.21324 A42 2.05162 0.00109 0.00000 0.05076 0.04954 2.10116 A43 1.91078 -0.00060 0.00000 -0.00742 -0.00704 1.90375 A44 2.32841 0.00343 0.00000 0.02588 0.02566 2.35407 A45 2.04398 -0.00283 0.00000 -0.01839 -0.01862 2.02536 A46 1.88345 -0.00247 0.00000 -0.00076 -0.00112 1.88233 A47 1.91056 -0.00050 0.00000 -0.00668 -0.00637 1.90419 A48 2.32406 0.00339 0.00000 0.02700 0.02685 2.35091 A49 2.04856 -0.00289 0.00000 -0.02032 -0.02047 2.02809 D1 -0.01838 0.00016 0.00000 0.01091 0.01093 -0.00745 D2 -3.10730 -0.00445 0.00000 -0.13064 -0.12956 3.04633 D3 3.08318 0.00457 0.00000 0.14329 0.14230 -3.05771 D4 -0.00574 -0.00003 0.00000 0.00174 0.00181 -0.00393 D5 0.56206 0.00291 0.00000 0.02264 0.02279 0.58485 D6 -1.17533 -0.00108 0.00000 -0.01713 -0.01714 -1.19247 D7 -3.05341 0.00229 0.00000 0.05553 0.05628 -2.99713 D8 -2.53996 -0.00139 0.00000 -0.10779 -0.10814 -2.64810 D9 2.00585 -0.00539 0.00000 -0.14757 -0.14808 1.85777 D10 0.12777 -0.00202 0.00000 -0.07491 -0.07466 0.05311 D11 -0.52142 -0.00317 0.00000 -0.04090 -0.04104 -0.56246 D12 1.15257 0.00102 0.00000 0.02370 0.02366 1.17623 D13 3.03074 -0.00242 0.00000 -0.05591 -0.05624 2.97450 D14 2.56801 0.00131 0.00000 0.09872 0.09903 2.66705 D15 -2.04118 0.00550 0.00000 0.16332 0.16373 -1.87745 D16 -0.16301 0.00206 0.00000 0.08370 0.08384 -0.07918 D17 0.48929 0.00308 0.00000 0.03850 0.03886 0.52815 D18 -1.56765 0.00143 0.00000 0.00079 0.00099 -1.56666 D19 2.72354 0.00033 0.00000 -0.01410 -0.01344 2.71010 D20 -1.17356 0.00006 0.00000 0.00283 0.00267 -1.17089 D21 3.05268 -0.00158 0.00000 -0.03488 -0.03519 3.01749 D22 1.06069 -0.00269 0.00000 -0.04978 -0.04962 1.01107 D23 -3.05317 0.00236 0.00000 0.05865 0.05861 -2.99456 D24 1.17307 0.00072 0.00000 0.02095 0.02075 1.19382 D25 -0.81892 -0.00039 0.00000 0.00605 0.00632 -0.81260 D26 -0.98543 -0.00160 0.00000 -0.02914 -0.03002 -1.01544 D27 -2.95845 -0.00209 0.00000 -0.01581 -0.01707 -2.97552 D28 1.30105 -0.00437 0.00000 -0.09424 -0.09198 1.20907 D29 1.10096 0.00101 0.00000 -0.01068 -0.01061 1.09035 D30 -0.87207 0.00052 0.00000 0.00266 0.00234 -0.86972 D31 -2.89575 -0.00176 0.00000 -0.07578 -0.07257 -2.96832 D32 -3.10280 -0.00008 0.00000 -0.02512 -0.02646 -3.12926 D33 1.20736 -0.00057 0.00000 -0.01178 -0.01350 1.19385 D34 -0.81633 -0.00285 0.00000 -0.09021 -0.08842 -0.90474 D35 0.03039 -0.00013 0.00000 -0.00527 -0.00512 0.02527 D36 -1.98787 -0.00382 0.00000 -0.05553 -0.05540 -2.04327 D37 2.26877 -0.00326 0.00000 -0.05658 -0.05638 2.21239 D38 2.04662 0.00368 0.00000 0.05010 0.05023 2.09686 D39 0.02836 -0.00002 0.00000 -0.00017 -0.00005 0.02831 D40 -1.99819 0.00055 0.00000 -0.00122 -0.00103 -1.99922 D41 -2.21210 0.00304 0.00000 0.05129 0.05117 -2.16093 D42 2.05283 -0.00066 0.00000 0.00102 0.00089 2.05371 D43 0.02628 -0.00009 0.00000 -0.00003 -0.00009 0.02618 D44 -0.54359 -0.00275 0.00000 -0.02648 -0.02672 -0.57031 D45 1.17175 -0.00015 0.00000 -0.01423 -0.01386 1.15789 D46 3.06130 -0.00234 0.00000 -0.06794 -0.06755 2.99375 D47 1.51856 -0.00133 0.00000 0.00490 0.00465 1.52321 D48 -3.04929 0.00127 0.00000 0.01715 0.01751 -3.03177 D49 -1.15973 -0.00092 0.00000 -0.03656 -0.03618 -1.19591 D50 -2.77023 -0.00022 0.00000 0.01874 0.01816 -2.75207 D51 -1.05489 0.00238 0.00000 0.03099 0.03103 -1.02387 D52 0.83466 0.00019 0.00000 -0.02272 -0.02267 0.81199 D53 1.01826 0.00173 0.00000 0.01676 0.01665 1.03491 D54 2.99041 0.00189 0.00000 -0.00301 -0.00217 2.98823 D55 -1.24796 0.00322 0.00000 0.04565 0.04562 -1.20233 D56 -1.06297 -0.00084 0.00000 -0.00348 -0.00381 -1.06679 D57 0.90917 -0.00068 0.00000 -0.02324 -0.02263 0.88654 D58 2.95399 0.00065 0.00000 0.02542 0.02516 2.97916 D59 3.13389 0.00053 0.00000 0.01851 0.01880 -3.13049 D60 -1.17715 0.00069 0.00000 -0.00125 -0.00002 -1.17716 D61 0.86767 0.00202 0.00000 0.04741 0.04778 0.91545 D62 -0.01929 -0.00018 0.00000 0.00818 0.00829 -0.01101 D63 1.92450 -0.00292 0.00000 -0.04138 -0.04158 1.88292 D64 -1.61489 -0.00452 0.00000 -0.11774 -0.11389 -1.72879 D65 -1.95785 0.00280 0.00000 0.06312 0.06357 -1.89428 D66 -0.01406 0.00007 0.00000 0.01356 0.01370 -0.00035 D67 2.72974 -0.00154 0.00000 -0.06280 -0.05861 2.67112 D68 1.71498 0.00349 0.00000 0.04891 0.04825 1.76323 D69 -2.62441 0.00076 0.00000 -0.00065 -0.00162 -2.62603 D70 0.11938 -0.00085 0.00000 -0.07700 -0.07393 0.04545 D71 -1.99152 0.00132 0.00000 0.02965 0.03039 -1.96113 D72 1.15402 0.00152 0.00000 0.02875 0.02877 1.18279 D73 0.01131 0.00001 0.00000 -0.00513 -0.00485 0.00645 D74 -3.12634 0.00021 0.00000 -0.00603 -0.00648 -3.13281 D75 2.69405 -0.00178 0.00000 -0.02009 -0.01884 2.67522 D76 -0.44359 -0.00159 0.00000 -0.02099 -0.02046 -0.46405 D77 1.99877 -0.00183 0.00000 -0.04045 -0.04006 1.95871 D78 -1.13590 -0.00227 0.00000 -0.05122 -0.05203 -1.18793 D79 0.01273 -0.00016 0.00000 -0.01829 -0.01857 -0.00584 D80 -3.12194 -0.00060 0.00000 -0.02906 -0.03054 3.13070 D81 -2.79887 0.00252 0.00000 0.08104 0.08536 -2.71351 D82 0.34965 0.00208 0.00000 0.07027 0.07339 0.42304 D83 -0.00559 0.00018 0.00000 0.01506 0.01547 0.00987 D84 3.13035 0.00056 0.00000 0.02405 0.02510 -3.12774 D85 -0.00332 -0.00010 0.00000 -0.00634 -0.00678 -0.01010 D86 3.13503 -0.00025 0.00000 -0.00549 -0.00538 3.12965 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.230993 0.001800 NO RMS Displacement 0.043977 0.001200 NO Predicted change in Energy=-8.372758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607855 -2.413000 0.700183 2 6 0 0.602966 -2.425454 -0.697699 3 6 0 -0.215305 -1.517879 -1.369944 4 6 0 -1.508458 -1.094483 -0.766808 5 6 0 -1.507152 -1.093578 0.753674 6 6 0 -0.202482 -1.483487 1.358410 7 6 0 0.966720 0.201507 0.705009 8 6 0 0.964384 0.210729 -0.701581 9 6 0 0.102792 1.345014 -1.130489 10 8 0 -0.405410 1.995104 0.012042 11 6 0 0.103548 1.334897 1.146309 12 8 0 -0.235815 1.810315 -2.206972 13 8 0 -0.233610 1.786209 2.229057 14 1 0 1.295665 -3.057100 1.264477 15 1 0 1.290607 -3.077956 -1.252984 16 1 0 -0.123340 -1.396650 -2.460933 17 1 0 -2.286961 -1.825446 -1.130681 18 1 0 -1.819372 -0.088429 -1.156969 19 1 0 -2.263975 -1.845791 1.119518 20 1 0 -1.843814 -0.095016 1.141482 21 1 0 -0.120611 -1.354558 2.450088 22 1 0 1.774036 -0.148217 1.354155 23 1 0 1.750086 -0.165290 -1.359345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397946 0.000000 3 C 2.400888 1.394695 0.000000 4 C 2.892980 2.496873 1.488382 0.000000 5 C 2.493390 2.886690 2.521637 1.520483 0.000000 6 C 1.397821 2.400757 2.728601 2.524569 1.489933 7 C 2.639025 3.000139 2.942601 3.157902 2.792787 8 C 2.995999 2.660846 2.196921 2.796924 3.150790 9 C 4.210595 3.828043 2.890446 2.946105 3.476884 10 O 4.575109 4.589324 3.779824 3.371775 3.362114 11 C 3.807897 4.217822 3.817266 3.487186 2.940409 12 O 5.196125 4.574189 3.431896 3.483037 4.337548 13 O 4.547403 5.196525 4.885707 4.347278 3.477332 14 H 1.098351 2.174613 3.404763 3.980087 3.460076 15 H 2.173287 1.098612 2.171473 3.464867 3.973901 16 H 3.400039 2.166784 1.101549 2.209053 3.512903 17 H 3.475233 2.983147 2.107985 1.128174 2.166685 18 H 3.839801 3.397107 2.159100 1.122959 2.181367 19 H 2.957191 3.443492 3.240678 2.166447 1.128027 20 H 3.402716 3.847111 3.314188 2.180131 1.122881 21 H 2.170974 3.402785 3.824694 3.513144 2.206451 22 H 2.630000 3.281360 3.640628 4.021029 3.467057 23 H 3.255541 2.619543 2.385869 3.439857 3.992014 6 7 8 9 10 6 C 0.000000 7 C 2.152480 0.000000 8 C 2.911273 1.406623 0.000000 9 C 3.779977 2.328740 1.487584 0.000000 10 O 3.735570 2.362188 2.359998 1.409349 0.000000 11 C 2.842873 1.491436 2.327980 2.276820 1.407648 12 O 4.854090 3.537511 2.503069 1.220645 2.233144 13 O 3.383771 2.504954 3.536378 3.405050 2.233451 14 H 2.174747 3.322609 3.828033 5.151448 5.476040 15 H 3.404559 3.833212 3.350509 4.581328 5.496608 16 H 3.821149 3.710192 2.619567 3.055804 4.207037 17 H 3.264592 4.250263 3.860231 3.970231 4.409382 18 H 3.299644 3.363530 2.836578 2.397952 2.776146 19 H 2.106677 3.847159 4.238865 4.565671 4.408314 20 H 2.160759 2.859638 3.372883 3.320363 2.777272 21 H 1.102310 2.578552 3.682439 4.489781 4.152760 22 H 2.385286 1.093370 2.238399 3.346080 3.338424 23 H 3.596715 2.238250 1.091499 2.246546 3.345769 11 12 13 14 15 11 C 0.000000 12 O 3.403774 0.000000 13 O 1.220534 4.436094 0.000000 14 H 4.552443 6.171557 5.169791 0.000000 15 H 5.161296 5.209151 6.173163 2.517552 0.000000 16 H 4.530454 3.218971 5.669105 4.318489 2.507026 17 H 4.570227 4.310958 5.343045 4.482071 3.792458 18 H 3.320929 2.686148 4.182592 4.937597 4.314911 19 H 3.965180 5.342853 4.306377 3.762888 4.447702 20 H 2.415966 4.174697 2.704548 4.318032 4.945300 21 H 2.997208 5.631865 3.150563 2.512003 4.321386 22 H 2.243514 4.533980 2.922003 2.949319 3.951487 23 H 3.352603 2.926651 4.540928 3.931095 2.950603 16 17 18 19 20 16 H 0.000000 17 H 2.575790 0.000000 18 H 2.507646 1.799043 0.000000 19 H 4.195673 2.250408 2.910049 0.000000 20 H 4.199009 2.890241 2.298591 1.800620 0.000000 21 H 4.911202 4.211498 4.183268 2.570163 2.503662 22 H 4.439991 5.047693 4.384279 4.386610 3.624486 23 H 2.497893 4.371059 3.576017 5.008147 4.378949 21 22 23 21 H 0.000000 22 H 2.499203 0.000000 23 H 4.407454 2.713660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315828 0.720761 -0.660276 2 6 0 2.340116 -0.676973 -0.661789 3 6 0 1.421194 -1.360893 0.133831 4 6 0 0.965377 -0.767757 1.420572 5 6 0 0.951513 0.752651 1.426496 6 6 0 1.363778 1.367103 0.133289 7 6 0 -0.290441 0.705300 -1.074497 8 6 0 -0.287695 -0.701313 -1.079064 9 6 0 -1.436263 -1.144035 -0.243783 10 8 0 -2.106703 -0.009558 0.255955 11 6 0 -1.445580 1.132743 -0.233469 12 8 0 -1.899417 -2.226068 0.079740 13 8 0 -1.913162 2.209963 0.099198 14 1 0 2.969503 1.293867 -1.331569 15 1 0 3.011750 -1.223322 -1.338073 16 1 0 1.311263 -2.452398 0.034114 17 1 0 1.682774 -1.129296 2.212662 18 1 0 -0.043665 -1.167928 1.708209 19 1 0 1.684380 1.121080 2.200842 20 1 0 -0.057230 1.130349 1.743744 21 1 0 1.227292 2.458047 0.053908 22 1 0 0.070740 1.361361 -1.871108 23 1 0 0.110480 -1.351985 -1.859739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285903 0.8706733 0.6659700 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9051577268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.004637 -0.002685 0.007203 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494373625888E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005745998 0.000321097 0.000399291 2 6 -0.005266719 -0.000804479 0.000063887 3 6 0.002215007 -0.000646908 0.004250988 4 6 -0.001626544 -0.002909288 -0.001301387 5 6 -0.001579953 -0.002376639 0.001269546 6 6 0.001547240 -0.002988620 -0.003844049 7 6 0.001747107 0.001627350 0.002281235 8 6 0.001582305 -0.000771588 -0.002028339 9 6 -0.000247511 -0.000645706 -0.001299756 10 8 -0.000437956 0.000414222 -0.000017362 11 6 -0.000238103 -0.000894694 0.001149921 12 8 0.000160107 -0.000083868 0.000191178 13 8 0.000231041 -0.000005718 -0.000193436 14 1 0.002368926 0.001664561 -0.000093579 15 1 0.002304664 0.001616656 0.000022942 16 1 0.000081349 0.001425394 0.000113059 17 1 -0.000407612 0.000708856 0.000266968 18 1 0.000358874 0.000362691 -0.000104795 19 1 -0.000582111 0.000806276 -0.000233157 20 1 0.000530279 0.000402016 0.000082445 21 1 0.000548283 0.001353362 -0.000404017 22 1 0.000863602 0.000319925 -0.000893252 23 1 0.001593723 0.001105104 0.000321670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745998 RMS 0.001639165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004140287 RMS 0.000785335 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06589 0.00063 0.00179 0.00393 0.00851 Eigenvalues --- 0.00889 0.01259 0.01376 0.01422 0.01729 Eigenvalues --- 0.02215 0.02319 0.02915 0.02920 0.03243 Eigenvalues --- 0.03533 0.03618 0.03999 0.04003 0.04113 Eigenvalues --- 0.04321 0.04469 0.05076 0.05288 0.07462 Eigenvalues --- 0.07859 0.08596 0.08893 0.09547 0.09822 Eigenvalues --- 0.09888 0.10502 0.11269 0.12011 0.14034 Eigenvalues --- 0.15050 0.16178 0.17803 0.17885 0.18489 Eigenvalues --- 0.30151 0.31713 0.33003 0.34069 0.34978 Eigenvalues --- 0.35561 0.35650 0.36617 0.37277 0.37581 Eigenvalues --- 0.37864 0.38165 0.39989 0.42535 0.42932 Eigenvalues --- 0.44359 0.47401 0.52829 0.56345 0.69167 Eigenvalues --- 0.70137 1.18229 1.18987 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D11 1 0.52699 0.50213 -0.16764 0.16760 0.15703 D5 D17 D44 D64 D68 1 -0.15679 -0.15399 0.15226 0.13975 -0.13431 RFO step: Lambda0=2.777099520D-05 Lambda=-2.14507689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03541685 RMS(Int)= 0.00081953 Iteration 2 RMS(Cart)= 0.00096956 RMS(Int)= 0.00040465 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00040465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64174 -0.00180 0.00000 -0.00362 -0.00333 2.63841 R2 2.64150 -0.00414 0.00000 -0.01908 -0.01889 2.62261 R3 2.07558 0.00046 0.00000 0.00198 0.00198 2.07757 R4 2.63559 -0.00322 0.00000 0.00231 0.00239 2.63799 R5 2.07608 0.00047 0.00000 0.00048 0.00048 2.07656 R6 2.81264 0.00057 0.00000 0.00596 0.00624 2.81888 R7 4.15158 0.00100 0.00000 -0.12108 -0.12087 4.03071 R8 2.08163 0.00005 0.00000 0.00318 0.00318 2.08480 R9 2.87330 0.00018 0.00000 0.00254 0.00267 2.87597 R10 2.13194 -0.00026 0.00000 -0.00422 -0.00422 2.12772 R11 2.12208 0.00026 0.00000 0.00198 0.00198 2.12406 R12 2.81556 0.00071 0.00000 -0.00385 -0.00402 2.81154 R13 2.13166 -0.00022 0.00000 -0.00250 -0.00250 2.12916 R14 2.12194 0.00023 0.00000 0.00251 0.00251 2.12445 R15 4.06760 0.00179 0.00000 0.11129 0.11084 4.17844 R16 2.08306 -0.00020 0.00000 -0.00103 -0.00103 2.08203 R17 2.65813 0.00013 0.00000 0.02088 0.02081 2.67894 R18 2.81841 -0.00039 0.00000 -0.01228 -0.01222 2.80619 R19 2.06617 0.00000 0.00000 -0.00575 -0.00575 2.06042 R20 2.81113 -0.00021 0.00000 0.00632 0.00647 2.81759 R21 2.06263 0.00057 0.00000 0.00739 0.00739 2.07002 R22 2.66328 0.00096 0.00000 -0.00059 -0.00085 2.66243 R23 2.30669 -0.00024 0.00000 -0.00036 -0.00036 2.30632 R24 2.66007 0.00100 0.00000 0.00440 0.00409 2.66416 R25 2.30647 -0.00024 0.00000 0.00050 0.00050 2.30697 A1 2.06550 0.00047 0.00000 -0.00471 -0.00443 2.06107 A2 2.10680 -0.00047 0.00000 -0.00469 -0.00597 2.10084 A3 2.10721 -0.00011 0.00000 0.00364 0.00240 2.10961 A4 2.06944 0.00021 0.00000 -0.00907 -0.00907 2.06036 A5 2.10426 -0.00031 0.00000 0.00072 -0.00061 2.10365 A6 2.10609 -0.00001 0.00000 0.00221 0.00077 2.10686 A7 2.09386 0.00006 0.00000 -0.00891 -0.01057 2.08329 A8 1.62115 -0.00071 0.00000 0.01667 0.01676 1.63792 A9 2.09441 0.00041 0.00000 0.00331 0.00312 2.09753 A10 1.69051 0.00223 0.00000 0.07094 0.07153 1.76204 A11 2.02926 -0.00050 0.00000 -0.01096 -0.01032 2.01894 A12 1.74151 -0.00141 0.00000 -0.04419 -0.04430 1.69721 A13 1.98739 -0.00081 0.00000 -0.00727 -0.00711 1.98029 A14 1.85931 0.00104 0.00000 0.01712 0.01699 1.87630 A15 1.93330 -0.00029 0.00000 -0.01101 -0.01113 1.92216 A16 1.90023 0.00015 0.00000 0.00587 0.00579 1.90603 A17 1.92532 0.00018 0.00000 -0.00590 -0.00614 1.91918 A18 1.85183 -0.00020 0.00000 0.00319 0.00331 1.85514 A19 1.98939 -0.00091 0.00000 -0.01041 -0.01072 1.97868 A20 1.90006 0.00023 0.00000 0.00652 0.00651 1.90658 A21 1.92372 0.00017 0.00000 -0.00255 -0.00254 1.92118 A22 1.85600 0.00098 0.00000 0.01681 0.01700 1.87300 A23 1.93380 -0.00018 0.00000 -0.00913 -0.00924 1.92456 A24 1.85443 -0.00021 0.00000 0.00061 0.00062 1.85505 A25 2.08349 0.00027 0.00000 0.01783 0.01736 2.10085 A26 1.63355 -0.00079 0.00000 -0.02100 -0.02047 1.61308 A27 2.09563 0.00019 0.00000 0.00754 0.00638 2.10201 A28 1.71892 0.00195 0.00000 -0.00568 -0.00589 1.71303 A29 2.02238 -0.00037 0.00000 0.00027 -0.00022 2.02216 A30 1.74033 -0.00129 0.00000 -0.03280 -0.03280 1.70753 A31 1.88366 -0.00054 0.00000 -0.00674 -0.00736 1.87630 A32 1.76267 -0.00055 0.00000 -0.02513 -0.02491 1.73776 A33 1.54125 0.00099 0.00000 -0.00739 -0.00711 1.53414 A34 1.86496 0.00040 0.00000 0.00576 0.00570 1.87066 A35 2.21058 -0.00066 0.00000 -0.01051 -0.01081 2.19977 A36 2.08832 0.00026 0.00000 0.02520 0.02484 2.11317 A37 1.87544 -0.00066 0.00000 -0.00795 -0.00864 1.86680 A38 1.77341 -0.00064 0.00000 -0.04053 -0.04084 1.73258 A39 1.50288 0.00130 0.00000 0.08074 0.08121 1.58409 A40 1.86950 0.00032 0.00000 -0.01017 -0.01040 1.85909 A41 2.21324 -0.00040 0.00000 -0.00836 -0.00939 2.20385 A42 2.10116 0.00000 0.00000 -0.00077 -0.00059 2.10057 A43 1.90375 -0.00046 0.00000 0.00228 0.00256 1.90631 A44 2.35407 0.00017 0.00000 -0.00208 -0.00222 2.35185 A45 2.02536 0.00030 0.00000 -0.00020 -0.00034 2.02503 A46 1.88233 0.00019 0.00000 0.00269 0.00248 1.88481 A47 1.90419 -0.00044 0.00000 -0.00061 -0.00044 1.90375 A48 2.35091 0.00017 0.00000 0.00558 0.00550 2.35641 A49 2.02809 0.00027 0.00000 -0.00497 -0.00506 2.02303 D1 -0.00745 0.00010 0.00000 0.02114 0.02149 0.01404 D2 3.04633 -0.00135 0.00000 -0.05798 -0.05745 2.98887 D3 -3.05771 0.00153 0.00000 0.09233 0.09229 -2.96542 D4 -0.00393 0.00008 0.00000 0.01321 0.01335 0.00942 D5 0.58485 0.00088 0.00000 -0.00022 -0.00042 0.58443 D6 -1.19247 -0.00098 0.00000 0.01549 0.01571 -1.17676 D7 -2.99713 0.00098 0.00000 0.06526 0.06543 -2.93169 D8 -2.64810 -0.00057 0.00000 -0.07188 -0.07205 -2.72015 D9 1.85777 -0.00242 0.00000 -0.05617 -0.05592 1.80185 D10 0.05311 -0.00046 0.00000 -0.00640 -0.00620 0.04691 D11 -0.56246 -0.00103 0.00000 -0.05148 -0.05136 -0.61381 D12 1.17623 0.00115 0.00000 0.03965 0.04007 1.21629 D13 2.97450 -0.00084 0.00000 -0.00134 -0.00106 2.97344 D14 2.66705 0.00043 0.00000 0.02780 0.02781 2.69486 D15 -1.87745 0.00262 0.00000 0.11894 0.11923 -1.75822 D16 -0.07918 0.00062 0.00000 0.07794 0.07810 -0.00108 D17 0.52815 0.00062 0.00000 0.06533 0.06525 0.59340 D18 -1.56666 0.00020 0.00000 0.05068 0.05066 -1.51600 D19 2.71010 0.00000 0.00000 0.04293 0.04301 2.75312 D20 -1.17089 0.00010 0.00000 0.00521 0.00506 -1.16583 D21 3.01749 -0.00031 0.00000 -0.00944 -0.00953 3.00796 D22 1.01107 -0.00051 0.00000 -0.01719 -0.01718 0.99389 D23 -2.99456 0.00063 0.00000 0.02012 0.02012 -2.97444 D24 1.19382 0.00021 0.00000 0.00547 0.00553 1.19935 D25 -0.81260 0.00002 0.00000 -0.00228 -0.00211 -0.81471 D26 -1.01544 -0.00014 0.00000 -0.03782 -0.03848 -1.05392 D27 -2.97552 0.00000 0.00000 -0.00659 -0.00779 -2.98330 D28 1.20907 -0.00022 0.00000 -0.02014 -0.02011 1.18896 D29 1.09035 0.00009 0.00000 -0.03482 -0.03410 1.05625 D30 -0.86972 0.00024 0.00000 -0.00359 -0.00341 -0.87313 D31 -2.96832 0.00001 0.00000 -0.01714 -0.01573 -2.98405 D32 -3.12926 -0.00018 0.00000 -0.03788 -0.03815 3.11577 D33 1.19385 -0.00003 0.00000 -0.00666 -0.00746 1.18639 D34 -0.90474 -0.00026 0.00000 -0.02020 -0.01979 -0.92453 D35 0.02527 -0.00014 0.00000 -0.05007 -0.04992 -0.02465 D36 -2.04327 -0.00096 0.00000 -0.06925 -0.06910 -2.11236 D37 2.21239 -0.00094 0.00000 -0.07231 -0.07218 2.14020 D38 2.09686 0.00077 0.00000 -0.02899 -0.02893 2.06793 D39 0.02831 -0.00006 0.00000 -0.04817 -0.04811 -0.01979 D40 -1.99922 -0.00003 0.00000 -0.05123 -0.05119 -2.05041 D41 -2.16093 0.00072 0.00000 -0.02506 -0.02506 -2.18599 D42 2.05371 -0.00010 0.00000 -0.04423 -0.04424 2.00947 D43 0.02618 -0.00007 0.00000 -0.04730 -0.04733 -0.02114 D44 -0.57031 -0.00049 0.00000 0.01734 0.01746 -0.55285 D45 1.15789 -0.00020 0.00000 -0.00637 -0.00613 1.15176 D46 2.99375 -0.00073 0.00000 -0.04702 -0.04688 2.94687 D47 1.52321 -0.00008 0.00000 0.03074 0.03074 1.55395 D48 -3.03177 0.00021 0.00000 0.00703 0.00714 -3.02463 D49 -1.19591 -0.00031 0.00000 -0.03362 -0.03360 -1.22951 D50 -2.75207 0.00012 0.00000 0.03623 0.03621 -2.71586 D51 -1.02387 0.00042 0.00000 0.01252 0.01262 -1.01125 D52 0.81199 -0.00011 0.00000 -0.02813 -0.02813 0.78386 D53 1.03491 0.00004 0.00000 -0.01811 -0.01814 1.01677 D54 2.98823 0.00006 0.00000 -0.02476 -0.02461 2.96362 D55 -1.20233 0.00049 0.00000 -0.00250 -0.00237 -1.20471 D56 -1.06679 -0.00038 0.00000 -0.03105 -0.03088 -1.09767 D57 0.88654 -0.00036 0.00000 -0.03770 -0.03736 0.84918 D58 2.97916 0.00007 0.00000 -0.01543 -0.01512 2.96404 D59 -3.13049 -0.00018 0.00000 -0.02119 -0.02105 3.13165 D60 -1.17716 -0.00017 0.00000 -0.02785 -0.02752 -1.20469 D61 0.91545 0.00026 0.00000 -0.00558 -0.00528 0.91017 D62 -0.01101 0.00015 0.00000 0.03405 0.03425 0.02325 D63 1.88292 -0.00071 0.00000 -0.01971 -0.01955 1.86338 D64 -1.72879 -0.00086 0.00000 -0.06260 -0.06219 -1.79097 D65 -1.89428 0.00083 0.00000 0.06285 0.06304 -1.83125 D66 -0.00035 -0.00003 0.00000 0.00909 0.00924 0.00888 D67 2.67112 -0.00018 0.00000 -0.03380 -0.03340 2.63772 D68 1.76323 0.00071 0.00000 0.01351 0.01376 1.77699 D69 -2.62603 -0.00015 0.00000 -0.04025 -0.04004 -2.66607 D70 0.04545 -0.00030 0.00000 -0.08314 -0.08268 -0.03723 D71 -1.96113 0.00065 0.00000 0.01069 0.01104 -1.95009 D72 1.18279 0.00065 0.00000 0.00843 0.00855 1.19134 D73 0.00645 -0.00003 0.00000 -0.00506 -0.00526 0.00119 D74 -3.13281 -0.00003 0.00000 -0.00733 -0.00776 -3.14057 D75 2.67522 -0.00025 0.00000 0.02810 0.02887 2.70409 D76 -0.46405 -0.00025 0.00000 0.02583 0.02638 -0.43767 D77 1.95871 -0.00080 0.00000 -0.03966 -0.03943 1.91928 D78 -1.18793 -0.00076 0.00000 -0.03854 -0.03846 -1.22639 D79 -0.00584 0.00009 0.00000 -0.01034 -0.01039 -0.01623 D80 3.13070 0.00013 0.00000 -0.00922 -0.00942 3.12128 D81 -2.71351 0.00036 0.00000 0.03146 0.03182 -2.68169 D82 0.42304 0.00039 0.00000 0.03258 0.03279 0.45583 D83 0.00987 -0.00011 0.00000 0.00715 0.00715 0.01703 D84 -3.12774 -0.00014 0.00000 0.00627 0.00640 -3.12134 D85 -0.01010 0.00009 0.00000 -0.00145 -0.00132 -0.01141 D86 3.12965 0.00009 0.00000 0.00036 0.00066 3.13031 Item Value Threshold Converged? Maximum Force 0.004140 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.176337 0.001800 NO RMS Displacement 0.035148 0.001200 NO Predicted change in Energy=-1.249331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583373 -2.430346 0.701907 2 6 0 0.589419 -2.407454 -0.694077 3 6 0 -0.209013 -1.460950 -1.338552 4 6 0 -1.525249 -1.087723 -0.744116 5 6 0 -1.529456 -1.104567 0.777683 6 6 0 -0.228739 -1.522391 1.366850 7 6 0 0.986511 0.198733 0.696017 8 6 0 0.996405 0.187012 -0.721534 9 6 0 0.115394 1.306781 -1.160889 10 8 0 -0.418444 1.949534 -0.026484 11 6 0 0.096266 1.309339 1.119292 12 8 0 -0.220323 1.762489 -2.242153 13 8 0 -0.266999 1.763532 2.192649 14 1 0 1.314624 -3.040663 1.250968 15 1 0 1.318245 -3.005086 -1.259021 16 1 0 -0.113825 -1.303336 -2.426308 17 1 0 -2.289191 -1.822038 -1.124801 18 1 0 -1.845783 -0.077183 -1.117554 19 1 0 -2.310294 -1.832158 1.138750 20 1 0 -1.830607 -0.096525 1.173929 21 1 0 -0.121203 -1.368130 2.452448 22 1 0 1.783953 -0.162293 1.346063 23 1 0 1.817290 -0.155135 -1.361066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396185 0.000000 3 C 2.393967 1.395962 0.000000 4 C 2.887889 2.493193 1.491687 0.000000 5 C 2.495492 2.890195 2.519728 1.521898 0.000000 6 C 1.387825 2.387497 2.706171 2.515164 1.487804 7 C 2.659814 2.980311 2.885012 3.168262 2.834669 8 C 3.007880 2.626337 2.132961 2.825633 3.208708 9 C 4.201801 3.773348 2.792335 2.932415 3.504025 10 O 4.551652 4.521594 3.660162 3.311336 3.347920 11 C 3.794301 4.164859 3.716004 3.442020 2.930292 12 O 5.185873 4.521133 3.347713 3.474285 4.365003 13 O 4.531452 5.144294 4.782261 4.282223 3.438302 14 H 1.099401 2.170271 3.394492 3.982362 3.472932 15 H 2.171544 1.098869 2.173292 3.467977 3.983659 16 H 3.397347 2.171233 1.103230 2.206440 3.508430 17 H 3.458110 2.968944 2.122079 1.125943 2.170578 18 H 3.840393 3.397014 2.154686 1.124007 2.178877 19 H 2.986966 3.478298 3.269588 2.171558 1.126705 20 H 3.390697 3.832280 3.286911 2.180508 1.124212 21 H 2.165438 3.389071 3.793152 3.502569 2.203969 22 H 2.645826 3.260342 3.586862 4.021950 3.491363 23 H 3.309833 2.650563 2.410718 3.524616 4.083673 6 7 8 9 10 6 C 0.000000 7 C 2.211134 0.000000 8 C 2.963846 1.417634 0.000000 9 C 3.809475 2.331247 1.491005 0.000000 10 O 3.745881 2.358221 2.364609 1.408897 0.000000 11 C 2.861049 1.484972 2.336345 2.280262 1.409815 12 O 4.880103 3.540427 2.504963 1.220455 2.232360 13 O 3.388318 2.501957 3.545993 3.406033 2.232058 14 H 2.168075 3.302926 3.796039 5.114242 5.434839 15 H 3.389210 3.767848 3.252993 4.477575 5.392912 16 H 3.801215 3.635363 2.521905 2.909732 4.053778 17 H 3.247087 4.257830 3.872215 3.946244 4.350949 18 H 3.297836 3.374471 2.881782 2.400719 2.708379 19 H 2.116803 3.897364 4.297902 4.585328 4.386121 20 H 2.153206 2.872583 3.415432 3.347770 2.760716 21 H 1.101764 2.601373 3.706976 4.501925 4.152150 22 H 2.429244 1.090327 2.239911 3.350682 3.345780 23 H 3.673847 2.246555 1.095408 2.252492 3.348021 11 12 13 14 15 11 C 0.000000 12 O 3.406595 0.000000 13 O 1.220798 4.435048 0.000000 14 H 4.519320 6.134185 5.144763 0.000000 15 H 5.075812 5.105243 6.096453 2.510244 0.000000 16 H 4.409250 3.073197 5.546522 4.310584 2.511839 17 H 4.531212 4.286901 5.286876 4.485176 3.798844 18 H 3.270700 2.700229 4.103442 4.937640 4.313201 19 H 3.957386 5.359101 4.267873 3.822709 4.504593 20 H 2.385850 4.209342 2.634858 4.308871 4.928919 21 H 2.998906 5.643570 3.145800 2.510482 4.304258 22 H 2.250647 4.538414 2.938012 2.917932 3.883918 23 H 3.355411 2.933507 4.544715 3.924496 2.895113 16 17 18 19 20 16 H 0.000000 17 H 2.587506 0.000000 18 H 2.493185 1.800329 0.000000 19 H 4.220636 2.263673 2.895965 0.000000 20 H 4.167186 2.910645 2.291614 1.801044 0.000000 21 H 4.879192 4.207483 4.169608 2.594849 2.484684 22 H 4.374280 5.044841 4.387669 4.426543 3.619254 23 H 2.486426 4.438195 3.671986 5.108663 4.442611 21 22 23 21 H 0.000000 22 H 2.511523 0.000000 23 H 4.446572 2.707344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348674 0.607839 -0.663099 2 6 0 2.275020 -0.786194 -0.639031 3 6 0 1.291000 -1.377953 0.154844 4 6 0 0.915339 -0.740892 1.450282 5 6 0 0.987571 0.779019 1.421506 6 6 0 1.450654 1.323232 0.116536 7 6 0 -0.270941 0.687593 -1.116828 8 6 0 -0.310725 -0.729321 -1.095465 9 6 0 -1.461919 -1.108039 -0.226890 10 8 0 -2.072681 0.060554 0.269448 11 6 0 -1.381701 1.170603 -0.257727 12 8 0 -1.962893 -2.164325 0.123529 13 8 0 -1.803122 2.267557 0.073097 14 1 0 2.992063 1.117903 -1.394240 15 1 0 2.865076 -1.388616 -1.343611 16 1 0 1.095628 -2.461195 0.080455 17 1 0 1.620989 -1.130448 2.236446 18 1 0 -0.113916 -1.070341 1.759292 19 1 0 1.713230 1.131168 2.208191 20 1 0 -0.010769 1.218029 1.694342 21 1 0 1.338095 2.410980 -0.017700 22 1 0 0.128276 1.306039 -1.921169 23 1 0 0.023048 -1.399136 -1.895378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221104 0.8821022 0.6760750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7382987118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.011704 -0.000345 0.019706 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500715981910E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002414433 -0.002651617 -0.001832027 2 6 0.000145764 -0.000165877 -0.001341204 3 6 -0.001549905 -0.001759662 -0.001858558 4 6 0.000299962 0.000561422 -0.000215594 5 6 -0.000713384 -0.000718400 -0.000448156 6 6 -0.001557131 0.004842902 0.002965961 7 6 0.000188487 -0.001620692 -0.007417862 8 6 -0.001207272 0.000747853 0.008336445 9 6 0.000678219 0.000259391 0.000218929 10 8 0.000086939 -0.000131745 -0.000843133 11 6 0.001087636 -0.000196398 -0.000122767 12 8 0.000113070 -0.000191983 -0.000318280 13 8 0.000184514 0.000042873 0.000289557 14 1 0.000252408 -0.000123268 0.000082635 15 1 0.000442821 -0.000098788 -0.000110818 16 1 -0.000218569 0.000034103 0.000173994 17 1 0.000311269 -0.000109465 -0.000041901 18 1 -0.000304655 -0.000079900 0.000006746 19 1 0.000065825 0.000228027 -0.000183669 20 1 -0.000415990 -0.000304846 0.000068083 21 1 -0.000012160 0.000268420 0.000411618 22 1 0.000686758 0.000303145 0.000448345 23 1 -0.000979039 0.000864505 0.001731656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008336445 RMS 0.001711227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005903154 RMS 0.000769779 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06572 0.00044 0.00355 0.00498 0.00886 Eigenvalues --- 0.00909 0.01265 0.01371 0.01478 0.01583 Eigenvalues --- 0.02201 0.02374 0.02907 0.02982 0.03252 Eigenvalues --- 0.03573 0.03639 0.03995 0.04061 0.04103 Eigenvalues --- 0.04320 0.04473 0.05085 0.05283 0.07459 Eigenvalues --- 0.07879 0.08588 0.08871 0.09243 0.09600 Eigenvalues --- 0.09752 0.10457 0.11215 0.11920 0.14008 Eigenvalues --- 0.15051 0.16119 0.17788 0.17947 0.18563 Eigenvalues --- 0.30153 0.31772 0.33021 0.34115 0.34984 Eigenvalues --- 0.35563 0.35649 0.36617 0.37292 0.37575 Eigenvalues --- 0.37859 0.38171 0.39986 0.42542 0.42977 Eigenvalues --- 0.44337 0.47367 0.52823 0.56368 0.69163 Eigenvalues --- 0.70150 1.18229 1.18986 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 0.53045 0.49839 -0.17215 0.16743 -0.15778 D11 D44 D17 D64 D68 1 0.15424 0.15379 -0.15059 0.13598 -0.13448 RFO step: Lambda0=2.622146153D-06 Lambda=-9.58607885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03629685 RMS(Int)= 0.00051305 Iteration 2 RMS(Cart)= 0.00069371 RMS(Int)= 0.00013550 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 0.00000 0.00000 0.00605 0.00621 2.64461 R2 2.62261 0.00409 0.00000 0.01596 0.01599 2.63860 R3 2.07757 0.00028 0.00000 -0.00029 -0.00029 2.07728 R4 2.63799 -0.00004 0.00000 -0.00709 -0.00697 2.63102 R5 2.07656 0.00040 0.00000 0.00085 0.00085 2.07741 R6 2.81888 0.00006 0.00000 -0.00224 -0.00220 2.81668 R7 4.03071 0.00194 0.00000 0.06803 0.06818 4.09889 R8 2.08480 -0.00019 0.00000 -0.00198 -0.00198 2.08282 R9 2.87597 0.00057 0.00000 0.00111 0.00119 2.87716 R10 2.12772 -0.00013 0.00000 0.00142 0.00142 2.12915 R11 2.12406 0.00001 0.00000 -0.00092 -0.00092 2.12314 R12 2.81154 0.00104 0.00000 0.00132 0.00136 2.81290 R13 2.12916 -0.00025 0.00000 -0.00097 -0.00097 2.12820 R14 2.12445 -0.00014 0.00000 -0.00043 -0.00043 2.12402 R15 4.17844 -0.00046 0.00000 -0.04723 -0.04753 4.13091 R16 2.08203 0.00044 0.00000 0.00085 0.00085 2.08288 R17 2.67894 -0.00590 0.00000 -0.02881 -0.02897 2.64997 R18 2.80619 -0.00042 0.00000 0.00724 0.00716 2.81335 R19 2.06042 0.00067 0.00000 0.00495 0.00495 2.06537 R20 2.81759 -0.00045 0.00000 -0.00475 -0.00462 2.81297 R21 2.07002 -0.00201 0.00000 -0.00650 -0.00650 2.06352 R22 2.66243 -0.00130 0.00000 0.00149 0.00148 2.66391 R23 2.30632 0.00018 0.00000 0.00001 0.00001 2.30634 R24 2.66416 -0.00017 0.00000 0.00198 0.00184 2.66601 R25 2.30697 0.00022 0.00000 -0.00059 -0.00059 2.30638 A1 2.06107 -0.00036 0.00000 0.00360 0.00354 2.06461 A2 2.10084 0.00013 0.00000 -0.00231 -0.00238 2.09845 A3 2.10961 0.00019 0.00000 -0.00425 -0.00429 2.10532 A4 2.06036 -0.00015 0.00000 -0.00236 -0.00230 2.05806 A5 2.10365 -0.00011 0.00000 -0.00330 -0.00336 2.10029 A6 2.10686 0.00021 0.00000 0.00352 0.00342 2.11028 A7 2.08329 0.00092 0.00000 -0.00099 -0.00130 2.08199 A8 1.63792 -0.00070 0.00000 -0.01616 -0.01615 1.62176 A9 2.09753 -0.00068 0.00000 0.00978 0.00980 2.10733 A10 1.76204 -0.00048 0.00000 -0.01250 -0.01252 1.74952 A11 2.01894 -0.00013 0.00000 0.00073 0.00075 2.01969 A12 1.69721 0.00094 0.00000 0.00712 0.00710 1.70431 A13 1.98029 0.00014 0.00000 0.00156 0.00151 1.98180 A14 1.87630 -0.00054 0.00000 -0.01240 -0.01231 1.86399 A15 1.92216 0.00043 0.00000 0.01150 0.01143 1.93359 A16 1.90603 0.00051 0.00000 0.00085 0.00078 1.90681 A17 1.91918 -0.00055 0.00000 -0.00035 -0.00035 1.91883 A18 1.85514 0.00001 0.00000 -0.00173 -0.00169 1.85344 A19 1.97868 -0.00025 0.00000 0.00271 0.00268 1.98136 A20 1.90658 0.00017 0.00000 -0.00574 -0.00567 1.90091 A21 1.92118 -0.00011 0.00000 0.00262 0.00256 1.92374 A22 1.87300 0.00030 0.00000 0.00448 0.00443 1.87743 A23 1.92456 0.00009 0.00000 -0.00143 -0.00136 1.92320 A24 1.85505 -0.00019 0.00000 -0.00307 -0.00308 1.85197 A25 2.10085 -0.00048 0.00000 -0.00831 -0.00847 2.09239 A26 1.61308 -0.00063 0.00000 0.00151 0.00153 1.61461 A27 2.10201 0.00009 0.00000 -0.00040 -0.00037 2.10165 A28 1.71303 0.00059 0.00000 0.02225 0.02221 1.73524 A29 2.02216 0.00036 0.00000 0.00416 0.00421 2.02637 A30 1.70753 0.00011 0.00000 -0.01139 -0.01131 1.69622 A31 1.87630 0.00040 0.00000 -0.01411 -0.01468 1.86162 A32 1.73776 -0.00034 0.00000 0.00672 0.00681 1.74457 A33 1.53414 0.00015 0.00000 0.02207 0.02240 1.55654 A34 1.87066 0.00021 0.00000 -0.00465 -0.00447 1.86619 A35 2.19977 0.00015 0.00000 0.00542 0.00541 2.20518 A36 2.11317 -0.00051 0.00000 -0.00863 -0.00887 2.10429 A37 1.86680 0.00121 0.00000 0.02511 0.02456 1.89136 A38 1.73258 -0.00030 0.00000 0.01244 0.01218 1.74476 A39 1.58409 -0.00052 0.00000 -0.00850 -0.00810 1.57600 A40 1.85909 0.00086 0.00000 0.01502 0.01476 1.87386 A41 2.20385 -0.00055 0.00000 -0.02600 -0.02591 2.17794 A42 2.10057 -0.00053 0.00000 -0.00313 -0.00332 2.09725 A43 1.90631 0.00007 0.00000 -0.00759 -0.00742 1.89889 A44 2.35185 -0.00043 0.00000 0.00280 0.00272 2.35456 A45 2.02503 0.00036 0.00000 0.00477 0.00468 2.02971 A46 1.88481 -0.00132 0.00000 -0.00196 -0.00206 1.88275 A47 1.90375 0.00017 0.00000 -0.00079 -0.00093 1.90282 A48 2.35641 -0.00033 0.00000 -0.00247 -0.00241 2.35400 A49 2.02303 0.00016 0.00000 0.00327 0.00333 2.02636 D1 0.01404 -0.00023 0.00000 -0.01960 -0.01955 -0.00551 D2 2.98887 -0.00055 0.00000 -0.03364 -0.03356 2.95532 D3 -2.96542 0.00004 0.00000 0.00116 0.00120 -2.96421 D4 0.00942 -0.00028 0.00000 -0.01288 -0.01280 -0.00339 D5 0.58443 0.00023 0.00000 0.00680 0.00674 0.59116 D6 -1.17676 -0.00001 0.00000 -0.01885 -0.01873 -1.19549 D7 -2.93169 0.00023 0.00000 -0.00639 -0.00637 -2.93806 D8 -2.72015 -0.00005 0.00000 -0.01388 -0.01391 -2.73407 D9 1.80185 -0.00029 0.00000 -0.03952 -0.03938 1.76246 D10 0.04691 -0.00005 0.00000 -0.02706 -0.02702 0.01989 D11 -0.61381 -0.00017 0.00000 0.00258 0.00261 -0.61120 D12 1.21629 -0.00095 0.00000 -0.02194 -0.02184 1.19445 D13 2.97344 -0.00040 0.00000 -0.02163 -0.02168 2.95175 D14 2.69486 0.00019 0.00000 0.01732 0.01738 2.71224 D15 -1.75822 -0.00059 0.00000 -0.00719 -0.00707 -1.76529 D16 -0.00108 -0.00004 0.00000 -0.00688 -0.00691 -0.00799 D17 0.59340 0.00029 0.00000 0.02586 0.02583 0.61923 D18 -1.51600 -0.00006 0.00000 0.03243 0.03241 -1.48359 D19 2.75312 0.00000 0.00000 0.03535 0.03538 2.78850 D20 -1.16583 0.00113 0.00000 0.05297 0.05288 -1.11295 D21 3.00796 0.00078 0.00000 0.05954 0.05945 3.06741 D22 0.99389 0.00084 0.00000 0.06246 0.06242 1.05631 D23 -2.97444 0.00035 0.00000 0.05129 0.05124 -2.92320 D24 1.19935 0.00000 0.00000 0.05786 0.05781 1.25716 D25 -0.81471 0.00006 0.00000 0.06079 0.06078 -0.75394 D26 -1.05392 -0.00043 0.00000 0.03364 0.03372 -1.02020 D27 -2.98330 -0.00160 0.00000 0.00529 0.00507 -2.97823 D28 1.18896 -0.00092 0.00000 0.00876 0.00874 1.19770 D29 1.05625 0.00024 0.00000 0.02589 0.02604 1.08230 D30 -0.87313 -0.00093 0.00000 -0.00247 -0.00261 -0.87574 D31 -2.98405 -0.00025 0.00000 0.00100 0.00106 -2.98298 D32 3.11577 0.00025 0.00000 0.02561 0.02573 3.14150 D33 1.18639 -0.00092 0.00000 -0.00274 -0.00292 1.18347 D34 -0.92453 -0.00024 0.00000 0.00073 0.00075 -0.92378 D35 -0.02465 0.00048 0.00000 -0.03025 -0.03037 -0.05502 D36 -2.11236 0.00014 0.00000 -0.03369 -0.03376 -2.14612 D37 2.14020 0.00033 0.00000 -0.02814 -0.02821 2.11199 D38 2.06793 0.00024 0.00000 -0.04439 -0.04447 2.02346 D39 -0.01979 -0.00010 0.00000 -0.04783 -0.04785 -0.06765 D40 -2.05041 0.00009 0.00000 -0.04228 -0.04231 -2.09272 D41 -2.18599 0.00024 0.00000 -0.04619 -0.04625 -2.23225 D42 2.00947 -0.00010 0.00000 -0.04963 -0.04964 1.95983 D43 -0.02114 0.00009 0.00000 -0.04408 -0.04410 -0.06524 D44 -0.55285 -0.00024 0.00000 0.02086 0.02087 -0.53198 D45 1.15176 -0.00073 0.00000 0.03438 0.03416 1.18591 D46 2.94687 -0.00020 0.00000 0.03425 0.03423 2.98110 D47 1.55395 0.00002 0.00000 0.01843 0.01848 1.57243 D48 -3.02463 -0.00046 0.00000 0.03194 0.03176 -2.99286 D49 -1.22951 0.00006 0.00000 0.03182 0.03183 -1.19768 D50 -2.71586 0.00001 0.00000 0.01653 0.01658 -2.69928 D51 -1.01125 -0.00047 0.00000 0.03005 0.02987 -0.98138 D52 0.78386 0.00006 0.00000 0.02992 0.02994 0.81380 D53 1.01677 0.00023 0.00000 0.03507 0.03495 1.05172 D54 2.96362 0.00045 0.00000 0.02840 0.02831 2.99193 D55 -1.20471 -0.00006 0.00000 0.02389 0.02394 -1.18077 D56 -1.09767 0.00076 0.00000 0.04022 0.04011 -1.05756 D57 0.84918 0.00098 0.00000 0.03355 0.03347 0.88265 D58 2.96404 0.00047 0.00000 0.02904 0.02910 2.99314 D59 3.13165 0.00023 0.00000 0.03344 0.03338 -3.11816 D60 -1.20469 0.00044 0.00000 0.02677 0.02674 -1.17795 D61 0.91017 -0.00007 0.00000 0.02226 0.02237 0.93254 D62 0.02325 -0.00054 0.00000 -0.04440 -0.04461 -0.02137 D63 1.86338 -0.00006 0.00000 -0.01468 -0.01459 1.84879 D64 -1.79097 -0.00058 0.00000 -0.04102 -0.04079 -1.83176 D65 -1.83125 -0.00041 0.00000 -0.04418 -0.04443 -1.87567 D66 0.00888 0.00007 0.00000 -0.01447 -0.01440 -0.00552 D67 2.63772 -0.00045 0.00000 -0.04081 -0.04060 2.59712 D68 1.77699 0.00005 0.00000 -0.02410 -0.02440 1.75259 D69 -2.66607 0.00053 0.00000 0.00562 0.00563 -2.66044 D70 -0.03723 0.00001 0.00000 -0.02073 -0.02057 -0.05780 D71 -1.95009 -0.00025 0.00000 0.03066 0.03103 -1.91905 D72 1.19134 -0.00016 0.00000 0.03587 0.03618 1.22752 D73 0.00119 0.00011 0.00000 0.01654 0.01638 0.01757 D74 -3.14057 0.00021 0.00000 0.02176 0.02153 -3.11905 D75 2.70409 -0.00012 0.00000 0.00213 0.00226 2.70636 D76 -0.43767 -0.00003 0.00000 0.00735 0.00741 -0.43026 D77 1.91928 0.00120 0.00000 0.04420 0.04408 1.96336 D78 -1.22639 0.00094 0.00000 0.04052 0.04040 -1.18599 D79 -0.01623 -0.00024 0.00000 0.00798 0.00799 -0.00824 D80 3.12128 -0.00050 0.00000 0.00430 0.00431 3.12560 D81 -2.68169 0.00029 0.00000 0.04100 0.04111 -2.64058 D82 0.45583 0.00002 0.00000 0.03732 0.03743 0.49326 D83 0.01703 0.00028 0.00000 0.00219 0.00219 0.01922 D84 -3.12134 0.00050 0.00000 0.00509 0.00510 -3.11625 D85 -0.01141 -0.00025 0.00000 -0.01143 -0.01129 -0.02271 D86 3.13031 -0.00032 0.00000 -0.01553 -0.01536 3.11496 Item Value Threshold Converged? Maximum Force 0.005903 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.170477 0.001800 NO RMS Displacement 0.036209 0.001200 NO Predicted change in Energy=-5.232900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575537 -2.420589 0.694621 2 6 0 0.587431 -2.416881 -0.704793 3 6 0 -0.219736 -1.491592 -1.361107 4 6 0 -1.539778 -1.128076 -0.772039 5 6 0 -1.536858 -1.089723 0.750004 6 6 0 -0.237194 -1.494887 1.352011 7 6 0 0.996654 0.190541 0.707439 8 6 0 0.976303 0.190713 -0.694717 9 6 0 0.101911 1.315473 -1.126184 10 8 0 -0.398444 1.967106 0.019337 11 6 0 0.139063 1.322792 1.153478 12 8 0 -0.247638 1.770841 -2.203209 13 8 0 -0.176786 1.789300 2.236155 14 1 0 1.314197 -3.013149 1.252833 15 1 0 1.336758 -3.003387 -1.255264 16 1 0 -0.117437 -1.323893 -2.445643 17 1 0 -2.277615 -1.904020 -1.122688 18 1 0 -1.901163 -0.145354 -1.179412 19 1 0 -2.324689 -1.796688 1.134499 20 1 0 -1.830873 -0.067567 1.113450 21 1 0 -0.134385 -1.333832 2.437535 22 1 0 1.805275 -0.178384 1.343493 23 1 0 1.801818 -0.137302 -1.329799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399470 0.000000 3 C 2.391969 1.392273 0.000000 4 C 2.880320 2.488083 1.490523 0.000000 5 C 2.497295 2.896616 2.520536 1.522529 0.000000 6 C 1.396287 2.400108 2.713177 2.518504 1.488521 7 C 2.644901 2.993411 2.930540 3.218866 2.838938 8 C 2.984924 2.636450 2.169040 2.841804 3.169024 9 C 4.183039 3.787316 2.835183 2.965045 3.462746 10 O 4.544944 4.551445 3.728292 3.392503 3.342763 11 C 3.796572 4.199924 3.791126 3.540181 2.965086 12 O 5.161698 4.525440 3.369479 3.481608 4.308873 13 O 4.545930 5.188946 4.868922 4.406593 3.513860 14 H 1.099248 2.171640 3.391278 3.974768 3.475761 15 H 2.172824 1.099318 2.172418 3.467673 3.992603 16 H 3.397678 2.173021 1.102183 2.205073 3.504533 17 H 3.421978 2.940434 2.112299 1.126697 2.172275 18 H 3.850031 3.402675 2.161613 1.123519 2.178807 19 H 2.999010 3.499725 3.279019 2.167491 1.126195 20 H 3.391598 3.830597 3.278269 2.182770 1.123984 21 H 2.173195 3.401211 3.802875 3.509820 2.207777 22 H 2.638328 3.269478 3.624921 4.070230 3.514629 23 H 3.288684 2.657414 2.433467 3.529730 4.047152 6 7 8 9 10 6 C 0.000000 7 C 2.185983 0.000000 8 C 2.915977 1.402304 0.000000 9 C 3.762256 2.329853 1.488560 0.000000 10 O 3.713142 2.361349 2.356984 1.409681 0.000000 11 C 2.849615 1.488760 2.323446 2.279977 1.410791 12 O 4.827492 3.538006 2.504074 1.220461 2.236285 13 O 3.401654 2.503990 3.532012 3.406980 2.234957 14 H 2.172963 3.265259 3.764552 5.085895 5.409029 15 H 3.398644 3.764180 3.262884 4.493780 5.416764 16 H 3.803388 3.671055 2.560477 2.958942 4.121380 17 H 3.233395 4.296207 3.893462 4.003410 4.452092 18 H 3.316344 3.474246 2.937292 2.479749 2.856161 19 H 2.120384 3.893941 4.265248 4.548035 4.372660 20 H 2.152665 2.868166 3.349092 3.265642 2.718241 21 H 1.102212 2.568306 3.656346 4.446881 4.100440 22 H 2.430007 1.092949 2.231083 3.351472 3.348566 23 H 3.632177 2.214974 1.091969 2.245372 3.330143 11 12 13 14 15 11 C 0.000000 12 O 3.408465 0.000000 13 O 1.220484 4.439968 0.000000 14 H 4.493461 6.104925 5.123814 0.000000 15 H 5.094344 5.118805 6.119695 2.508217 0.000000 16 H 4.474865 3.106946 5.622698 4.310671 2.520394 17 H 4.629642 4.335083 5.416264 4.446839 3.780196 18 H 3.429338 2.730222 4.287478 4.947586 4.319519 19 H 3.975122 5.308644 4.322781 3.838655 4.535779 20 H 2.411505 4.109332 2.728448 4.311304 4.925823 21 H 2.963314 5.584651 3.129905 2.514361 4.311431 22 H 2.250755 4.537954 2.932097 2.878414 3.867000 23 H 3.326153 2.933279 4.510288 3.895928 2.904527 16 17 18 19 20 16 H 0.000000 17 H 2.598678 0.000000 18 H 2.484749 1.799400 0.000000 19 H 4.232366 2.260228 2.874102 0.000000 20 H 4.145041 2.927874 2.295258 1.798375 0.000000 21 H 4.883218 4.194489 4.197177 2.590284 2.496939 22 H 4.400747 5.072461 4.483730 4.440630 3.645103 23 H 2.517270 4.450389 3.706042 5.084721 4.378444 21 22 23 21 H 0.000000 22 H 2.508838 0.000000 23 H 4.401519 2.673610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291185 0.760574 -0.653722 2 6 0 2.321962 -0.637990 -0.693539 3 6 0 1.409062 -1.332840 0.095272 4 6 0 1.024551 -0.779465 1.424778 5 6 0 0.948784 0.740935 1.451998 6 6 0 1.345530 1.378648 0.166848 7 6 0 -0.317325 0.717882 -1.088869 8 6 0 -0.283108 -0.683984 -1.096484 9 6 0 -1.401284 -1.160333 -0.237075 10 8 0 -2.083400 -0.041390 0.282428 11 6 0 -1.464492 1.118752 -0.228800 12 8 0 -1.831769 -2.254987 0.088414 13 8 0 -1.959068 2.183121 0.106003 14 1 0 2.873531 1.347844 -1.377830 15 1 0 2.925581 -1.158781 -1.450455 16 1 0 1.268607 -2.418886 -0.029555 17 1 0 1.805176 -1.125740 2.159736 18 1 0 0.050348 -1.217957 1.772552 19 1 0 1.642118 1.126741 2.251221 20 1 0 -0.083463 1.073261 1.747571 21 1 0 1.158338 2.461747 0.084821 22 1 0 0.039892 1.378883 -1.882602 23 1 0 0.064565 -1.294145 -1.932680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196531 0.8747546 0.6718855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0677803289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 -0.017124 -0.004337 -0.027847 Ang= -3.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501372360809E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001737118 0.003420056 0.001456856 2 6 0.000876391 0.001024387 0.002134238 3 6 -0.002373249 -0.000586389 -0.000826690 4 6 0.000087715 0.000409776 0.000118761 5 6 -0.000420329 -0.000329997 -0.000288847 6 6 0.002312313 -0.004248821 -0.001928648 7 6 -0.000863171 0.001241717 0.005593929 8 6 0.003966886 0.001442958 -0.005819677 9 6 -0.000992097 -0.000097778 0.000508331 10 8 0.000235096 0.000024862 0.000189622 11 6 -0.001104295 -0.000474427 0.000574227 12 8 -0.000086930 -0.000206331 0.000661519 13 8 0.000028643 -0.000113941 -0.000371523 14 1 -0.000212042 -0.000381952 0.000105293 15 1 -0.000163162 -0.000301240 0.000030941 16 1 0.000433656 0.000155175 0.000080593 17 1 -0.000263993 0.000165683 0.000344785 18 1 0.001206423 0.000401704 -0.000151482 19 1 0.000196125 -0.000182076 0.000265174 20 1 0.000034911 0.000169208 -0.000258886 21 1 -0.000244024 -0.000107332 -0.000196011 22 1 -0.000422589 0.000216250 -0.000096052 23 1 -0.000495159 -0.001641494 -0.002126454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819677 RMS 0.001508475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853924 RMS 0.000663732 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06556 -0.00447 0.00358 0.00559 0.00884 Eigenvalues --- 0.00907 0.01257 0.01372 0.01520 0.01683 Eigenvalues --- 0.02198 0.02544 0.02906 0.02955 0.03248 Eigenvalues --- 0.03613 0.03654 0.04002 0.04085 0.04139 Eigenvalues --- 0.04322 0.04474 0.05225 0.05294 0.07475 Eigenvalues --- 0.08032 0.08595 0.08875 0.09129 0.09608 Eigenvalues --- 0.09715 0.10480 0.11265 0.11932 0.14034 Eigenvalues --- 0.15055 0.16114 0.17792 0.18102 0.18843 Eigenvalues --- 0.30197 0.31836 0.33038 0.34164 0.35014 Eigenvalues --- 0.35572 0.35650 0.36617 0.37324 0.37584 Eigenvalues --- 0.37858 0.38184 0.39986 0.42541 0.43120 Eigenvalues --- 0.44339 0.47359 0.52816 0.56406 0.69176 Eigenvalues --- 0.70173 1.18228 1.18989 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 0.52990 0.50082 -0.17647 0.17069 -0.15740 D44 D11 D17 D68 D47 1 0.15695 0.15263 -0.14560 -0.13670 0.13050 RFO step: Lambda0=9.459301930D-06 Lambda=-4.50824618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08551827 RMS(Int)= 0.00312298 Iteration 2 RMS(Cart)= 0.00408685 RMS(Int)= 0.00056864 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00056861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64461 0.00016 0.00000 -0.00606 -0.00599 2.63862 R2 2.63860 -0.00369 0.00000 -0.01577 -0.01591 2.62269 R3 2.07728 0.00012 0.00000 0.00153 0.00153 2.07881 R4 2.63102 0.00091 0.00000 0.00407 0.00426 2.63528 R5 2.07741 0.00003 0.00000 0.00034 0.00034 2.07775 R6 2.81668 -0.00087 0.00000 -0.00267 -0.00262 2.81406 R7 4.09889 -0.00048 0.00000 0.01042 0.01009 4.10898 R8 2.08282 -0.00002 0.00000 0.00058 0.00058 2.08340 R9 2.87716 -0.00052 0.00000 -0.00646 -0.00610 2.87106 R10 2.12915 -0.00005 0.00000 -0.00026 -0.00026 2.12889 R11 2.12314 0.00002 0.00000 -0.00006 -0.00006 2.12308 R12 2.81290 0.00012 0.00000 0.00556 0.00574 2.81864 R13 2.12820 0.00007 0.00000 -0.00257 -0.00257 2.12563 R14 2.12402 0.00006 0.00000 0.00192 0.00192 2.12594 R15 4.13091 0.00035 0.00000 -0.08524 -0.08513 4.04577 R16 2.08288 -0.00023 0.00000 0.00129 0.00129 2.08417 R17 2.64997 0.00485 0.00000 0.07677 0.07642 2.72639 R18 2.81335 -0.00016 0.00000 -0.00218 -0.00215 2.81120 R19 2.06537 -0.00044 0.00000 0.00047 0.00047 2.06584 R20 2.81297 0.00010 0.00000 -0.00526 -0.00526 2.80772 R21 2.06352 0.00136 0.00000 0.00639 0.00639 2.06991 R22 2.66391 0.00053 0.00000 -0.00393 -0.00398 2.65993 R23 2.30634 -0.00064 0.00000 0.00048 0.00048 2.30682 R24 2.66601 0.00006 0.00000 -0.00563 -0.00567 2.66034 R25 2.30638 -0.00038 0.00000 -0.00057 -0.00057 2.30581 A1 2.06461 0.00043 0.00000 -0.00393 -0.00476 2.05984 A2 2.09845 -0.00015 0.00000 -0.00083 -0.00051 2.09795 A3 2.10532 -0.00019 0.00000 0.00147 0.00174 2.10706 A4 2.05806 0.00012 0.00000 -0.00079 -0.00124 2.05682 A5 2.10029 -0.00007 0.00000 0.00293 0.00310 2.10339 A6 2.11028 0.00004 0.00000 -0.00021 0.00001 2.11029 A7 2.08199 -0.00061 0.00000 -0.00705 -0.00776 2.07423 A8 1.62176 -0.00022 0.00000 0.00026 0.00095 1.62271 A9 2.10733 0.00072 0.00000 0.00958 0.00955 2.11688 A10 1.74952 0.00036 0.00000 0.00587 0.00462 1.75414 A11 2.01969 0.00006 0.00000 0.00171 0.00245 2.02214 A12 1.70431 -0.00054 0.00000 -0.01632 -0.01587 1.68844 A13 1.98180 0.00017 0.00000 -0.00589 -0.00841 1.97338 A14 1.86399 0.00040 0.00000 0.00030 0.00081 1.86480 A15 1.93359 -0.00080 0.00000 -0.01264 -0.01163 1.92197 A16 1.90681 -0.00074 0.00000 -0.00639 -0.00559 1.90122 A17 1.91883 0.00068 0.00000 0.01049 0.01106 1.92989 A18 1.85344 0.00028 0.00000 0.01528 0.01491 1.86835 A19 1.98136 0.00020 0.00000 -0.00423 -0.00662 1.97474 A20 1.90091 -0.00004 0.00000 0.00523 0.00585 1.90675 A21 1.92374 -0.00005 0.00000 -0.00360 -0.00300 1.92073 A22 1.87743 -0.00015 0.00000 0.01348 0.01436 1.89179 A23 1.92320 -0.00009 0.00000 -0.01437 -0.01389 1.90931 A24 1.85197 0.00012 0.00000 0.00486 0.00459 1.85656 A25 2.09239 0.00025 0.00000 0.02052 0.01987 2.11226 A26 1.61461 0.00031 0.00000 0.00681 0.00655 1.62116 A27 2.10165 0.00004 0.00000 -0.00136 -0.00121 2.10043 A28 1.73524 -0.00029 0.00000 -0.00136 -0.00174 1.73350 A29 2.02637 -0.00025 0.00000 -0.02056 -0.01996 2.00641 A30 1.69622 -0.00014 0.00000 -0.00110 -0.00090 1.69532 A31 1.86162 -0.00041 0.00000 -0.01248 -0.01420 1.84741 A32 1.74457 0.00017 0.00000 -0.03319 -0.03285 1.71172 A33 1.55654 -0.00005 0.00000 0.05878 0.05943 1.61597 A34 1.86619 0.00003 0.00000 -0.00957 -0.01041 1.85578 A35 2.20518 0.00004 0.00000 -0.01400 -0.01356 2.19162 A36 2.10429 0.00009 0.00000 0.01421 0.01452 2.11881 A37 1.89136 -0.00077 0.00000 -0.00840 -0.00995 1.88141 A38 1.74476 0.00008 0.00000 -0.02369 -0.02325 1.72151 A39 1.57600 -0.00012 0.00000 -0.03401 -0.03271 1.54328 A40 1.87386 -0.00107 0.00000 -0.01773 -0.01882 1.85503 A41 2.17794 0.00104 0.00000 0.04047 0.04049 2.21843 A42 2.09725 0.00053 0.00000 0.01440 0.01296 2.11021 A43 1.89889 0.00024 0.00000 0.01368 0.01329 1.91218 A44 2.35456 0.00013 0.00000 -0.00123 -0.00111 2.35345 A45 2.02971 -0.00036 0.00000 -0.01233 -0.01223 2.01748 A46 1.88275 0.00100 0.00000 0.00613 0.00557 1.88831 A47 1.90282 -0.00019 0.00000 0.00736 0.00700 1.90982 A48 2.35400 0.00018 0.00000 -0.00416 -0.00398 2.35002 A49 2.02636 0.00001 0.00000 -0.00321 -0.00304 2.02332 D1 -0.00551 0.00003 0.00000 -0.04505 -0.04534 -0.05085 D2 2.95532 0.00057 0.00000 -0.03321 -0.03345 2.92186 D3 -2.96421 -0.00050 0.00000 -0.02503 -0.02516 -2.98937 D4 -0.00339 0.00005 0.00000 -0.01319 -0.01327 -0.01666 D5 0.59116 -0.00048 0.00000 -0.00158 -0.00177 0.58939 D6 -1.19549 -0.00037 0.00000 -0.00758 -0.00729 -1.20278 D7 -2.93806 -0.00040 0.00000 -0.01020 -0.01001 -2.94808 D8 -2.73407 0.00006 0.00000 -0.02194 -0.02231 -2.75638 D9 1.76246 0.00017 0.00000 -0.02794 -0.02783 1.73463 D10 0.01989 0.00013 0.00000 -0.03056 -0.03055 -0.01066 D11 -0.61120 0.00064 0.00000 0.00558 0.00602 -0.60519 D12 1.19445 0.00082 0.00000 0.01123 0.01047 1.20493 D13 2.95175 0.00017 0.00000 -0.00621 -0.00610 2.94565 D14 2.71224 0.00010 0.00000 -0.00667 -0.00625 2.70599 D15 -1.76529 0.00028 0.00000 -0.00101 -0.00180 -1.76709 D16 -0.00799 -0.00037 0.00000 -0.01846 -0.01837 -0.02636 D17 0.61923 -0.00096 0.00000 0.08438 0.08445 0.70368 D18 -1.48359 -0.00041 0.00000 0.09572 0.09590 -1.38769 D19 2.78850 -0.00056 0.00000 0.08391 0.08376 2.87225 D20 -1.11295 -0.00075 0.00000 0.08250 0.08274 -1.03021 D21 3.06741 -0.00020 0.00000 0.09384 0.09419 -3.12159 D22 1.05631 -0.00035 0.00000 0.08203 0.08205 1.13836 D23 -2.92320 -0.00034 0.00000 0.09759 0.09778 -2.82542 D24 1.25716 0.00021 0.00000 0.10894 0.10923 1.36639 D25 -0.75394 0.00006 0.00000 0.09712 0.09709 -0.65685 D26 -1.02020 0.00025 0.00000 0.07077 0.07031 -0.94989 D27 -2.97823 0.00164 0.00000 0.10324 0.10355 -2.87468 D28 1.19770 0.00112 0.00000 0.09822 0.09837 1.29607 D29 1.08230 -0.00037 0.00000 0.06454 0.06331 1.14561 D30 -0.87574 0.00102 0.00000 0.09701 0.09655 -0.77919 D31 -2.98298 0.00050 0.00000 0.09199 0.09137 -2.89162 D32 3.14150 -0.00037 0.00000 0.06328 0.06262 -3.07906 D33 1.18347 0.00102 0.00000 0.09575 0.09586 1.27933 D34 -0.92378 0.00050 0.00000 0.09073 0.09068 -0.83310 D35 -0.05502 -0.00003 0.00000 -0.12672 -0.12639 -0.18141 D36 -2.14612 0.00006 0.00000 -0.14472 -0.14441 -2.29054 D37 2.11199 -0.00004 0.00000 -0.15158 -0.15163 1.96036 D38 2.02346 0.00007 0.00000 -0.13455 -0.13451 1.88895 D39 -0.06765 0.00016 0.00000 -0.15255 -0.15253 -0.22018 D40 -2.09272 0.00007 0.00000 -0.15941 -0.15975 -2.25247 D41 -2.23225 0.00037 0.00000 -0.11385 -0.11340 -2.34564 D42 1.95983 0.00046 0.00000 -0.13186 -0.13142 1.82841 D43 -0.06524 0.00037 0.00000 -0.13872 -0.13864 -0.20388 D44 -0.53198 0.00020 0.00000 0.09102 0.09129 -0.44070 D45 1.18591 0.00045 0.00000 0.10343 0.10311 1.28902 D46 2.98110 0.00007 0.00000 0.09563 0.09565 3.07675 D47 1.57243 0.00017 0.00000 0.10429 0.10447 1.67689 D48 -2.99286 0.00042 0.00000 0.11670 0.11629 -2.87657 D49 -1.19768 0.00004 0.00000 0.10890 0.10883 -1.08885 D50 -2.69928 0.00018 0.00000 0.11004 0.11048 -2.58879 D51 -0.98138 0.00044 0.00000 0.12245 0.12231 -0.85908 D52 0.81380 0.00005 0.00000 0.11464 0.11485 0.92865 D53 1.05172 -0.00008 0.00000 0.07625 0.07657 1.12828 D54 2.99193 -0.00011 0.00000 0.04914 0.04924 3.04117 D55 -1.18077 -0.00002 0.00000 0.07221 0.07188 -1.10889 D56 -1.05756 -0.00037 0.00000 0.05393 0.05501 -1.00255 D57 0.88265 -0.00039 0.00000 0.02682 0.02768 0.91033 D58 2.99314 -0.00030 0.00000 0.04989 0.05032 3.04346 D59 -3.11816 -0.00001 0.00000 0.07591 0.07636 -3.04179 D60 -1.17795 -0.00004 0.00000 0.04880 0.04904 -1.12891 D61 0.93254 0.00006 0.00000 0.07186 0.07168 1.00422 D62 -0.02137 0.00065 0.00000 -0.08195 -0.08172 -0.10308 D63 1.84879 -0.00007 0.00000 -0.12039 -0.12006 1.72873 D64 -1.83176 0.00089 0.00000 -0.05105 -0.05022 -1.88199 D65 -1.87567 0.00061 0.00000 -0.03592 -0.03575 -1.91142 D66 -0.00552 -0.00010 0.00000 -0.07436 -0.07409 -0.07961 D67 2.59712 0.00086 0.00000 -0.00502 -0.00426 2.59286 D68 1.75259 0.00026 0.00000 -0.02073 -0.02110 1.73150 D69 -2.66044 -0.00046 0.00000 -0.05917 -0.05943 -2.71987 D70 -0.05780 0.00050 0.00000 0.01017 0.01040 -0.04741 D71 -1.91905 0.00022 0.00000 0.08403 0.08516 -1.83390 D72 1.22752 0.00021 0.00000 0.08784 0.08846 1.31598 D73 0.01757 -0.00015 0.00000 0.05448 0.05456 0.07213 D74 -3.11905 -0.00016 0.00000 0.05829 0.05787 -3.06117 D75 2.70636 0.00016 0.00000 0.03141 0.03165 2.73801 D76 -0.43026 0.00016 0.00000 0.03523 0.03496 -0.39530 D77 1.96336 -0.00084 0.00000 0.04635 0.04560 2.00896 D78 -1.18599 -0.00047 0.00000 0.06866 0.06777 -1.11822 D79 -0.00824 0.00032 0.00000 0.07110 0.07123 0.06298 D80 3.12560 0.00069 0.00000 0.09341 0.09339 -3.06420 D81 -2.64058 -0.00080 0.00000 -0.00467 -0.00433 -2.64491 D82 0.49326 -0.00044 0.00000 0.01764 0.01783 0.51109 D83 0.01922 -0.00040 0.00000 -0.03625 -0.03735 -0.01813 D84 -3.11625 -0.00069 0.00000 -0.05390 -0.05481 3.11213 D85 -0.02271 0.00034 0.00000 -0.00995 -0.01042 -0.03312 D86 3.11496 0.00034 0.00000 -0.01297 -0.01305 3.10191 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.421980 0.001800 NO RMS Displacement 0.085604 0.001200 NO Predicted change in Energy=-1.818667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552364 -2.410149 0.704246 2 6 0 0.611093 -2.416142 -0.690805 3 6 0 -0.189616 -1.506189 -1.380414 4 6 0 -1.527469 -1.161337 -0.824756 5 6 0 -1.521342 -1.001556 0.686108 6 6 0 -0.250767 -1.459718 1.318935 7 6 0 1.028597 0.155211 0.736849 8 6 0 0.972939 0.202295 -0.704050 9 6 0 0.008696 1.278824 -1.048810 10 8 0 -0.432626 1.911054 0.128810 11 6 0 0.183290 1.277810 1.224951 12 8 0 -0.470940 1.704631 -2.087455 13 8 0 -0.069562 1.746302 2.322872 14 1 0 1.266847 -3.006479 1.290792 15 1 0 1.379438 -3.002694 -1.214729 16 1 0 -0.058411 -1.332303 -2.461168 17 1 0 -2.222525 -2.003994 -1.100366 18 1 0 -1.923361 -0.232980 -1.318361 19 1 0 -2.370433 -1.594462 1.125153 20 1 0 -1.709388 0.072991 0.961077 21 1 0 -0.188607 -1.297970 2.408130 22 1 0 1.864037 -0.227831 1.328794 23 1 0 1.760100 -0.093871 -1.405803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396300 0.000000 3 C 2.390289 1.394528 0.000000 4 C 2.867592 2.483129 1.489137 0.000000 5 C 2.506935 2.905895 2.509713 1.519301 0.000000 6 C 1.387870 2.386757 2.700441 2.512849 1.491558 7 C 2.609394 2.970583 2.954165 3.271907 2.800513 8 C 2.997507 2.643355 2.174379 2.850632 3.098908 9 C 4.120353 3.760828 2.811688 2.892126 3.248244 10 O 4.469243 4.526118 3.743576 3.398169 3.158983 11 C 3.742779 4.183111 3.831140 3.616273 2.896831 12 O 5.076629 4.483548 3.299760 3.305213 4.014902 13 O 4.503646 5.183771 4.930257 4.526302 3.512461 14 H 1.100060 2.169156 3.392269 3.960845 3.487027 15 H 2.172009 1.099496 2.174605 3.463060 4.004031 16 H 3.399212 2.181084 1.102489 2.205722 3.486389 17 H 3.334905 2.892576 2.111623 1.126559 2.165186 18 H 3.867844 3.403452 2.151926 1.123487 2.184084 19 H 3.063535 3.586413 3.322893 2.168024 1.124835 20 H 3.368601 3.782742 3.207195 2.178499 1.124998 21 H 2.165457 3.390167 3.794262 3.501824 2.197591 22 H 2.621652 3.230690 3.632010 4.124503 3.531641 23 H 3.357988 2.687821 2.407630 3.505026 3.995979 6 7 8 9 10 6 C 0.000000 7 C 2.140932 0.000000 8 C 2.890019 1.442741 0.000000 9 C 3.629483 2.343349 1.485779 0.000000 10 O 3.579325 2.363867 2.364132 1.407575 0.000000 11 C 2.773319 1.487621 2.345489 2.280454 1.407791 12 O 4.654575 3.553309 2.501121 1.220715 2.226187 13 O 3.364414 2.500598 3.554295 3.404834 2.229992 14 H 2.167121 3.218680 3.789724 5.041875 5.331092 15 H 3.384937 3.728821 3.270779 4.498651 5.406810 16 H 3.787138 3.690744 2.550713 2.969385 4.167420 17 H 3.168136 4.313620 3.903302 3.969622 4.476853 18 H 3.355263 3.617822 2.992557 2.468006 2.985544 19 H 2.132767 3.842595 4.213366 4.317655 4.127522 20 H 2.145888 2.748382 3.159786 2.906113 2.387732 21 H 1.102893 2.527153 3.644948 4.316159 3.943688 22 H 2.447455 1.093198 2.260867 3.371247 3.359978 23 H 3.651482 2.277739 1.095352 2.253698 3.344071 11 12 13 14 15 11 C 0.000000 12 O 3.403266 0.000000 13 O 1.220184 4.428749 0.000000 14 H 4.419679 6.052025 5.043819 0.000000 15 H 5.070061 5.132685 6.096489 2.508052 0.000000 16 H 4.523116 3.087525 5.689022 4.316987 2.532040 17 H 4.686714 4.218566 5.515299 4.347220 3.739601 18 H 3.631653 2.540742 4.540121 4.967635 4.311675 19 H 3.844660 4.981258 4.229568 3.905257 4.638932 20 H 2.259082 3.672813 2.709886 4.295326 4.871840 21 H 2.858822 5.413465 3.047791 2.507149 4.299995 22 H 2.258904 4.566977 2.936698 2.842352 3.795288 23 H 3.359867 2.945640 4.542787 3.999776 2.939841 16 17 18 19 20 16 H 0.000000 17 H 2.643168 0.000000 18 H 2.447971 1.809285 0.000000 19 H 4.275029 2.267714 2.832713 0.000000 20 H 4.051215 2.970981 2.309814 1.801194 0.000000 21 H 4.871160 4.116411 4.246211 2.548393 2.507244 22 H 4.390840 5.074994 4.620805 4.454199 3.604869 23 H 2.440182 4.427546 3.687124 5.071372 4.203251 21 22 23 21 H 0.000000 22 H 2.554116 0.000000 23 H 4.448978 2.739849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186601 1.034614 -0.506549 2 6 0 2.376943 -0.332186 -0.719340 3 6 0 1.548983 -1.219833 -0.032846 4 6 0 1.106432 -0.869875 1.345272 5 6 0 0.749807 0.598742 1.501027 6 6 0 1.147204 1.426396 0.325524 7 6 0 -0.350376 0.792631 -1.067022 8 6 0 -0.208996 -0.639237 -1.173172 9 6 0 -1.250733 -1.227240 -0.291937 10 8 0 -2.041152 -0.198692 0.254501 11 6 0 -1.544665 1.032821 -0.213209 12 8 0 -1.546342 -2.359926 0.054160 13 8 0 -2.158418 2.025423 0.143018 14 1 0 2.715463 1.770676 -1.129966 15 1 0 3.043048 -0.685155 -1.519721 16 1 0 1.521278 -2.291755 -0.289160 17 1 0 1.963359 -1.113050 2.034965 18 1 0 0.242905 -1.520420 1.650779 19 1 0 1.262159 1.009948 2.414076 20 1 0 -0.355215 0.710417 1.680125 21 1 0 0.845163 2.485785 0.378805 22 1 0 -0.031104 1.520543 -1.817549 23 1 0 0.193043 -1.202437 -2.022269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268856 0.8957141 0.6854039 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0553123287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998226 -0.036225 0.008004 -0.046561 Ang= -6.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476349834810E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007542488 -0.006380022 -0.007307794 2 6 0.002100160 -0.002409321 0.001903199 3 6 0.001622654 0.005207230 -0.000733878 4 6 -0.000520332 -0.000940180 -0.001168435 5 6 -0.000146299 -0.001232839 0.000643818 6 6 -0.004592597 0.010226493 0.007427423 7 6 -0.002579903 -0.000063771 -0.027961139 8 6 -0.004271394 -0.005462975 0.023187140 9 6 0.003889809 0.000318771 -0.000294339 10 8 -0.000156698 0.001371450 0.000692404 11 6 0.004800949 -0.000427715 -0.000523115 12 8 0.000196358 0.000998434 -0.002300192 13 8 -0.000537935 0.000115196 0.001872353 14 1 -0.000813322 -0.000898407 0.000132608 15 1 -0.000505262 -0.000444666 0.000030605 16 1 0.000226707 -0.001302558 0.000252718 17 1 -0.000784687 0.000782240 -0.000687665 18 1 -0.000621092 -0.000036781 0.000782338 19 1 0.000426751 -0.000460805 0.000207025 20 1 -0.003850040 -0.001705545 0.000000168 21 1 0.000047262 -0.000694854 0.000929663 22 1 -0.000605786 0.001785853 -0.001236293 23 1 -0.000867791 0.001654773 0.004151388 ------------------------------------------------------------------- Cartesian Forces: Max 0.027961139 RMS 0.005188867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019967340 RMS 0.002318319 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06554 -0.00265 0.00359 0.00583 0.00899 Eigenvalues --- 0.00971 0.01270 0.01390 0.01523 0.01687 Eigenvalues --- 0.02199 0.02598 0.02903 0.03033 0.03363 Eigenvalues --- 0.03625 0.03646 0.04018 0.04077 0.04132 Eigenvalues --- 0.04322 0.04471 0.05256 0.05499 0.07479 Eigenvalues --- 0.08186 0.08596 0.08862 0.09093 0.09584 Eigenvalues --- 0.09718 0.10525 0.11385 0.11920 0.14006 Eigenvalues --- 0.15051 0.16020 0.17739 0.18171 0.19359 Eigenvalues --- 0.30258 0.31958 0.33048 0.34310 0.35005 Eigenvalues --- 0.35577 0.35653 0.36621 0.37329 0.37587 Eigenvalues --- 0.37853 0.38195 0.39965 0.42539 0.43197 Eigenvalues --- 0.44306 0.47247 0.52825 0.56509 0.69133 Eigenvalues --- 0.70309 1.18229 1.18991 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 0.53106 0.50019 -0.17803 0.17026 -0.15842 D44 D11 D17 D64 D68 1 0.15519 0.15198 -0.14733 0.13395 -0.13214 RFO step: Lambda0=7.162290309D-06 Lambda=-5.40232720D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09565898 RMS(Int)= 0.00404800 Iteration 2 RMS(Cart)= 0.00521959 RMS(Int)= 0.00088615 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00088610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63862 -0.00546 0.00000 0.00261 0.00233 2.64096 R2 2.62269 0.00918 0.00000 0.01924 0.02008 2.64277 R3 2.07881 0.00003 0.00000 0.00031 0.00031 2.07912 R4 2.63528 0.00150 0.00000 0.02410 0.02307 2.65834 R5 2.07775 -0.00013 0.00000 -0.00033 -0.00033 2.07741 R6 2.81406 0.00267 0.00000 0.00407 0.00414 2.81821 R7 4.10898 0.00033 0.00000 -0.06426 -0.06531 4.04367 R8 2.08340 -0.00043 0.00000 -0.00100 -0.00100 2.08240 R9 2.87106 0.00162 0.00000 0.00976 0.01008 2.88114 R10 2.12889 0.00007 0.00000 0.00038 0.00038 2.12927 R11 2.12308 -0.00016 0.00000 -0.00376 -0.00376 2.11932 R12 2.81864 0.00168 0.00000 -0.00692 -0.00662 2.81201 R13 2.12563 0.00000 0.00000 0.00175 0.00175 2.12738 R14 2.12594 -0.00099 0.00000 -0.00352 -0.00352 2.12241 R15 4.04577 0.00249 0.00000 0.13556 0.13646 4.18223 R16 2.08417 0.00082 0.00000 -0.00464 -0.00464 2.07953 R17 2.72639 -0.01997 0.00000 -0.12802 -0.12697 2.59942 R18 2.81120 -0.00111 0.00000 -0.00667 -0.00594 2.80525 R19 2.06584 -0.00176 0.00000 -0.01200 -0.01200 2.05384 R20 2.80772 -0.00006 0.00000 0.01501 0.01498 2.82270 R21 2.06991 -0.00373 0.00000 -0.00306 -0.00306 2.06686 R22 2.65993 -0.00077 0.00000 0.00777 0.00662 2.66655 R23 2.30682 0.00223 0.00000 0.00009 0.00009 2.30691 R24 2.66034 -0.00141 0.00000 0.01145 0.01076 2.67110 R25 2.30581 0.00184 0.00000 0.00017 0.00017 2.30598 A1 2.05984 -0.00076 0.00000 -0.00067 0.00022 2.06006 A2 2.09795 0.00017 0.00000 0.00229 0.00188 2.09983 A3 2.10706 0.00052 0.00000 0.00014 -0.00031 2.10675 A4 2.05682 0.00002 0.00000 0.00631 0.00524 2.06206 A5 2.10339 -0.00021 0.00000 -0.00362 -0.00320 2.10019 A6 2.11029 0.00007 0.00000 0.00025 0.00069 2.11099 A7 2.07423 0.00118 0.00000 -0.04283 -0.04443 2.02980 A8 1.62271 -0.00113 0.00000 0.01368 0.01432 1.63703 A9 2.11688 -0.00211 0.00000 -0.01543 -0.01564 2.10124 A10 1.75414 0.00122 0.00000 0.05496 0.05538 1.80952 A11 2.02214 0.00049 0.00000 0.03119 0.03036 2.05250 A12 1.68844 0.00098 0.00000 -0.00091 -0.00185 1.68659 A13 1.97338 -0.00060 0.00000 -0.00476 -0.00745 1.96593 A14 1.86480 -0.00062 0.00000 -0.01086 -0.01011 1.85469 A15 1.92197 0.00181 0.00000 0.01629 0.01712 1.93909 A16 1.90122 0.00144 0.00000 -0.00275 -0.00257 1.89865 A17 1.92989 -0.00149 0.00000 -0.00310 -0.00185 1.92804 A18 1.86835 -0.00050 0.00000 0.00523 0.00487 1.87322 A19 1.97474 -0.00147 0.00000 0.00258 -0.00025 1.97449 A20 1.90675 0.00170 0.00000 0.01220 0.01295 1.91970 A21 1.92073 -0.00124 0.00000 -0.01553 -0.01467 1.90606 A22 1.89179 0.00005 0.00000 -0.00321 -0.00241 1.88938 A23 1.90931 0.00208 0.00000 0.02574 0.02670 1.93600 A24 1.85656 -0.00110 0.00000 -0.02331 -0.02370 1.83286 A25 2.11226 0.00005 0.00000 -0.00247 -0.00478 2.10747 A26 1.62116 -0.00259 0.00000 -0.05352 -0.05154 1.56962 A27 2.10043 -0.00087 0.00000 -0.00051 -0.00062 2.09981 A28 1.73350 0.00148 0.00000 -0.02530 -0.02724 1.70625 A29 2.00641 0.00050 0.00000 0.01922 0.02043 2.02684 A30 1.69532 0.00204 0.00000 0.03770 0.03733 1.73265 A31 1.84741 0.00214 0.00000 0.03190 0.03016 1.87757 A32 1.71172 0.00012 0.00000 0.05721 0.05535 1.76707 A33 1.61597 -0.00107 0.00000 -0.01015 -0.00849 1.60748 A34 1.85578 0.00229 0.00000 0.03433 0.03255 1.88833 A35 2.19162 -0.00076 0.00000 -0.04374 -0.04366 2.14796 A36 2.11881 -0.00216 0.00000 -0.02832 -0.02956 2.08925 A37 1.88141 0.00216 0.00000 0.00037 -0.00191 1.87951 A38 1.72151 0.00106 0.00000 0.09081 0.09064 1.81215 A39 1.54328 -0.00119 0.00000 -0.04837 -0.04615 1.49713 A40 1.85503 0.00201 0.00000 0.00854 0.00796 1.86299 A41 2.21843 -0.00140 0.00000 0.02741 0.02689 2.24531 A42 2.11021 -0.00158 0.00000 -0.05315 -0.05225 2.05796 A43 1.91218 -0.00011 0.00000 -0.01430 -0.01418 1.89800 A44 2.35345 -0.00068 0.00000 -0.00024 -0.00039 2.35306 A45 2.01748 0.00079 0.00000 0.01478 0.01462 2.03210 A46 1.88831 -0.00449 0.00000 -0.01166 -0.01240 1.87591 A47 1.90982 0.00034 0.00000 -0.02179 -0.02055 1.88928 A48 2.35002 -0.00063 0.00000 0.00883 0.00813 2.35814 A49 2.02332 0.00029 0.00000 0.01284 0.01216 2.03548 D1 -0.05085 0.00043 0.00000 -0.01874 -0.01835 -0.06920 D2 2.92186 -0.00035 0.00000 0.00072 0.00083 2.92270 D3 -2.98937 0.00079 0.00000 -0.02837 -0.02836 -3.01773 D4 -0.01666 0.00000 0.00000 -0.00891 -0.00918 -0.02583 D5 0.58939 0.00168 0.00000 -0.00765 -0.00802 0.58137 D6 -1.20278 0.00156 0.00000 0.05631 0.05628 -1.14651 D7 -2.94808 0.00086 0.00000 0.04461 0.04371 -2.90437 D8 -2.75638 0.00129 0.00000 0.00229 0.00229 -2.75408 D9 1.73463 0.00116 0.00000 0.06625 0.06660 1.80123 D10 -0.01066 0.00046 0.00000 0.05456 0.05403 0.04336 D11 -0.60519 -0.00203 0.00000 -0.03324 -0.03245 -0.63763 D12 1.20493 -0.00104 0.00000 0.03023 0.02991 1.23484 D13 2.94565 -0.00093 0.00000 0.03529 0.03401 2.97965 D14 2.70599 -0.00121 0.00000 -0.05240 -0.05136 2.65462 D15 -1.76709 -0.00023 0.00000 0.01108 0.01100 -1.75609 D16 -0.02636 -0.00011 0.00000 0.01614 0.01509 -0.01127 D17 0.70368 0.00174 0.00000 0.11909 0.11778 0.82146 D18 -1.38769 0.00073 0.00000 0.13254 0.13185 -1.25585 D19 2.87225 0.00073 0.00000 0.12399 0.12295 2.99520 D20 -1.03021 0.00202 0.00000 0.08259 0.08335 -0.94687 D21 -3.12159 0.00100 0.00000 0.09604 0.09741 -3.02418 D22 1.13836 0.00100 0.00000 0.08749 0.08851 1.22687 D23 -2.82542 0.00008 0.00000 0.04460 0.04328 -2.78215 D24 1.36639 -0.00093 0.00000 0.05806 0.05734 1.42373 D25 -0.65685 -0.00093 0.00000 0.04951 0.04845 -0.60840 D26 -0.94989 -0.00108 0.00000 0.06509 0.06467 -0.88522 D27 -2.87468 -0.00429 0.00000 0.01953 0.01817 -2.85651 D28 1.29607 -0.00257 0.00000 0.07577 0.07590 1.37197 D29 1.14561 0.00007 0.00000 0.03349 0.03281 1.17841 D30 -0.77919 -0.00315 0.00000 -0.01208 -0.01369 -0.79288 D31 -2.89162 -0.00142 0.00000 0.04416 0.04404 -2.84758 D32 -3.07906 0.00113 0.00000 0.07854 0.07834 -3.00072 D33 1.27933 -0.00208 0.00000 0.03297 0.03184 1.31118 D34 -0.83310 -0.00036 0.00000 0.08921 0.08957 -0.74353 D35 -0.18141 0.00098 0.00000 -0.14379 -0.14368 -0.32509 D36 -2.29054 0.00068 0.00000 -0.15003 -0.14966 -2.44020 D37 1.96036 0.00172 0.00000 -0.12008 -0.12017 1.84019 D38 1.88895 0.00079 0.00000 -0.16221 -0.16254 1.72641 D39 -0.22018 0.00050 0.00000 -0.16845 -0.16852 -0.38869 D40 -2.25247 0.00154 0.00000 -0.13850 -0.13902 -2.39149 D41 -2.34564 0.00019 0.00000 -0.15931 -0.15924 -2.50488 D42 1.82841 -0.00011 0.00000 -0.16555 -0.16521 1.66320 D43 -0.20388 0.00093 0.00000 -0.13560 -0.13572 -0.33960 D44 -0.44070 -0.00158 0.00000 0.09287 0.09239 -0.34831 D45 1.28902 -0.00373 0.00000 0.01212 0.01325 1.30227 D46 3.07675 -0.00051 0.00000 0.04717 0.04694 3.12369 D47 1.67689 -0.00034 0.00000 0.10775 0.10695 1.78384 D48 -2.87657 -0.00249 0.00000 0.02700 0.02781 -2.84877 D49 -1.08885 0.00073 0.00000 0.06204 0.06150 -1.02735 D50 -2.58879 -0.00050 0.00000 0.09211 0.09167 -2.49712 D51 -0.85908 -0.00264 0.00000 0.01136 0.01253 -0.84654 D52 0.92865 0.00057 0.00000 0.04640 0.04623 0.97488 D53 1.12828 0.00008 0.00000 0.06196 0.06269 1.19098 D54 3.04117 0.00310 0.00000 0.12684 0.12875 -3.11327 D55 -1.10889 0.00071 0.00000 0.10414 0.10495 -1.00394 D56 -1.00255 0.00037 0.00000 0.08067 0.08073 -0.92182 D57 0.91033 0.00340 0.00000 0.14555 0.14680 1.05712 D58 3.04346 0.00101 0.00000 0.12284 0.12300 -3.11673 D59 -3.04179 -0.00099 0.00000 0.05706 0.05693 -2.98486 D60 -1.12891 0.00204 0.00000 0.12194 0.12299 -1.00592 D61 1.00422 -0.00035 0.00000 0.09923 0.09919 1.10341 D62 -0.10308 -0.00061 0.00000 -0.07378 -0.07383 -0.17692 D63 1.72873 0.00224 0.00000 0.03155 0.03118 1.75991 D64 -1.88199 -0.00015 0.00000 -0.02238 -0.02246 -1.90445 D65 -1.91142 -0.00237 0.00000 -0.16118 -0.16143 -2.07285 D66 -0.07961 0.00048 0.00000 -0.05585 -0.05642 -0.13603 D67 2.59286 -0.00191 0.00000 -0.10978 -0.11006 2.48280 D68 1.73150 -0.00064 0.00000 -0.08244 -0.08270 1.64879 D69 -2.71987 0.00221 0.00000 0.02289 0.02231 -2.69757 D70 -0.04741 -0.00018 0.00000 -0.03104 -0.03133 -0.07874 D71 -1.83390 -0.00277 0.00000 -0.02243 -0.02345 -1.85734 D72 1.31598 -0.00208 0.00000 -0.00360 -0.00428 1.31170 D73 0.07213 0.00015 0.00000 0.04101 0.04135 0.11348 D74 -3.06117 0.00084 0.00000 0.05983 0.06052 -3.00066 D75 2.73801 -0.00108 0.00000 -0.04022 -0.04009 2.69791 D76 -0.39530 -0.00039 0.00000 -0.02140 -0.02092 -0.41622 D77 2.00896 0.00245 0.00000 0.08932 0.08982 2.09878 D78 -1.11822 0.00140 0.00000 0.06679 0.06777 -1.05045 D79 0.06298 -0.00084 0.00000 0.05260 0.05262 0.11560 D80 -3.06420 -0.00188 0.00000 0.03007 0.03057 -3.03363 D81 -2.64491 0.00140 0.00000 0.07753 0.07594 -2.56897 D82 0.51109 0.00035 0.00000 0.05500 0.05389 0.56498 D83 -0.01813 0.00106 0.00000 -0.02678 -0.02608 -0.04422 D84 3.11213 0.00187 0.00000 -0.00915 -0.00870 3.10343 D85 -0.03312 -0.00045 0.00000 -0.00614 -0.00526 -0.03838 D86 3.10191 -0.00101 0.00000 -0.02101 -0.02037 3.08154 Item Value Threshold Converged? Maximum Force 0.019967 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.517121 0.001800 NO RMS Displacement 0.095411 0.001200 NO Predicted change in Energy=-4.140270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518572 -2.419014 0.732300 2 6 0 0.639792 -2.391061 -0.659686 3 6 0 -0.162505 -1.485642 -1.377628 4 6 0 -1.542256 -1.267529 -0.855346 5 6 0 -1.568905 -1.028409 0.650186 6 6 0 -0.331051 -1.487142 1.336904 7 6 0 1.001636 0.152000 0.677236 8 6 0 0.914950 0.231784 -0.693261 9 6 0 0.001065 1.372546 -1.000902 10 8 0 -0.312788 2.039447 0.202379 11 6 0 0.314205 1.334202 1.254734 12 8 0 -0.496600 1.825964 -2.019236 13 8 0 0.204086 1.809356 2.373291 14 1 0 1.207759 -3.026559 1.337615 15 1 0 1.439594 -2.956514 -1.158767 16 1 0 0.007711 -1.322139 -2.454015 17 1 0 -2.118502 -2.208524 -1.083521 18 1 0 -2.049950 -0.425761 -1.395188 19 1 0 -2.446094 -1.564063 1.109480 20 1 0 -1.757136 0.061017 0.848044 21 1 0 -0.290439 -1.322045 2.424130 22 1 0 1.854903 -0.280228 1.193326 23 1 0 1.664306 -0.040243 -1.442075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397534 0.000000 3 C 2.405586 1.406735 0.000000 4 C 2.844916 2.462100 1.491330 0.000000 5 C 2.509599 2.907048 2.509792 1.524636 0.000000 6 C 1.398496 2.397077 2.719760 2.514201 1.488053 7 C 2.616581 2.895764 2.873945 3.291695 2.828741 8 C 3.035798 2.637453 2.139818 2.883067 3.092324 9 C 4.200920 3.832641 2.887545 3.061540 3.309907 10 O 4.566163 4.613021 3.865910 3.683268 3.345160 11 C 3.794908 4.201023 3.886914 3.829868 3.081154 12 O 5.159590 4.574174 3.389693 3.466661 4.052542 13 O 4.546522 5.199259 5.006076 4.789680 3.763708 14 H 1.100225 2.171556 3.409485 3.932664 3.489273 15 H 2.171019 1.099319 2.185883 3.440373 4.005118 16 H 3.408331 2.182141 1.101960 2.227358 3.494003 17 H 3.208687 2.796630 2.105939 1.126762 2.168057 18 H 3.885431 3.411463 2.164742 1.121498 2.185897 19 H 3.108448 3.651926 3.377371 2.182979 1.125761 20 H 3.367907 3.745824 3.144618 2.170886 1.123133 21 H 2.172585 3.393824 3.807426 3.510695 2.206258 22 H 2.563734 3.060354 3.483211 4.088094 3.546440 23 H 3.420404 2.681064 2.330358 3.483177 3.975887 6 7 8 9 10 6 C 0.000000 7 C 2.213143 0.000000 8 C 2.937481 1.375552 0.000000 9 C 3.708565 2.303697 1.493708 0.000000 10 O 3.704633 2.348544 2.361600 1.411080 0.000000 11 C 2.895356 1.484476 2.317521 2.277592 1.413486 12 O 4.718872 3.509676 2.508404 1.220763 2.239404 13 O 3.496765 2.501903 3.521051 3.408402 2.243427 14 H 2.176635 3.252972 3.850584 5.126099 5.409736 15 H 3.394497 3.636698 3.264535 4.564542 5.466551 16 H 3.809600 3.600792 2.517541 3.061520 4.296441 17 H 3.094161 4.290408 3.912701 4.162145 4.791596 18 H 3.397863 3.733755 3.117001 2.756090 3.412800 19 H 2.128626 3.875378 4.215633 4.366461 4.284753 20 H 2.160903 2.765552 3.089470 2.868795 2.533221 21 H 1.100439 2.625625 3.685848 4.367681 4.029430 22 H 2.501130 1.086846 2.169074 3.314063 3.325921 23 H 3.714524 2.228803 1.093734 2.226426 3.307300 11 12 13 14 15 11 C 0.000000 12 O 3.408536 0.000000 13 O 1.220273 4.448093 0.000000 14 H 4.452139 6.141683 5.046390 0.000000 15 H 5.049923 5.230808 6.059325 2.508102 0.000000 16 H 4.572188 3.217750 5.757405 4.326849 2.529652 17 H 4.892484 4.447834 5.786823 4.194650 3.636646 18 H 3.963431 2.805815 4.927257 4.984479 4.317120 19 H 4.005033 5.008161 4.472206 3.942281 4.709824 20 H 2.465126 3.595175 3.038003 4.308527 4.832377 21 H 2.964579 5.449400 3.170617 2.516044 4.301354 22 H 2.232466 4.504016 2.912709 2.825235 3.587105 23 H 3.314310 2.912964 4.484448 4.105264 2.938604 16 17 18 19 20 16 H 0.000000 17 H 2.680431 0.000000 18 H 2.481648 1.811099 0.000000 19 H 4.333380 2.309091 2.779573 0.000000 20 H 3.991416 3.002057 2.314041 1.784348 0.000000 21 H 4.887248 4.053551 4.299581 2.536479 2.558927 22 H 4.219099 4.968934 4.687160 4.489303 3.644516 23 H 2.326282 4.374887 3.734504 5.072263 4.118393 21 22 23 21 H 0.000000 22 H 2.683795 0.000000 23 H 4.517918 2.653160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177402 1.095977 -0.519484 2 6 0 2.333827 -0.247035 -0.872968 3 6 0 1.565070 -1.206909 -0.189917 4 6 0 1.330501 -0.954822 1.261116 5 6 0 0.890693 0.477250 1.544407 6 6 0 1.204974 1.415876 0.433321 7 6 0 -0.378828 0.761944 -0.967374 8 6 0 -0.268770 -0.601595 -1.111569 9 6 0 -1.321925 -1.212194 -0.246007 10 8 0 -2.133427 -0.182418 0.275694 11 6 0 -1.601553 1.047062 -0.175340 12 8 0 -1.613980 -2.351902 0.079617 13 8 0 -2.219436 2.054521 0.128493 14 1 0 2.670793 1.885558 -1.105676 15 1 0 2.931063 -0.523401 -1.753556 16 1 0 1.542662 -2.252685 -0.536567 17 1 0 2.314849 -1.140831 1.776920 18 1 0 0.589481 -1.683362 1.682868 19 1 0 1.391927 0.856139 2.478509 20 1 0 -0.207594 0.486935 1.779138 21 1 0 0.892611 2.460975 0.578796 22 1 0 -0.053119 1.466905 -1.727755 23 1 0 0.073718 -1.171169 -1.980213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278782 0.8533090 0.6596152 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7933173843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.017007 -0.019701 -0.000714 Ang= -2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.444712581099E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003331254 0.006349525 0.001297994 2 6 -0.004726085 0.004189508 -0.005958213 3 6 0.003867970 -0.013067865 0.006305890 4 6 0.001036252 0.001766820 0.001557779 5 6 -0.001564939 0.000560271 -0.002149306 6 6 0.005007725 -0.003111716 -0.004337243 7 6 0.014126079 0.000429218 0.034174619 8 6 -0.009682701 0.002236828 -0.039180358 9 6 -0.002851957 0.003784030 -0.002267213 10 8 -0.000357884 -0.000919351 0.000311586 11 6 -0.006227782 0.001070186 0.000669507 12 8 0.000918555 -0.000181464 0.002146990 13 8 -0.001058133 -0.000794909 -0.002150818 14 1 -0.000650361 0.000352470 -0.000135291 15 1 -0.000154926 0.000620973 -0.000060445 16 1 -0.001650933 -0.000051361 0.000816967 17 1 -0.001457990 0.001056988 -0.000642060 18 1 0.001092936 0.000811765 0.000757365 19 1 0.000667246 -0.001962012 -0.001562148 20 1 0.001687706 0.001513458 0.001303362 21 1 0.000361789 0.000568516 0.000548699 22 1 0.002054045 -0.004350234 0.007160262 23 1 0.002894644 -0.000871642 0.001392076 ------------------------------------------------------------------- Cartesian Forces: Max 0.039180358 RMS 0.007237414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029519585 RMS 0.003124794 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06552 -0.00585 0.00359 0.00618 0.00898 Eigenvalues --- 0.00995 0.01271 0.01456 0.01631 0.01849 Eigenvalues --- 0.02201 0.02602 0.02909 0.03034 0.03399 Eigenvalues --- 0.03638 0.03825 0.04048 0.04096 0.04210 Eigenvalues --- 0.04323 0.04466 0.05281 0.05555 0.07511 Eigenvalues --- 0.08350 0.08642 0.08888 0.09196 0.09596 Eigenvalues --- 0.09762 0.10589 0.11509 0.11984 0.13989 Eigenvalues --- 0.15045 0.15897 0.17855 0.18196 0.20640 Eigenvalues --- 0.30375 0.32300 0.33055 0.34694 0.35031 Eigenvalues --- 0.35584 0.35680 0.36628 0.37323 0.37586 Eigenvalues --- 0.37848 0.38193 0.39937 0.42611 0.43195 Eigenvalues --- 0.44281 0.47042 0.52829 0.56512 0.69144 Eigenvalues --- 0.70614 1.18228 1.18995 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 0.52787 0.50099 -0.17856 0.16757 -0.15939 D44 D11 D17 D64 D67 1 0.15312 0.15062 -0.14921 0.13930 0.12948 RFO step: Lambda0=2.057237795D-05 Lambda=-8.00652551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06813272 RMS(Int)= 0.00373243 Iteration 2 RMS(Cart)= 0.00387442 RMS(Int)= 0.00166140 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00166137 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64096 0.00479 0.00000 -0.00568 -0.00441 2.63655 R2 2.64277 -0.00461 0.00000 -0.00180 -0.00187 2.64091 R3 2.07912 -0.00068 0.00000 0.00102 0.00102 2.08014 R4 2.65834 -0.00708 0.00000 -0.02577 -0.02441 2.63394 R5 2.07741 -0.00040 0.00000 0.00061 0.00061 2.07802 R6 2.81821 -0.00112 0.00000 -0.00010 -0.00050 2.81770 R7 4.04367 0.00100 0.00000 -0.01199 -0.01329 4.03037 R8 2.08240 -0.00106 0.00000 -0.00499 -0.00499 2.07741 R9 2.88114 -0.00272 0.00000 -0.01671 -0.01746 2.86369 R10 2.12927 -0.00001 0.00000 0.00302 0.00302 2.13229 R11 2.11932 -0.00025 0.00000 -0.00208 -0.00208 2.11725 R12 2.81201 -0.00012 0.00000 -0.00030 -0.00069 2.81132 R13 2.12738 -0.00022 0.00000 -0.00116 -0.00116 2.12622 R14 2.12241 0.00141 0.00000 0.00503 0.00503 2.12745 R15 4.18223 -0.00442 0.00000 -0.00721 -0.00604 4.17619 R16 2.07953 0.00064 0.00000 0.00374 0.00374 2.08326 R17 2.59942 0.02952 0.00000 0.14538 0.14638 2.74579 R18 2.80525 0.00206 0.00000 -0.00449 -0.00386 2.80139 R19 2.05384 0.00674 0.00000 0.01621 0.01621 2.07005 R20 2.82270 0.00223 0.00000 -0.01326 -0.01298 2.80972 R21 2.06686 0.00125 0.00000 -0.00337 -0.00337 2.06349 R22 2.66655 0.00272 0.00000 -0.00424 -0.00569 2.66087 R23 2.30691 -0.00223 0.00000 -0.00112 -0.00112 2.30579 R24 2.67110 0.00296 0.00000 -0.00289 -0.00415 2.66695 R25 2.30598 -0.00219 0.00000 -0.00004 -0.00004 2.30594 A1 2.06006 0.00149 0.00000 0.01355 0.01137 2.07143 A2 2.09983 0.00002 0.00000 0.00634 0.00690 2.10673 A3 2.10675 -0.00116 0.00000 -0.01079 -0.01048 2.09627 A4 2.06206 0.00016 0.00000 -0.01155 -0.01183 2.05023 A5 2.10019 0.00038 0.00000 0.00543 0.00540 2.10559 A6 2.11099 -0.00040 0.00000 0.00790 0.00812 2.11910 A7 2.02980 0.00003 0.00000 0.00899 0.00909 2.03889 A8 1.63703 0.00163 0.00000 0.00103 0.00060 1.63763 A9 2.10124 0.00118 0.00000 0.00435 0.00445 2.10570 A10 1.80952 -0.00142 0.00000 -0.02345 -0.02487 1.78465 A11 2.05250 -0.00086 0.00000 -0.00473 -0.00490 2.04760 A12 1.68659 -0.00086 0.00000 0.00410 0.00539 1.69198 A13 1.96593 0.00121 0.00000 -0.01255 -0.01517 1.95076 A14 1.85469 0.00030 0.00000 -0.00544 -0.00487 1.84982 A15 1.93909 -0.00063 0.00000 0.01665 0.01762 1.95670 A16 1.89865 -0.00153 0.00000 -0.00135 -0.00041 1.89824 A17 1.92804 0.00047 0.00000 0.00530 0.00584 1.93388 A18 1.87322 0.00008 0.00000 -0.00307 -0.00344 1.86978 A19 1.97449 0.00140 0.00000 -0.00480 -0.00662 1.96787 A20 1.91970 -0.00273 0.00000 -0.01683 -0.01599 1.90370 A21 1.90606 0.00201 0.00000 0.02106 0.02133 1.92739 A22 1.88938 0.00056 0.00000 0.02195 0.02259 1.91197 A23 1.93600 -0.00251 0.00000 -0.02320 -0.02261 1.91339 A24 1.83286 0.00119 0.00000 0.00198 0.00188 1.83474 A25 2.10747 -0.00220 0.00000 0.01247 0.01127 2.11875 A26 1.56962 0.00123 0.00000 -0.01684 -0.01765 1.55197 A27 2.09981 0.00248 0.00000 0.01268 0.01369 2.11350 A28 1.70625 0.00130 0.00000 0.00108 0.00201 1.70827 A29 2.02684 -0.00027 0.00000 -0.01771 -0.01780 2.00904 A30 1.73265 -0.00264 0.00000 -0.00473 -0.00466 1.72799 A31 1.87757 -0.00390 0.00000 -0.08975 -0.09079 1.78678 A32 1.76707 0.00071 0.00000 -0.02724 -0.03125 1.73582 A33 1.60748 0.00017 0.00000 -0.03385 -0.02821 1.57927 A34 1.88833 -0.00374 0.00000 -0.02934 -0.03182 1.85651 A35 2.14796 0.00354 0.00000 0.09486 0.08953 2.23749 A36 2.08925 0.00214 0.00000 0.02398 0.01914 2.10839 A37 1.87951 -0.00264 0.00000 0.03738 0.03381 1.91332 A38 1.81215 0.00232 0.00000 0.06993 0.06975 1.88190 A39 1.49713 0.00187 0.00000 0.04248 0.04590 1.54303 A40 1.86299 -0.00193 0.00000 -0.00753 -0.00881 1.85418 A41 2.24531 -0.00114 0.00000 -0.08150 -0.08411 2.16120 A42 2.05796 0.00254 0.00000 0.01359 0.00542 2.06338 A43 1.89800 -0.00082 0.00000 0.00909 0.00971 1.90771 A44 2.35306 0.00111 0.00000 -0.00043 -0.00075 2.35231 A45 2.03210 -0.00028 0.00000 -0.00864 -0.00895 2.02315 A46 1.87591 0.00664 0.00000 0.01949 0.01821 1.89412 A47 1.88928 0.00020 0.00000 0.01878 0.01985 1.90912 A48 2.35814 0.00081 0.00000 -0.00188 -0.00248 2.35566 A49 2.03548 -0.00100 0.00000 -0.01652 -0.01711 2.01837 D1 -0.06920 0.00004 0.00000 -0.01633 -0.01685 -0.08605 D2 2.92270 0.00103 0.00000 -0.00235 -0.00303 2.91967 D3 -3.01773 -0.00188 0.00000 -0.06758 -0.06825 -3.08599 D4 -0.02583 -0.00089 0.00000 -0.05361 -0.05443 -0.08026 D5 0.58137 -0.00216 0.00000 -0.05962 -0.05976 0.52161 D6 -1.14651 -0.00422 0.00000 -0.05190 -0.05232 -1.19883 D7 -2.90437 -0.00215 0.00000 -0.03777 -0.03760 -2.94197 D8 -2.75408 -0.00010 0.00000 -0.00616 -0.00669 -2.76077 D9 1.80123 -0.00216 0.00000 0.00156 0.00075 1.80198 D10 0.04336 -0.00009 0.00000 0.01569 0.01548 0.05884 D11 -0.63763 0.00176 0.00000 0.01517 0.01537 -0.62227 D12 1.23484 0.00103 0.00000 -0.00895 -0.01065 1.22419 D13 2.97965 0.00121 0.00000 -0.00278 -0.00319 2.97647 D14 2.65462 0.00069 0.00000 0.00134 0.00169 2.65631 D15 -1.75609 -0.00004 0.00000 -0.02278 -0.02433 -1.78042 D16 -0.01127 0.00014 0.00000 -0.01660 -0.01686 -0.02814 D17 0.82146 -0.00201 0.00000 0.05983 0.05977 0.88123 D18 -1.25585 -0.00101 0.00000 0.07204 0.07170 -1.18415 D19 2.99520 -0.00096 0.00000 0.07021 0.06950 3.06470 D20 -0.94687 -0.00313 0.00000 0.06848 0.06984 -0.87703 D21 -3.02418 -0.00214 0.00000 0.08069 0.08176 -2.94242 D22 1.22687 -0.00209 0.00000 0.07885 0.07956 1.30643 D23 -2.78215 -0.00091 0.00000 0.07968 0.08017 -2.70198 D24 1.42373 0.00008 0.00000 0.09189 0.09209 1.51582 D25 -0.60840 0.00014 0.00000 0.09006 0.08989 -0.51851 D26 -0.88522 0.00071 0.00000 0.08505 0.08625 -0.79897 D27 -2.85651 0.00289 0.00000 0.04697 0.04615 -2.81036 D28 1.37197 -0.00028 0.00000 0.01958 0.02024 1.39222 D29 1.17841 0.00096 0.00000 0.08997 0.09096 1.26937 D30 -0.79288 0.00314 0.00000 0.05190 0.05086 -0.74202 D31 -2.84758 -0.00003 0.00000 0.02451 0.02495 -2.82262 D32 -3.00072 -0.00066 0.00000 0.07983 0.08079 -2.91993 D33 1.31118 0.00153 0.00000 0.04176 0.04069 1.35187 D34 -0.74353 -0.00165 0.00000 0.01437 0.01479 -0.72874 D35 -0.32509 0.00070 0.00000 -0.11397 -0.11379 -0.43888 D36 -2.44020 0.00099 0.00000 -0.12676 -0.12677 -2.56697 D37 1.84019 -0.00006 0.00000 -0.13168 -0.13195 1.70824 D38 1.72641 0.00081 0.00000 -0.12912 -0.12900 1.59741 D39 -0.38869 0.00111 0.00000 -0.14191 -0.14199 -0.53069 D40 -2.39149 0.00005 0.00000 -0.14683 -0.14717 -2.53866 D41 -2.50488 0.00027 0.00000 -0.13058 -0.13005 -2.63493 D42 1.66320 0.00056 0.00000 -0.14338 -0.14304 1.52016 D43 -0.33960 -0.00049 0.00000 -0.14829 -0.14822 -0.48782 D44 -0.34831 0.00156 0.00000 0.12975 0.12959 -0.21871 D45 1.30227 0.00339 0.00000 0.11286 0.11201 1.41429 D46 3.12369 0.00100 0.00000 0.10332 0.10310 -3.05639 D47 1.78384 -0.00060 0.00000 0.12082 0.12087 1.90471 D48 -2.84877 0.00124 0.00000 0.10393 0.10329 -2.74547 D49 -1.02735 -0.00115 0.00000 0.09439 0.09438 -0.93297 D50 -2.49712 -0.00020 0.00000 0.12326 0.12350 -2.37362 D51 -0.84654 0.00163 0.00000 0.10637 0.10592 -0.74062 D52 0.97488 -0.00076 0.00000 0.09683 0.09701 1.07189 D53 1.19098 -0.00086 0.00000 0.08317 0.08062 1.27160 D54 -3.11327 -0.00607 0.00000 0.00721 0.00778 -3.10549 D55 -1.00394 -0.00370 0.00000 0.01898 0.01675 -0.98719 D56 -0.92182 0.00107 0.00000 0.07313 0.07180 -0.85002 D57 1.05712 -0.00414 0.00000 -0.00283 -0.00104 1.05608 D58 -3.11673 -0.00177 0.00000 0.00893 0.00792 -3.10881 D59 -2.98486 0.00165 0.00000 0.09244 0.09093 -2.89394 D60 -1.00592 -0.00356 0.00000 0.01648 0.01809 -0.98783 D61 1.10341 -0.00119 0.00000 0.02825 0.02706 1.13047 D62 -0.17692 -0.00078 0.00000 -0.10604 -0.10485 -0.28177 D63 1.75991 -0.00019 0.00000 -0.01317 -0.01268 1.74723 D64 -1.90445 -0.00054 0.00000 -0.15921 -0.15303 -2.05748 D65 -2.07285 0.00184 0.00000 -0.02114 -0.02181 -2.09467 D66 -0.13603 0.00243 0.00000 0.07174 0.07036 -0.06567 D67 2.48280 0.00208 0.00000 -0.07431 -0.06999 2.41281 D68 1.64879 -0.00175 0.00000 -0.17045 -0.17503 1.47376 D69 -2.69757 -0.00115 0.00000 -0.07757 -0.08286 -2.78043 D70 -0.07874 -0.00150 0.00000 -0.22362 -0.22321 -0.30195 D71 -1.85734 0.00258 0.00000 0.04163 0.04231 -1.81503 D72 1.31170 0.00208 0.00000 0.02303 0.02366 1.33536 D73 0.11348 -0.00276 0.00000 -0.08049 -0.07875 0.03473 D74 -3.00066 -0.00326 0.00000 -0.09909 -0.09741 -3.09806 D75 2.69791 0.00132 0.00000 0.09143 0.08994 2.78786 D76 -0.41622 0.00083 0.00000 0.07283 0.07128 -0.34494 D77 2.09878 -0.00437 0.00000 0.02959 0.02756 2.12634 D78 -1.05045 -0.00290 0.00000 0.03235 0.03032 -1.02013 D79 0.11560 -0.00166 0.00000 -0.03968 -0.03929 0.07631 D80 -3.03363 -0.00018 0.00000 -0.03693 -0.03653 -3.07016 D81 -2.56897 -0.00025 0.00000 0.12054 0.12286 -2.44611 D82 0.56498 0.00122 0.00000 0.12329 0.12562 0.69060 D83 -0.04422 -0.00042 0.00000 -0.01208 -0.01121 -0.05542 D84 3.10343 -0.00160 0.00000 -0.01429 -0.01341 3.09002 D85 -0.03838 0.00118 0.00000 0.05041 0.05143 0.01305 D86 3.08154 0.00160 0.00000 0.06523 0.06620 -3.13545 Item Value Threshold Converged? Maximum Force 0.029520 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.344176 0.001800 NO RMS Displacement 0.068641 0.001200 NO Predicted change in Energy=-6.439595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525404 -2.390684 0.720116 2 6 0 0.659381 -2.394772 -0.668630 3 6 0 -0.159896 -1.533224 -1.396129 4 6 0 -1.541955 -1.321621 -0.878045 5 6 0 -1.541340 -0.960669 0.593738 6 6 0 -0.335939 -1.460468 1.308173 7 6 0 1.058511 0.146301 0.710128 8 6 0 0.848585 0.222381 -0.725623 9 6 0 -0.054966 1.381111 -0.952844 10 8 0 -0.292535 2.033374 0.272217 11 6 0 0.354358 1.311033 1.297637 12 8 0 -0.603418 1.864687 -1.929663 13 8 0 0.226155 1.763092 2.423790 14 1 0 1.181189 -3.011142 1.349922 15 1 0 1.470085 -2.959141 -1.151807 16 1 0 0.004836 -1.378417 -2.471954 17 1 0 -2.077438 -2.306012 -1.010059 18 1 0 -2.103706 -0.557729 -1.474871 19 1 0 -2.466484 -1.381933 1.076025 20 1 0 -1.623502 0.154432 0.724942 21 1 0 -0.334999 -1.293082 2.397806 22 1 0 1.873667 -0.347312 1.250329 23 1 0 1.626359 0.021239 -1.465199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.383981 1.393820 0.000000 4 C 2.823294 2.457924 1.491065 0.000000 5 C 2.516415 2.914344 2.489132 1.515399 0.000000 6 C 1.397507 2.402361 2.711002 2.500660 1.487685 7 C 2.592411 2.918447 2.956625 3.382235 2.828101 8 C 3.003784 2.624603 2.132782 2.849888 2.975242 9 C 4.166781 3.853358 2.949722 3.085692 3.175714 10 O 4.521276 4.625994 3.939745 3.760339 3.259936 11 C 3.750400 4.206215 3.951029 3.906465 3.041345 12 O 5.138458 4.618209 3.468020 3.484151 3.902549 13 O 4.499546 5.199864 5.060287 4.852194 3.727198 14 H 1.100762 2.174109 3.394635 3.903054 3.491191 15 H 2.172478 1.099642 2.179397 3.439303 4.013664 16 H 3.388950 2.171033 1.099319 2.221786 3.458850 17 H 3.126573 2.759462 2.103145 1.128359 2.160906 18 H 3.884573 3.414587 2.176279 1.120400 2.181228 19 H 3.177364 3.720308 3.384491 2.162587 1.125146 20 H 3.330982 3.694867 3.080466 2.180586 1.125796 21 H 2.181667 3.406691 3.805558 3.491241 2.195546 22 H 2.504857 3.057612 3.541963 4.140740 3.531231 23 H 3.435852 2.721522 2.368930 3.490879 3.903548 6 7 8 9 10 6 C 0.000000 7 C 2.209945 0.000000 8 C 2.893338 1.453010 0.000000 9 C 3.642213 2.351609 1.486839 0.000000 10 O 3.644451 2.361808 2.361681 1.408070 0.000000 11 C 2.856194 1.482431 2.350108 2.288476 1.411288 12 O 4.648847 3.561370 2.501038 1.220172 2.230107 13 O 3.457151 2.498693 3.560901 3.409779 2.229654 14 H 2.169795 3.223946 3.856706 5.111037 5.364742 15 H 3.399889 3.644169 3.269554 4.604689 5.482690 16 H 3.796343 3.682477 2.514784 3.150598 4.388533 17 H 3.020258 4.336711 3.877536 4.205775 4.864194 18 H 3.418372 3.907620 3.144196 2.868615 3.611990 19 H 2.144593 3.859400 4.099932 4.191198 4.127527 20 H 2.146131 2.682067 2.867050 2.603846 2.346669 21 H 1.102416 2.619533 3.667876 4.296113 3.947815 22 H 2.474838 1.095422 2.297766 3.400153 3.364045 23 H 3.706435 2.251697 1.091954 2.222300 3.278637 11 12 13 14 15 11 C 0.000000 12 O 3.411647 0.000000 13 O 1.220251 4.432952 0.000000 14 H 4.400861 6.141189 4.985839 0.000000 15 H 5.047674 5.307899 6.052416 2.518891 0.000000 16 H 4.643827 3.343916 5.821200 4.319298 2.527535 17 H 4.931745 4.518090 5.801333 4.084773 3.609930 18 H 4.149838 2.885447 5.100394 4.978878 4.317770 19 H 3.906191 4.800595 4.354074 4.004355 4.790344 20 H 2.361702 3.318504 2.982466 4.275249 4.773553 21 H 2.909811 5.363818 3.107373 2.519646 4.316693 22 H 2.249588 4.597960 2.923202 2.754166 3.571385 23 H 3.303759 2.930176 4.485405 4.161540 3.000884 16 17 18 19 20 16 H 0.000000 17 H 2.708031 0.000000 18 H 2.472580 1.809208 0.000000 19 H 4.323839 2.314524 2.705177 0.000000 20 H 3.901443 3.044679 2.361556 1.787259 0.000000 21 H 4.882349 3.959251 4.320497 2.509628 2.560081 22 H 4.290815 4.955511 4.826021 4.465168 3.571830 23 H 2.366840 4.397882 3.774743 5.017776 3.921232 21 22 23 21 H 0.000000 22 H 2.662590 0.000000 23 H 4.527381 2.751560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097486 1.207273 -0.442826 2 6 0 2.359850 -0.092895 -0.875621 3 6 0 1.679961 -1.131189 -0.241247 4 6 0 1.421209 -0.972905 1.218639 5 6 0 0.788349 0.367132 1.535221 6 6 0 1.102591 1.406414 0.518191 7 6 0 -0.408360 0.824798 -0.986005 8 6 0 -0.204079 -0.609720 -1.094021 9 6 0 -1.267445 -1.244213 -0.271001 10 8 0 -2.131372 -0.247607 0.222016 11 6 0 -1.638633 1.012143 -0.180441 12 8 0 -1.538424 -2.390379 0.047893 13 8 0 -2.291087 1.976027 0.185950 14 1 0 2.564837 2.070546 -0.940842 15 1 0 2.977595 -0.272801 -1.767383 16 1 0 1.726112 -2.155650 -0.637292 17 1 0 2.430414 -1.025267 1.720594 18 1 0 0.803662 -1.811944 1.630880 19 1 0 1.141892 0.710988 2.546520 20 1 0 -0.327977 0.260814 1.634861 21 1 0 0.732018 2.417800 0.752912 22 1 0 -0.053940 1.612160 -1.660095 23 1 0 0.106880 -1.112014 -2.012371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363062 0.8542473 0.6594516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1078362277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.020552 0.004635 -0.020668 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.428012098551E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001698548 -0.003630570 0.001376020 2 6 0.004555201 -0.006613757 0.006905332 3 6 -0.000777770 0.011452278 -0.002730776 4 6 -0.000663938 -0.001094412 -0.002049078 5 6 -0.004500387 0.000287842 0.002448228 6 6 0.006118347 0.006328063 -0.000457725 7 6 -0.013825971 -0.002429428 -0.028795119 8 6 0.010128504 -0.004508639 0.031262757 9 6 0.000553634 -0.001439144 0.002665514 10 8 -0.001533173 0.000293451 0.001079836 11 6 0.001094261 -0.001040963 -0.003515288 12 8 -0.000160804 0.000454687 -0.000988725 13 8 -0.000113278 0.000013942 0.001665550 14 1 0.000666973 0.001172705 -0.000668730 15 1 -0.000320418 0.000345105 0.000201299 16 1 -0.001138585 -0.000309410 -0.001694732 17 1 -0.001911039 0.001328132 -0.000780478 18 1 0.002103547 0.001571353 0.000301165 19 1 0.001015255 -0.002027918 0.000612357 20 1 -0.001694655 -0.000656125 -0.000666824 21 1 0.001506444 -0.001133525 -0.000106935 22 1 -0.000776591 0.003810569 -0.005333697 23 1 0.001372989 -0.002174235 -0.000729950 ------------------------------------------------------------------- Cartesian Forces: Max 0.031262757 RMS 0.006162971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027731902 RMS 0.002828059 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 -0.00069 0.00364 0.00592 0.00903 Eigenvalues --- 0.00994 0.01267 0.01449 0.01645 0.01852 Eigenvalues --- 0.02206 0.02602 0.02896 0.03053 0.03408 Eigenvalues --- 0.03656 0.03844 0.04040 0.04091 0.04249 Eigenvalues --- 0.04325 0.04456 0.05278 0.05534 0.07516 Eigenvalues --- 0.08384 0.08649 0.08885 0.09383 0.09617 Eigenvalues --- 0.09804 0.10587 0.11506 0.12002 0.13947 Eigenvalues --- 0.15039 0.15708 0.17825 0.18209 0.21822 Eigenvalues --- 0.30365 0.32706 0.33095 0.34821 0.35444 Eigenvalues --- 0.35589 0.35873 0.36639 0.37377 0.37584 Eigenvalues --- 0.37863 0.38192 0.39882 0.42638 0.43181 Eigenvalues --- 0.44308 0.46799 0.52861 0.56486 0.69084 Eigenvalues --- 0.70959 1.18230 1.18995 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 0.52515 0.50352 -0.17909 0.16803 -0.15878 D17 D11 D44 D64 D67 1 -0.15350 0.14942 0.14642 0.14427 0.13022 RFO step: Lambda0=7.057994423D-05 Lambda=-6.50107641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09586577 RMS(Int)= 0.00630112 Iteration 2 RMS(Cart)= 0.00664567 RMS(Int)= 0.00116880 Iteration 3 RMS(Cart)= 0.00004877 RMS(Int)= 0.00116774 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 -0.00420 0.00000 0.00056 0.00167 2.63821 R2 2.64091 -0.00067 0.00000 -0.00214 -0.00185 2.63905 R3 2.08014 -0.00065 0.00000 -0.00127 -0.00127 2.07887 R4 2.63394 0.00743 0.00000 0.00204 0.00282 2.63676 R5 2.07802 -0.00050 0.00000 -0.00020 -0.00020 2.07782 R6 2.81770 0.00158 0.00000 -0.00102 -0.00127 2.81643 R7 4.03037 -0.00318 0.00000 0.04488 0.04464 4.07501 R8 2.07741 0.00144 0.00000 0.00318 0.00318 2.08059 R9 2.86369 0.00142 0.00000 0.00889 0.00824 2.87193 R10 2.13229 -0.00016 0.00000 -0.00202 -0.00202 2.13027 R11 2.11725 -0.00014 0.00000 0.00321 0.00321 2.12046 R12 2.81132 0.00259 0.00000 0.00219 0.00193 2.81325 R13 2.12622 0.00019 0.00000 0.00110 0.00110 2.12732 R14 2.12745 -0.00060 0.00000 -0.00255 -0.00255 2.12489 R15 4.17619 -0.00247 0.00000 -0.04486 -0.04488 4.13131 R16 2.08326 -0.00028 0.00000 -0.00034 -0.00034 2.08292 R17 2.74579 -0.02773 0.00000 -0.05525 -0.05517 2.69062 R18 2.80139 -0.00062 0.00000 0.00613 0.00618 2.80757 R19 2.07005 -0.00493 0.00000 -0.00472 -0.00472 2.06533 R20 2.80972 0.00089 0.00000 0.00124 0.00154 2.81126 R21 2.06349 0.00187 0.00000 0.00086 0.00086 2.06436 R22 2.66087 -0.00241 0.00000 0.00252 0.00211 2.66298 R23 2.30579 0.00104 0.00000 0.00070 0.00070 2.30649 R24 2.66695 -0.00363 0.00000 -0.00042 -0.00098 2.66597 R25 2.30594 0.00155 0.00000 0.00021 0.00021 2.30615 A1 2.07143 -0.00034 0.00000 -0.00381 -0.00572 2.06571 A2 2.10673 -0.00054 0.00000 -0.00463 -0.00382 2.10292 A3 2.09627 0.00062 0.00000 0.00516 0.00589 2.10216 A4 2.05023 -0.00091 0.00000 0.00884 0.00754 2.05777 A5 2.10559 0.00034 0.00000 -0.00390 -0.00337 2.10222 A6 2.11910 0.00032 0.00000 -0.00679 -0.00614 2.11296 A7 2.03889 0.00056 0.00000 0.02289 0.02159 2.06048 A8 1.63763 -0.00078 0.00000 -0.01021 -0.01003 1.62760 A9 2.10570 -0.00003 0.00000 -0.00164 -0.00127 2.10443 A10 1.78465 -0.00043 0.00000 -0.01385 -0.01518 1.76947 A11 2.04760 -0.00065 0.00000 -0.01078 -0.01000 2.03761 A12 1.69198 0.00147 0.00000 0.00078 0.00165 1.69363 A13 1.95076 -0.00156 0.00000 0.02631 0.02030 1.97106 A14 1.84982 0.00061 0.00000 0.00641 0.00778 1.85760 A15 1.95670 0.00041 0.00000 -0.02057 -0.01845 1.93826 A16 1.89824 0.00091 0.00000 0.00041 0.00194 1.90017 A17 1.93388 -0.00003 0.00000 -0.00937 -0.00754 1.92634 A18 1.86978 -0.00022 0.00000 -0.00315 -0.00404 1.86574 A19 1.96787 -0.00099 0.00000 0.01712 0.01164 1.97950 A20 1.90370 0.00183 0.00000 -0.00030 0.00178 1.90548 A21 1.92739 -0.00146 0.00000 -0.00884 -0.00761 1.91979 A22 1.91197 -0.00005 0.00000 -0.02276 -0.02100 1.89097 A23 1.91339 0.00070 0.00000 0.00586 0.00750 1.92089 A24 1.83474 0.00006 0.00000 0.00790 0.00708 1.84182 A25 2.11875 0.00234 0.00000 -0.00908 -0.01134 2.10741 A26 1.55197 0.00088 0.00000 0.03396 0.03369 1.58566 A27 2.11350 -0.00273 0.00000 -0.00917 -0.00854 2.10496 A28 1.70827 -0.00294 0.00000 0.01979 0.01901 1.72728 A29 2.00904 0.00035 0.00000 0.00514 0.00583 2.01487 A30 1.72799 0.00218 0.00000 -0.01301 -0.01208 1.71591 A31 1.78678 0.00399 0.00000 0.05418 0.05121 1.83799 A32 1.73582 -0.00299 0.00000 0.00584 0.00629 1.74211 A33 1.57927 -0.00027 0.00000 0.00207 0.00419 1.58346 A34 1.85651 0.00331 0.00000 0.00778 0.00798 1.86449 A35 2.23749 -0.00335 0.00000 -0.03017 -0.03100 2.20649 A36 2.10839 -0.00043 0.00000 -0.00412 -0.00542 2.10297 A37 1.91332 0.00281 0.00000 -0.01252 -0.01632 1.89699 A38 1.88190 -0.00444 0.00000 -0.07367 -0.07264 1.80926 A39 1.54303 0.00017 0.00000 -0.00855 -0.00633 1.53671 A40 1.85418 0.00129 0.00000 0.00902 0.00817 1.86236 A41 2.16120 -0.00086 0.00000 0.03140 0.03057 2.19177 A42 2.06338 0.00025 0.00000 0.02102 0.01820 2.08158 A43 1.90771 0.00115 0.00000 -0.00372 -0.00317 1.90454 A44 2.35231 -0.00079 0.00000 0.00144 0.00117 2.35348 A45 2.02315 -0.00037 0.00000 0.00228 0.00201 2.02516 A46 1.89412 -0.00661 0.00000 -0.00658 -0.00704 1.88708 A47 1.90912 0.00085 0.00000 -0.00502 -0.00491 1.90421 A48 2.35566 -0.00103 0.00000 -0.00122 -0.00128 2.35438 A49 2.01837 0.00018 0.00000 0.00622 0.00617 2.02454 D1 -0.08605 0.00075 0.00000 0.03000 0.02977 -0.05628 D2 2.91967 -0.00119 0.00000 0.01442 0.01402 2.93369 D3 -3.08599 0.00272 0.00000 0.05601 0.05592 -3.03007 D4 -0.08026 0.00079 0.00000 0.04043 0.04017 -0.04009 D5 0.52161 0.00157 0.00000 0.04937 0.04861 0.57022 D6 -1.19883 0.00431 0.00000 0.00594 0.00689 -1.19194 D7 -2.94197 0.00146 0.00000 0.00128 0.00147 -2.94049 D8 -2.76077 -0.00049 0.00000 0.02271 0.02167 -2.73911 D9 1.80198 0.00225 0.00000 -0.02072 -0.02006 1.78192 D10 0.05884 -0.00060 0.00000 -0.02538 -0.02547 0.03337 D11 -0.62227 -0.00190 0.00000 0.00839 0.00899 -0.61328 D12 1.22419 -0.00269 0.00000 -0.00810 -0.00953 1.21466 D13 2.97647 -0.00144 0.00000 -0.01375 -0.01396 2.96251 D14 2.65631 0.00005 0.00000 0.02385 0.02460 2.68091 D15 -1.78042 -0.00074 0.00000 0.00736 0.00609 -1.77433 D16 -0.02814 0.00051 0.00000 0.00171 0.00166 -0.02648 D17 0.88123 0.00025 0.00000 -0.13030 -0.13049 0.75074 D18 -1.18415 -0.00037 0.00000 -0.14893 -0.14909 -1.33325 D19 3.06470 -0.00069 0.00000 -0.13822 -0.13923 2.92547 D20 -0.87703 0.00122 0.00000 -0.11797 -0.11682 -0.99385 D21 -2.94242 0.00059 0.00000 -0.13660 -0.13542 -3.07784 D22 1.30643 0.00027 0.00000 -0.12588 -0.12556 1.18087 D23 -2.70198 -0.00004 0.00000 -0.10685 -0.10650 -2.80848 D24 1.51582 -0.00066 0.00000 -0.12548 -0.12510 1.39072 D25 -0.51851 -0.00098 0.00000 -0.11477 -0.11523 -0.63375 D26 -0.79897 -0.00036 0.00000 -0.10483 -0.10377 -0.90274 D27 -2.81036 -0.00093 0.00000 -0.06875 -0.06872 -2.87908 D28 1.39222 -0.00060 0.00000 -0.07712 -0.07686 1.31536 D29 1.26937 -0.00008 0.00000 -0.08657 -0.08693 1.18244 D30 -0.74202 -0.00065 0.00000 -0.05049 -0.05188 -0.79390 D31 -2.82262 -0.00032 0.00000 -0.05886 -0.06002 -2.88264 D32 -2.91993 -0.00041 0.00000 -0.10140 -0.10090 -3.02083 D33 1.35187 -0.00098 0.00000 -0.06531 -0.06585 1.28602 D34 -0.72874 -0.00065 0.00000 -0.07369 -0.07399 -0.80273 D35 -0.43888 0.00140 0.00000 0.19161 0.19196 -0.24692 D36 -2.56697 0.00082 0.00000 0.20937 0.20972 -2.35725 D37 1.70824 0.00051 0.00000 0.20494 0.20442 1.91266 D38 1.59741 0.00180 0.00000 0.21498 0.21490 1.81231 D39 -0.53069 0.00122 0.00000 0.23274 0.23266 -0.29802 D40 -2.53866 0.00091 0.00000 0.22831 0.22736 -2.31130 D41 -2.63493 0.00207 0.00000 0.20596 0.20680 -2.42813 D42 1.52016 0.00149 0.00000 0.22371 0.22456 1.74472 D43 -0.48782 0.00118 0.00000 0.21929 0.21926 -0.26855 D44 -0.21871 -0.00238 0.00000 -0.16502 -0.16497 -0.38368 D45 1.41429 -0.00275 0.00000 -0.11412 -0.11559 1.29870 D46 -3.05639 -0.00171 0.00000 -0.11732 -0.11783 3.10896 D47 1.90471 -0.00075 0.00000 -0.17003 -0.16990 1.73481 D48 -2.74547 -0.00111 0.00000 -0.11912 -0.12051 -2.86599 D49 -0.93297 -0.00008 0.00000 -0.12233 -0.12276 -1.05573 D50 -2.37362 -0.00031 0.00000 -0.16998 -0.16904 -2.54266 D51 -0.74062 -0.00068 0.00000 -0.11908 -0.11966 -0.86027 D52 1.07189 0.00036 0.00000 -0.12229 -0.12190 0.94999 D53 1.27160 -0.00005 0.00000 -0.09856 -0.09939 1.17220 D54 -3.10549 0.00358 0.00000 -0.07497 -0.07504 3.10266 D55 -0.98719 0.00275 0.00000 -0.07811 -0.07900 -1.06618 D56 -0.85002 -0.00237 0.00000 -0.09574 -0.09537 -0.94539 D57 1.05608 0.00126 0.00000 -0.07215 -0.07102 0.98506 D58 -3.10881 0.00044 0.00000 -0.07529 -0.07497 3.09941 D59 -2.89394 -0.00251 0.00000 -0.10293 -0.10320 -2.99713 D60 -0.98783 0.00112 0.00000 -0.07934 -0.07884 -1.06668 D61 1.13047 0.00030 0.00000 -0.08248 -0.08280 1.04767 D62 -0.28177 0.00159 0.00000 0.12119 0.12174 -0.16003 D63 1.74723 -0.00152 0.00000 0.03334 0.03381 1.78104 D64 -2.05748 -0.00033 0.00000 0.12604 0.12758 -1.92990 D65 -2.09467 0.00242 0.00000 0.09321 0.09310 -2.00157 D66 -0.06567 -0.00069 0.00000 0.00536 0.00517 -0.06050 D67 2.41281 0.00050 0.00000 0.09806 0.09894 2.51175 D68 1.47376 0.00335 0.00000 0.15836 0.15708 1.63084 D69 -2.78043 0.00024 0.00000 0.07050 0.06915 -2.71128 D70 -0.30195 0.00142 0.00000 0.16320 0.16292 -0.13903 D71 -1.81503 -0.00272 0.00000 -0.05057 -0.04820 -1.86323 D72 1.33536 -0.00263 0.00000 -0.04662 -0.04472 1.29065 D73 0.03473 0.00135 0.00000 0.01166 0.01154 0.04627 D74 -3.09806 0.00144 0.00000 0.01561 0.01502 -3.08305 D75 2.78786 -0.00045 0.00000 -0.05567 -0.05575 2.73211 D76 -0.34494 -0.00036 0.00000 -0.05172 -0.05227 -0.39721 D77 2.12634 0.00178 0.00000 -0.06724 -0.06915 2.05718 D78 -1.02013 0.00153 0.00000 -0.06767 -0.06922 -1.08936 D79 0.07631 0.00006 0.00000 -0.02085 -0.02035 0.05596 D80 -3.07016 -0.00020 0.00000 -0.02128 -0.02042 -3.09058 D81 -2.44611 -0.00052 0.00000 -0.11239 -0.11293 -2.55904 D82 0.69060 -0.00077 0.00000 -0.11282 -0.11300 0.57760 D83 -0.05542 0.00111 0.00000 0.02918 0.02835 -0.02707 D84 3.09002 0.00132 0.00000 0.02952 0.02841 3.11843 D85 0.01305 -0.00127 0.00000 -0.02484 -0.02421 -0.01116 D86 -3.13545 -0.00135 0.00000 -0.02796 -0.02699 3.12075 Item Value Threshold Converged? Maximum Force 0.027732 0.000450 NO RMS Force 0.002828 0.000300 NO Maximum Displacement 0.403815 0.001800 NO RMS Displacement 0.096891 0.001200 NO Predicted change in Energy=-6.041260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548421 -2.405699 0.713013 2 6 0 0.630091 -2.405378 -0.680679 3 6 0 -0.183702 -1.515167 -1.382220 4 6 0 -1.541355 -1.228773 -0.838144 5 6 0 -1.544779 -1.024138 0.667773 6 6 0 -0.288344 -1.472352 1.328623 7 6 0 1.024502 0.162144 0.708695 8 6 0 0.917359 0.212867 -0.710176 9 6 0 0.014624 1.351120 -1.030429 10 8 0 -0.344465 2.005893 0.164618 11 6 0 0.257360 1.318429 1.239549 12 8 0 -0.452948 1.816248 -2.057445 13 8 0 0.056875 1.782161 2.350423 14 1 0 1.242710 -3.012810 1.312657 15 1 0 1.413260 -2.982502 -1.193079 16 1 0 -0.038867 -1.355870 -2.461965 17 1 0 -2.179624 -2.124330 -1.085878 18 1 0 -2.004105 -0.345873 -1.353364 19 1 0 -2.404538 -1.595623 1.116648 20 1 0 -1.743000 0.056189 0.908557 21 1 0 -0.242075 -1.309605 2.417795 22 1 0 1.850768 -0.265499 1.282181 23 1 0 1.704184 -0.059990 -1.417154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396083 0.000000 3 C 2.391454 1.395311 0.000000 4 C 2.856293 2.474747 1.490390 0.000000 5 C 2.508434 2.907955 2.509205 1.519761 0.000000 6 C 1.396527 2.398198 2.713199 2.514805 1.488706 7 C 2.611606 2.945859 2.940247 3.303178 2.830219 8 C 3.003077 2.634122 2.156405 2.853065 3.080754 9 C 4.175910 3.822617 2.894597 3.018923 3.310208 10 O 4.534327 4.596041 3.849209 3.591816 3.297727 11 C 3.772411 4.206298 3.885547 3.747056 3.010357 12 O 5.148108 4.570622 3.409802 3.455934 4.084936 13 O 4.523373 5.201119 4.986269 4.667658 3.643065 14 H 1.100088 2.172019 3.397050 3.944585 3.484363 15 H 2.171137 1.099536 2.176955 3.454170 4.005989 16 H 3.395223 2.173005 1.101001 2.215947 3.488994 17 H 3.279849 2.852660 2.107748 1.127289 2.165351 18 H 3.876620 3.410726 2.163781 1.122097 2.180830 19 H 3.088545 3.618710 3.344089 2.168150 1.125731 20 H 3.368937 3.770483 3.185628 2.177786 1.124444 21 H 2.175451 3.400284 3.806018 3.506537 2.200251 22 H 2.569147 3.149914 3.577677 4.114630 3.533096 23 H 3.372795 2.682706 2.383878 3.497832 3.978977 6 7 8 9 10 6 C 0.000000 7 C 2.186195 0.000000 8 C 2.906954 1.423814 0.000000 9 C 3.691735 2.336252 1.487654 0.000000 10 O 3.668275 2.359979 2.360594 1.409188 0.000000 11 C 2.845028 1.485701 2.336513 2.283154 1.410771 12 O 4.723075 3.545483 2.502740 1.220544 2.232778 13 O 3.428572 2.501205 3.545473 3.408482 2.233579 14 H 2.171956 3.239246 3.821348 5.103150 5.387439 15 H 3.396320 3.695494 3.269480 4.556635 5.460496 16 H 3.800574 3.672629 2.538518 3.062671 4.277123 17 H 3.135575 4.326069 3.898069 4.110541 4.689380 18 H 3.377254 3.699003 3.043162 2.656942 3.254147 19 H 2.130354 3.874852 4.200348 4.375566 4.256897 20 H 2.151491 2.776731 3.118069 2.919890 2.512109 21 H 1.102236 2.586751 3.666934 4.362981 4.009964 22 H 2.456512 1.092923 2.251571 3.366459 3.350704 23 H 3.674809 2.242888 1.092411 2.235039 3.311621 11 12 13 14 15 11 C 0.000000 12 O 3.409183 0.000000 13 O 1.220362 4.437385 0.000000 14 H 4.442510 6.128022 5.047268 0.000000 15 H 5.074623 5.220907 6.090830 2.511717 0.000000 16 H 4.576116 3.224505 5.745911 4.316905 2.522831 17 H 4.816543 4.410613 5.663106 4.272557 3.695506 18 H 3.821952 2.752560 4.742806 4.976146 4.319246 19 H 3.948735 5.052171 4.357772 3.917813 4.672671 20 H 2.388356 3.682283 2.880540 4.300757 4.859268 21 H 2.923057 5.462892 3.106916 2.515317 4.310119 22 H 2.247130 4.560031 2.924398 2.813962 3.701410 23 H 3.324366 2.929754 4.505750 4.047712 2.945492 16 17 18 19 20 16 H 0.000000 17 H 2.658380 0.000000 18 H 2.472095 1.807004 0.000000 19 H 4.296552 2.276234 2.796995 0.000000 20 H 4.032171 2.987151 2.312167 1.791484 0.000000 21 H 4.884208 4.085780 4.272606 2.539889 2.529025 22 H 4.333389 5.030608 4.670396 4.461419 3.627430 23 H 2.410220 4.410805 3.719839 5.065562 4.159988 21 22 23 21 H 0.000000 22 H 2.599956 0.000000 23 H 4.478425 2.711112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186176 1.039135 -0.544892 2 6 0 2.357592 -0.320512 -0.811400 3 6 0 1.572560 -1.229200 -0.100833 4 6 0 1.239622 -0.909776 1.316342 5 6 0 0.849855 0.545016 1.519650 6 6 0 1.195296 1.417183 0.363691 7 6 0 -0.367615 0.777591 -1.024719 8 6 0 -0.240484 -0.638112 -1.107594 9 6 0 -1.317686 -1.214605 -0.258827 10 8 0 -2.110615 -0.168764 0.254289 11 6 0 -1.570138 1.053708 -0.197067 12 8 0 -1.645358 -2.344439 0.066495 13 8 0 -2.165265 2.061625 0.148201 14 1 0 2.704605 1.796478 -1.151403 15 1 0 2.982971 -0.648615 -1.654150 16 1 0 1.546434 -2.291607 -0.388602 17 1 0 2.167694 -1.126193 1.918525 18 1 0 0.433899 -1.587841 1.703821 19 1 0 1.373040 0.943808 2.433167 20 1 0 -0.249161 0.620744 1.745047 21 1 0 0.898094 2.473996 0.462383 22 1 0 -0.025825 1.504305 -1.766034 23 1 0 0.107089 -1.195021 -1.980753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256187 0.8640716 0.6655476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4452742059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999138 0.031841 0.002972 0.026458 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483974996827E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970769 -0.000124774 0.000669143 2 6 0.001016951 -0.002377297 0.002092393 3 6 0.000313913 0.003540027 0.000463081 4 6 0.000270110 -0.000350195 -0.000975998 5 6 -0.001805477 0.000208438 0.000806519 6 6 0.002962079 0.001943695 -0.000939989 7 6 -0.003061043 -0.000698697 -0.010553234 8 6 0.001798143 -0.002020166 0.010078401 9 6 -0.000374392 0.000022079 0.001032966 10 8 -0.000870883 -0.000341716 0.000570626 11 6 -0.000476289 -0.000508469 -0.001425657 12 8 0.000088548 0.000018697 0.000002244 13 8 -0.000346922 -0.000279807 0.000289025 14 1 0.000079881 0.000403561 -0.000265585 15 1 -0.000176256 0.000162381 0.000041131 16 1 -0.000792236 -0.000128448 -0.000484803 17 1 -0.000964940 0.000883338 -0.000544784 18 1 0.001379127 0.000875994 0.000262668 19 1 0.000628275 -0.001126328 -0.000054779 20 1 -0.000111221 0.000303835 0.000059284 21 1 0.000724917 -0.000288746 0.000026767 22 1 -0.000149629 0.000976769 -0.001281025 23 1 0.000838116 -0.001094174 0.000131604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553234 RMS 0.002057257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010069851 RMS 0.001080676 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06524 0.00245 0.00358 0.00447 0.00903 Eigenvalues --- 0.00968 0.01164 0.01395 0.01562 0.01729 Eigenvalues --- 0.02199 0.02629 0.02901 0.03076 0.03442 Eigenvalues --- 0.03646 0.03825 0.04037 0.04106 0.04233 Eigenvalues --- 0.04326 0.04475 0.05258 0.05670 0.07524 Eigenvalues --- 0.08402 0.08663 0.08885 0.09278 0.09632 Eigenvalues --- 0.09806 0.10633 0.11696 0.12048 0.14035 Eigenvalues --- 0.15056 0.15995 0.17884 0.18212 0.22511 Eigenvalues --- 0.30528 0.32855 0.33124 0.34960 0.35553 Eigenvalues --- 0.35602 0.36285 0.36669 0.37429 0.37590 Eigenvalues --- 0.37943 0.38202 0.39974 0.42714 0.43259 Eigenvalues --- 0.44345 0.47179 0.52846 0.56867 0.69163 Eigenvalues --- 0.71212 1.18230 1.19005 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 -0.52732 -0.50160 0.17975 -0.16937 0.15705 D11 D44 D17 D64 D67 1 -0.15030 -0.14996 0.14964 -0.14391 -0.13131 RFO step: Lambda0=2.052491261D-05 Lambda=-2.76054046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07365937 RMS(Int)= 0.00230564 Iteration 2 RMS(Cart)= 0.00302471 RMS(Int)= 0.00042791 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00042790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 -0.00129 0.00000 0.00029 0.00036 2.63857 R2 2.63905 -0.00116 0.00000 -0.00667 -0.00660 2.63246 R3 2.07887 -0.00032 0.00000 -0.00015 -0.00015 2.07871 R4 2.63676 0.00204 0.00000 -0.00028 -0.00029 2.63647 R5 2.07782 -0.00023 0.00000 -0.00037 -0.00037 2.07746 R6 2.81643 -0.00048 0.00000 0.00227 0.00233 2.81876 R7 4.07501 -0.00207 0.00000 -0.02473 -0.02470 4.05032 R8 2.08059 0.00035 0.00000 0.00178 0.00178 2.08237 R9 2.87193 0.00020 0.00000 0.00720 0.00729 2.87922 R10 2.13027 -0.00004 0.00000 -0.00297 -0.00297 2.12729 R11 2.12046 0.00000 0.00000 0.00299 0.00299 2.12345 R12 2.81325 0.00057 0.00000 0.00207 0.00209 2.81533 R13 2.12732 0.00007 0.00000 -0.00115 -0.00115 2.12617 R14 2.12489 0.00032 0.00000 0.00152 0.00152 2.12641 R15 4.13131 -0.00206 0.00000 0.01402 0.01389 4.14520 R16 2.08292 0.00001 0.00000 0.00048 0.00048 2.08341 R17 2.69062 -0.01007 0.00000 -0.05484 -0.05502 2.63560 R18 2.80757 -0.00013 0.00000 0.00593 0.00609 2.81366 R19 2.06533 -0.00117 0.00000 -0.00480 -0.00480 2.06053 R20 2.81126 0.00067 0.00000 0.00796 0.00778 2.81903 R21 2.06436 0.00079 0.00000 0.00255 0.00255 2.06691 R22 2.66298 -0.00085 0.00000 -0.00175 -0.00184 2.66114 R23 2.30649 -0.00003 0.00000 -0.00055 -0.00055 2.30595 R24 2.66597 -0.00146 0.00000 -0.00162 -0.00150 2.66447 R25 2.30615 0.00021 0.00000 0.00018 0.00018 2.30633 A1 2.06571 -0.00006 0.00000 0.00081 0.00032 2.06604 A2 2.10292 -0.00019 0.00000 -0.00293 -0.00276 2.10015 A3 2.10216 0.00016 0.00000 0.00451 0.00469 2.10685 A4 2.05777 -0.00052 0.00000 -0.00240 -0.00292 2.05485 A5 2.10222 0.00026 0.00000 0.00197 0.00221 2.10443 A6 2.11296 0.00015 0.00000 -0.00017 0.00009 2.11305 A7 2.06048 0.00054 0.00000 0.01728 0.01706 2.07753 A8 1.62760 0.00042 0.00000 0.01103 0.01147 1.63907 A9 2.10443 0.00007 0.00000 0.00079 0.00079 2.10522 A10 1.76947 -0.00126 0.00000 -0.02664 -0.02749 1.74198 A11 2.03761 -0.00056 0.00000 -0.01323 -0.01301 2.02460 A12 1.69363 0.00071 0.00000 0.00421 0.00429 1.69791 A13 1.97106 -0.00053 0.00000 0.00525 0.00357 1.97462 A14 1.85760 0.00042 0.00000 0.01187 0.01236 1.86996 A15 1.93826 -0.00020 0.00000 -0.01685 -0.01649 1.92176 A16 1.90017 0.00024 0.00000 0.00886 0.00918 1.90935 A17 1.92634 0.00016 0.00000 -0.00865 -0.00822 1.91811 A18 1.86574 -0.00005 0.00000 0.00071 0.00057 1.86630 A19 1.97950 -0.00038 0.00000 0.00042 -0.00112 1.97838 A20 1.90548 0.00040 0.00000 0.00368 0.00430 1.90979 A21 1.91979 -0.00011 0.00000 -0.00297 -0.00272 1.91706 A22 1.89097 0.00010 0.00000 -0.00681 -0.00647 1.88449 A23 1.92089 -0.00022 0.00000 -0.00765 -0.00706 1.91383 A24 1.84182 0.00027 0.00000 0.01445 0.01420 1.85603 A25 2.10741 0.00088 0.00000 0.00133 0.00099 2.10840 A26 1.58566 0.00094 0.00000 0.02255 0.02236 1.60802 A27 2.10496 -0.00087 0.00000 -0.00798 -0.00800 2.09696 A28 1.72728 -0.00191 0.00000 -0.01356 -0.01381 1.71347 A29 2.01487 0.00005 0.00000 0.00236 0.00267 2.01754 A30 1.71591 0.00076 0.00000 0.00213 0.00253 1.71844 A31 1.83799 0.00136 0.00000 0.00426 0.00318 1.84117 A32 1.74211 -0.00203 0.00000 -0.05059 -0.04981 1.69230 A33 1.58346 0.00019 0.00000 -0.02664 -0.02608 1.55739 A34 1.86449 0.00121 0.00000 0.00807 0.00731 1.87180 A35 2.20649 -0.00120 0.00000 0.01368 0.01340 2.21989 A36 2.10297 0.00014 0.00000 0.01354 0.01173 2.11469 A37 1.89699 0.00103 0.00000 0.01665 0.01570 1.91270 A38 1.80926 -0.00208 0.00000 -0.06645 -0.06589 1.74336 A39 1.53671 0.00048 0.00000 0.04787 0.04886 1.58557 A40 1.86236 0.00045 0.00000 0.00698 0.00680 1.86915 A41 2.19177 -0.00078 0.00000 -0.02408 -0.02462 2.16715 A42 2.08158 0.00054 0.00000 0.01366 0.01444 2.09602 A43 1.90454 0.00030 0.00000 -0.00139 -0.00186 1.90268 A44 2.35348 -0.00018 0.00000 -0.00242 -0.00220 2.35127 A45 2.02516 -0.00012 0.00000 0.00385 0.00406 2.02922 A46 1.88708 -0.00229 0.00000 -0.00826 -0.00851 1.87857 A47 1.90421 0.00034 0.00000 -0.00167 -0.00170 1.90252 A48 2.35438 -0.00031 0.00000 -0.00105 -0.00117 2.35321 A49 2.02454 -0.00003 0.00000 0.00296 0.00284 2.02738 D1 -0.05628 0.00034 0.00000 0.03469 0.03466 -0.02162 D2 2.93369 -0.00045 0.00000 0.03025 0.03012 2.96381 D3 -3.03007 0.00092 0.00000 0.01827 0.01837 -3.01169 D4 -0.04009 0.00013 0.00000 0.01382 0.01383 -0.02626 D5 0.57022 0.00016 0.00000 0.00261 0.00251 0.57272 D6 -1.19194 0.00171 0.00000 0.00459 0.00489 -1.18706 D7 -2.94049 0.00037 0.00000 -0.01054 -0.01042 -2.95091 D8 -2.73911 -0.00045 0.00000 0.01829 0.01811 -2.72099 D9 1.78192 0.00110 0.00000 0.02027 0.02049 1.80241 D10 0.03337 -0.00025 0.00000 0.00514 0.00519 0.03856 D11 -0.61328 -0.00050 0.00000 -0.00298 -0.00273 -0.61601 D12 1.21466 -0.00161 0.00000 -0.02394 -0.02446 1.19020 D13 2.96251 -0.00051 0.00000 -0.01215 -0.01226 2.95025 D14 2.68091 0.00028 0.00000 0.00130 0.00164 2.68256 D15 -1.77433 -0.00082 0.00000 -0.01967 -0.02008 -1.79442 D16 -0.02648 0.00027 0.00000 -0.00787 -0.00788 -0.03436 D17 0.75074 -0.00017 0.00000 -0.06960 -0.06972 0.68102 D18 -1.33325 -0.00043 0.00000 -0.09127 -0.09143 -1.42468 D19 2.92547 -0.00052 0.00000 -0.09021 -0.09053 2.83494 D20 -0.99385 -0.00009 0.00000 -0.07232 -0.07197 -1.06583 D21 -3.07784 -0.00035 0.00000 -0.09399 -0.09368 3.11166 D22 1.18087 -0.00044 0.00000 -0.09293 -0.09279 1.08809 D23 -2.80848 -0.00002 0.00000 -0.05767 -0.05762 -2.86610 D24 1.39072 -0.00028 0.00000 -0.07933 -0.07933 1.31139 D25 -0.63375 -0.00036 0.00000 -0.07828 -0.07843 -0.71218 D26 -0.90274 0.00008 0.00000 -0.05031 -0.05079 -0.95354 D27 -2.87908 0.00012 0.00000 -0.03365 -0.03369 -2.91277 D28 1.31536 -0.00035 0.00000 -0.05364 -0.05278 1.26258 D29 1.18244 0.00052 0.00000 -0.03429 -0.03523 1.14722 D30 -0.79390 0.00057 0.00000 -0.01762 -0.01812 -0.81202 D31 -2.88264 0.00010 0.00000 -0.03761 -0.03721 -2.91985 D32 -3.02083 -0.00017 0.00000 -0.05369 -0.05437 -3.07520 D33 1.28602 -0.00013 0.00000 -0.03702 -0.03727 1.24875 D34 -0.80273 -0.00060 0.00000 -0.05702 -0.05636 -0.85908 D35 -0.24692 0.00050 0.00000 0.10076 0.10053 -0.14639 D36 -2.35725 0.00034 0.00000 0.10655 0.10647 -2.25078 D37 1.91266 -0.00015 0.00000 0.08877 0.08844 2.00110 D38 1.81231 0.00086 0.00000 0.12463 0.12447 1.93679 D39 -0.29802 0.00070 0.00000 0.13042 0.13042 -0.16761 D40 -2.31130 0.00021 0.00000 0.11264 0.11238 -2.19891 D41 -2.42813 0.00104 0.00000 0.12577 0.12582 -2.30231 D42 1.74472 0.00088 0.00000 0.13156 0.13176 1.87648 D43 -0.26855 0.00039 0.00000 0.11378 0.11373 -0.15482 D44 -0.38368 -0.00066 0.00000 -0.07292 -0.07298 -0.45667 D45 1.29870 -0.00053 0.00000 -0.05425 -0.05480 1.24390 D46 3.10896 -0.00066 0.00000 -0.05833 -0.05848 3.05048 D47 1.73481 -0.00033 0.00000 -0.07281 -0.07283 1.66198 D48 -2.86599 -0.00020 0.00000 -0.05414 -0.05464 -2.92063 D49 -1.05573 -0.00033 0.00000 -0.05822 -0.05832 -1.11405 D50 -2.54266 -0.00007 0.00000 -0.06348 -0.06328 -2.60594 D51 -0.86027 0.00006 0.00000 -0.04481 -0.04510 -0.90537 D52 0.94999 -0.00007 0.00000 -0.04889 -0.04877 0.90121 D53 1.17220 -0.00028 0.00000 -0.06106 -0.06104 1.11117 D54 3.10266 0.00068 0.00000 -0.06924 -0.06976 3.03290 D55 -1.06618 0.00061 0.00000 -0.06703 -0.06677 -1.13296 D56 -0.94539 -0.00115 0.00000 -0.06524 -0.06465 -1.01005 D57 0.98506 -0.00019 0.00000 -0.07342 -0.07338 0.91168 D58 3.09941 -0.00025 0.00000 -0.07122 -0.07039 3.02901 D59 -2.99713 -0.00092 0.00000 -0.06489 -0.06468 -3.06181 D60 -1.06668 0.00004 0.00000 -0.07307 -0.07340 -1.14008 D61 1.04767 -0.00003 0.00000 -0.07086 -0.07042 0.97725 D62 -0.16003 0.00059 0.00000 0.06645 0.06668 -0.09335 D63 1.78104 -0.00111 0.00000 0.00100 0.00124 1.78228 D64 -1.92990 -0.00049 0.00000 0.00160 0.00220 -1.92770 D65 -2.00157 0.00187 0.00000 0.11785 0.11793 -1.88363 D66 -0.06050 0.00017 0.00000 0.05240 0.05249 -0.00801 D67 2.51175 0.00080 0.00000 0.05301 0.05345 2.56520 D68 1.63084 0.00141 0.00000 0.04085 0.04065 1.67150 D69 -2.71128 -0.00029 0.00000 -0.02459 -0.02479 -2.73606 D70 -0.13903 0.00033 0.00000 -0.02399 -0.02382 -0.16285 D71 -1.86323 -0.00084 0.00000 -0.02277 -0.02203 -1.88525 D72 1.29065 -0.00100 0.00000 -0.04952 -0.04902 1.24162 D73 0.04627 0.00020 0.00000 -0.03511 -0.03537 0.01090 D74 -3.08305 0.00004 0.00000 -0.06187 -0.06237 3.13777 D75 2.73211 0.00015 0.00000 0.03655 0.03695 2.76905 D76 -0.39721 -0.00001 0.00000 0.00980 0.00995 -0.38726 D77 2.05718 0.00003 0.00000 -0.06111 -0.06164 1.99554 D78 -1.08936 0.00035 0.00000 -0.05165 -0.05217 -1.14153 D79 0.05596 -0.00039 0.00000 -0.05323 -0.05331 0.00265 D80 -3.09058 -0.00007 0.00000 -0.04377 -0.04383 -3.13441 D81 -2.55904 -0.00047 0.00000 -0.03931 -0.03919 -2.59823 D82 0.57760 -0.00015 0.00000 -0.02985 -0.02972 0.54788 D83 -0.02707 0.00058 0.00000 0.03178 0.03125 0.00418 D84 3.11843 0.00033 0.00000 0.02433 0.02376 -3.14100 D85 -0.01116 -0.00037 0.00000 0.00208 0.00202 -0.00914 D86 3.12075 -0.00025 0.00000 0.02314 0.02333 -3.13911 Item Value Threshold Converged? Maximum Force 0.010070 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.366222 0.001800 NO RMS Displacement 0.073801 0.001200 NO Predicted change in Energy=-1.851286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568148 -2.415335 0.706284 2 6 0 0.611409 -2.420095 -0.689311 3 6 0 -0.185661 -1.496933 -1.366744 4 6 0 -1.520702 -1.142448 -0.803769 5 6 0 -1.517696 -1.024380 0.715265 6 6 0 -0.243421 -1.477275 1.340279 7 6 0 1.030977 0.185656 0.690501 8 6 0 0.951568 0.193805 -0.701910 9 6 0 0.019360 1.294827 -1.081530 10 8 0 -0.441202 1.929787 0.087988 11 6 0 0.160126 1.285773 1.188757 12 8 0 -0.406981 1.733049 -2.137567 13 8 0 -0.136921 1.715591 2.291722 14 1 0 1.266075 -3.037498 1.285788 15 1 0 1.357730 -3.025168 -1.223581 16 1 0 -0.058994 -1.333609 -2.449131 17 1 0 -2.237561 -1.952929 -1.114364 18 1 0 -1.890998 -0.185154 -1.261073 19 1 0 -2.353260 -1.646372 1.140534 20 1 0 -1.729800 0.038963 1.016085 21 1 0 -0.166490 -1.324587 2.429434 22 1 0 1.840012 -0.214624 1.302201 23 1 0 1.776635 -0.079599 -1.365857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396273 0.000000 3 C 2.389380 1.395157 0.000000 4 C 2.874682 2.488248 1.491622 0.000000 5 C 2.507106 2.907566 2.516423 1.523619 0.000000 6 C 1.393037 2.395596 2.707711 2.518035 1.489810 7 C 2.641896 2.978230 2.922938 3.241569 2.821442 8 C 2.989587 2.635970 2.143335 2.812128 3.096712 9 C 4.154846 3.782195 2.813770 2.896421 3.312059 10 O 4.503461 4.542428 3.731482 3.376267 3.206153 11 C 3.754659 4.179025 3.793891 3.562527 2.894147 12 O 5.123227 4.514772 3.328052 3.359743 4.120164 13 O 4.480545 5.152713 4.868989 4.434557 3.449521 14 H 1.100006 2.170435 3.393642 3.965298 3.482459 15 H 2.172490 1.099342 2.176707 3.465003 4.003792 16 H 3.394124 2.174134 1.101944 2.209152 3.498119 17 H 3.376475 2.918141 2.117055 1.125715 2.174385 18 H 3.858963 3.403514 2.154090 1.123680 2.179350 19 H 3.051966 3.568787 3.317720 2.174260 1.125120 20 H 3.376406 3.799552 3.228191 2.179753 1.125246 21 H 2.167642 3.395855 3.800136 3.510080 2.203238 22 H 2.610725 3.215538 3.587608 4.073127 3.503484 23 H 3.348115 2.700627 2.420628 3.509705 4.009526 6 7 8 9 10 6 C 0.000000 7 C 2.193544 0.000000 8 C 2.896730 1.394698 0.000000 9 C 3.690360 2.322439 1.491768 0.000000 10 O 3.635302 2.360577 2.361648 1.408213 0.000000 11 C 2.796469 1.488925 2.322369 2.274664 1.409979 12 O 4.735857 3.529889 2.505202 1.220254 2.234496 13 O 3.333313 2.503716 3.530223 3.402982 2.234929 14 H 2.171599 3.286085 3.806728 5.091908 5.387340 15 H 3.396032 3.752314 3.286166 4.524795 5.432121 16 H 3.796615 3.654243 2.531206 2.963975 4.151242 17 H 3.198143 4.302839 3.866410 3.955084 4.443877 18 H 3.339329 3.533281 2.921720 2.423230 2.897386 19 H 2.126009 3.874521 4.207462 4.383782 4.189598 20 H 2.147883 2.783777 3.188294 3.006117 2.469223 21 H 1.102492 2.595890 3.655254 4.384374 4.018555 22 H 2.436479 1.090385 2.229935 3.357884 3.358087 23 H 3.654763 2.203401 1.093760 2.248979 3.327176 11 12 13 14 15 11 C 0.000000 12 O 3.403836 0.000000 13 O 1.220455 4.437548 0.000000 14 H 4.463542 6.105456 5.056892 0.000000 15 H 5.083093 5.156569 6.088195 2.511072 0.000000 16 H 4.488140 3.102025 5.637320 4.313776 2.523975 17 H 4.641385 4.240801 5.428826 4.383205 3.753365 18 H 3.517442 2.578769 4.394538 4.958777 4.315242 19 H 3.862241 5.094549 4.188100 3.880195 4.611026 20 H 2.270720 3.816451 2.641135 4.302629 4.892631 21 H 2.908597 5.501315 3.043439 2.508831 4.308101 22 H 2.255234 4.546912 2.934817 2.880675 3.809372 23 H 3.317137 2.940988 4.501365 4.005129 2.978606 16 17 18 19 20 16 H 0.000000 17 H 2.628938 0.000000 18 H 2.467118 1.807390 0.000000 19 H 4.271671 2.278581 2.848958 0.000000 20 H 4.084516 2.960450 2.293831 1.801262 0.000000 21 H 4.879757 4.152428 4.229902 2.558665 2.510132 22 H 4.350958 5.048573 4.526773 4.433911 3.590227 23 H 2.472965 4.436934 3.670647 5.078662 4.240612 21 22 23 21 H 0.000000 22 H 2.555136 0.000000 23 H 4.441842 2.672224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254839 0.890536 -0.552428 2 6 0 2.358627 -0.494481 -0.695728 3 6 0 1.462007 -1.290066 0.018121 4 6 0 1.029608 -0.852881 1.377105 5 6 0 0.805562 0.650710 1.479236 6 6 0 1.251069 1.397673 0.269648 7 6 0 -0.323820 0.733052 -1.104995 8 6 0 -0.236756 -0.658764 -1.126234 9 6 0 -1.335582 -1.180096 -0.262425 10 8 0 -2.064257 -0.093607 0.258765 11 6 0 -1.481423 1.089769 -0.239197 12 8 0 -1.711175 -2.292066 0.071452 13 8 0 -1.996049 2.136049 0.121319 14 1 0 2.855258 1.560961 -1.184917 15 1 0 3.021457 -0.929774 -1.457128 16 1 0 1.378725 -2.368654 -0.191621 17 1 0 1.838287 -1.160170 2.097415 18 1 0 0.096163 -1.400128 1.680186 19 1 0 1.371239 1.054011 2.364252 20 1 0 -0.282050 0.862303 1.675466 21 1 0 1.024805 2.476691 0.265983 22 1 0 0.056391 1.428723 -1.853607 23 1 0 0.106779 -1.239696 -1.986938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255196 0.8942506 0.6833220 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8910072247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.022244 0.012524 0.023673 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489036217624E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001438363 -0.000955238 0.001947025 2 6 -0.000749884 0.000508594 -0.001180024 3 6 -0.000644055 -0.001092270 -0.000301625 4 6 0.001276133 0.000344023 0.001244880 5 6 0.000571122 -0.001102392 -0.001408423 6 6 -0.000157812 -0.002216335 0.001030160 7 6 -0.004426840 -0.000676237 0.015551922 8 6 0.005291936 0.003909121 -0.014790168 9 6 0.000497988 0.000301219 -0.001791946 10 8 0.000513619 0.000583701 -0.000149939 11 6 0.001882065 0.000074648 0.002509958 12 8 0.000187723 0.000703018 -0.000335970 13 8 0.000554111 0.000868937 0.000209928 14 1 0.000333962 0.000746651 -0.000017076 15 1 0.000125078 0.000428053 0.000056075 16 1 -0.000307724 -0.000460800 -0.000258600 17 1 -0.000323158 0.000463964 0.000058269 18 1 -0.000802629 -0.000494854 0.000010228 19 1 0.000253695 -0.000397348 -0.000284856 20 1 -0.003133001 -0.001715395 0.000126479 21 1 0.000290396 0.000597625 -0.000044131 22 1 0.001548648 0.001225178 0.000330909 23 1 -0.001343012 -0.001643863 -0.002513077 ------------------------------------------------------------------- Cartesian Forces: Max 0.015551922 RMS 0.002934151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015293885 RMS 0.001702127 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06529 -0.00554 0.00265 0.00504 0.00838 Eigenvalues --- 0.00942 0.01181 0.01474 0.01694 0.02113 Eigenvalues --- 0.02226 0.02643 0.02902 0.03088 0.03468 Eigenvalues --- 0.03748 0.03903 0.04033 0.04109 0.04324 Eigenvalues --- 0.04367 0.04476 0.05298 0.05797 0.07533 Eigenvalues --- 0.08400 0.08668 0.08885 0.09308 0.09642 Eigenvalues --- 0.09841 0.10644 0.11940 0.12282 0.14073 Eigenvalues --- 0.15060 0.16063 0.17787 0.18218 0.23480 Eigenvalues --- 0.30575 0.33006 0.33151 0.35002 0.35576 Eigenvalues --- 0.35627 0.36602 0.37229 0.37455 0.37605 Eigenvalues --- 0.38203 0.38336 0.40046 0.42775 0.43316 Eigenvalues --- 0.44381 0.47319 0.52825 0.56977 0.69152 Eigenvalues --- 0.71696 1.18230 1.19013 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D5 1 -0.53458 -0.49530 0.17551 -0.16754 0.15767 D17 D11 D44 D64 R17 1 0.15099 -0.15005 -0.14933 -0.13436 0.12947 RFO step: Lambda0=7.639054233D-06 Lambda=-7.37281856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08729078 RMS(Int)= 0.00356251 Iteration 2 RMS(Cart)= 0.00456875 RMS(Int)= 0.00066580 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00066577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63857 0.00181 0.00000 -0.00103 -0.00095 2.63763 R2 2.63246 -0.00075 0.00000 -0.00140 -0.00118 2.63128 R3 2.07871 -0.00022 0.00000 -0.00053 -0.00053 2.07818 R4 2.63647 -0.00045 0.00000 0.01279 0.01264 2.64911 R5 2.07746 -0.00018 0.00000 0.00026 0.00026 2.07772 R6 2.81876 0.00065 0.00000 -0.00053 0.00051 2.81927 R7 4.05032 0.00253 0.00000 -0.13940 -0.13981 3.91051 R8 2.08237 0.00015 0.00000 0.00312 0.00312 2.08549 R9 2.87922 -0.00004 0.00000 -0.00812 -0.00709 2.87213 R10 2.12729 -0.00014 0.00000 -0.00085 -0.00085 2.12644 R11 2.12345 -0.00016 0.00000 0.00145 0.00145 2.12490 R12 2.81533 0.00162 0.00000 -0.01185 -0.01209 2.80325 R13 2.12617 -0.00008 0.00000 0.00533 0.00533 2.13150 R14 2.12641 -0.00100 0.00000 -0.00329 -0.00329 2.12312 R15 4.14520 0.00358 0.00000 0.15682 0.15656 4.30176 R16 2.08341 0.00006 0.00000 -0.00442 -0.00442 2.07899 R17 2.63560 0.01529 0.00000 0.08533 0.08469 2.72029 R18 2.81366 -0.00058 0.00000 -0.02664 -0.02643 2.78723 R19 2.06053 0.00088 0.00000 -0.00201 -0.00201 2.05852 R20 2.81903 0.00023 0.00000 0.00267 0.00270 2.82173 R21 2.06691 0.00092 0.00000 0.00820 0.00820 2.07511 R22 2.66114 0.00206 0.00000 -0.00261 -0.00301 2.65813 R23 2.30595 0.00048 0.00000 0.00038 0.00038 2.30633 R24 2.66447 0.00209 0.00000 0.00607 0.00577 2.67025 R25 2.30633 0.00036 0.00000 0.00115 0.00115 2.30748 A1 2.06604 0.00043 0.00000 0.00036 0.00050 2.06653 A2 2.10015 0.00002 0.00000 0.00518 0.00477 2.10492 A3 2.10685 -0.00040 0.00000 -0.00021 -0.00061 2.10623 A4 2.05485 0.00077 0.00000 0.00966 0.00961 2.06446 A5 2.10443 -0.00014 0.00000 0.00144 0.00142 2.10585 A6 2.11305 -0.00055 0.00000 -0.00822 -0.00833 2.10472 A7 2.07753 -0.00165 0.00000 -0.01168 -0.01342 2.06411 A8 1.63907 -0.00137 0.00000 0.01602 0.01619 1.65526 A9 2.10522 0.00068 0.00000 -0.01241 -0.01275 2.09247 A10 1.74198 0.00373 0.00000 0.04838 0.04885 1.79083 A11 2.02460 0.00056 0.00000 -0.00234 -0.00273 2.02186 A12 1.69791 -0.00128 0.00000 0.00001 -0.00016 1.69775 A13 1.97462 0.00102 0.00000 0.01092 0.01042 1.98504 A14 1.86996 -0.00060 0.00000 0.00930 0.00903 1.87899 A15 1.92176 0.00054 0.00000 -0.00204 -0.00150 1.92026 A16 1.90935 -0.00051 0.00000 -0.00119 -0.00108 1.90828 A17 1.91811 -0.00034 0.00000 -0.00636 -0.00634 1.91178 A18 1.86630 -0.00019 0.00000 -0.01153 -0.01161 1.85469 A19 1.97838 0.00024 0.00000 0.01207 0.00997 1.98835 A20 1.90979 0.00016 0.00000 -0.00325 -0.00307 1.90672 A21 1.91706 -0.00080 0.00000 0.00043 0.00086 1.91793 A22 1.88449 -0.00044 0.00000 -0.02104 -0.01998 1.86451 A23 1.91383 0.00146 0.00000 0.02829 0.02834 1.94217 A24 1.85603 -0.00067 0.00000 -0.01900 -0.01911 1.83692 A25 2.10840 -0.00142 0.00000 -0.01767 -0.01867 2.08973 A26 1.60802 -0.00168 0.00000 -0.04196 -0.04059 1.56743 A27 2.09696 0.00050 0.00000 0.01052 0.00976 2.10672 A28 1.71347 0.00364 0.00000 0.01307 0.01114 1.72461 A29 2.01754 0.00061 0.00000 0.02105 0.02211 2.03965 A30 1.71844 -0.00110 0.00000 -0.00872 -0.00888 1.70955 A31 1.84117 -0.00118 0.00000 0.01335 0.01092 1.85209 A32 1.69230 0.00359 0.00000 0.06239 0.06330 1.75560 A33 1.55739 -0.00040 0.00000 -0.07161 -0.07129 1.48610 A34 1.87180 -0.00072 0.00000 0.00567 0.00462 1.87642 A35 2.21989 0.00062 0.00000 -0.00826 -0.00802 2.21187 A36 2.11469 -0.00061 0.00000 0.00625 0.00699 2.12168 A37 1.91270 -0.00216 0.00000 -0.02588 -0.02676 1.88594 A38 1.74336 0.00328 0.00000 0.05689 0.05680 1.80016 A39 1.58557 -0.00114 0.00000 0.03010 0.03170 1.61726 A40 1.86915 -0.00171 0.00000 -0.02440 -0.02376 1.84539 A41 2.16715 0.00255 0.00000 0.02629 0.02558 2.19272 A42 2.09602 -0.00068 0.00000 -0.03778 -0.03936 2.05665 A43 1.90268 -0.00034 0.00000 0.00555 0.00551 1.90820 A44 2.35127 0.00042 0.00000 -0.00294 -0.00312 2.34815 A45 2.02922 -0.00008 0.00000 -0.00250 -0.00265 2.02657 A46 1.87857 0.00337 0.00000 0.01567 0.01534 1.89391 A47 1.90252 -0.00060 0.00000 -0.00219 -0.00184 1.90068 A48 2.35321 0.00052 0.00000 0.01109 0.01091 2.36413 A49 2.02738 0.00009 0.00000 -0.00899 -0.00918 2.01819 D1 -0.02162 0.00015 0.00000 0.04575 0.04595 0.02433 D2 2.96381 0.00066 0.00000 0.06557 0.06602 3.02983 D3 -3.01169 -0.00018 0.00000 0.00626 0.00613 -3.00557 D4 -0.02626 0.00033 0.00000 0.02608 0.02619 -0.00007 D5 0.57272 0.00051 0.00000 0.00256 0.00211 0.57484 D6 -1.18706 -0.00252 0.00000 0.01566 0.01568 -1.17138 D7 -2.95091 -0.00030 0.00000 0.04937 0.04920 -2.90172 D8 -2.72099 0.00088 0.00000 0.04269 0.04246 -2.67854 D9 1.80241 -0.00215 0.00000 0.05580 0.05603 1.85844 D10 0.03856 0.00007 0.00000 0.08951 0.08954 0.12810 D11 -0.61601 -0.00029 0.00000 -0.01238 -0.01194 -0.62795 D12 1.19020 0.00291 0.00000 0.05086 0.05128 1.24148 D13 2.95025 0.00068 0.00000 0.05846 0.05851 3.00877 D14 2.68256 -0.00083 0.00000 -0.03323 -0.03290 2.64965 D15 -1.79442 0.00236 0.00000 0.03001 0.03031 -1.76410 D16 -0.03436 0.00013 0.00000 0.03761 0.03754 0.00318 D17 0.68102 -0.00008 0.00000 -0.06871 -0.06878 0.61225 D18 -1.42468 0.00034 0.00000 -0.08022 -0.08021 -1.50489 D19 2.83494 0.00063 0.00000 -0.07067 -0.07067 2.76426 D20 -1.06583 -0.00023 0.00000 -0.11311 -0.11290 -1.17872 D21 3.11166 0.00019 0.00000 -0.12463 -0.12433 2.98733 D22 1.08809 0.00047 0.00000 -0.11508 -0.11479 0.97330 D23 -2.86610 -0.00094 0.00000 -0.13863 -0.13868 -3.00477 D24 1.31139 -0.00052 0.00000 -0.15014 -0.15011 1.16128 D25 -0.71218 -0.00024 0.00000 -0.14059 -0.14058 -0.85276 D26 -0.95354 -0.00077 0.00000 -0.05161 -0.05184 -1.00538 D27 -2.91277 0.00036 0.00000 -0.04174 -0.04132 -2.95409 D28 1.26258 0.00090 0.00000 -0.01637 -0.01741 1.24517 D29 1.14722 -0.00212 0.00000 -0.05105 -0.05135 1.09587 D30 -0.81202 -0.00099 0.00000 -0.04119 -0.04083 -0.85285 D31 -2.91985 -0.00046 0.00000 -0.01582 -0.01691 -2.93677 D32 -3.07520 -0.00100 0.00000 -0.04202 -0.04196 -3.11715 D33 1.24875 0.00013 0.00000 -0.03215 -0.03144 1.21731 D34 -0.85908 0.00067 0.00000 -0.00678 -0.00752 -0.86661 D35 -0.14639 0.00034 0.00000 0.10247 0.10316 -0.04323 D36 -2.25078 0.00063 0.00000 0.12360 0.12424 -2.12654 D37 2.00110 0.00181 0.00000 0.14818 0.14850 2.14960 D38 1.93679 -0.00011 0.00000 0.12045 0.12070 2.05749 D39 -0.16761 0.00018 0.00000 0.14158 0.14178 -0.02582 D40 -2.19891 0.00135 0.00000 0.16616 0.16604 -2.03287 D41 -2.30231 -0.00084 0.00000 0.10208 0.10244 -2.19987 D42 1.87648 -0.00055 0.00000 0.12321 0.12352 2.00000 D43 -0.15482 0.00062 0.00000 0.14779 0.14778 -0.00704 D44 -0.45667 -0.00081 0.00000 -0.08280 -0.08238 -0.53905 D45 1.24390 -0.00087 0.00000 -0.12836 -0.12743 1.11647 D46 3.05048 -0.00004 0.00000 -0.12588 -0.12555 2.92493 D47 1.66198 -0.00077 0.00000 -0.09395 -0.09396 1.56803 D48 -2.92063 -0.00082 0.00000 -0.13952 -0.13900 -3.05964 D49 -1.11405 0.00001 0.00000 -0.13703 -0.13713 -1.25118 D50 -2.60594 -0.00103 0.00000 -0.11310 -0.11307 -2.71900 D51 -0.90537 -0.00108 0.00000 -0.15866 -0.15811 -1.06348 D52 0.90121 -0.00026 0.00000 -0.15618 -0.15624 0.74498 D53 1.11117 0.00008 0.00000 -0.04366 -0.04326 1.06790 D54 3.03290 0.00026 0.00000 -0.01334 -0.01235 3.02055 D55 -1.13296 -0.00020 0.00000 -0.01303 -0.01373 -1.14668 D56 -1.01005 0.00137 0.00000 -0.01935 -0.01801 -1.02806 D57 0.91168 0.00155 0.00000 0.01097 0.01290 0.92458 D58 3.02901 0.00108 0.00000 0.01128 0.01152 3.04054 D59 -3.06181 0.00012 0.00000 -0.04230 -0.04153 -3.10334 D60 -1.14008 0.00030 0.00000 -0.01198 -0.01062 -1.15070 D61 0.97725 -0.00017 0.00000 -0.01167 -0.01199 0.96526 D62 -0.09335 0.00052 0.00000 0.05963 0.06030 -0.03304 D63 1.78228 0.00254 0.00000 0.10217 0.10269 1.88497 D64 -1.92770 0.00235 0.00000 0.02582 0.02566 -1.90204 D65 -1.88363 -0.00274 0.00000 -0.01638 -0.01625 -1.89988 D66 -0.00801 -0.00072 0.00000 0.02615 0.02614 0.01814 D67 2.56520 -0.00091 0.00000 -0.05019 -0.05089 2.51431 D68 1.67150 -0.00071 0.00000 -0.02793 -0.02779 1.64370 D69 -2.73606 0.00131 0.00000 0.01460 0.01459 -2.72147 D70 -0.16285 0.00111 0.00000 -0.06174 -0.06244 -0.22530 D71 -1.88525 0.00042 0.00000 -0.06627 -0.06559 -1.95084 D72 1.24162 0.00103 0.00000 -0.07427 -0.07347 1.16815 D73 0.01090 0.00032 0.00000 -0.02762 -0.02791 -0.01702 D74 3.13777 0.00093 0.00000 -0.03561 -0.03579 3.10198 D75 2.76905 -0.00121 0.00000 -0.02106 -0.02134 2.74771 D76 -0.38726 -0.00059 0.00000 -0.02905 -0.02922 -0.41648 D77 1.99554 -0.00068 0.00000 -0.02953 -0.03064 1.96490 D78 -1.14153 -0.00110 0.00000 -0.06131 -0.06170 -1.20323 D79 0.00265 0.00088 0.00000 -0.01674 -0.01620 -0.01354 D80 -3.13441 0.00046 0.00000 -0.04852 -0.04726 3.10151 D81 -2.59823 -0.00021 0.00000 0.03116 0.02892 -2.56931 D82 0.54788 -0.00063 0.00000 -0.00062 -0.00215 0.54574 D83 0.00418 -0.00068 0.00000 -0.00073 -0.00104 0.00314 D84 -3.14100 -0.00034 0.00000 0.02445 0.02361 -3.11739 D85 -0.00914 0.00021 0.00000 0.01682 0.01756 0.00842 D86 -3.13911 -0.00028 0.00000 0.02295 0.02351 -3.11559 Item Value Threshold Converged? Maximum Force 0.015294 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.461853 0.001800 NO RMS Displacement 0.086890 0.001200 NO Predicted change in Energy=-5.147270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576976 -2.418490 0.728565 2 6 0 0.610818 -2.387962 -0.666463 3 6 0 -0.189139 -1.447170 -1.329908 4 6 0 -1.527009 -1.125486 -0.753391 5 6 0 -1.558799 -1.143660 0.766032 6 6 0 -0.270855 -1.533938 1.390050 7 6 0 1.005295 0.210816 0.676443 8 6 0 0.951388 0.183371 -0.761799 9 6 0 0.102140 1.346087 -1.157407 10 8 0 -0.338321 2.015669 -0.001451 11 6 0 0.185008 1.349757 1.129634 12 8 0 -0.250912 1.824987 -2.223016 13 8 0 -0.142426 1.810175 2.212133 14 1 0 1.279611 -3.049594 1.291958 15 1 0 1.340109 -2.994027 -1.222948 16 1 0 -0.090615 -1.313296 -2.420914 17 1 0 -2.260396 -1.880931 -1.150468 18 1 0 -1.875347 -0.122947 -1.124826 19 1 0 -2.329358 -1.890774 1.112895 20 1 0 -1.914899 -0.150747 1.152786 21 1 0 -0.170822 -1.363022 2.472233 22 1 0 1.781971 -0.219352 1.307591 23 1 0 1.777932 -0.098024 -1.427729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395773 0.000000 3 C 2.401605 1.401849 0.000000 4 C 2.880071 2.484292 1.491894 0.000000 5 C 2.487595 2.882285 2.522113 1.519864 0.000000 6 C 1.392413 2.394985 2.722569 2.517757 1.483413 7 C 2.664474 2.951721 2.863745 3.200421 2.901243 8 C 3.021762 2.595540 2.069351 2.802789 3.224332 9 C 4.237263 3.800382 2.813696 2.987646 3.557693 10 O 4.586116 4.553578 3.711914 3.441692 3.472745 11 C 3.809748 4.168672 3.743279 3.550157 3.064344 12 O 5.234913 4.573223 3.392413 3.534615 4.411104 13 O 4.538735 5.145682 4.812331 4.396534 3.580847 14 H 1.099727 2.172661 3.405755 3.970234 3.459155 15 H 2.173020 1.099479 2.177798 3.454315 3.972854 16 H 3.403873 2.173709 1.103596 2.208876 3.512971 17 H 3.445347 2.955539 2.123783 1.125266 2.169972 18 H 3.836465 3.394319 2.153816 1.124449 2.171958 19 H 2.978754 3.472456 3.277897 2.170819 1.127942 20 H 3.395889 3.833281 3.289791 2.175795 1.123504 21 H 2.171081 3.393063 3.803116 3.507181 2.210367 22 H 2.573615 3.157746 3.514145 4.002259 3.508330 23 H 3.387692 2.680578 2.387285 3.526052 4.127919 6 7 8 9 10 6 C 0.000000 7 C 2.276392 0.000000 8 C 3.012222 1.439514 0.000000 9 C 3.863057 2.338276 1.493197 0.000000 10 O 3.813206 2.349966 2.366177 1.406620 0.000000 11 C 2.931097 1.474937 2.350598 2.288544 1.413034 12 O 4.933257 3.548304 2.505111 1.220456 2.231446 13 O 3.446071 2.496709 3.561909 3.410130 2.231717 14 H 2.170433 3.329321 3.844178 5.167962 5.472431 15 H 3.399239 3.740428 3.234134 4.513696 5.422752 16 H 3.821599 3.621816 2.465450 2.950580 4.122762 17 H 3.245444 4.286927 3.837702 3.999409 4.494229 18 H 3.299983 3.413805 2.866365 2.463651 2.863232 19 H 2.107506 3.965739 4.310435 4.641522 4.523969 20 H 2.161572 2.980799 3.463072 3.412616 2.917399 21 H 1.100154 2.661781 3.756281 4.537408 4.190790 22 H 2.439064 1.089320 2.265928 3.368775 3.347320 23 H 3.768190 2.262717 1.098099 2.228634 3.313683 11 12 13 14 15 11 C 0.000000 12 O 3.414107 0.000000 13 O 1.221066 4.436501 0.000000 14 H 4.536386 6.201538 5.146480 0.000000 15 H 5.073200 5.172463 6.089175 2.516247 0.000000 16 H 4.446820 3.148599 5.587833 4.321766 2.511364 17 H 4.649323 4.349966 5.423757 4.456777 3.769333 18 H 3.390650 2.763920 4.227916 4.935571 4.311831 19 H 4.101629 5.408800 4.437118 3.794679 4.487574 20 H 2.581019 4.250695 2.847647 4.315967 4.931879 21 H 3.047681 5.675842 3.183966 2.518199 4.312476 22 H 2.245899 4.558192 2.939469 2.874523 3.781229 23 H 3.342691 2.906314 4.536253 4.044352 2.936062 16 17 18 19 20 16 H 0.000000 17 H 2.577633 0.000000 18 H 2.506400 1.799841 0.000000 19 H 4.222944 2.264434 2.887686 0.000000 20 H 4.177423 2.901358 2.278124 1.789151 0.000000 21 H 4.894057 4.214085 4.169176 2.604919 2.500472 22 H 4.313356 5.014343 4.393395 4.442363 3.700746 23 H 2.440240 4.423090 3.665899 5.151558 4.505423 21 22 23 21 H 0.000000 22 H 2.545147 0.000000 23 H 4.539556 2.738012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337664 0.638470 -0.687372 2 6 0 2.248893 -0.753679 -0.734512 3 6 0 1.288588 -1.385612 0.067768 4 6 0 1.003197 -0.809828 1.414161 5 6 0 1.084776 0.707136 1.460578 6 6 0 1.489033 1.327443 0.175155 7 6 0 -0.295287 0.699743 -1.091399 8 6 0 -0.327143 -0.738872 -1.051765 9 6 0 -1.497598 -1.094510 -0.195499 10 8 0 -2.114577 0.083694 0.262487 11 6 0 -1.406981 1.191437 -0.256047 12 8 0 -2.017163 -2.142868 0.151650 13 8 0 -1.819054 2.288725 0.086237 14 1 0 2.985280 1.182297 -1.390397 15 1 0 2.824721 -1.327401 -1.474864 16 1 0 1.108615 -2.469076 -0.040113 17 1 0 1.748064 -1.245288 2.136498 18 1 0 -0.010732 -1.142885 1.768290 19 1 0 1.852566 1.014907 2.227409 20 1 0 0.112038 1.131098 1.829762 21 1 0 1.362337 2.416739 0.087282 22 1 0 0.153723 1.320344 -1.865907 23 1 0 -0.081115 -1.407494 -1.887370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176418 0.8604090 0.6627417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7317142664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998345 0.026495 -0.015210 0.048723 Ang= 6.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478018377543E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354865 -0.003777836 -0.004169906 2 6 0.000547034 -0.004172109 0.003521918 3 6 0.002353522 0.004335834 0.000992485 4 6 -0.000794294 0.003088008 -0.001510495 5 6 -0.004082632 -0.000032307 0.001509431 6 6 0.006358858 0.009051268 -0.004113728 7 6 -0.004972656 -0.010984247 -0.018817389 8 6 -0.000250143 -0.000318311 0.021223073 9 6 0.000406071 0.000777774 0.003368589 10 8 -0.001777786 0.000658730 -0.000586540 11 6 -0.002584279 -0.001474688 -0.003636443 12 8 -0.000662036 -0.000684297 -0.000418450 13 8 0.000646006 0.000337330 0.000308442 14 1 0.001292830 0.001308281 -0.000329910 15 1 0.000740062 0.000782210 0.000371554 16 1 -0.000847199 -0.000389154 -0.000071751 17 1 0.000204857 -0.000437894 0.000006029 18 1 0.000336803 0.000103571 -0.000429392 19 1 -0.000039070 -0.000510143 -0.000540504 20 1 0.002714347 0.001510566 0.000565021 21 1 -0.000447733 0.000140890 0.000635788 22 1 0.001898557 0.001875387 -0.001340311 23 1 -0.000686256 -0.001188863 0.003462489 ------------------------------------------------------------------- Cartesian Forces: Max 0.021223073 RMS 0.004320395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021251134 RMS 0.002302137 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06693 -0.00227 0.00143 0.00686 0.00834 Eigenvalues --- 0.00944 0.01181 0.01489 0.01755 0.02120 Eigenvalues --- 0.02234 0.02643 0.02931 0.03107 0.03465 Eigenvalues --- 0.03744 0.03922 0.04035 0.04117 0.04327 Eigenvalues --- 0.04434 0.04482 0.05286 0.05929 0.07550 Eigenvalues --- 0.08461 0.08716 0.08906 0.09467 0.09726 Eigenvalues --- 0.09905 0.10707 0.12029 0.12531 0.14095 Eigenvalues --- 0.15061 0.16139 0.17942 0.18214 0.23888 Eigenvalues --- 0.30602 0.33073 0.33175 0.35029 0.35581 Eigenvalues --- 0.35634 0.36617 0.37385 0.37556 0.37627 Eigenvalues --- 0.38208 0.39013 0.40152 0.42809 0.43360 Eigenvalues --- 0.44472 0.47387 0.52854 0.57074 0.69206 Eigenvalues --- 0.72108 1.18230 1.19020 Eigenvectors required to have negative eigenvalues: R7 R15 D8 D14 D64 1 0.52555 0.49915 -0.17965 0.17200 0.15319 D5 D44 D11 D67 D17 1 -0.15139 0.15018 0.15004 0.14829 -0.14419 RFO step: Lambda0=2.618858465D-04 Lambda=-4.43833757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.05720758 RMS(Int)= 0.00315100 Iteration 2 RMS(Cart)= 0.00267978 RMS(Int)= 0.00083706 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00083698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63763 -0.00530 0.00000 0.00254 0.00363 2.64125 R2 2.63128 0.00198 0.00000 0.00543 0.00595 2.63723 R3 2.07818 -0.00009 0.00000 -0.00009 -0.00009 2.07809 R4 2.64911 0.00211 0.00000 -0.00866 -0.00815 2.64096 R5 2.07772 -0.00013 0.00000 0.00005 0.00005 2.07776 R6 2.81927 0.00004 0.00000 -0.00474 -0.00487 2.81440 R7 3.91051 -0.00386 0.00000 0.16444 0.16413 4.07464 R8 2.08549 -0.00005 0.00000 -0.00241 -0.00241 2.08309 R9 2.87213 -0.00016 0.00000 0.00305 0.00279 2.87492 R10 2.12644 0.00016 0.00000 0.00172 0.00172 2.12817 R11 2.12490 0.00013 0.00000 -0.00115 -0.00115 2.12375 R12 2.80325 0.00075 0.00000 0.00937 0.00930 2.81255 R13 2.13150 0.00020 0.00000 -0.00299 -0.00299 2.12851 R14 2.12312 0.00067 0.00000 0.00034 0.00034 2.12346 R15 4.30176 -0.00871 0.00000 -0.18962 -0.18981 4.11195 R16 2.07899 0.00061 0.00000 0.00283 0.00283 2.08182 R17 2.72029 -0.02125 0.00000 -0.02429 -0.02445 2.69584 R18 2.78723 0.00124 0.00000 0.01941 0.01942 2.80664 R19 2.05852 -0.00016 0.00000 0.00633 0.00633 2.06484 R20 2.82173 0.00092 0.00000 -0.01272 -0.01234 2.80939 R21 2.07511 -0.00231 0.00000 -0.00796 -0.00796 2.06714 R22 2.65813 -0.00294 0.00000 0.00574 0.00532 2.66345 R23 2.30633 0.00029 0.00000 0.00006 0.00006 2.30638 R24 2.67025 -0.00196 0.00000 -0.00609 -0.00676 2.66349 R25 2.30748 0.00023 0.00000 -0.00083 -0.00083 2.30665 A1 2.06653 -0.00054 0.00000 -0.00340 -0.00330 2.06324 A2 2.10492 -0.00011 0.00000 -0.00184 -0.00232 2.10261 A3 2.10623 0.00047 0.00000 0.00096 0.00047 2.10671 A4 2.06446 -0.00109 0.00000 -0.00432 -0.00404 2.06042 A5 2.10585 0.00013 0.00000 -0.00225 -0.00255 2.10330 A6 2.10472 0.00076 0.00000 0.00358 0.00332 2.10803 A7 2.06411 0.00275 0.00000 0.01226 0.01130 2.07541 A8 1.65526 0.00065 0.00000 -0.03836 -0.03876 1.61650 A9 2.09247 -0.00120 0.00000 0.01414 0.01370 2.10617 A10 1.79083 -0.00378 0.00000 -0.01924 -0.01898 1.77185 A11 2.02186 -0.00116 0.00000 0.00446 0.00353 2.02540 A12 1.69775 0.00223 0.00000 -0.00601 -0.00543 1.69232 A13 1.98504 -0.00171 0.00000 0.00005 0.00048 1.98553 A14 1.87899 0.00051 0.00000 -0.00912 -0.00922 1.86977 A15 1.92026 0.00003 0.00000 0.00539 0.00518 1.92545 A16 1.90828 0.00064 0.00000 -0.00305 -0.00305 1.90522 A17 1.91178 0.00074 0.00000 0.00520 0.00489 1.91667 A18 1.85469 -0.00011 0.00000 0.00130 0.00139 1.85608 A19 1.98835 -0.00112 0.00000 -0.00803 -0.00755 1.98080 A20 1.90672 0.00012 0.00000 0.00052 0.00062 1.90734 A21 1.91793 0.00098 0.00000 0.00058 0.00005 1.91798 A22 1.86451 0.00096 0.00000 0.00850 0.00831 1.87282 A23 1.94217 -0.00145 0.00000 -0.01177 -0.01193 1.93024 A24 1.83692 0.00068 0.00000 0.01233 0.01244 1.84936 A25 2.08973 0.00192 0.00000 -0.00384 -0.00500 2.08473 A26 1.56743 0.00142 0.00000 0.05685 0.05633 1.62376 A27 2.10672 -0.00073 0.00000 -0.00855 -0.00904 2.09767 A28 1.72461 -0.00280 0.00000 0.00990 0.01009 1.73470 A29 2.03965 -0.00105 0.00000 -0.00875 -0.00952 2.03013 A30 1.70955 0.00097 0.00000 -0.00248 -0.00199 1.70757 A31 1.85209 0.00237 0.00000 0.02767 0.02584 1.87793 A32 1.75560 -0.00344 0.00000 0.00658 0.00765 1.76325 A33 1.48610 0.00099 0.00000 0.06660 0.06803 1.55413 A34 1.87642 0.00094 0.00000 -0.01104 -0.01073 1.86569 A35 2.21187 -0.00152 0.00000 -0.01514 -0.01912 2.19275 A36 2.12168 0.00046 0.00000 -0.01727 -0.02016 2.10152 A37 1.88594 0.00222 0.00000 -0.01762 -0.01953 1.86641 A38 1.80016 -0.00357 0.00000 -0.06508 -0.06399 1.73617 A39 1.61726 0.00032 0.00000 -0.04137 -0.03919 1.57807 A40 1.84539 0.00200 0.00000 0.01693 0.01613 1.86152 A41 2.19272 -0.00246 0.00000 0.01399 0.01034 2.20306 A42 2.05665 0.00088 0.00000 0.04795 0.04414 2.10079 A43 1.90820 0.00115 0.00000 -0.00446 -0.00386 1.90433 A44 2.34815 -0.00096 0.00000 0.00628 0.00593 2.35409 A45 2.02657 -0.00017 0.00000 -0.00154 -0.00186 2.02471 A46 1.89391 -0.00561 0.00000 -0.00370 -0.00417 1.88974 A47 1.90068 0.00152 0.00000 0.00241 0.00239 1.90306 A48 2.36413 -0.00105 0.00000 -0.00865 -0.00877 2.35535 A49 2.01819 -0.00047 0.00000 0.00669 0.00657 2.02476 D1 0.02433 -0.00015 0.00000 -0.01221 -0.01225 0.01208 D2 3.02983 -0.00179 0.00000 -0.03669 -0.03679 2.99304 D3 -3.00557 0.00155 0.00000 0.03115 0.03114 -2.97443 D4 -0.00007 -0.00009 0.00000 0.00667 0.00660 0.00653 D5 0.57484 0.00028 0.00000 0.02493 0.02493 0.59977 D6 -1.17138 0.00251 0.00000 -0.01908 -0.01898 -1.19035 D7 -2.90172 0.00058 0.00000 -0.04956 -0.04937 -2.95109 D8 -2.67854 -0.00146 0.00000 -0.01865 -0.01875 -2.69729 D9 1.85844 0.00076 0.00000 -0.06266 -0.06266 1.79578 D10 0.12810 -0.00116 0.00000 -0.09314 -0.09306 0.03504 D11 -0.62795 -0.00035 0.00000 0.00613 0.00620 -0.62175 D12 1.24148 -0.00366 0.00000 -0.03571 -0.03600 1.20548 D13 3.00877 -0.00090 0.00000 -0.06304 -0.06346 2.94530 D14 2.64965 0.00134 0.00000 0.03107 0.03128 2.68094 D15 -1.76410 -0.00197 0.00000 -0.01078 -0.01092 -1.77502 D16 0.00318 0.00079 0.00000 -0.03810 -0.03838 -0.03520 D17 0.61225 -0.00005 0.00000 -0.01553 -0.01557 0.59668 D18 -1.50489 -0.00013 0.00000 -0.00524 -0.00555 -1.51043 D19 2.76426 -0.00029 0.00000 -0.00455 -0.00477 2.75949 D20 -1.17872 0.00048 0.00000 0.03731 0.03801 -1.14072 D21 2.98733 0.00041 0.00000 0.04761 0.04802 3.03536 D22 0.97330 0.00025 0.00000 0.04829 0.04880 1.02209 D23 -3.00477 0.00041 0.00000 0.05348 0.05366 -2.95111 D24 1.16128 0.00034 0.00000 0.06378 0.06368 1.22496 D25 -0.85276 0.00017 0.00000 0.06446 0.06446 -0.78830 D26 -1.00538 0.00016 0.00000 -0.07726 -0.07592 -1.08130 D27 -2.95409 -0.00134 0.00000 -0.06063 -0.06050 -3.01459 D28 1.24517 -0.00169 0.00000 -0.08646 -0.08693 1.15824 D29 1.09587 0.00238 0.00000 -0.08065 -0.07902 1.01685 D30 -0.85285 0.00088 0.00000 -0.06402 -0.06360 -0.91644 D31 -2.93677 0.00053 0.00000 -0.08985 -0.09003 -3.02679 D32 -3.11715 0.00086 0.00000 -0.08301 -0.08188 3.08415 D33 1.21731 -0.00064 0.00000 -0.06638 -0.06646 1.15085 D34 -0.86661 -0.00099 0.00000 -0.09221 -0.09289 -0.95950 D35 -0.04323 0.00053 0.00000 0.03079 0.03070 -0.01253 D36 -2.12654 -0.00004 0.00000 0.02483 0.02461 -2.10193 D37 2.14960 -0.00147 0.00000 0.00943 0.00928 2.15888 D38 2.05749 0.00051 0.00000 0.01698 0.01710 2.07459 D39 -0.02582 -0.00007 0.00000 0.01102 0.01101 -0.01482 D40 -2.03287 -0.00149 0.00000 -0.00438 -0.00432 -2.03719 D41 -2.19987 0.00115 0.00000 0.01974 0.01979 -2.18008 D42 2.00000 0.00058 0.00000 0.01378 0.01369 2.01370 D43 -0.00704 -0.00085 0.00000 -0.00161 -0.00164 -0.00868 D44 -0.53905 -0.00040 0.00000 -0.03382 -0.03385 -0.57290 D45 1.11647 0.00002 0.00000 0.03769 0.03704 1.15352 D46 2.92493 -0.00072 0.00000 0.03788 0.03762 2.96255 D47 1.56803 -0.00027 0.00000 -0.03220 -0.03197 1.53606 D48 -3.05964 0.00014 0.00000 0.03931 0.03892 -3.02071 D49 -1.25118 -0.00059 0.00000 0.03950 0.03950 -1.21168 D50 -2.71900 0.00034 0.00000 -0.01875 -0.01865 -2.73765 D51 -1.06348 0.00075 0.00000 0.05277 0.05224 -1.01124 D52 0.74498 0.00002 0.00000 0.05296 0.05282 0.79779 D53 1.06790 0.00000 0.00000 -0.07758 -0.07802 0.98988 D54 3.02055 0.00045 0.00000 -0.07827 -0.07823 2.94232 D55 -1.14668 0.00103 0.00000 -0.08461 -0.08529 -1.23197 D56 -1.02806 -0.00196 0.00000 -0.08460 -0.08543 -1.11350 D57 0.92458 -0.00151 0.00000 -0.08529 -0.08564 0.83895 D58 3.04054 -0.00093 0.00000 -0.09164 -0.09270 2.94784 D59 -3.10334 -0.00043 0.00000 -0.07729 -0.07748 3.10236 D60 -1.15070 0.00002 0.00000 -0.07798 -0.07768 -1.22838 D61 0.96526 0.00060 0.00000 -0.08432 -0.08474 0.88051 D62 -0.03304 -0.00025 0.00000 0.08535 0.08541 0.05236 D63 1.88497 -0.00247 0.00000 0.01194 0.01235 1.89732 D64 -1.90204 -0.00118 0.00000 0.14841 0.14893 -1.75311 D65 -1.89988 0.00225 0.00000 0.07080 0.07040 -1.82948 D66 0.01814 0.00003 0.00000 -0.00261 -0.00266 0.01548 D67 2.51431 0.00131 0.00000 0.13387 0.13393 2.64824 D68 1.64370 0.00234 0.00000 0.18804 0.18680 1.83050 D69 -2.72147 0.00012 0.00000 0.11463 0.11374 -2.60773 D70 -0.22530 0.00140 0.00000 0.25111 0.25032 0.02503 D71 -1.95084 -0.00108 0.00000 -0.01131 -0.01009 -1.96094 D72 1.16815 -0.00068 0.00000 0.01601 0.01703 1.18518 D73 -0.01702 0.00042 0.00000 0.01818 0.01786 0.00084 D74 3.10198 0.00082 0.00000 0.04550 0.04498 -3.13623 D75 2.74771 -0.00022 0.00000 -0.09124 -0.09108 2.65662 D76 -0.41648 0.00018 0.00000 -0.06392 -0.06396 -0.48045 D77 1.96490 0.00120 0.00000 -0.05357 -0.05471 1.91020 D78 -1.20323 0.00168 0.00000 -0.03965 -0.04013 -1.24336 D79 -0.01354 -0.00055 0.00000 -0.01394 -0.01343 -0.02697 D80 3.10151 -0.00007 0.00000 -0.00002 0.00114 3.10265 D81 -2.56931 -0.00020 0.00000 -0.12405 -0.12635 -2.69566 D82 0.54574 0.00028 0.00000 -0.11013 -0.11177 0.43396 D83 0.00314 0.00078 0.00000 0.02531 0.02452 0.02766 D84 -3.11739 0.00042 0.00000 0.01411 0.01289 -3.10450 D85 0.00842 -0.00081 0.00000 -0.02696 -0.02627 -0.01785 D86 -3.11559 -0.00111 0.00000 -0.04800 -0.04741 3.12018 Item Value Threshold Converged? Maximum Force 0.021251 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.271133 0.001800 NO RMS Displacement 0.056981 0.001200 NO Predicted change in Energy=-3.102002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591570 -2.420795 0.685158 2 6 0 0.578447 -2.403542 -0.712364 3 6 0 -0.233130 -1.461576 -1.350446 4 6 0 -1.542978 -1.106359 -0.737111 5 6 0 -1.532087 -1.122634 0.784103 6 6 0 -0.216486 -1.507581 1.363889 7 6 0 0.969352 0.198391 0.717199 8 6 0 1.003219 0.184356 -0.708908 9 6 0 0.157735 1.318377 -1.166432 10 8 0 -0.392905 1.966272 -0.042361 11 6 0 0.087942 1.324956 1.116980 12 8 0 -0.136671 1.789425 -2.253181 13 8 0 -0.285903 1.791793 2.181042 14 1 0 1.326547 -3.032332 1.228415 15 1 0 1.298570 -3.005710 -1.284839 16 1 0 -0.141810 -1.282764 -2.434327 17 1 0 -2.297469 -1.854976 -1.109391 18 1 0 -1.886443 -0.101491 -1.104931 19 1 0 -2.291897 -1.867536 1.153558 20 1 0 -1.861186 -0.123626 1.179510 21 1 0 -0.101686 -1.367062 2.450496 22 1 0 1.774596 -0.134668 1.376423 23 1 0 1.825025 -0.179475 -1.332482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397691 0.000000 3 C 2.396646 1.397535 0.000000 4 C 2.882166 2.486712 1.489315 0.000000 5 C 2.490969 2.886952 2.521600 1.521340 0.000000 6 C 1.395560 2.396976 2.714775 2.516895 1.488335 7 C 2.646484 2.994414 2.911461 3.182639 2.829625 8 C 2.983234 2.622530 2.156206 2.854796 3.219485 9 C 4.194997 3.773043 2.813321 2.992672 3.552270 10 O 4.554649 4.526335 3.672432 3.353567 3.394425 11 C 3.804045 4.181960 3.735778 3.465378 2.953980 12 O 5.185569 4.523990 3.375388 3.558333 4.433099 13 O 4.555603 5.169114 4.801937 4.300598 3.463856 14 H 1.099680 2.172937 3.398586 3.975781 3.466431 15 H 2.173216 1.099505 2.175950 3.461493 3.979839 16 H 3.400610 2.177170 1.102321 2.207925 3.509530 17 H 3.447767 2.954564 2.115270 1.126178 2.169666 18 H 3.837205 3.395473 2.154891 1.123843 2.176409 19 H 2.973193 3.465234 3.267011 2.171382 1.126360 20 H 3.396672 3.837840 3.292621 2.177259 1.123686 21 H 2.169648 3.397140 3.804388 3.508008 2.209673 22 H 2.665290 3.307808 3.636957 4.051852 3.501581 23 H 3.258190 2.623924 2.424893 3.543589 4.079177 6 7 8 9 10 6 C 0.000000 7 C 2.175950 0.000000 8 C 2.940548 1.426578 0.000000 9 C 3.811641 2.336911 1.486665 0.000000 10 O 3.751842 2.357558 2.359803 1.409435 0.000000 11 C 2.859529 1.485212 2.339352 2.284488 1.409459 12 O 4.894876 3.546524 2.502074 1.220485 2.232634 13 O 3.399769 2.501486 3.549295 3.409768 2.232804 14 H 2.173515 3.290365 3.768931 5.101968 5.436674 15 H 3.399345 3.792467 3.255066 4.473618 5.396800 16 H 3.805596 3.655217 2.537834 2.909161 4.042374 17 H 3.250890 4.269059 3.900488 4.012661 4.400893 18 H 3.295591 3.400831 2.930647 2.489673 2.763215 19 H 2.116870 3.885126 4.305442 4.640376 4.442351 20 H 2.157398 2.886065 3.444676 3.414507 2.831341 21 H 1.101653 2.569452 3.689112 4.512322 4.172561 22 H 2.418564 1.092668 2.246198 3.345398 3.335410 23 H 3.633463 2.253032 1.093885 2.247441 3.344825 11 12 13 14 15 11 C 0.000000 12 O 3.409424 0.000000 13 O 1.220624 4.436733 0.000000 14 H 4.531282 6.124693 5.174908 0.000000 15 H 5.097943 5.098130 6.126902 2.513551 0.000000 16 H 4.411890 3.077529 5.547548 4.316566 2.522808 17 H 4.556192 4.388503 5.307756 4.470458 3.779744 18 H 3.296944 2.820592 4.116293 4.935346 4.314066 19 H 3.982082 5.442814 4.297723 3.802037 4.486945 20 H 2.429280 4.291513 2.674587 4.315623 4.935938 21 H 3.010180 5.664734 3.175674 2.511266 4.312611 22 H 2.245576 4.530905 2.933312 2.935832 3.943577 23 H 3.358666 2.927885 4.548271 3.865937 2.875245 16 17 18 19 20 16 H 0.000000 17 H 2.594176 0.000000 18 H 2.491274 1.801020 0.000000 19 H 4.223476 2.262991 2.895528 0.000000 20 H 4.166494 2.902927 2.284688 1.796499 0.000000 21 H 4.885715 4.210976 4.174697 2.594137 2.501475 22 H 4.417301 5.071532 4.422830 4.425931 3.641127 23 H 2.509930 4.455562 3.719255 5.096959 4.461096 21 22 23 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.408345 2.709745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332563 0.588629 -0.711799 2 6 0 2.269177 -0.805835 -0.641127 3 6 0 1.303929 -1.378529 0.191592 4 6 0 0.964695 -0.700191 1.473324 5 6 0 1.031176 0.817915 1.399775 6 6 0 1.439499 1.329819 0.063224 7 6 0 -0.282844 0.690945 -1.103025 8 6 0 -0.315743 -0.735033 -1.077975 9 6 0 -1.467100 -1.119717 -0.219738 10 8 0 -2.079429 0.046833 0.280984 11 6 0 -1.398592 1.163613 -0.244219 12 8 0 -1.974735 -2.177308 0.117001 13 8 0 -1.831343 2.256979 0.083196 14 1 0 2.964177 1.080645 -1.465644 15 1 0 2.854574 -1.427071 -1.334155 16 1 0 1.089772 -2.458809 0.144207 17 1 0 1.698061 -1.065298 2.246078 18 1 0 -0.052919 -1.020309 1.826889 19 1 0 1.785277 1.193850 2.147232 20 1 0 0.044643 1.259173 1.707534 21 1 0 1.335288 2.414770 -0.096963 22 1 0 0.074508 1.304998 -1.933183 23 1 0 0.030107 -1.403684 -1.871623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187786 0.8741500 0.6709791 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9078762012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.016516 0.004699 -0.005400 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499827817074E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494815 -0.001600027 -0.004674134 2 6 0.000984891 -0.000899034 0.003969254 3 6 0.002267912 0.001833523 0.001319196 4 6 -0.000982354 0.001427871 -0.000768742 5 6 -0.001145311 -0.000031322 0.000503592 6 6 0.002126411 0.003834864 -0.001514482 7 6 0.000348747 -0.004375430 -0.011425392 8 6 -0.003456668 -0.002506558 0.011874939 9 6 -0.000088147 -0.000201414 0.001742107 10 8 -0.000919308 0.000988712 -0.000291772 11 6 0.000501908 -0.000278429 -0.001785799 12 8 -0.000474106 -0.000408874 -0.000365713 13 8 -0.000205072 0.000003778 0.000251757 14 1 0.000037319 0.000222355 -0.000275651 15 1 0.000212573 0.000390138 0.000190076 16 1 -0.000224511 -0.000537425 0.000004992 17 1 -0.000180905 0.000032527 -0.000010210 18 1 0.000654357 0.000431563 -0.000178929 19 1 -0.000040217 -0.000270633 -0.000278596 20 1 0.000636495 0.000427306 0.000405403 21 1 -0.000385979 0.000489622 0.000204125 22 1 0.000024836 0.000180740 -0.000614401 23 1 -0.000187684 0.000846145 0.001718380 ------------------------------------------------------------------- Cartesian Forces: Max 0.011874939 RMS 0.002420131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012101645 RMS 0.001287377 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06739 0.00176 0.00439 0.00671 0.00836 Eigenvalues --- 0.00936 0.01181 0.01502 0.01776 0.02098 Eigenvalues --- 0.02230 0.02614 0.02922 0.03112 0.03461 Eigenvalues --- 0.03723 0.03928 0.04053 0.04124 0.04330 Eigenvalues --- 0.04455 0.04487 0.05312 0.05965 0.07555 Eigenvalues --- 0.08493 0.08737 0.08895 0.09293 0.09688 Eigenvalues --- 0.09841 0.10695 0.12025 0.12582 0.14099 Eigenvalues --- 0.15067 0.16134 0.17896 0.18216 0.23943 Eigenvalues --- 0.30608 0.33082 0.33176 0.35032 0.35581 Eigenvalues --- 0.35637 0.36619 0.37399 0.37568 0.37637 Eigenvalues --- 0.38214 0.39245 0.40216 0.42801 0.43422 Eigenvalues --- 0.44467 0.47390 0.52827 0.57124 0.69324 Eigenvalues --- 0.72435 1.18229 1.19019 Eigenvectors required to have negative eigenvalues: R7 R15 D8 D14 D5 1 0.52485 0.50529 -0.17791 0.17118 -0.15162 D44 D11 D64 D67 D17 1 0.15148 0.14960 0.14516 0.14472 -0.14265 RFO step: Lambda0=8.702758841D-05 Lambda=-9.11772489D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01894626 RMS(Int)= 0.00019113 Iteration 2 RMS(Cart)= 0.00025192 RMS(Int)= 0.00006270 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64125 -0.00499 0.00000 -0.00104 -0.00100 2.64025 R2 2.63723 0.00133 0.00000 -0.00212 -0.00203 2.63519 R3 2.07809 -0.00023 0.00000 -0.00073 -0.00073 2.07737 R4 2.64096 0.00052 0.00000 -0.00761 -0.00766 2.63330 R5 2.07776 -0.00017 0.00000 -0.00022 -0.00022 2.07755 R6 2.81440 0.00019 0.00000 0.00095 0.00096 2.81536 R7 4.07464 -0.00310 0.00000 0.03075 0.03069 4.10533 R8 2.08309 -0.00011 0.00000 0.00010 0.00010 2.08318 R9 2.87492 -0.00048 0.00000 0.00119 0.00117 2.87609 R10 2.12817 0.00010 0.00000 -0.00021 -0.00021 2.12795 R11 2.12375 0.00024 0.00000 0.00063 0.00063 2.12438 R12 2.81255 0.00020 0.00000 0.00210 0.00208 2.81462 R13 2.12851 0.00011 0.00000 -0.00020 -0.00020 2.12831 R14 2.12346 0.00034 0.00000 0.00025 0.00025 2.12371 R15 4.11195 -0.00363 0.00000 -0.01637 -0.01632 4.09563 R16 2.08182 0.00022 0.00000 0.00137 0.00137 2.08319 R17 2.69584 -0.01210 0.00000 -0.03221 -0.03226 2.66358 R18 2.80664 0.00056 0.00000 0.00702 0.00703 2.81367 R19 2.06484 -0.00041 0.00000 0.00047 0.00047 2.06531 R20 2.80939 0.00043 0.00000 0.00225 0.00224 2.81163 R21 2.06714 -0.00140 0.00000 -0.00253 -0.00253 2.06462 R22 2.66345 -0.00133 0.00000 0.00051 0.00053 2.66397 R23 2.30638 0.00028 0.00000 0.00011 0.00011 2.30649 R24 2.66349 -0.00085 0.00000 0.00008 0.00011 2.66360 R25 2.30665 0.00028 0.00000 -0.00014 -0.00014 2.30651 A1 2.06324 -0.00019 0.00000 -0.00240 -0.00240 2.06084 A2 2.10261 -0.00013 0.00000 -0.00110 -0.00118 2.10143 A3 2.10671 0.00023 0.00000 0.00103 0.00096 2.10767 A4 2.06042 -0.00029 0.00000 -0.00067 -0.00079 2.05963 A5 2.10330 -0.00003 0.00000 -0.00177 -0.00174 2.10156 A6 2.10803 0.00024 0.00000 0.00063 0.00064 2.10867 A7 2.07541 0.00161 0.00000 0.01620 0.01608 2.09149 A8 1.61650 0.00022 0.00000 -0.00112 -0.00101 1.61548 A9 2.10617 -0.00073 0.00000 -0.00159 -0.00163 2.10455 A10 1.77185 -0.00173 0.00000 -0.02838 -0.02831 1.74353 A11 2.02540 -0.00070 0.00000 -0.00595 -0.00605 2.01935 A12 1.69232 0.00103 0.00000 0.00831 0.00825 1.70057 A13 1.98553 -0.00112 0.00000 -0.00394 -0.00406 1.98147 A14 1.86977 0.00048 0.00000 0.00344 0.00349 1.87326 A15 1.92545 -0.00008 0.00000 -0.00385 -0.00383 1.92162 A16 1.90522 0.00025 0.00000 -0.00003 0.00003 1.90526 A17 1.91667 0.00057 0.00000 0.00376 0.00375 1.92042 A18 1.85608 -0.00004 0.00000 0.00096 0.00094 1.85702 A19 1.98080 -0.00079 0.00000 -0.00181 -0.00196 1.97884 A20 1.90734 0.00007 0.00000 -0.00140 -0.00133 1.90601 A21 1.91798 0.00056 0.00000 0.00330 0.00330 1.92128 A22 1.87282 0.00059 0.00000 0.00016 0.00019 1.87301 A23 1.93024 -0.00047 0.00000 -0.00382 -0.00375 1.92649 A24 1.84936 0.00010 0.00000 0.00391 0.00388 1.85324 A25 2.08473 0.00105 0.00000 0.00288 0.00279 2.08752 A26 1.62376 0.00025 0.00000 0.00501 0.00509 1.62885 A27 2.09767 -0.00021 0.00000 0.00307 0.00307 2.10075 A28 1.73470 -0.00116 0.00000 0.00573 0.00563 1.74033 A29 2.03013 -0.00070 0.00000 -0.00740 -0.00734 2.02280 A30 1.70757 0.00057 0.00000 -0.00680 -0.00678 1.70079 A31 1.87793 0.00080 0.00000 -0.00266 -0.00279 1.87513 A32 1.76325 -0.00143 0.00000 -0.01188 -0.01179 1.75147 A33 1.55413 0.00041 0.00000 0.00435 0.00434 1.55848 A34 1.86569 0.00058 0.00000 -0.00004 -0.00012 1.86557 A35 2.19275 -0.00063 0.00000 0.00850 0.00855 2.20130 A36 2.10152 0.00008 0.00000 -0.00397 -0.00399 2.09753 A37 1.86641 0.00148 0.00000 0.00748 0.00734 1.87376 A38 1.73617 -0.00165 0.00000 -0.01136 -0.01134 1.72483 A39 1.57807 0.00003 0.00000 -0.00832 -0.00822 1.56984 A40 1.86152 0.00123 0.00000 0.00756 0.00759 1.86911 A41 2.20306 -0.00138 0.00000 -0.00546 -0.00548 2.19758 A42 2.10079 0.00014 0.00000 0.00410 0.00402 2.10481 A43 1.90433 0.00063 0.00000 -0.00165 -0.00170 1.90264 A44 2.35409 -0.00052 0.00000 -0.00011 -0.00009 2.35400 A45 2.02471 -0.00011 0.00000 0.00181 0.00183 2.02654 A46 1.88974 -0.00332 0.00000 -0.00650 -0.00651 1.88323 A47 1.90306 0.00086 0.00000 0.00099 0.00097 1.90403 A48 2.35535 -0.00044 0.00000 -0.00211 -0.00210 2.35325 A49 2.02476 -0.00042 0.00000 0.00113 0.00114 2.02590 D1 0.01208 -0.00025 0.00000 -0.01009 -0.00999 0.00210 D2 2.99304 -0.00079 0.00000 -0.02267 -0.02258 2.97046 D3 -2.97443 0.00039 0.00000 0.00768 0.00773 -2.96670 D4 0.00653 -0.00015 0.00000 -0.00489 -0.00486 0.00166 D5 0.59977 0.00022 0.00000 0.00674 0.00673 0.60650 D6 -1.19035 0.00124 0.00000 -0.00340 -0.00337 -1.19372 D7 -2.95109 0.00045 0.00000 0.00102 0.00097 -2.95012 D8 -2.69729 -0.00046 0.00000 -0.01128 -0.01125 -2.70854 D9 1.79578 0.00055 0.00000 -0.02142 -0.02135 1.77443 D10 0.03504 -0.00023 0.00000 -0.01700 -0.01701 0.01803 D11 -0.62175 0.00003 0.00000 0.02142 0.02151 -0.60024 D12 1.20548 -0.00155 0.00000 -0.00899 -0.00902 1.19646 D13 2.94530 -0.00031 0.00000 -0.00017 -0.00022 2.94509 D14 2.68094 0.00059 0.00000 0.03426 0.03439 2.71532 D15 -1.77502 -0.00098 0.00000 0.00385 0.00385 -1.77117 D16 -0.03520 0.00026 0.00000 0.01267 0.01266 -0.02254 D17 0.59668 -0.00021 0.00000 -0.03224 -0.03233 0.56435 D18 -1.51043 -0.00017 0.00000 -0.03215 -0.03228 -1.54271 D19 2.75949 -0.00035 0.00000 -0.03321 -0.03334 2.72614 D20 -1.14072 0.00008 0.00000 -0.01891 -0.01866 -1.15938 D21 3.03536 0.00012 0.00000 -0.01882 -0.01861 3.01675 D22 1.02209 -0.00006 0.00000 -0.01987 -0.01968 1.00242 D23 -2.95111 0.00007 0.00000 -0.01090 -0.01090 -2.96201 D24 1.22496 0.00011 0.00000 -0.01081 -0.01084 1.21412 D25 -0.78830 -0.00007 0.00000 -0.01186 -0.01191 -0.80021 D26 -1.08130 0.00026 0.00000 0.01732 0.01731 -1.06399 D27 -3.01459 -0.00087 0.00000 0.01133 0.01137 -3.00322 D28 1.15824 -0.00084 0.00000 0.01004 0.00998 1.16822 D29 1.01685 0.00169 0.00000 0.02892 0.02899 1.04584 D30 -0.91644 0.00056 0.00000 0.02293 0.02306 -0.89339 D31 -3.02679 0.00058 0.00000 0.02164 0.02166 -3.00513 D32 3.08415 0.00083 0.00000 0.01806 0.01807 3.10222 D33 1.15085 -0.00030 0.00000 0.01207 0.01213 1.16299 D34 -0.95950 -0.00027 0.00000 0.01078 0.01074 -0.94875 D35 -0.01253 0.00027 0.00000 0.03005 0.03000 0.01748 D36 -2.10193 -0.00002 0.00000 0.03200 0.03196 -2.06997 D37 2.15888 -0.00050 0.00000 0.02624 0.02618 2.18506 D38 2.07459 0.00033 0.00000 0.03184 0.03183 2.10642 D39 -0.01482 0.00004 0.00000 0.03379 0.03379 0.01897 D40 -2.03719 -0.00044 0.00000 0.02803 0.02801 -2.00919 D41 -2.18008 0.00075 0.00000 0.03509 0.03511 -2.14497 D42 2.01370 0.00046 0.00000 0.03705 0.03707 2.05077 D43 -0.00868 -0.00001 0.00000 0.03129 0.03128 0.02260 D44 -0.57290 -0.00002 0.00000 -0.01762 -0.01771 -0.59060 D45 1.15352 -0.00015 0.00000 -0.00757 -0.00759 1.14593 D46 2.96255 -0.00033 0.00000 -0.01441 -0.01446 2.94809 D47 1.53606 -0.00001 0.00000 -0.02040 -0.02046 1.51560 D48 -3.02071 -0.00014 0.00000 -0.01035 -0.01034 -3.03106 D49 -1.21168 -0.00032 0.00000 -0.01718 -0.01721 -1.22889 D50 -2.73765 0.00020 0.00000 -0.01765 -0.01770 -2.75535 D51 -1.01124 0.00006 0.00000 -0.00760 -0.00758 -1.01882 D52 0.79779 -0.00011 0.00000 -0.01444 -0.01445 0.78335 D53 0.98988 0.00006 0.00000 0.01848 0.01848 1.00836 D54 2.94232 0.00037 0.00000 0.01254 0.01255 2.95486 D55 -1.23197 0.00041 0.00000 0.00827 0.00826 -1.22371 D56 -1.11350 -0.00088 0.00000 0.01349 0.01353 -1.09997 D57 0.83895 -0.00057 0.00000 0.00756 0.00759 0.84654 D58 2.94784 -0.00054 0.00000 0.00328 0.00330 2.95114 D59 3.10236 -0.00002 0.00000 0.02158 0.02159 3.12396 D60 -1.22838 0.00029 0.00000 0.01565 0.01566 -1.21272 D61 0.88051 0.00032 0.00000 0.01137 0.01137 0.89189 D62 0.05236 -0.00038 0.00000 -0.02139 -0.02136 0.03100 D63 1.89732 -0.00115 0.00000 -0.02810 -0.02805 1.86926 D64 -1.75311 -0.00097 0.00000 -0.01382 -0.01378 -1.76688 D65 -1.82948 0.00066 0.00000 -0.00683 -0.00684 -1.83632 D66 0.01548 -0.00011 0.00000 -0.01353 -0.01353 0.00194 D67 2.64824 0.00007 0.00000 0.00074 0.00074 2.64898 D68 1.83050 0.00051 0.00000 -0.01375 -0.01378 1.81672 D69 -2.60773 -0.00026 0.00000 -0.02045 -0.02047 -2.62820 D70 0.02503 -0.00008 0.00000 -0.00618 -0.00620 0.01883 D71 -1.96094 -0.00019 0.00000 0.01660 0.01665 -1.94429 D72 1.18518 -0.00042 0.00000 0.01517 0.01525 1.20042 D73 0.00084 0.00030 0.00000 0.00881 0.00878 0.00962 D74 -3.13623 0.00007 0.00000 0.00738 0.00737 -3.12885 D75 2.65662 0.00017 0.00000 0.01966 0.01961 2.67623 D76 -0.48045 -0.00005 0.00000 0.01824 0.01820 -0.46224 D77 1.91020 0.00119 0.00000 0.01997 0.01984 1.93004 D78 -1.24336 0.00118 0.00000 0.02640 0.02631 -1.21705 D79 -0.02697 -0.00014 0.00000 0.01400 0.01407 -0.01290 D80 3.10265 -0.00016 0.00000 0.02043 0.02054 3.12319 D81 -2.69566 0.00025 0.00000 0.00419 0.00413 -2.69153 D82 0.43396 0.00024 0.00000 0.01062 0.01060 0.44456 D83 0.02766 0.00024 0.00000 -0.00879 -0.00876 0.01890 D84 -3.10450 0.00026 0.00000 -0.01385 -0.01385 -3.11835 D85 -0.01785 -0.00035 0.00000 0.00008 0.00015 -0.01770 D86 3.12018 -0.00017 0.00000 0.00120 0.00125 3.12143 Item Value Threshold Converged? Maximum Force 0.012102 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.105775 0.001800 NO RMS Displacement 0.018997 0.001200 NO Predicted change in Energy=-4.273213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589988 -2.421654 0.687861 2 6 0 0.580290 -2.413967 -0.709247 3 6 0 -0.230783 -1.481400 -1.352887 4 6 0 -1.535173 -1.090988 -0.748140 5 6 0 -1.530194 -1.112956 0.773654 6 6 0 -0.213992 -1.497924 1.354886 7 6 0 0.978464 0.193888 0.712174 8 6 0 0.998589 0.185391 -0.697163 9 6 0 0.129563 1.303471 -1.153660 10 8 0 -0.411493 1.954360 -0.026319 11 6 0 0.093254 1.317533 1.125381 12 8 0 -0.192645 1.755119 -2.240822 13 8 0 -0.266346 1.780873 2.195777 14 1 0 1.330504 -3.021553 1.235774 15 1 0 1.312094 -3.008972 -1.274127 16 1 0 -0.136472 -1.310099 -2.437778 17 1 0 -2.310180 -1.815422 -1.125743 18 1 0 -1.843655 -0.075056 -1.117586 19 1 0 -2.288720 -1.862551 1.135864 20 1 0 -1.858706 -0.115988 1.175027 21 1 0 -0.104297 -1.345631 2.441169 22 1 0 1.784204 -0.141329 1.370107 23 1 0 1.818061 -0.173700 -1.324203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397163 0.000000 3 C 2.392153 1.393483 0.000000 4 C 2.889478 2.495390 1.489823 0.000000 5 C 2.493034 2.888904 2.519205 1.521961 0.000000 6 C 1.394484 2.393881 2.707875 2.516711 1.489435 7 C 2.644346 2.996646 2.921188 3.178332 2.829308 8 C 2.980257 2.632828 2.172445 2.837551 3.200586 9 C 4.180879 3.770942 2.815145 2.944355 3.508340 10 O 4.545604 4.531258 3.687395 3.325331 3.361528 11 C 3.797327 4.186545 3.752444 3.458734 2.943905 12 O 5.160924 4.508262 3.356327 3.482931 4.370578 13 O 4.546246 5.172295 4.820446 4.303970 3.463234 14 H 1.099296 2.171425 3.392765 3.984357 3.469855 15 H 2.171584 1.099390 2.172591 3.473076 3.983326 16 H 3.396015 2.172577 1.102374 2.204371 3.506369 17 H 3.473852 2.981030 2.118267 1.126065 2.170148 18 H 3.832594 3.393046 2.152795 1.124175 2.179973 19 H 2.966524 3.455389 3.251809 2.170856 1.126255 20 H 3.398460 3.844463 3.302246 2.180338 1.123818 21 H 2.171163 3.396340 3.798591 3.504846 2.206338 22 H 2.662986 3.307265 3.642891 4.050567 3.505004 23 H 3.257278 2.632307 2.430774 3.523840 4.061283 6 7 8 9 10 6 C 0.000000 7 C 2.167316 0.000000 8 C 2.918014 1.409506 0.000000 9 C 3.776062 2.330910 1.487850 0.000000 10 O 3.723572 2.361485 2.359579 1.409715 0.000000 11 C 2.841456 1.488931 2.328743 2.279374 1.409514 12 O 4.848903 3.539650 2.503191 1.220544 2.234193 13 O 3.385313 2.503827 3.537616 3.406374 2.233579 14 H 2.172810 3.276760 3.759110 5.085026 5.420991 15 H 3.394690 3.783519 3.261155 4.473260 5.400226 16 H 3.798103 3.664322 2.560194 2.924121 4.067857 17 H 3.263177 4.269712 3.890358 3.959876 4.361765 18 H 3.285342 3.374123 2.884950 2.407328 2.713020 19 H 2.117881 3.883677 4.284911 4.594965 4.409474 20 H 2.155732 2.891330 3.429294 3.375035 2.797141 21 H 1.102378 2.555761 3.661901 4.471602 4.131925 22 H 2.415237 1.092916 2.235519 3.345846 3.341108 23 H 3.613907 2.233131 1.092548 2.249921 3.344257 11 12 13 14 15 11 C 0.000000 12 O 3.406545 0.000000 13 O 1.220550 4.437286 0.000000 14 H 4.513385 6.101090 5.151198 0.000000 15 H 5.095278 5.088743 6.121628 2.510000 0.000000 16 H 4.433208 3.072053 5.571428 4.309997 2.517657 17 H 4.545268 4.298385 5.305006 4.504008 3.816732 18 H 3.274420 2.708696 4.112268 4.929040 4.311743 19 H 3.973267 5.374298 4.299762 3.801586 4.481986 20 H 2.422312 4.236133 2.678735 4.314750 4.941830 21 H 2.977040 5.616360 3.140303 2.514031 4.310023 22 H 2.246660 4.532467 2.929394 2.918832 3.929153 23 H 3.346521 2.933168 4.533803 3.860241 2.880500 16 17 18 19 20 16 H 0.000000 17 H 2.588782 0.000000 18 H 2.486507 1.801829 0.000000 19 H 4.208122 2.262199 2.910542 0.000000 20 H 4.176644 2.895764 2.293027 1.799147 0.000000 21 H 4.879183 4.220128 4.159863 2.596677 2.488591 22 H 4.422105 5.078960 4.399361 4.427888 3.648218 23 H 2.520248 4.447135 3.668868 5.076397 4.446133 21 22 23 21 H 0.000000 22 H 2.482731 0.000000 23 H 4.387130 2.694717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320946 0.654378 -0.678881 2 6 0 2.297176 -0.742118 -0.642883 3 6 0 1.346494 -1.359736 0.167392 4 6 0 0.945505 -0.725924 1.454662 5 6 0 0.984914 0.795159 1.421219 6 6 0 1.394163 1.346871 0.099649 7 6 0 -0.288686 0.700478 -1.103452 8 6 0 -0.296014 -0.708994 -1.096816 9 6 0 -1.430821 -1.136339 -0.234677 10 8 0 -2.076012 0.008302 0.276029 11 6 0 -1.419344 1.142995 -0.241649 12 8 0 -1.899147 -2.212056 0.101822 13 8 0 -1.875225 2.225154 0.091290 14 1 0 2.936970 1.181350 -1.421355 15 1 0 2.895481 -1.327447 -1.355679 16 1 0 1.164100 -2.444248 0.091273 17 1 0 1.655089 -1.096753 2.246494 18 1 0 -0.078638 -1.078061 1.756161 19 1 0 1.728326 1.163367 2.182936 20 1 0 -0.011734 1.213822 1.728431 21 1 0 1.255774 2.432499 -0.032630 22 1 0 0.064830 1.339156 -1.916829 23 1 0 0.066884 -1.355504 -1.899307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208337 0.8805286 0.6752406 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5766279986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.008527 0.003424 -0.010563 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503833083250E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410423 0.000393743 -0.000281778 2 6 0.000466399 -0.000084944 0.000881273 3 6 -0.000449867 0.000377165 -0.000923737 4 6 0.000055810 0.000093568 -0.000034702 5 6 -0.000236125 -0.000011710 -0.000113577 6 6 -0.000243634 -0.000255804 0.000779120 7 6 0.000163319 0.000236150 0.000540498 8 6 -0.000089166 -0.000322343 -0.000523921 9 6 0.000376152 0.000343145 0.000076206 10 8 0.000105063 -0.000007351 -0.000056919 11 6 -0.000292061 -0.000253075 0.000268060 12 8 -0.000092140 -0.000130114 0.000027715 13 8 0.000069142 -0.000030588 -0.000032123 14 1 -0.000018884 -0.000177718 0.000031305 15 1 -0.000055689 -0.000142306 -0.000036570 16 1 0.000141005 -0.000147659 -0.000043277 17 1 -0.000038000 0.000092640 -0.000020937 18 1 -0.000309314 -0.000151187 0.000047036 19 1 0.000026528 -0.000072887 -0.000083356 20 1 0.000206862 0.000153997 -0.000025178 21 1 -0.000101435 0.000052128 -0.000031069 22 1 0.000026227 -0.000092330 -0.000295725 23 1 -0.000120618 0.000137481 -0.000148346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923737 RMS 0.000274229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725459 RMS 0.000119068 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06670 0.00176 0.00334 0.00738 0.00889 Eigenvalues --- 0.00966 0.01200 0.01509 0.01816 0.02094 Eigenvalues --- 0.02222 0.02614 0.02924 0.03138 0.03457 Eigenvalues --- 0.03718 0.03940 0.04046 0.04121 0.04348 Eigenvalues --- 0.04454 0.04539 0.05322 0.05965 0.07555 Eigenvalues --- 0.08501 0.08732 0.08892 0.09199 0.09691 Eigenvalues --- 0.09820 0.10715 0.12048 0.12578 0.14110 Eigenvalues --- 0.15068 0.16139 0.17878 0.18218 0.24000 Eigenvalues --- 0.30605 0.33100 0.33191 0.35038 0.35582 Eigenvalues --- 0.35637 0.36622 0.37403 0.37569 0.37645 Eigenvalues --- 0.38222 0.39366 0.40238 0.42806 0.43459 Eigenvalues --- 0.44465 0.47392 0.52828 0.57129 0.69359 Eigenvalues --- 0.72507 1.18230 1.19020 Eigenvectors required to have negative eigenvalues: R7 R15 D8 D14 D5 1 0.52895 0.50186 -0.18022 0.17484 -0.15080 D44 D11 D64 D67 D17 1 0.14990 0.14916 0.14605 0.14566 -0.14282 RFO step: Lambda0=7.085389798D-08 Lambda=-6.46821473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730583 RMS(Int)= 0.00010423 Iteration 2 RMS(Cart)= 0.00013840 RMS(Int)= 0.00003485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 -0.00012 0.00000 0.00040 0.00042 2.64067 R2 2.63519 0.00014 0.00000 -0.00053 -0.00053 2.63466 R3 2.07737 0.00010 0.00000 0.00024 0.00024 2.07761 R4 2.63330 0.00073 0.00000 0.00110 0.00111 2.63441 R5 2.07755 0.00006 0.00000 0.00011 0.00011 2.07765 R6 2.81536 0.00031 0.00000 0.00017 0.00017 2.81552 R7 4.10533 0.00004 0.00000 -0.00164 -0.00165 4.10368 R8 2.08318 0.00003 0.00000 -0.00004 -0.00004 2.08315 R9 2.87609 0.00020 0.00000 0.00030 0.00030 2.87639 R10 2.12795 -0.00003 0.00000 0.00012 0.00012 2.12808 R11 2.12438 -0.00007 0.00000 -0.00038 -0.00038 2.12400 R12 2.81462 0.00022 0.00000 0.00034 0.00034 2.81496 R13 2.12831 0.00000 0.00000 -0.00012 -0.00012 2.12819 R14 2.12371 0.00007 0.00000 0.00016 0.00016 2.12387 R15 4.09563 0.00003 0.00000 0.00746 0.00745 4.10308 R16 2.08319 -0.00003 0.00000 -0.00022 -0.00022 2.08297 R17 2.66358 0.00055 0.00000 0.00135 0.00133 2.66491 R18 2.81367 -0.00010 0.00000 -0.00086 -0.00086 2.81281 R19 2.06531 -0.00013 0.00000 -0.00049 -0.00049 2.06482 R20 2.81163 -0.00008 0.00000 0.00052 0.00052 2.81215 R21 2.06462 -0.00005 0.00000 0.00042 0.00042 2.06504 R22 2.66397 0.00004 0.00000 -0.00034 -0.00034 2.66363 R23 2.30649 -0.00005 0.00000 -0.00004 -0.00004 2.30646 R24 2.66360 0.00008 0.00000 0.00029 0.00029 2.66388 R25 2.30651 -0.00006 0.00000 -0.00011 -0.00011 2.30640 A1 2.06084 0.00008 0.00000 0.00023 0.00021 2.06105 A2 2.10143 -0.00007 0.00000 -0.00014 -0.00014 2.10129 A3 2.10767 0.00001 0.00000 0.00049 0.00050 2.10817 A4 2.05963 0.00010 0.00000 0.00180 0.00179 2.06142 A5 2.10156 -0.00005 0.00000 -0.00051 -0.00051 2.10105 A6 2.10867 -0.00004 0.00000 -0.00046 -0.00046 2.10821 A7 2.09149 -0.00015 0.00000 -0.00202 -0.00201 2.08949 A8 1.61548 -0.00022 0.00000 0.00390 0.00387 1.61935 A9 2.10455 0.00008 0.00000 -0.00250 -0.00251 2.10204 A10 1.74353 0.00014 0.00000 -0.00306 -0.00310 1.74043 A11 2.01935 0.00009 0.00000 0.00271 0.00271 2.02206 A12 1.70057 0.00005 0.00000 0.00351 0.00357 1.70415 A13 1.98147 -0.00007 0.00000 -0.00037 -0.00041 1.98106 A14 1.87326 0.00007 0.00000 -0.00028 -0.00026 1.87300 A15 1.92162 0.00014 0.00000 0.00230 0.00231 1.92393 A16 1.90526 -0.00001 0.00000 0.00024 0.00027 1.90553 A17 1.92042 -0.00002 0.00000 -0.00047 -0.00047 1.91995 A18 1.85702 -0.00012 0.00000 -0.00153 -0.00154 1.85548 A19 1.97884 0.00019 0.00000 0.00240 0.00236 1.98120 A20 1.90601 -0.00008 0.00000 -0.00115 -0.00111 1.90490 A21 1.92128 -0.00006 0.00000 -0.00096 -0.00097 1.92031 A22 1.87301 -0.00009 0.00000 -0.00038 -0.00038 1.87263 A23 1.92649 -0.00009 0.00000 -0.00221 -0.00219 1.92429 A24 1.85324 0.00012 0.00000 0.00234 0.00234 1.85558 A25 2.08752 -0.00005 0.00000 0.00093 0.00093 2.08845 A26 1.62885 -0.00017 0.00000 -0.00692 -0.00695 1.62191 A27 2.10075 0.00002 0.00000 0.00214 0.00214 2.10289 A28 1.74033 0.00004 0.00000 0.00092 0.00088 1.74121 A29 2.02280 0.00006 0.00000 -0.00089 -0.00089 2.02190 A30 1.70079 0.00006 0.00000 0.00079 0.00085 1.70164 A31 1.87513 0.00006 0.00000 -0.00105 -0.00120 1.87393 A32 1.75147 -0.00007 0.00000 -0.00978 -0.00972 1.74175 A33 1.55848 -0.00004 0.00000 0.00341 0.00349 1.56197 A34 1.86557 0.00002 0.00000 0.00108 0.00109 1.86666 A35 2.20130 -0.00005 0.00000 -0.00298 -0.00299 2.19831 A36 2.09753 0.00006 0.00000 0.00538 0.00536 2.10289 A37 1.87376 -0.00003 0.00000 0.00232 0.00215 1.87590 A38 1.72483 0.00012 0.00000 0.01262 0.01270 1.73753 A39 1.56984 -0.00001 0.00000 -0.00649 -0.00642 1.56343 A40 1.86911 -0.00009 0.00000 -0.00127 -0.00129 1.86783 A41 2.19758 0.00009 0.00000 0.00092 0.00092 2.19850 A42 2.10481 -0.00003 0.00000 -0.00319 -0.00320 2.10161 A43 1.90264 0.00000 0.00000 0.00042 0.00042 1.90305 A44 2.35400 -0.00003 0.00000 -0.00027 -0.00027 2.35373 A45 2.02654 0.00003 0.00000 -0.00014 -0.00015 2.02640 A46 1.88323 0.00014 0.00000 0.00049 0.00048 1.88371 A47 1.90403 -0.00007 0.00000 -0.00062 -0.00063 1.90341 A48 2.35325 -0.00001 0.00000 0.00024 0.00025 2.35350 A49 2.02590 0.00009 0.00000 0.00037 0.00038 2.02627 D1 0.00210 0.00003 0.00000 -0.00417 -0.00417 -0.00207 D2 2.97046 0.00013 0.00000 0.00118 0.00114 2.97160 D3 -2.96670 -0.00012 0.00000 -0.00797 -0.00795 -2.97465 D4 0.00166 -0.00001 0.00000 -0.00263 -0.00264 -0.00097 D5 0.60650 -0.00014 0.00000 -0.00367 -0.00366 0.60283 D6 -1.19372 -0.00008 0.00000 -0.00080 -0.00072 -1.19444 D7 -2.95012 -0.00005 0.00000 0.00211 0.00214 -2.94798 D8 -2.70854 -0.00001 0.00000 0.00009 0.00007 -2.70847 D9 1.77443 0.00006 0.00000 0.00296 0.00301 1.77743 D10 0.01803 0.00009 0.00000 0.00587 0.00587 0.02390 D11 -0.60024 0.00007 0.00000 0.00182 0.00181 -0.59842 D12 1.19646 0.00007 0.00000 0.00023 0.00015 1.19661 D13 2.94509 0.00001 0.00000 0.00634 0.00630 2.95139 D14 2.71532 -0.00003 0.00000 -0.00354 -0.00352 2.71181 D15 -1.77117 -0.00003 0.00000 -0.00513 -0.00518 -1.77635 D16 -0.02254 -0.00009 0.00000 0.00098 0.00097 -0.02157 D17 0.56435 -0.00012 0.00000 0.00803 0.00804 0.57238 D18 -1.54271 -0.00012 0.00000 0.00815 0.00813 -1.53458 D19 2.72614 -0.00010 0.00000 0.00892 0.00890 2.73504 D20 -1.15938 0.00010 0.00000 0.00581 0.00587 -1.15351 D21 3.01675 0.00010 0.00000 0.00592 0.00597 3.02271 D22 1.00242 0.00013 0.00000 0.00670 0.00673 1.00915 D23 -2.96201 -0.00006 0.00000 0.00262 0.00264 -2.95937 D24 1.21412 -0.00006 0.00000 0.00274 0.00274 1.21685 D25 -0.80021 -0.00003 0.00000 0.00351 0.00350 -0.79671 D26 -1.06399 0.00012 0.00000 0.02610 0.02612 -1.03787 D27 -3.00322 0.00018 0.00000 0.02183 0.02181 -2.98141 D28 1.16822 0.00020 0.00000 0.02508 0.02509 1.19332 D29 1.04584 -0.00007 0.00000 0.02445 0.02446 1.07030 D30 -0.89339 -0.00001 0.00000 0.02018 0.02015 -0.87324 D31 -3.00513 0.00002 0.00000 0.02343 0.02343 -2.98170 D32 3.10222 0.00007 0.00000 0.02747 0.02748 3.12970 D33 1.16299 0.00013 0.00000 0.02320 0.02317 1.18616 D34 -0.94875 0.00016 0.00000 0.02645 0.02645 -0.92230 D35 0.01748 -0.00005 0.00000 -0.01501 -0.01502 0.00246 D36 -2.06997 0.00000 0.00000 -0.01528 -0.01529 -2.08526 D37 2.18506 -0.00007 0.00000 -0.01690 -0.01692 2.16814 D38 2.10642 -0.00001 0.00000 -0.01544 -0.01543 2.09099 D39 0.01897 0.00004 0.00000 -0.01570 -0.01570 0.00327 D40 -2.00919 -0.00003 0.00000 -0.01732 -0.01733 -2.02652 D41 -2.14497 -0.00017 0.00000 -0.01741 -0.01740 -2.16237 D42 2.05077 -0.00012 0.00000 -0.01767 -0.01767 2.03310 D43 0.02260 -0.00019 0.00000 -0.01929 -0.01929 0.00331 D44 -0.59060 0.00011 0.00000 0.01337 0.01336 -0.57724 D45 1.14593 -0.00009 0.00000 0.00601 0.00594 1.15187 D46 2.94809 0.00002 0.00000 0.00716 0.00714 2.95523 D47 1.51560 0.00006 0.00000 0.01316 0.01317 1.52877 D48 -3.03106 -0.00014 0.00000 0.00579 0.00575 -3.02531 D49 -1.22889 -0.00003 0.00000 0.00694 0.00694 -1.22195 D50 -2.75535 0.00011 0.00000 0.01457 0.01459 -2.74076 D51 -1.01882 -0.00008 0.00000 0.00721 0.00717 -1.01165 D52 0.78335 0.00003 0.00000 0.00836 0.00836 0.79171 D53 1.00836 0.00007 0.00000 0.02518 0.02515 1.03351 D54 2.95486 0.00009 0.00000 0.02202 0.02202 2.97688 D55 -1.22371 0.00013 0.00000 0.02729 0.02728 -1.19644 D56 -1.09997 0.00015 0.00000 0.02568 0.02566 -1.07430 D57 0.84654 0.00017 0.00000 0.02252 0.02253 0.86907 D58 2.95114 0.00021 0.00000 0.02779 0.02779 2.97894 D59 3.12396 0.00007 0.00000 0.02617 0.02616 -3.13307 D60 -1.21272 0.00008 0.00000 0.02302 0.02302 -1.18970 D61 0.89189 0.00013 0.00000 0.02829 0.02829 0.92017 D62 0.03100 0.00001 0.00000 -0.02864 -0.02865 0.00235 D63 1.86926 0.00009 0.00000 -0.01405 -0.01403 1.85523 D64 -1.76688 0.00000 0.00000 -0.02236 -0.02233 -1.78922 D65 -1.83632 0.00006 0.00000 -0.01765 -0.01767 -1.85399 D66 0.00194 0.00014 0.00000 -0.00305 -0.00305 -0.00111 D67 2.64898 0.00004 0.00000 -0.01137 -0.01135 2.63763 D68 1.81672 -0.00002 0.00000 -0.02640 -0.02644 1.79028 D69 -2.62820 0.00007 0.00000 -0.01181 -0.01182 -2.64002 D70 0.01883 -0.00003 0.00000 -0.02012 -0.02012 -0.00129 D71 -1.94429 -0.00017 0.00000 0.00472 0.00483 -1.93946 D72 1.20042 -0.00003 0.00000 0.00510 0.00518 1.20560 D73 0.00962 -0.00013 0.00000 0.00000 -0.00002 0.00960 D74 -3.12885 0.00001 0.00000 0.00038 0.00033 -3.12852 D75 2.67623 -0.00010 0.00000 0.00530 0.00533 2.68156 D76 -0.46224 0.00004 0.00000 0.00567 0.00568 -0.45656 D77 1.93004 -0.00012 0.00000 0.01223 0.01213 1.94217 D78 -1.21705 0.00004 0.00000 0.01443 0.01435 -1.20270 D79 -0.01290 -0.00011 0.00000 0.00515 0.00517 -0.00773 D80 3.12319 0.00005 0.00000 0.00735 0.00739 3.13059 D81 -2.69153 -0.00006 0.00000 0.01157 0.01156 -2.67998 D82 0.44456 0.00009 0.00000 0.01378 0.01378 0.45834 D83 0.01890 0.00003 0.00000 -0.00512 -0.00516 0.01374 D84 -3.11835 -0.00009 0.00000 -0.00686 -0.00691 -3.12527 D85 -0.01770 0.00006 0.00000 0.00323 0.00327 -0.01444 D86 3.12143 -0.00005 0.00000 0.00293 0.00299 3.12442 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.070411 0.001800 NO RMS Displacement 0.017303 0.001200 NO Predicted change in Energy=-3.294753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586115 -2.418045 0.696730 2 6 0 0.586447 -2.415510 -0.700652 3 6 0 -0.223231 -1.489036 -1.356011 4 6 0 -1.532711 -1.100905 -0.760651 5 6 0 -1.532470 -1.104438 0.761464 6 6 0 -0.222191 -1.492008 1.354682 7 6 0 0.987378 0.190852 0.707161 8 6 0 0.988591 0.190505 -0.703050 9 6 0 0.112685 1.311537 -1.139625 10 8 0 -0.407284 1.959107 -0.000736 11 6 0 0.111452 1.313730 1.140123 12 8 0 -0.229905 1.766242 -2.219232 13 8 0 -0.231691 1.771232 2.218339 14 1 0 1.320441 -3.018945 1.252080 15 1 0 1.321738 -3.013776 -1.257612 16 1 0 -0.122566 -1.328957 -2.442024 17 1 0 -2.300818 -1.835849 -1.132185 18 1 0 -1.849856 -0.092581 -1.142774 19 1 0 -2.298257 -1.843808 1.129173 20 1 0 -1.852765 -0.099151 1.148724 21 1 0 -0.120452 -1.332844 2.440634 22 1 0 1.799483 -0.158152 1.349481 23 1 0 1.802222 -0.157758 -1.344040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397385 0.000000 3 C 2.394128 1.394069 0.000000 4 C 2.889333 2.494517 1.489911 0.000000 5 C 2.493624 2.889031 2.519071 1.522119 0.000000 6 C 1.394204 2.393982 2.710695 2.518939 1.489614 7 C 2.639596 2.989282 2.923059 3.189663 2.833788 8 C 2.987625 2.636862 2.171573 2.833376 3.190207 9 C 4.184031 3.782595 2.828935 2.944626 3.486776 10 O 4.542331 4.540337 3.709493 3.347795 3.351462 11 C 3.787882 4.185846 3.768049 3.485208 2.948457 12 O 5.164977 4.523225 3.367793 3.470633 4.338436 13 O 4.531462 5.169011 4.837913 4.337765 3.476203 14 H 1.099422 2.171646 3.394950 3.983772 3.470611 15 H 2.171518 1.099445 2.172889 3.471877 3.983559 16 H 3.397075 2.171560 1.102353 2.206248 3.507217 17 H 3.466737 2.976328 2.118194 1.126130 2.170536 18 H 3.837384 3.395150 2.154406 1.123973 2.179612 19 H 2.972602 3.463614 3.256952 2.170115 1.126192 20 H 3.395542 3.838680 3.295581 2.179829 1.123904 21 H 2.172119 3.396991 3.801246 3.506635 2.205805 22 H 2.646783 3.281793 3.630746 4.055238 3.513279 23 H 3.279108 2.643766 2.423820 3.514490 4.055800 6 7 8 9 10 6 C 0.000000 7 C 2.171258 0.000000 8 C 2.920805 1.410211 0.000000 9 C 3.767436 2.330587 1.488127 0.000000 10 O 3.712360 2.360705 2.360014 1.409533 0.000000 11 C 2.833641 1.488474 2.329869 2.279749 1.409666 12 O 4.836230 3.539408 2.503296 1.220523 2.233917 13 O 3.375608 2.503476 3.538686 3.406734 2.233926 14 H 2.172965 3.272716 3.772695 5.092348 5.416234 15 H 3.394639 3.773827 3.268936 4.492668 5.412839 16 H 3.801511 3.668672 2.562706 2.953607 4.105157 17 H 3.259359 4.278194 3.887220 3.966244 4.389458 18 H 3.293171 3.398896 2.886222 2.413116 2.755847 19 H 2.117704 3.887587 4.277714 4.573433 4.394842 20 H 2.154354 2.888857 3.403861 3.330102 2.765339 21 H 1.102259 2.560052 3.665149 4.457057 4.108467 22 H 2.422058 1.092655 2.234277 3.346778 3.343008 23 H 3.627887 2.234485 1.092772 2.248365 3.341781 11 12 13 14 15 11 C 0.000000 12 O 3.406840 0.000000 13 O 1.220494 4.437575 0.000000 14 H 4.499585 6.111596 5.127238 0.000000 15 H 5.093254 5.116726 6.114874 2.509698 0.000000 16 H 4.457615 3.105062 5.598398 4.311002 2.515445 17 H 4.571901 4.294813 5.340256 4.494213 3.811320 18 H 3.322057 2.690395 4.170053 4.934543 4.313419 19 H 3.972010 5.340633 4.304125 3.806709 4.491095 20 H 2.419599 4.178097 2.696348 4.313365 4.935885 21 H 2.957949 5.597380 3.114013 2.516301 4.310738 22 H 2.249382 4.534030 2.933106 2.902259 3.896121 23 H 3.345899 2.932112 4.533029 3.893372 2.897442 16 17 18 19 20 16 H 0.000000 17 H 2.591795 0.000000 18 H 2.490021 1.800684 0.000000 19 H 4.213330 2.261373 2.903378 0.000000 20 H 4.171268 2.901623 2.291509 1.800742 0.000000 21 H 4.882659 4.215690 4.167722 2.593039 2.488360 22 H 4.409146 5.077973 4.419651 4.436378 3.658238 23 H 2.506408 4.437996 3.658200 5.076758 4.424504 21 22 23 21 H 0.000000 22 H 2.501333 0.000000 23 H 4.404685 2.693522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309309 0.699184 -0.663170 2 6 0 2.308334 -0.698201 -0.663049 3 6 0 1.371990 -1.354325 0.134565 4 6 0 0.965955 -0.758964 1.438603 5 6 0 0.967796 0.763154 1.437880 6 6 0 1.371958 1.356369 0.132622 7 6 0 -0.294078 0.706564 -1.098817 8 6 0 -0.292144 -0.703645 -1.099535 9 6 0 -1.424147 -1.141182 -0.238342 10 8 0 -2.079788 -0.002845 0.272644 11 6 0 -1.428894 1.138562 -0.237930 12 8 0 -1.882130 -2.221183 0.098595 13 8 0 -1.892084 2.216380 0.098774 14 1 0 2.919226 1.254961 -1.389697 15 1 0 2.916869 -1.254735 -1.390191 16 1 0 1.214462 -2.440550 0.032174 17 1 0 1.691116 -1.129420 2.216468 18 1 0 -0.046038 -1.142109 1.742552 19 1 0 1.696590 1.131944 2.213226 20 1 0 -0.042059 1.149396 1.744751 21 1 0 1.212940 2.442108 0.028415 22 1 0 0.064895 1.349004 -1.906471 23 1 0 0.067536 -1.344516 -1.908278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204593 0.8797580 0.6746412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4805115444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006938 -0.000194 -0.004586 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504162806620E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159062 0.000314561 -0.000421465 2 6 -0.000052096 0.000035995 0.000541817 3 6 -0.000216257 -0.000197794 -0.000146406 4 6 0.000175784 0.000013109 0.000003418 5 6 -0.000073256 0.000041914 -0.000121416 6 6 -0.000150444 -0.000287402 0.000210238 7 6 0.000010872 0.000071863 -0.000609533 8 6 0.000295340 -0.000065336 0.000242150 9 6 0.000130367 0.000022057 0.000068277 10 8 -0.000091710 -0.000038876 0.000096916 11 6 0.000074032 -0.000247794 -0.000004871 12 8 0.000007166 0.000011518 -0.000020420 13 8 -0.000004397 -0.000004462 0.000011143 14 1 0.000043752 0.000020378 -0.000008155 15 1 0.000003991 -0.000008781 -0.000005417 16 1 0.000016541 0.000131661 0.000080972 17 1 -0.000007236 0.000016589 0.000022006 18 1 -0.000072790 -0.000018064 -0.000052213 19 1 -0.000022451 0.000038900 0.000020635 20 1 -0.000007213 0.000048956 0.000016819 21 1 0.000017156 -0.000008662 -0.000000326 22 1 -0.000097643 0.000104354 0.000017834 23 1 -0.000138571 0.000005317 0.000057997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609533 RMS 0.000153697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404304 RMS 0.000068197 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06578 0.00183 0.00385 0.00786 0.00871 Eigenvalues --- 0.00969 0.01225 0.01503 0.01819 0.02096 Eigenvalues --- 0.02220 0.02585 0.02924 0.03149 0.03454 Eigenvalues --- 0.03712 0.03934 0.04035 0.04121 0.04348 Eigenvalues --- 0.04459 0.04530 0.05326 0.05978 0.07554 Eigenvalues --- 0.08509 0.08737 0.08890 0.09230 0.09698 Eigenvalues --- 0.09816 0.10731 0.12065 0.12556 0.14112 Eigenvalues --- 0.15069 0.16143 0.17880 0.18219 0.23969 Eigenvalues --- 0.30604 0.33096 0.33188 0.35039 0.35582 Eigenvalues --- 0.35637 0.36623 0.37406 0.37568 0.37642 Eigenvalues --- 0.38223 0.39350 0.40234 0.42810 0.43461 Eigenvalues --- 0.44464 0.47397 0.52833 0.57131 0.69371 Eigenvalues --- 0.72541 1.18230 1.19020 Eigenvectors required to have negative eigenvalues: R7 R15 D8 D14 D5 1 0.52881 0.50629 -0.17912 0.17420 -0.15104 D44 D11 D17 D67 D64 1 0.14976 0.14882 -0.14274 0.14179 0.14155 RFO step: Lambda0=4.027272492D-07 Lambda=-5.37279266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180461 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64067 -0.00040 0.00000 -0.00071 -0.00071 2.63996 R2 2.63466 -0.00009 0.00000 0.00022 0.00022 2.63488 R3 2.07761 0.00001 0.00000 0.00010 0.00010 2.07771 R4 2.63441 0.00001 0.00000 0.00053 0.00053 2.63494 R5 2.07765 0.00001 0.00000 0.00003 0.00003 2.07768 R6 2.81552 -0.00005 0.00000 -0.00020 -0.00020 2.81533 R7 4.10368 0.00002 0.00000 -0.00219 -0.00219 4.10149 R8 2.08315 -0.00006 0.00000 -0.00017 -0.00017 2.08298 R9 2.87639 -0.00001 0.00000 -0.00014 -0.00014 2.87625 R10 2.12808 -0.00001 0.00000 0.00006 0.00006 2.12814 R11 2.12400 0.00002 0.00000 0.00004 0.00004 2.12404 R12 2.81496 0.00011 0.00000 0.00022 0.00022 2.81518 R13 2.12819 0.00000 0.00000 -0.00004 -0.00004 2.12816 R14 2.12387 0.00005 0.00000 0.00015 0.00015 2.12402 R15 4.10308 0.00000 0.00000 -0.00109 -0.00109 4.10199 R16 2.08297 0.00000 0.00000 -0.00004 -0.00004 2.08293 R17 2.66491 -0.00038 0.00000 -0.00042 -0.00042 2.66449 R18 2.81281 -0.00021 0.00000 -0.00048 -0.00048 2.81233 R19 2.06482 -0.00010 0.00000 -0.00004 -0.00004 2.06478 R20 2.81215 -0.00003 0.00000 0.00027 0.00027 2.81242 R21 2.06504 -0.00014 0.00000 -0.00029 -0.00029 2.06475 R22 2.66363 0.00003 0.00000 0.00002 0.00002 2.66366 R23 2.30646 0.00002 0.00000 0.00001 0.00001 2.30647 R24 2.66388 -0.00008 0.00000 -0.00006 -0.00006 2.66382 R25 2.30640 0.00001 0.00000 0.00005 0.00005 2.30645 A1 2.06105 0.00005 0.00000 0.00018 0.00018 2.06123 A2 2.10129 -0.00004 0.00000 0.00013 0.00013 2.10143 A3 2.10817 -0.00001 0.00000 -0.00020 -0.00020 2.10797 A4 2.06142 0.00005 0.00000 -0.00010 -0.00010 2.06132 A5 2.10105 -0.00002 0.00000 0.00037 0.00037 2.10142 A6 2.10821 -0.00003 0.00000 -0.00035 -0.00035 2.10787 A7 2.08949 0.00001 0.00000 -0.00049 -0.00049 2.08900 A8 1.61935 -0.00013 0.00000 -0.00009 -0.00009 1.61927 A9 2.10204 0.00006 0.00000 0.00060 0.00060 2.10264 A10 1.74043 0.00008 0.00000 0.00119 0.00119 1.74162 A11 2.02206 -0.00004 0.00000 0.00002 0.00003 2.02208 A12 1.70415 -0.00002 0.00000 -0.00143 -0.00143 1.70272 A13 1.98106 0.00000 0.00000 0.00005 0.00004 1.98110 A14 1.87300 0.00002 0.00000 -0.00007 -0.00007 1.87293 A15 1.92393 0.00000 0.00000 0.00038 0.00038 1.92431 A16 1.90553 -0.00002 0.00000 -0.00039 -0.00039 1.90514 A17 1.91995 0.00002 0.00000 0.00054 0.00054 1.92049 A18 1.85548 -0.00003 0.00000 -0.00057 -0.00057 1.85491 A19 1.98120 -0.00008 0.00000 -0.00006 -0.00006 1.98114 A20 1.90490 0.00002 0.00000 0.00013 0.00013 1.90503 A21 1.92031 0.00003 0.00000 0.00025 0.00025 1.92057 A22 1.87263 0.00003 0.00000 0.00014 0.00014 1.87277 A23 1.92429 0.00003 0.00000 0.00001 0.00001 1.92431 A24 1.85558 -0.00002 0.00000 -0.00051 -0.00051 1.85506 A25 2.08845 0.00005 0.00000 0.00056 0.00056 2.08901 A26 1.62191 -0.00016 0.00000 -0.00196 -0.00196 1.61995 A27 2.10289 -0.00001 0.00000 -0.00011 -0.00011 2.10278 A28 1.74121 0.00005 0.00000 0.00037 0.00037 1.74158 A29 2.02190 0.00000 0.00000 0.00002 0.00002 2.02193 A30 1.70164 0.00003 0.00000 0.00043 0.00043 1.70207 A31 1.87393 0.00008 0.00000 0.00048 0.00047 1.87440 A32 1.74175 -0.00014 0.00000 -0.00290 -0.00290 1.73885 A33 1.56197 -0.00001 0.00000 0.00173 0.00173 1.56370 A34 1.86666 0.00011 0.00000 0.00063 0.00063 1.86729 A35 2.19831 0.00000 0.00000 -0.00002 -0.00002 2.19829 A36 2.10289 -0.00009 0.00000 -0.00048 -0.00048 2.10241 A37 1.87590 -0.00003 0.00000 -0.00016 -0.00016 1.87574 A38 1.73753 -0.00002 0.00000 0.00057 0.00057 1.73810 A39 1.56343 0.00004 0.00000 0.00115 0.00115 1.56458 A40 1.86783 -0.00002 0.00000 -0.00059 -0.00060 1.86723 A41 2.19850 0.00001 0.00000 0.00017 0.00017 2.19868 A42 2.10161 0.00002 0.00000 -0.00040 -0.00040 2.10121 A43 1.90305 -0.00001 0.00000 0.00028 0.00028 1.90334 A44 2.35373 0.00000 0.00000 -0.00024 -0.00024 2.35349 A45 2.02640 0.00001 0.00000 -0.00004 -0.00004 2.02635 A46 1.88371 -0.00010 0.00000 -0.00023 -0.00023 1.88349 A47 1.90341 0.00002 0.00000 -0.00011 -0.00011 1.90329 A48 2.35350 -0.00002 0.00000 0.00011 0.00011 2.35361 A49 2.02627 0.00000 0.00000 0.00001 0.00001 2.02628 D1 -0.00207 0.00006 0.00000 0.00173 0.00173 -0.00034 D2 2.97160 0.00004 0.00000 0.00120 0.00120 2.97280 D3 -2.97465 0.00002 0.00000 0.00102 0.00102 -2.97362 D4 -0.00097 0.00000 0.00000 0.00049 0.00049 -0.00048 D5 0.60283 -0.00010 0.00000 -0.00206 -0.00206 0.60077 D6 -1.19444 -0.00006 0.00000 -0.00142 -0.00142 -1.19587 D7 -2.94798 0.00000 0.00000 -0.00072 -0.00072 -2.94870 D8 -2.70847 -0.00006 0.00000 -0.00132 -0.00132 -2.70979 D9 1.77743 -0.00003 0.00000 -0.00068 -0.00068 1.77675 D10 0.02390 0.00004 0.00000 0.00002 0.00002 0.02392 D11 -0.59842 0.00001 0.00000 -0.00184 -0.00184 -0.60026 D12 1.19661 0.00003 0.00000 -0.00059 -0.00059 1.19602 D13 2.95139 -0.00006 0.00000 -0.00222 -0.00222 2.94917 D14 2.71181 0.00003 0.00000 -0.00138 -0.00138 2.71042 D15 -1.77635 0.00005 0.00000 -0.00013 -0.00013 -1.77648 D16 -0.02157 -0.00005 0.00000 -0.00177 -0.00177 -0.02333 D17 0.57238 -0.00007 0.00000 0.00227 0.00227 0.57466 D18 -1.53458 -0.00006 0.00000 0.00278 0.00278 -1.53180 D19 2.73504 -0.00004 0.00000 0.00331 0.00331 2.73835 D20 -1.15351 0.00003 0.00000 0.00178 0.00178 -1.15173 D21 3.02271 0.00004 0.00000 0.00229 0.00230 3.02501 D22 1.00915 0.00006 0.00000 0.00282 0.00282 1.01197 D23 -2.95937 0.00002 0.00000 0.00278 0.00278 -2.95659 D24 1.21685 0.00004 0.00000 0.00329 0.00329 1.22014 D25 -0.79671 0.00005 0.00000 0.00381 0.00381 -0.79290 D26 -1.03787 0.00001 0.00000 0.00134 0.00134 -1.03653 D27 -2.98141 0.00005 0.00000 0.00181 0.00181 -2.97960 D28 1.19332 0.00003 0.00000 0.00194 0.00194 1.19526 D29 1.07030 0.00001 0.00000 0.00101 0.00101 1.07131 D30 -0.87324 0.00005 0.00000 0.00147 0.00147 -0.87176 D31 -2.98170 0.00002 0.00000 0.00161 0.00161 -2.98009 D32 3.12970 -0.00002 0.00000 0.00094 0.00094 3.13064 D33 1.18616 0.00001 0.00000 0.00141 0.00141 1.18757 D34 -0.92230 -0.00001 0.00000 0.00154 0.00154 -0.92076 D35 0.00246 -0.00001 0.00000 -0.00254 -0.00254 -0.00008 D36 -2.08526 -0.00001 0.00000 -0.00277 -0.00277 -2.08803 D37 2.16814 -0.00001 0.00000 -0.00237 -0.00237 2.16577 D38 2.09099 0.00000 0.00000 -0.00288 -0.00288 2.08811 D39 0.00327 0.00000 0.00000 -0.00311 -0.00311 0.00017 D40 -2.02652 0.00000 0.00000 -0.00271 -0.00271 -2.02922 D41 -2.16237 -0.00003 0.00000 -0.00349 -0.00349 -2.16586 D42 2.03310 -0.00003 0.00000 -0.00372 -0.00372 2.02938 D43 0.00331 -0.00003 0.00000 -0.00332 -0.00332 -0.00001 D44 -0.57724 0.00009 0.00000 0.00251 0.00251 -0.57472 D45 1.15187 -0.00006 0.00000 0.00057 0.00057 1.15244 D46 2.95523 0.00000 0.00000 0.00127 0.00127 2.95650 D47 1.52877 0.00009 0.00000 0.00273 0.00273 1.53150 D48 -3.02531 -0.00006 0.00000 0.00079 0.00079 -3.02452 D49 -1.22195 0.00000 0.00000 0.00149 0.00149 -1.22046 D50 -2.74076 0.00009 0.00000 0.00221 0.00221 -2.73854 D51 -1.01165 -0.00006 0.00000 0.00027 0.00027 -1.01138 D52 0.79171 0.00000 0.00000 0.00097 0.00097 0.79268 D53 1.03351 0.00001 0.00000 0.00199 0.00199 1.03550 D54 2.97688 0.00010 0.00000 0.00165 0.00165 2.97853 D55 -1.19644 0.00000 0.00000 0.00123 0.00123 -1.19521 D56 -1.07430 -0.00001 0.00000 0.00180 0.00180 -1.07250 D57 0.86907 0.00008 0.00000 0.00147 0.00147 0.87053 D58 2.97894 -0.00002 0.00000 0.00104 0.00104 2.97998 D59 -3.13307 -0.00003 0.00000 0.00158 0.00158 -3.13149 D60 -1.18970 0.00006 0.00000 0.00124 0.00124 -1.18846 D61 0.92017 -0.00004 0.00000 0.00082 0.00082 0.92099 D62 0.00235 0.00001 0.00000 -0.00175 -0.00175 0.00059 D63 1.85523 -0.00003 0.00000 -0.00142 -0.00142 1.85381 D64 -1.78922 -0.00002 0.00000 -0.00324 -0.00324 -1.79246 D65 -1.85399 0.00009 0.00000 0.00105 0.00105 -1.85294 D66 -0.00111 0.00005 0.00000 0.00138 0.00138 0.00027 D67 2.63763 0.00006 0.00000 -0.00043 -0.00043 2.63720 D68 1.79028 0.00006 0.00000 0.00091 0.00091 1.79119 D69 -2.64002 0.00002 0.00000 0.00124 0.00124 -2.63878 D70 -0.00129 0.00003 0.00000 -0.00057 -0.00057 -0.00186 D71 -1.93946 -0.00009 0.00000 0.00005 0.00005 -1.93941 D72 1.20560 -0.00007 0.00000 -0.00062 -0.00062 1.20498 D73 0.00960 -0.00002 0.00000 -0.00039 -0.00039 0.00922 D74 -3.12852 -0.00001 0.00000 -0.00106 -0.00106 -3.12958 D75 2.68156 0.00003 0.00000 -0.00012 -0.00012 2.68144 D76 -0.45656 0.00005 0.00000 -0.00080 -0.00080 -0.45736 D77 1.94217 -0.00010 0.00000 -0.00208 -0.00208 1.94008 D78 -1.20270 -0.00004 0.00000 -0.00167 -0.00168 -1.20438 D79 -0.00773 -0.00006 0.00000 -0.00195 -0.00195 -0.00968 D80 3.13059 0.00001 0.00000 -0.00155 -0.00155 3.12904 D81 -2.67998 -0.00006 0.00000 -0.00046 -0.00046 -2.68044 D82 0.45834 0.00000 0.00000 -0.00005 -0.00006 0.45828 D83 0.01374 0.00004 0.00000 0.00171 0.00171 0.01544 D84 -3.12527 -0.00001 0.00000 0.00139 0.00138 -3.12388 D85 -0.01444 -0.00001 0.00000 -0.00084 -0.00084 -0.01527 D86 3.12442 -0.00002 0.00000 -0.00030 -0.00030 3.12412 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008744 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-2.485077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586376 -2.416504 0.697193 2 6 0 0.586484 -2.415316 -0.699813 3 6 0 -0.222989 -1.488789 -1.355945 4 6 0 -1.532969 -1.101646 -0.761301 5 6 0 -1.532853 -1.102725 0.760743 6 6 0 -0.222904 -1.490793 1.354653 7 6 0 0.988523 0.189564 0.706039 8 6 0 0.988655 0.189756 -0.703951 9 6 0 0.112479 1.311509 -1.138620 10 8 0 -0.408271 1.956904 0.001162 11 6 0 0.112003 1.310899 1.140926 12 8 0 -0.230000 1.767856 -2.217578 13 8 0 -0.231205 1.766605 2.219911 14 1 0 1.321048 -3.016509 1.253157 15 1 0 1.321522 -3.014018 -1.256673 16 1 0 -0.121533 -1.327783 -2.441656 17 1 0 -2.299849 -1.838688 -1.131311 18 1 0 -1.852451 -0.094884 -1.145653 19 1 0 -2.299589 -1.840453 1.129713 20 1 0 -1.852257 -0.096548 1.146650 21 1 0 -0.121436 -1.331180 2.440544 22 1 0 1.801458 -0.158899 1.347569 23 1 0 1.802112 -0.156916 -1.345758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397007 0.000000 3 C 2.393972 1.394349 0.000000 4 C 2.889235 2.494312 1.489808 0.000000 5 C 2.494230 2.889240 2.518959 1.522044 0.000000 6 C 1.394321 2.393885 2.710599 2.518922 1.489729 7 C 2.636929 2.987215 2.921713 3.190334 2.833785 8 C 2.986240 2.635936 2.170413 2.833654 3.189645 9 C 4.182448 3.782387 2.828681 2.945027 3.484712 10 O 4.538776 4.538415 3.707947 3.346794 3.347085 11 C 3.783578 4.183076 3.766276 3.484935 2.945449 12 O 5.164420 4.524288 3.368708 3.471673 4.336826 13 O 4.526093 5.165450 4.835742 4.336944 3.472249 14 H 1.099474 2.171430 3.394906 3.983735 3.471280 15 H 2.171418 1.099462 2.172946 3.471408 3.983775 16 H 3.396884 2.172103 1.102263 2.206101 3.506826 17 H 3.465197 2.974829 2.118074 1.126163 2.170206 18 H 3.838473 3.395818 2.154609 1.123995 2.179962 19 H 2.974509 3.465120 3.257979 2.170133 1.126173 20 H 3.395754 3.838434 3.294819 2.180011 1.123983 21 H 2.172142 3.396814 3.801116 3.506697 2.205906 22 H 2.645032 3.280145 3.629873 4.056415 3.514655 23 H 3.279848 2.644875 2.423845 3.515234 4.056340 6 7 8 9 10 6 C 0.000000 7 C 2.170680 0.000000 8 C 2.920612 1.409990 0.000000 9 C 3.765871 2.330017 1.488271 0.000000 10 O 3.708492 2.360376 2.360381 1.409546 0.000000 11 C 2.829720 1.488222 2.330032 2.279546 1.409635 12 O 4.835254 3.538833 2.503315 1.220530 2.233904 13 O 3.370368 2.503319 3.538853 3.406606 2.233923 14 H 2.172993 3.269375 3.771060 5.090479 5.412289 15 H 3.394774 3.771745 3.268099 4.492872 5.411506 16 H 3.801159 3.666408 2.560285 2.952715 4.103504 17 H 3.258029 4.278207 3.887349 3.967760 4.389429 18 H 3.294771 3.403059 2.889292 2.416390 2.758746 19 H 2.117896 3.887435 4.277455 4.571462 4.389833 20 H 2.154525 2.888950 3.402569 3.326450 2.759330 21 H 1.102239 2.559917 3.665160 4.455214 4.104187 22 H 2.423227 1.092635 2.234042 3.346026 3.342505 23 H 3.629344 2.234244 1.092616 2.248119 3.341889 11 12 13 14 15 11 C 0.000000 12 O 3.406659 0.000000 13 O 1.220520 4.437489 0.000000 14 H 4.494534 6.110802 5.120770 0.000000 15 H 5.090807 5.118288 6.111625 2.509831 0.000000 16 H 4.455566 3.105633 5.596202 4.310971 2.515945 17 H 4.571651 4.297838 5.339300 4.492643 3.809389 18 H 3.326222 2.692800 4.173800 4.935714 4.313673 19 H 3.968239 5.339237 4.298560 3.808852 4.492721 20 H 2.416455 4.174416 2.692775 4.313627 4.935633 21 H 2.953655 5.595883 3.107571 2.516144 4.310857 22 H 2.248836 4.533154 2.932621 2.899248 3.894113 23 H 3.345825 2.931604 4.533024 3.893976 2.898609 16 17 18 19 20 16 H 0.000000 17 H 2.592892 0.000000 18 H 2.489124 1.800340 0.000000 19 H 4.214432 2.261024 2.902453 0.000000 20 H 4.169807 2.902499 2.292304 1.800444 0.000000 21 H 4.882201 4.214404 4.169610 2.592680 2.488819 22 H 4.407086 5.078115 4.423947 4.437755 3.659766 23 H 2.504462 4.438517 3.660563 5.078012 4.423817 21 22 23 21 H 0.000000 22 H 2.503269 0.000000 23 H 4.406247 2.693328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307576 0.698826 -0.663131 2 6 0 2.307615 -0.698180 -0.662969 3 6 0 1.370987 -1.354971 0.134252 4 6 0 0.965945 -0.760415 1.438849 5 6 0 0.965689 0.761629 1.438435 6 6 0 1.370612 1.355628 0.133638 7 6 0 -0.292924 0.705301 -1.099883 8 6 0 -0.291877 -0.704689 -1.099729 9 6 0 -1.424794 -1.140176 -0.238451 10 8 0 -2.078055 -0.000862 0.273440 11 6 0 -1.426191 1.139370 -0.238435 12 8 0 -1.884706 -2.219469 0.098153 13 8 0 -1.887366 2.218019 0.098465 14 1 0 2.916804 1.255176 -1.389876 15 1 0 2.916523 -1.254655 -1.389870 16 1 0 1.212297 -2.440843 0.030887 17 1 0 1.693052 -1.129628 2.215534 18 1 0 -0.044637 -1.145592 1.745000 19 1 0 1.692836 1.131397 2.214834 20 1 0 -0.044984 1.146712 1.744359 21 1 0 1.211409 2.441358 0.029835 22 1 0 0.065751 1.346980 -1.908246 23 1 0 0.066141 -1.346347 -1.908375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202846 0.8805732 0.6752229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5429242341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000061 0.000326 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192662071E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040579 0.000063926 -0.000257422 2 6 0.000010564 0.000058412 0.000255594 3 6 -0.000043431 -0.000021562 -0.000044824 4 6 0.000022102 -0.000000056 -0.000027271 5 6 -0.000017391 -0.000013406 -0.000010733 6 6 -0.000044384 -0.000026371 0.000121390 7 6 0.000012676 -0.000144096 0.000012928 8 6 0.000048035 0.000086041 -0.000121921 9 6 0.000021819 -0.000040959 -0.000053020 10 8 -0.000029596 -0.000007708 0.000039022 11 6 0.000038649 -0.000056882 0.000031677 12 8 0.000002377 0.000011076 -0.000016852 13 8 0.000007501 0.000009976 0.000019037 14 1 0.000011801 0.000018323 -0.000014877 15 1 0.000008512 -0.000004698 0.000011585 16 1 0.000000536 0.000021215 0.000008614 17 1 -0.000004074 -0.000006465 -0.000000954 18 1 0.000015342 0.000013853 0.000005678 19 1 -0.000017161 0.000006782 0.000006635 20 1 0.000003841 0.000015296 -0.000010613 21 1 0.000006499 -0.000004793 0.000017473 22 1 -0.000059238 0.000062474 0.000025858 23 1 -0.000035555 -0.000040380 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257422 RMS 0.000058763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188390 RMS 0.000026535 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06511 0.00187 0.00393 0.00783 0.00872 Eigenvalues --- 0.00972 0.01200 0.01591 0.01839 0.02145 Eigenvalues --- 0.02203 0.02541 0.02921 0.03147 0.03417 Eigenvalues --- 0.03705 0.03944 0.04037 0.04111 0.04348 Eigenvalues --- 0.04422 0.04521 0.05288 0.05926 0.07548 Eigenvalues --- 0.08512 0.08742 0.08890 0.09230 0.09645 Eigenvalues --- 0.09750 0.10729 0.11967 0.12516 0.14112 Eigenvalues --- 0.15069 0.16138 0.17880 0.18218 0.23967 Eigenvalues --- 0.30582 0.33102 0.33175 0.35040 0.35581 Eigenvalues --- 0.35638 0.36622 0.37391 0.37568 0.37641 Eigenvalues --- 0.38224 0.39373 0.40238 0.42804 0.43469 Eigenvalues --- 0.44423 0.47387 0.52830 0.57115 0.69308 Eigenvalues --- 0.72523 1.18230 1.19018 Eigenvectors required to have negative eigenvalues: R7 R15 D8 D14 D11 1 0.53566 0.50670 -0.17528 0.17323 0.14789 D5 D44 D17 D64 D67 1 -0.14767 0.14538 -0.14248 0.14204 0.14163 RFO step: Lambda0=5.705413857D-09 Lambda=-1.35012840D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201016 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63996 -0.00019 0.00000 -0.00058 -0.00058 2.63938 R2 2.63488 0.00001 0.00000 0.00030 0.00030 2.63519 R3 2.07771 -0.00001 0.00000 0.00002 0.00002 2.07772 R4 2.63494 0.00001 0.00000 0.00019 0.00019 2.63513 R5 2.07768 0.00000 0.00000 0.00005 0.00005 2.07773 R6 2.81533 -0.00002 0.00000 -0.00007 -0.00007 2.81526 R7 4.10149 -0.00005 0.00000 -0.00065 -0.00065 4.10083 R8 2.08298 -0.00001 0.00000 -0.00005 -0.00005 2.08293 R9 2.87625 0.00003 0.00000 0.00015 0.00015 2.87640 R10 2.12814 0.00001 0.00000 0.00000 0.00000 2.12814 R11 2.12404 0.00001 0.00000 0.00001 0.00001 2.12405 R12 2.81518 0.00004 0.00000 0.00007 0.00007 2.81525 R13 2.12816 0.00001 0.00000 -0.00005 -0.00005 2.12811 R14 2.12402 0.00001 0.00000 0.00008 0.00008 2.12410 R15 4.10199 -0.00005 0.00000 -0.00089 -0.00089 4.10110 R16 2.08293 0.00002 0.00000 0.00003 0.00003 2.08296 R17 2.66449 0.00007 0.00000 0.00068 0.00068 2.66517 R18 2.81233 -0.00006 0.00000 -0.00015 -0.00015 2.81218 R19 2.06478 -0.00005 0.00000 -0.00012 -0.00012 2.06466 R20 2.81242 -0.00002 0.00000 -0.00013 -0.00013 2.81229 R21 2.06475 -0.00002 0.00000 -0.00005 -0.00005 2.06469 R22 2.66366 0.00006 0.00000 0.00014 0.00014 2.66380 R23 2.30647 0.00002 0.00000 0.00002 0.00002 2.30649 R24 2.66382 0.00002 0.00000 -0.00003 -0.00003 2.66380 R25 2.30645 0.00002 0.00000 0.00004 0.00004 2.30649 A1 2.06123 0.00004 0.00000 0.00029 0.00029 2.06152 A2 2.10143 -0.00003 0.00000 -0.00014 -0.00014 2.10129 A3 2.10797 -0.00001 0.00000 -0.00022 -0.00022 2.10775 A4 2.06132 0.00004 0.00000 0.00014 0.00014 2.06146 A5 2.10142 -0.00003 0.00000 -0.00011 -0.00011 2.10131 A6 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10785 A7 2.08900 -0.00001 0.00000 -0.00029 -0.00029 2.08871 A8 1.61927 -0.00005 0.00000 -0.00026 -0.00026 1.61901 A9 2.10264 0.00003 0.00000 0.00031 0.00031 2.10295 A10 1.74162 0.00005 0.00000 0.00047 0.00047 1.74210 A11 2.02208 -0.00001 0.00000 0.00009 0.00009 2.02217 A12 1.70272 -0.00002 0.00000 -0.00051 -0.00051 1.70221 A13 1.98110 0.00001 0.00000 0.00007 0.00007 1.98118 A14 1.87293 0.00000 0.00000 -0.00003 -0.00003 1.87290 A15 1.92431 -0.00001 0.00000 -0.00025 -0.00025 1.92407 A16 1.90514 -0.00001 0.00000 -0.00008 -0.00008 1.90506 A17 1.92049 0.00001 0.00000 -0.00022 -0.00022 1.92027 A18 1.85491 0.00001 0.00000 0.00055 0.00055 1.85545 A19 1.98114 -0.00002 0.00000 0.00012 0.00011 1.98125 A20 1.90503 0.00000 0.00000 0.00021 0.00021 1.90524 A21 1.92057 0.00000 0.00000 -0.00044 -0.00044 1.92013 A22 1.87277 0.00001 0.00000 0.00043 0.00043 1.87320 A23 1.92431 0.00001 0.00000 -0.00025 -0.00025 1.92405 A24 1.85506 0.00000 0.00000 -0.00004 -0.00004 1.85502 A25 2.08901 -0.00001 0.00000 0.00032 0.00032 2.08933 A26 1.61995 -0.00007 0.00000 -0.00169 -0.00169 1.61826 A27 2.10278 0.00002 0.00000 -0.00029 -0.00029 2.10249 A28 1.74158 0.00004 0.00000 0.00024 0.00024 1.74182 A29 2.02193 0.00001 0.00000 0.00026 0.00026 2.02218 A30 1.70207 0.00001 0.00000 0.00074 0.00074 1.70282 A31 1.87440 0.00002 0.00000 0.00047 0.00046 1.87487 A32 1.73885 -0.00002 0.00000 -0.00094 -0.00094 1.73791 A33 1.56370 0.00000 0.00000 0.00106 0.00106 1.56475 A34 1.86729 0.00001 0.00000 -0.00002 -0.00002 1.86727 A35 2.19829 0.00002 0.00000 0.00074 0.00074 2.19902 A36 2.10241 -0.00004 0.00000 -0.00115 -0.00115 2.10126 A37 1.87574 -0.00003 0.00000 -0.00035 -0.00036 1.87539 A38 1.73810 0.00000 0.00000 0.00049 0.00050 1.73859 A39 1.56458 0.00000 0.00000 -0.00059 -0.00059 1.56399 A40 1.86723 0.00001 0.00000 -0.00011 -0.00011 1.86712 A41 2.19868 0.00000 0.00000 0.00020 0.00020 2.19888 A42 2.10121 0.00001 0.00000 0.00019 0.00019 2.10141 A43 1.90334 -0.00003 0.00000 0.00001 0.00001 1.90335 A44 2.35349 0.00002 0.00000 0.00003 0.00003 2.35352 A45 2.02635 0.00002 0.00000 -0.00003 -0.00003 2.02632 A46 1.88349 0.00002 0.00000 0.00010 0.00010 1.88358 A47 1.90329 -0.00001 0.00000 0.00000 0.00000 1.90329 A48 2.35361 0.00000 0.00000 -0.00006 -0.00006 2.35355 A49 2.02628 0.00001 0.00000 0.00006 0.00006 2.02634 D1 -0.00034 0.00001 0.00000 0.00006 0.00006 -0.00028 D2 2.97280 0.00002 0.00000 0.00013 0.00013 2.97293 D3 -2.97362 0.00000 0.00000 0.00055 0.00055 -2.97308 D4 -0.00048 0.00001 0.00000 0.00062 0.00062 0.00014 D5 0.60077 -0.00003 0.00000 -0.00138 -0.00138 0.59940 D6 -1.19587 -0.00003 0.00000 -0.00070 -0.00070 -1.19657 D7 -2.94870 0.00000 0.00000 -0.00050 -0.00050 -2.94919 D8 -2.70979 -0.00002 0.00000 -0.00186 -0.00186 -2.71165 D9 1.77675 -0.00002 0.00000 -0.00119 -0.00118 1.77557 D10 0.02392 0.00001 0.00000 -0.00098 -0.00098 0.02294 D11 -0.60026 0.00002 0.00000 -0.00014 -0.00014 -0.60040 D12 1.19602 0.00004 0.00000 0.00021 0.00021 1.19623 D13 2.94917 -0.00001 0.00000 -0.00049 -0.00049 2.94867 D14 2.71042 0.00001 0.00000 -0.00020 -0.00020 2.71023 D15 -1.77648 0.00003 0.00000 0.00015 0.00015 -1.77633 D16 -0.02333 -0.00001 0.00000 -0.00055 -0.00055 -0.02388 D17 0.57466 -0.00004 0.00000 0.00154 0.00154 0.57620 D18 -1.53180 -0.00003 0.00000 0.00162 0.00162 -1.53018 D19 2.73835 -0.00003 0.00000 0.00111 0.00111 2.73946 D20 -1.15173 0.00000 0.00000 0.00163 0.00163 -1.15009 D21 3.02501 0.00001 0.00000 0.00171 0.00171 3.02672 D22 1.01197 0.00000 0.00000 0.00120 0.00120 1.01317 D23 -2.95659 0.00000 0.00000 0.00194 0.00194 -2.95465 D24 1.22014 0.00000 0.00000 0.00201 0.00201 1.22215 D25 -0.79290 0.00000 0.00000 0.00151 0.00151 -0.79139 D26 -1.03653 0.00002 0.00000 0.00229 0.00228 -1.03424 D27 -2.97960 0.00002 0.00000 0.00231 0.00231 -2.97728 D28 1.19526 0.00001 0.00000 0.00218 0.00218 1.19744 D29 1.07131 0.00000 0.00000 0.00201 0.00201 1.07331 D30 -0.87176 0.00000 0.00000 0.00204 0.00204 -0.86973 D31 -2.98009 0.00000 0.00000 0.00191 0.00191 -2.97818 D32 3.13064 0.00000 0.00000 0.00208 0.00208 3.13272 D33 1.18757 0.00000 0.00000 0.00211 0.00211 1.18968 D34 -0.92076 0.00000 0.00000 0.00198 0.00198 -0.91878 D35 -0.00008 0.00000 0.00000 -0.00269 -0.00269 -0.00278 D36 -2.08803 -0.00001 0.00000 -0.00345 -0.00345 -2.09148 D37 2.16577 0.00000 0.00000 -0.00328 -0.00328 2.16249 D38 2.08811 0.00000 0.00000 -0.00274 -0.00274 2.08537 D39 0.00017 -0.00001 0.00000 -0.00350 -0.00350 -0.00333 D40 -2.02922 0.00000 0.00000 -0.00332 -0.00332 -2.03255 D41 -2.16586 0.00000 0.00000 -0.00225 -0.00225 -2.16811 D42 2.02938 0.00000 0.00000 -0.00301 -0.00301 2.02637 D43 -0.00001 0.00000 0.00000 -0.00284 -0.00284 -0.00284 D44 -0.57472 0.00004 0.00000 0.00281 0.00281 -0.57192 D45 1.15244 -0.00003 0.00000 0.00104 0.00104 1.15348 D46 2.95650 0.00001 0.00000 0.00209 0.00209 2.95859 D47 1.53150 0.00004 0.00000 0.00344 0.00344 1.53494 D48 -3.02452 -0.00003 0.00000 0.00167 0.00167 -3.02285 D49 -1.22046 0.00000 0.00000 0.00272 0.00272 -1.21774 D50 -2.73854 0.00005 0.00000 0.00349 0.00349 -2.73505 D51 -1.01138 -0.00002 0.00000 0.00172 0.00172 -1.00966 D52 0.79268 0.00001 0.00000 0.00278 0.00278 0.79546 D53 1.03550 -0.00001 0.00000 0.00256 0.00256 1.03806 D54 2.97853 0.00001 0.00000 0.00231 0.00231 2.98084 D55 -1.19521 -0.00003 0.00000 0.00125 0.00125 -1.19396 D56 -1.07250 0.00002 0.00000 0.00258 0.00258 -1.06992 D57 0.87053 0.00003 0.00000 0.00232 0.00232 0.87286 D58 2.97998 -0.00001 0.00000 0.00127 0.00127 2.98125 D59 -3.13149 0.00000 0.00000 0.00206 0.00206 -3.12943 D60 -1.18846 0.00001 0.00000 0.00180 0.00180 -1.18666 D61 0.92099 -0.00003 0.00000 0.00074 0.00074 0.92173 D62 0.00059 -0.00001 0.00000 -0.00280 -0.00280 -0.00221 D63 1.85381 -0.00002 0.00000 -0.00244 -0.00244 1.85137 D64 -1.79246 0.00001 0.00000 -0.00183 -0.00183 -1.79428 D65 -1.85294 0.00000 0.00000 -0.00193 -0.00193 -1.85487 D66 0.00027 -0.00001 0.00000 -0.00156 -0.00156 -0.00129 D67 2.63720 0.00002 0.00000 -0.00095 -0.00095 2.63624 D68 1.79119 0.00001 0.00000 -0.00067 -0.00067 1.79052 D69 -2.63878 0.00001 0.00000 -0.00030 -0.00030 -2.63908 D70 -0.00186 0.00003 0.00000 0.00031 0.00031 -0.00155 D71 -1.93941 -0.00001 0.00000 0.00193 0.00193 -1.93747 D72 1.20498 -0.00001 0.00000 0.00209 0.00209 1.20707 D73 0.00922 0.00001 0.00000 0.00206 0.00206 0.01128 D74 -3.12958 0.00001 0.00000 0.00222 0.00222 -3.12737 D75 2.68144 0.00002 0.00000 0.00151 0.00151 2.68295 D76 -0.45736 0.00001 0.00000 0.00166 0.00166 -0.45570 D77 1.94008 -0.00002 0.00000 0.00036 0.00036 1.94044 D78 -1.20438 -0.00002 0.00000 0.00032 0.00032 -1.20406 D79 -0.00968 0.00001 0.00000 0.00058 0.00058 -0.00910 D80 3.12904 0.00001 0.00000 0.00054 0.00054 3.12958 D81 -2.68044 -0.00002 0.00000 0.00000 0.00000 -2.68043 D82 0.45828 -0.00001 0.00000 -0.00004 -0.00004 0.45825 D83 0.01544 0.00000 0.00000 0.00072 0.00072 0.01616 D84 -3.12388 0.00000 0.00000 0.00075 0.00075 -3.12313 D85 -0.01527 -0.00001 0.00000 -0.00169 -0.00169 -0.01697 D86 3.12412 -0.00001 0.00000 -0.00182 -0.00182 3.12230 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009604 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-6.721922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586167 -2.415504 0.697608 2 6 0 0.587186 -2.414945 -0.699089 3 6 0 -0.222460 -1.489243 -1.356384 4 6 0 -1.533108 -1.103026 -0.762705 5 6 0 -1.533437 -1.101479 0.759418 6 6 0 -0.224167 -1.490109 1.354555 7 6 0 0.989196 0.188152 0.705715 8 6 0 0.988011 0.189797 -0.704632 9 6 0 0.110700 1.311401 -1.137150 10 8 0 -0.408758 1.955700 0.003935 11 6 0 0.114139 1.309774 1.142525 12 8 0 -0.233549 1.768462 -2.215253 13 8 0 -0.226123 1.765840 2.222315 14 1 0 1.321260 -3.014430 1.254196 15 1 0 1.323002 -3.013524 -1.255105 16 1 0 -0.120237 -1.328206 -2.441993 17 1 0 -2.298777 -1.841889 -1.131581 18 1 0 -1.853544 -0.097174 -1.148653 19 1 0 -2.301668 -1.836978 1.129646 20 1 0 -1.851200 -0.093865 1.143049 21 1 0 -0.123400 -1.330724 2.440561 22 1 0 1.802374 -0.160472 1.346739 23 1 0 1.800746 -0.156113 -1.347716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.393892 1.394448 0.000000 4 C 2.889020 2.494158 1.489771 0.000000 5 C 2.494635 2.889547 2.519055 1.522124 0.000000 6 C 1.394480 2.393965 2.710939 2.519116 1.489768 7 C 2.634677 2.985163 2.921303 3.191460 2.833674 8 C 2.985858 2.635407 2.170067 2.833867 3.188814 9 C 4.181175 3.782141 2.828898 2.944787 3.481687 10 O 4.536351 4.537475 3.708477 3.347791 3.343949 11 C 3.781330 4.181967 3.767272 3.487825 2.945405 12 O 5.163551 4.524737 3.369038 3.470475 4.333005 13 O 4.524177 5.164788 4.837629 4.341537 3.474284 14 H 1.099484 2.171076 3.394760 3.983562 3.471813 15 H 2.171092 1.099489 2.173049 3.471285 3.984152 16 H 3.396809 2.172363 1.102238 2.206109 3.506789 17 H 3.463794 2.973924 2.118016 1.126161 2.170215 18 H 3.838687 3.395781 2.154400 1.123999 2.179870 19 H 2.976733 3.467535 3.259505 2.170336 1.126147 20 H 3.395465 3.837527 3.293484 2.179790 1.124024 21 H 2.172123 3.396744 3.801543 3.507140 2.206128 22 H 2.643047 3.277918 3.629388 4.057536 3.515405 23 H 3.280762 2.644951 2.422947 3.514750 4.055923 6 7 8 9 10 6 C 0.000000 7 C 2.170208 0.000000 8 C 2.920909 1.410349 0.000000 9 C 3.764198 2.330149 1.488201 0.000000 10 O 3.705651 2.360296 2.360391 1.409621 0.000000 11 C 2.828206 1.488141 2.330234 2.279678 1.409620 12 O 4.833415 3.539003 2.503271 1.220540 2.233954 13 O 3.369601 2.503233 3.539075 3.406753 2.233968 14 H 2.173009 3.266133 3.770296 5.088890 5.409095 15 H 3.394827 3.769213 3.267492 4.493168 5.410856 16 H 3.801419 3.665821 2.559486 2.953552 4.104856 17 H 3.257089 4.278726 3.887545 3.968482 4.391270 18 H 3.295631 3.406062 2.890318 2.417120 2.762274 19 H 2.118234 3.887242 4.277193 4.568388 4.385742 20 H 2.154407 2.887671 3.399339 3.320110 2.752987 21 H 1.102256 2.560185 3.665987 4.453723 4.101117 22 H 2.423811 1.092570 2.234726 3.346323 3.342217 23 H 3.630714 2.234661 1.092588 2.248153 3.341949 11 12 13 14 15 11 C 0.000000 12 O 3.406751 0.000000 13 O 1.220541 4.437575 0.000000 14 H 4.490919 6.109874 5.116896 0.000000 15 H 5.089291 5.119777 6.110201 2.509302 0.000000 16 H 4.456752 3.107024 5.598222 4.310809 2.516334 17 H 4.574571 4.298156 5.344177 4.491264 3.808578 18 H 3.331782 2.691211 4.181237 4.935934 4.313568 19 H 3.967156 5.335228 4.299082 3.811498 4.495501 20 H 2.415111 4.166923 2.695217 4.313532 4.934684 21 H 2.951873 5.594077 3.105945 2.515824 4.310666 22 H 2.247991 4.533603 2.931230 2.895705 3.890925 23 H 3.345859 2.931717 4.532904 3.894847 2.898554 16 17 18 19 20 16 H 0.000000 17 H 2.593662 0.000000 18 H 2.488477 1.800709 0.000000 19 H 4.215933 2.261235 2.901444 0.000000 20 H 4.168015 2.903421 2.291706 1.800428 0.000000 21 H 4.882556 4.213521 4.171031 2.592227 2.489709 22 H 4.406192 5.078255 4.426819 4.438576 3.659854 23 H 2.502283 4.437865 3.660182 5.078625 4.420916 21 22 23 21 H 0.000000 22 H 2.504904 0.000000 23 H 4.408299 2.694460 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305144 0.704046 -0.661620 2 6 0 2.308207 -0.692644 -0.665369 3 6 0 1.373611 -1.353908 0.130712 4 6 0 0.968614 -0.763819 1.437307 5 6 0 0.963129 0.758291 1.440582 6 6 0 1.367450 1.357015 0.137715 7 6 0 -0.292983 0.706292 -1.098943 8 6 0 -0.290999 -0.704054 -1.100529 9 6 0 -1.422953 -1.141178 -0.238934 10 8 0 -2.076991 -0.002778 0.274203 11 6 0 -1.427171 1.138496 -0.237907 12 8 0 -1.881726 -2.221127 0.097154 13 8 0 -1.890472 2.216439 0.098413 14 1 0 2.912271 1.263620 -1.387662 15 1 0 2.917872 -1.245666 -1.394307 16 1 0 1.216742 -2.439720 0.024258 17 1 0 1.698267 -1.132323 2.211935 18 1 0 -0.040376 -1.152974 1.743693 19 1 0 1.687475 1.128875 2.219169 20 1 0 -0.049575 1.138712 1.745773 21 1 0 1.206603 2.442808 0.036972 22 1 0 0.064676 1.349818 -1.906200 23 1 0 0.067258 -1.344638 -1.909882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200783 0.8808631 0.6754107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607158652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000796 -0.000021 -0.000676 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195313260E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026285 0.000017713 -0.000036282 2 6 0.000035654 -0.000015163 0.000029136 3 6 0.000028445 0.000085964 0.000026214 4 6 0.000023118 -0.000003079 0.000038826 5 6 0.000012351 -0.000007485 -0.000013619 6 6 0.000082851 0.000048403 -0.000022791 7 6 -0.000030601 -0.000051020 -0.000104932 8 6 -0.000074327 -0.000083048 0.000121833 9 6 0.000035709 0.000004165 0.000013370 10 8 -0.000006456 0.000033785 -0.000010169 11 6 -0.000026486 -0.000013918 -0.000014586 12 8 -0.000004166 0.000003906 0.000001805 13 8 -0.000006577 -0.000007661 -0.000009560 14 1 -0.000014055 -0.000014052 0.000007488 15 1 -0.000001641 0.000006036 -0.000003240 16 1 -0.000009934 -0.000026252 -0.000007441 17 1 -0.000011489 0.000022202 -0.000013430 18 1 -0.000017797 -0.000004594 -0.000003882 19 1 0.000004567 -0.000007606 -0.000007589 20 1 -0.000015349 -0.000006023 0.000015235 21 1 -0.000013345 0.000015629 0.000000105 22 1 0.000027948 0.000001673 -0.000032408 23 1 0.000007866 0.000000426 0.000025917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121833 RMS 0.000033573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133511 RMS 0.000016477 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06503 0.00232 0.00398 0.00781 0.00870 Eigenvalues --- 0.00989 0.01214 0.01573 0.01854 0.02169 Eigenvalues --- 0.02195 0.02543 0.02917 0.03146 0.03422 Eigenvalues --- 0.03698 0.03938 0.04034 0.04107 0.04348 Eigenvalues --- 0.04355 0.04520 0.05260 0.05901 0.07538 Eigenvalues --- 0.08512 0.08737 0.08888 0.09231 0.09599 Eigenvalues --- 0.09721 0.10717 0.11788 0.12506 0.14115 Eigenvalues --- 0.15068 0.16136 0.17883 0.18216 0.23957 Eigenvalues --- 0.30564 0.33103 0.33162 0.35041 0.35580 Eigenvalues --- 0.35639 0.36622 0.37373 0.37569 0.37639 Eigenvalues --- 0.38226 0.39398 0.40249 0.42802 0.43475 Eigenvalues --- 0.44378 0.47380 0.52827 0.57105 0.69194 Eigenvalues --- 0.72516 1.18229 1.19016 Eigenvectors required to have negative eigenvalues: R7 R15 D14 D8 D64 1 0.53842 0.51019 0.17301 -0.16924 0.14842 D11 D17 D67 D5 D44 1 0.14715 -0.14606 0.14412 -0.14247 0.13574 RFO step: Lambda0=7.351465312D-08 Lambda=-5.80137244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123433 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63938 -0.00005 0.00000 0.00013 0.00013 2.63951 R2 2.63519 -0.00002 0.00000 -0.00012 -0.00012 2.63507 R3 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 2.63513 0.00001 0.00000 -0.00010 -0.00010 2.63503 R5 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R6 2.81526 0.00001 0.00000 -0.00002 -0.00002 2.81524 R7 4.10083 -0.00006 0.00000 0.00067 0.00067 4.10150 R8 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R9 2.87640 -0.00002 0.00000 -0.00006 -0.00006 2.87633 R10 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R11 2.12405 0.00000 0.00000 0.00002 0.00002 2.12407 R12 2.81525 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R13 2.12811 0.00000 0.00000 0.00003 0.00003 2.12814 R14 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R15 4.10110 -0.00006 0.00000 0.00015 0.00015 4.10124 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.66517 -0.00013 0.00000 -0.00038 -0.00038 2.66479 R18 2.81218 0.00002 0.00000 0.00010 0.00010 2.81228 R19 2.06466 0.00000 0.00000 0.00002 0.00002 2.06468 R20 2.81229 0.00000 0.00000 0.00000 0.00000 2.81229 R21 2.06469 -0.00001 0.00000 -0.00002 -0.00002 2.06468 R22 2.66380 -0.00002 0.00000 0.00000 0.00000 2.66379 R23 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R24 2.66380 -0.00001 0.00000 0.00001 0.00001 2.66381 R25 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 2.06152 0.00001 0.00000 -0.00009 -0.00009 2.06143 A2 2.10129 0.00000 0.00000 0.00005 0.00005 2.10134 A3 2.10775 -0.00001 0.00000 0.00007 0.00007 2.10782 A4 2.06146 -0.00001 0.00000 0.00003 0.00003 2.06148 A5 2.10131 0.00001 0.00000 0.00002 0.00002 2.10133 A6 2.10785 0.00000 0.00000 -0.00005 -0.00005 2.10781 A7 2.08871 0.00001 0.00000 0.00028 0.00028 2.08899 A8 1.61901 0.00000 0.00000 -0.00014 -0.00014 1.61887 A9 2.10295 -0.00001 0.00000 -0.00019 -0.00019 2.10276 A10 1.74210 -0.00001 0.00000 -0.00035 -0.00035 1.74175 A11 2.02217 0.00000 0.00000 0.00001 0.00001 2.02218 A12 1.70221 0.00002 0.00000 0.00025 0.00025 1.70246 A13 1.98118 -0.00001 0.00000 -0.00001 -0.00001 1.98117 A14 1.87290 0.00000 0.00000 0.00008 0.00008 1.87298 A15 1.92407 0.00001 0.00000 0.00014 0.00014 1.92420 A16 1.90506 0.00001 0.00000 0.00005 0.00005 1.90511 A17 1.92027 0.00000 0.00000 0.00008 0.00008 1.92035 A18 1.85545 -0.00001 0.00000 -0.00037 -0.00037 1.85508 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.90524 0.00000 0.00000 -0.00010 -0.00010 1.90514 A21 1.92013 0.00000 0.00000 0.00017 0.00017 1.92030 A22 1.87320 0.00000 0.00000 -0.00020 -0.00020 1.87300 A23 1.92405 0.00000 0.00000 0.00011 0.00011 1.92417 A24 1.85502 0.00000 0.00000 0.00000 0.00000 1.85503 A25 2.08933 0.00001 0.00000 -0.00020 -0.00020 2.08913 A26 1.61826 0.00000 0.00000 0.00048 0.00048 1.61873 A27 2.10249 0.00000 0.00000 0.00023 0.00023 2.10272 A28 1.74182 -0.00001 0.00000 0.00000 0.00000 1.74182 A29 2.02218 -0.00001 0.00000 -0.00013 -0.00013 2.02205 A30 1.70282 0.00001 0.00000 -0.00021 -0.00021 1.70260 A31 1.87487 0.00001 0.00000 0.00014 0.00014 1.87500 A32 1.73791 -0.00001 0.00000 0.00009 0.00009 1.73800 A33 1.56475 0.00000 0.00000 -0.00022 -0.00022 1.56453 A34 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A35 2.19902 -0.00002 0.00000 -0.00031 -0.00031 2.19872 A36 2.10126 0.00002 0.00000 0.00034 0.00034 2.10160 A37 1.87539 0.00001 0.00000 -0.00013 -0.00013 1.87526 A38 1.73859 -0.00001 0.00000 -0.00006 -0.00006 1.73854 A39 1.56399 0.00000 0.00000 -0.00001 -0.00001 1.56398 A40 1.86712 0.00001 0.00000 0.00011 0.00011 1.86723 A41 2.19888 -0.00002 0.00000 0.00005 0.00005 2.19893 A42 2.10141 0.00000 0.00000 -0.00007 -0.00007 2.10134 A43 1.90335 0.00002 0.00000 -0.00003 -0.00003 1.90332 A44 2.35352 0.00000 0.00000 0.00002 0.00002 2.35354 A45 2.02632 -0.00001 0.00000 0.00000 0.00000 2.02632 A46 1.88358 -0.00004 0.00000 -0.00007 -0.00007 1.88352 A47 1.90329 0.00001 0.00000 0.00000 0.00000 1.90330 A48 2.35355 0.00000 0.00000 0.00001 0.00001 2.35357 A49 2.02634 -0.00001 0.00000 -0.00002 -0.00002 2.02632 D1 -0.00028 0.00000 0.00000 0.00012 0.00012 -0.00016 D2 2.97293 -0.00001 0.00000 0.00011 0.00011 2.97304 D3 -2.97308 0.00000 0.00000 -0.00011 -0.00011 -2.97318 D4 0.00014 -0.00001 0.00000 -0.00012 -0.00012 0.00002 D5 0.59940 0.00001 0.00000 0.00042 0.00042 0.59981 D6 -1.19657 0.00002 0.00000 0.00017 0.00017 -1.19640 D7 -2.94919 0.00000 0.00000 0.00010 0.00010 -2.94910 D8 -2.71165 0.00001 0.00000 0.00065 0.00065 -2.71100 D9 1.77557 0.00002 0.00000 0.00040 0.00040 1.77597 D10 0.02294 0.00000 0.00000 0.00033 0.00033 0.02327 D11 -0.60040 0.00000 0.00000 0.00042 0.00042 -0.59998 D12 1.19623 -0.00001 0.00000 -0.00002 -0.00002 1.19621 D13 2.94867 0.00000 0.00000 0.00016 0.00016 2.94883 D14 2.71023 0.00000 0.00000 0.00043 0.00043 2.71066 D15 -1.77633 -0.00001 0.00000 -0.00001 -0.00001 -1.77634 D16 -0.02388 0.00000 0.00000 0.00017 0.00017 -0.02372 D17 0.57620 0.00000 0.00000 -0.00157 -0.00157 0.57463 D18 -1.53018 -0.00001 0.00000 -0.00169 -0.00169 -1.53187 D19 2.73946 0.00000 0.00000 -0.00136 -0.00136 2.73811 D20 -1.15009 0.00001 0.00000 -0.00127 -0.00127 -1.15136 D21 3.02672 0.00000 0.00000 -0.00138 -0.00138 3.02533 D22 1.01317 0.00001 0.00000 -0.00106 -0.00106 1.01212 D23 -2.95465 -0.00001 0.00000 -0.00136 -0.00136 -2.95602 D24 1.22215 -0.00001 0.00000 -0.00148 -0.00148 1.22067 D25 -0.79139 -0.00001 0.00000 -0.00115 -0.00115 -0.79254 D26 -1.03424 0.00000 0.00000 -0.00119 -0.00119 -1.03543 D27 -2.97728 -0.00002 0.00000 -0.00125 -0.00125 -2.97853 D28 1.19744 -0.00002 0.00000 -0.00117 -0.00117 1.19627 D29 1.07331 0.00000 0.00000 -0.00099 -0.00099 1.07232 D30 -0.86973 -0.00001 0.00000 -0.00105 -0.00105 -0.87077 D31 -2.97818 -0.00001 0.00000 -0.00097 -0.00097 -2.97915 D32 3.13272 0.00001 0.00000 -0.00100 -0.00100 3.13172 D33 1.18968 -0.00001 0.00000 -0.00106 -0.00106 1.18862 D34 -0.91878 -0.00001 0.00000 -0.00098 -0.00098 -0.91976 D35 -0.00278 0.00000 0.00000 0.00201 0.00201 -0.00076 D36 -2.09148 0.00000 0.00000 0.00234 0.00234 -2.08915 D37 2.16249 0.00001 0.00000 0.00229 0.00229 2.16478 D38 2.08537 0.00001 0.00000 0.00215 0.00215 2.08752 D39 -0.00333 0.00001 0.00000 0.00247 0.00247 -0.00086 D40 -2.03255 0.00001 0.00000 0.00243 0.00243 -2.03012 D41 -2.16811 0.00000 0.00000 0.00177 0.00177 -2.16633 D42 2.02637 0.00000 0.00000 0.00210 0.00210 2.02847 D43 -0.00284 0.00000 0.00000 0.00205 0.00205 -0.00079 D44 -0.57192 -0.00001 0.00000 -0.00158 -0.00158 -0.57349 D45 1.15348 -0.00001 0.00000 -0.00107 -0.00107 1.15241 D46 2.95859 -0.00001 0.00000 -0.00136 -0.00136 2.95723 D47 1.53494 -0.00001 0.00000 -0.00184 -0.00184 1.53310 D48 -3.02285 -0.00001 0.00000 -0.00134 -0.00134 -3.02419 D49 -1.21774 0.00000 0.00000 -0.00162 -0.00162 -1.21936 D50 -2.73505 -0.00001 0.00000 -0.00189 -0.00189 -2.73694 D51 -1.00966 -0.00001 0.00000 -0.00138 -0.00138 -1.01104 D52 0.79546 -0.00001 0.00000 -0.00167 -0.00167 0.79379 D53 1.03806 0.00000 0.00000 -0.00126 -0.00126 1.03680 D54 2.98084 0.00000 0.00000 -0.00119 -0.00119 2.97964 D55 -1.19396 0.00001 0.00000 -0.00088 -0.00088 -1.19484 D56 -1.06992 -0.00001 0.00000 -0.00116 -0.00116 -1.07108 D57 0.87286 -0.00001 0.00000 -0.00110 -0.00110 0.87176 D58 2.98125 0.00001 0.00000 -0.00078 -0.00078 2.98047 D59 -3.12943 0.00000 0.00000 -0.00097 -0.00097 -3.13040 D60 -1.18666 0.00000 0.00000 -0.00090 -0.00090 -1.18756 D61 0.92173 0.00002 0.00000 -0.00058 -0.00058 0.92115 D62 -0.00221 0.00000 0.00000 0.00143 0.00143 -0.00078 D63 1.85137 0.00001 0.00000 0.00136 0.00136 1.85273 D64 -1.79428 -0.00001 0.00000 0.00152 0.00152 -1.79276 D65 -1.85487 0.00001 0.00000 0.00128 0.00128 -1.85359 D66 -0.00129 0.00002 0.00000 0.00121 0.00121 -0.00008 D67 2.63624 0.00000 0.00000 0.00137 0.00137 2.63761 D68 1.79052 0.00001 0.00000 0.00110 0.00110 1.79163 D69 -2.63908 0.00001 0.00000 0.00103 0.00103 -2.63805 D70 -0.00155 0.00000 0.00000 0.00119 0.00119 -0.00036 D71 -1.93747 -0.00002 0.00000 -0.00140 -0.00140 -1.93887 D72 1.20707 -0.00001 0.00000 -0.00156 -0.00156 1.20551 D73 0.01128 -0.00001 0.00000 -0.00122 -0.00122 0.01006 D74 -3.12737 0.00000 0.00000 -0.00138 -0.00138 -3.12874 D75 2.68295 -0.00002 0.00000 -0.00127 -0.00127 2.68168 D76 -0.45570 -0.00001 0.00000 -0.00143 -0.00143 -0.45712 D77 1.94044 0.00000 0.00000 -0.00095 -0.00095 1.93949 D78 -1.20406 0.00001 0.00000 -0.00102 -0.00102 -1.20508 D79 -0.00910 -0.00001 0.00000 -0.00083 -0.00083 -0.00993 D80 3.12958 -0.00001 0.00000 -0.00089 -0.00089 3.12869 D81 -2.68043 0.00000 0.00000 -0.00101 -0.00101 -2.68145 D82 0.45825 0.00001 0.00000 -0.00108 -0.00108 0.45717 D83 0.01616 0.00001 0.00000 0.00006 0.00006 0.01622 D84 -3.12313 0.00000 0.00000 0.00011 0.00011 -3.12302 D85 -0.01697 0.00000 0.00000 0.00070 0.00070 -0.01627 D86 3.12230 0.00000 0.00000 0.00082 0.00082 3.12312 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006128 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-2.533149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586474 -2.415723 0.697465 2 6 0 0.586821 -2.415017 -0.699301 3 6 0 -0.222960 -1.489170 -1.356116 4 6 0 -1.533091 -1.102141 -0.761845 5 6 0 -1.533206 -1.102261 0.760245 6 6 0 -0.223513 -1.490370 1.354765 7 6 0 0.988829 0.188619 0.705647 8 6 0 0.988429 0.189718 -0.704499 9 6 0 0.111997 1.311596 -1.138089 10 8 0 -0.408664 1.956010 0.002379 11 6 0 0.112750 1.309872 1.141536 12 8 0 -0.230742 1.768833 -2.216596 13 8 0 -0.229365 1.765411 2.220957 14 1 0 1.321656 -3.014879 1.253683 15 1 0 1.322275 -3.013630 -1.255750 16 1 0 -0.121165 -1.328307 -2.441800 17 1 0 -2.299727 -1.839630 -1.131484 18 1 0 -1.852688 -0.095608 -1.146738 19 1 0 -2.300526 -1.839138 1.129674 20 1 0 -1.852076 -0.095512 1.145203 21 1 0 -0.122403 -1.330792 2.440705 22 1 0 1.802009 -0.159442 1.346995 23 1 0 1.801240 -0.156998 -1.347036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.393925 1.394397 0.000000 4 C 2.889229 2.494310 1.489762 0.000000 5 C 2.494427 2.889311 2.519013 1.522090 0.000000 6 C 1.394417 2.393909 2.710881 2.519079 1.489758 7 C 2.635252 2.985701 2.921348 3.190561 2.833728 8 C 2.985865 2.635519 2.170422 2.833770 3.189565 9 C 4.181781 3.782279 2.829138 2.945166 3.483831 10 O 4.537124 4.537534 3.707999 3.346739 3.345442 11 C 3.781755 4.181892 3.766378 3.485608 2.944986 12 O 5.164310 4.524952 3.369728 3.472017 4.336032 13 O 4.524213 5.164305 4.836092 4.338164 3.472352 14 H 1.099481 2.171167 3.394802 3.983780 3.471574 15 H 2.171162 1.099484 2.172971 3.471433 3.983884 16 H 3.396794 2.172207 1.102247 2.206113 3.506857 17 H 3.465125 2.974897 2.118075 1.126167 2.170231 18 H 3.838428 3.395741 2.154499 1.124008 2.179909 19 H 2.975571 3.466057 3.258513 2.170245 1.126163 20 H 3.395641 3.838036 3.294374 2.179883 1.124018 21 H 2.172203 3.396789 3.801452 3.506943 2.206023 22 H 2.643901 3.278967 3.629804 4.056942 3.515230 23 H 3.279859 2.644432 2.423251 3.514755 4.056191 6 7 8 9 10 6 C 0.000000 7 C 2.170284 0.000000 8 C 2.920970 1.410146 0.000000 9 C 3.765356 2.330080 1.488201 0.000000 10 O 3.706854 2.360348 2.360366 1.409619 0.000000 11 C 2.828409 1.488194 2.330108 2.279626 1.409626 12 O 4.834984 3.538916 2.503281 1.220537 2.233952 13 O 3.369041 2.503285 3.538943 3.406709 2.233957 14 H 2.172992 3.267036 3.770274 5.089424 5.410130 15 H 3.394785 3.769968 3.267533 4.492905 5.410763 16 H 3.801400 3.666002 2.560042 2.953492 4.104072 17 H 3.257926 4.278252 3.887485 3.968209 4.389607 18 H 3.295010 3.403870 2.889451 2.416668 2.759495 19 H 2.118086 3.887345 4.277577 4.570574 4.387834 20 H 2.154476 2.888716 3.401650 3.324299 2.756488 21 H 1.102249 2.560053 3.665815 4.454764 4.102492 22 H 2.423668 1.092582 2.234379 3.346003 3.342185 23 H 3.630046 2.234495 1.092579 2.248103 3.342065 11 12 13 14 15 11 C 0.000000 12 O 3.406711 0.000000 13 O 1.220536 4.437554 0.000000 14 H 4.491937 6.110374 5.117857 0.000000 15 H 5.089459 5.119280 6.110181 2.509433 0.000000 16 H 4.455895 3.107249 5.596794 4.310783 2.516058 17 H 4.572311 4.298740 5.340559 4.492732 3.809542 18 H 3.327841 2.692850 4.176115 4.935648 4.313597 19 H 3.967406 5.338443 4.298067 3.810242 4.493813 20 H 2.415711 4.172073 2.693227 4.313589 4.935230 21 H 2.952328 5.595521 3.105834 2.516044 4.310779 22 H 2.248264 4.533155 2.931783 2.897062 3.892404 23 H 3.345997 2.931537 4.533166 3.893742 2.897945 16 17 18 19 20 16 H 0.000000 17 H 2.593166 0.000000 18 H 2.488956 1.800469 0.000000 19 H 4.214971 2.261158 2.902156 0.000000 20 H 4.169224 2.902696 2.291942 1.800439 0.000000 21 H 4.882505 4.214283 4.170049 2.592573 2.489179 22 H 4.406791 5.078397 4.424883 4.438400 3.660211 23 H 2.503220 4.437977 3.659928 5.078205 4.422867 21 22 23 21 H 0.000000 22 H 2.504321 0.000000 23 H 4.407400 2.694032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306447 0.699868 -0.662913 2 6 0 2.307331 -0.696898 -0.663851 3 6 0 1.371598 -1.355107 0.133336 4 6 0 0.966596 -0.761841 1.438480 5 6 0 0.964988 0.760248 1.439232 6 6 0 1.369714 1.355773 0.135035 7 6 0 -0.292352 0.705282 -1.099684 8 6 0 -0.291856 -0.704863 -1.099886 9 6 0 -1.424737 -1.140099 -0.238555 10 8 0 -2.077277 -0.000584 0.274011 11 6 0 -1.425590 1.139527 -0.238334 12 8 0 -1.885244 -2.219269 0.097655 13 8 0 -1.886841 2.218285 0.098175 14 1 0 2.914646 1.257080 -1.389871 15 1 0 2.916252 -1.252352 -1.391553 16 1 0 1.213328 -2.440928 0.028969 17 1 0 1.694297 -1.130977 2.214651 18 1 0 -0.043639 -1.148008 1.744571 19 1 0 1.691229 1.130178 2.216386 20 1 0 -0.046329 1.143932 1.744915 21 1 0 1.210255 2.441575 0.032276 22 1 0 0.065709 1.347374 -1.907920 23 1 0 0.066312 -1.346658 -1.908307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201306 0.8807986 0.6753714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5570323379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000571 0.000010 0.000649 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198052886E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010326 0.000032679 -0.000038083 2 6 0.000008000 0.000009344 0.000033837 3 6 0.000010327 0.000028634 -0.000003645 4 6 0.000007478 -0.000005635 0.000008774 5 6 -0.000007630 -0.000006868 -0.000008143 6 6 0.000027327 0.000004281 0.000013451 7 6 -0.000010691 -0.000034832 -0.000019508 8 6 -0.000011378 -0.000013846 -0.000006164 9 6 -0.000002337 -0.000012896 -0.000008780 10 8 -0.000000897 0.000012082 0.000004696 11 6 -0.000001606 -0.000009252 0.000003416 12 8 -0.000002304 -0.000000989 0.000002684 13 8 0.000003910 0.000001306 -0.000001697 14 1 -0.000002524 -0.000002613 0.000000487 15 1 0.000002442 0.000002225 0.000001240 16 1 -0.000009821 -0.000004370 -0.000001211 17 1 -0.000001931 0.000003220 -0.000003337 18 1 0.000003993 0.000003484 0.000001172 19 1 -0.000002122 -0.000000552 -0.000001184 20 1 -0.000004234 -0.000002405 0.000001550 21 1 0.000000460 0.000003304 0.000004075 22 1 -0.000005508 0.000001349 0.000001288 23 1 0.000009374 -0.000007651 0.000015082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038083 RMS 0.000011689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034107 RMS 0.000006197 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06442 0.00160 0.00399 0.00827 0.00891 Eigenvalues --- 0.01018 0.01275 0.01624 0.01852 0.02156 Eigenvalues --- 0.02207 0.02515 0.02912 0.03129 0.03446 Eigenvalues --- 0.03701 0.03953 0.04047 0.04108 0.04308 Eigenvalues --- 0.04352 0.04518 0.05227 0.05892 0.07534 Eigenvalues --- 0.08509 0.08727 0.08888 0.09233 0.09549 Eigenvalues --- 0.09707 0.10711 0.11642 0.12494 0.14121 Eigenvalues --- 0.15067 0.16133 0.17887 0.18213 0.23978 Eigenvalues --- 0.30546 0.33110 0.33162 0.35040 0.35580 Eigenvalues --- 0.35641 0.36620 0.37366 0.37570 0.37639 Eigenvalues --- 0.38227 0.39473 0.40276 0.42806 0.43476 Eigenvalues --- 0.44344 0.47377 0.52827 0.57109 0.69125 Eigenvalues --- 0.72528 1.18229 1.19016 Eigenvectors required to have negative eigenvalues: R7 R15 D14 D8 D11 1 0.53828 0.51867 0.17459 -0.16747 0.14396 D64 D17 D5 D44 D67 1 0.13766 -0.13742 -0.13732 0.13609 0.13135 RFO step: Lambda0=1.251532715D-08 Lambda=-7.54158013D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051065 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 -0.00003 0.00000 0.00001 0.00001 2.63952 R2 2.63507 -0.00002 0.00000 -0.00006 -0.00006 2.63501 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.63503 0.00000 0.00000 -0.00002 -0.00002 2.63501 R5 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81524 0.00000 0.00000 -0.00001 -0.00001 2.81523 R7 4.10150 -0.00003 0.00000 0.00013 0.00013 4.10163 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08294 R9 2.87633 0.00000 0.00000 0.00000 0.00000 2.87633 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R11 2.12407 0.00000 0.00000 0.00002 0.00002 2.12408 R12 2.81524 0.00001 0.00000 0.00001 0.00001 2.81524 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R15 4.10124 -0.00003 0.00000 0.00019 0.00019 4.10143 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.66479 -0.00001 0.00000 -0.00003 -0.00003 2.66476 R18 2.81228 0.00000 0.00000 0.00000 0.00000 2.81228 R19 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R20 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81228 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06466 R22 2.66379 0.00001 0.00000 0.00002 0.00002 2.66381 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66381 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06143 0.00001 0.00000 0.00006 0.00006 2.06149 A2 2.10134 -0.00001 0.00000 -0.00004 -0.00004 2.10130 A3 2.10782 -0.00001 0.00000 0.00000 0.00000 2.10781 A4 2.06148 0.00000 0.00000 0.00001 0.00001 2.06149 A5 2.10133 0.00000 0.00000 -0.00002 -0.00002 2.10131 A6 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A7 2.08899 0.00000 0.00000 0.00009 0.00009 2.08908 A8 1.61887 -0.00001 0.00000 -0.00016 -0.00016 1.61871 A9 2.10276 0.00000 0.00000 0.00003 0.00003 2.10279 A10 1.74175 0.00001 0.00000 -0.00005 -0.00005 1.74170 A11 2.02218 0.00000 0.00000 -0.00004 -0.00004 2.02214 A12 1.70246 0.00000 0.00000 0.00002 0.00002 1.70248 A13 1.98117 0.00000 0.00000 0.00005 0.00005 1.98122 A14 1.87298 0.00000 0.00000 0.00004 0.00004 1.87302 A15 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92417 A16 1.90511 0.00000 0.00000 -0.00001 -0.00001 1.90511 A17 1.92035 0.00000 0.00000 -0.00001 -0.00001 1.92034 A18 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85502 A19 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A20 1.90514 0.00000 0.00000 0.00000 0.00000 1.90513 A21 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A22 1.87300 0.00000 0.00000 -0.00005 -0.00005 1.87295 A23 1.92417 0.00000 0.00000 0.00004 0.00004 1.92420 A24 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A25 2.08913 0.00000 0.00000 -0.00009 -0.00009 2.08904 A26 1.61873 -0.00002 0.00000 -0.00009 -0.00009 1.61865 A27 2.10272 0.00000 0.00000 0.00005 0.00005 2.10278 A28 1.74182 0.00001 0.00000 0.00008 0.00008 1.74190 A29 2.02205 0.00000 0.00000 0.00005 0.00005 2.02210 A30 1.70260 0.00000 0.00000 -0.00001 -0.00001 1.70259 A31 1.87500 0.00001 0.00000 0.00010 0.00010 1.87511 A32 1.73800 0.00000 0.00000 0.00013 0.00013 1.73813 A33 1.56453 0.00000 0.00000 -0.00017 -0.00017 1.56436 A34 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A35 2.19872 0.00000 0.00000 0.00004 0.00004 2.19875 A36 2.10160 0.00000 0.00000 -0.00007 -0.00007 2.10153 A37 1.87526 0.00000 0.00000 -0.00009 -0.00009 1.87517 A38 1.73854 -0.00001 0.00000 -0.00034 -0.00034 1.73819 A39 1.56398 0.00000 0.00000 0.00018 0.00018 1.56416 A40 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A41 2.19893 -0.00001 0.00000 -0.00010 -0.00010 2.19883 A42 2.10134 0.00001 0.00000 0.00021 0.00021 2.10155 A43 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A44 2.35354 0.00000 0.00000 0.00001 0.00001 2.35355 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.88352 -0.00001 0.00000 -0.00001 -0.00001 1.88351 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A48 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 D1 -0.00016 0.00000 0.00000 0.00032 0.00032 0.00015 D2 2.97304 0.00000 0.00000 0.00020 0.00020 2.97324 D3 -2.97318 0.00000 0.00000 0.00022 0.00022 -2.97296 D4 0.00002 0.00000 0.00000 0.00010 0.00010 0.00012 D5 0.59981 0.00000 0.00000 -0.00010 -0.00010 0.59972 D6 -1.19640 0.00000 0.00000 -0.00012 -0.00012 -1.19652 D7 -2.94910 0.00000 0.00000 -0.00007 -0.00007 -2.94917 D8 -2.71100 0.00000 0.00000 -0.00001 -0.00001 -2.71101 D9 1.77597 0.00000 0.00000 -0.00003 -0.00003 1.77594 D10 0.02327 0.00000 0.00000 0.00002 0.00002 0.02329 D11 -0.59998 0.00000 0.00000 0.00012 0.00012 -0.59985 D12 1.19621 0.00001 0.00000 -0.00001 -0.00001 1.19620 D13 2.94883 0.00000 0.00000 -0.00008 -0.00008 2.94875 D14 2.71066 0.00000 0.00000 0.00024 0.00024 2.71090 D15 -1.77634 0.00000 0.00000 0.00011 0.00011 -1.77623 D16 -0.02372 0.00000 0.00000 0.00004 0.00004 -0.02368 D17 0.57463 -0.00001 0.00000 -0.00080 -0.00080 0.57383 D18 -1.53187 -0.00001 0.00000 -0.00085 -0.00085 -1.53272 D19 2.73811 -0.00001 0.00000 -0.00080 -0.00080 2.73731 D20 -1.15136 0.00000 0.00000 -0.00060 -0.00060 -1.15196 D21 3.02533 0.00000 0.00000 -0.00066 -0.00066 3.02467 D22 1.01212 0.00000 0.00000 -0.00060 -0.00060 1.01152 D23 -2.95602 0.00000 0.00000 -0.00059 -0.00059 -2.95661 D24 1.22067 0.00000 0.00000 -0.00065 -0.00065 1.22002 D25 -0.79254 0.00000 0.00000 -0.00059 -0.00059 -0.79313 D26 -1.03543 0.00000 0.00000 -0.00056 -0.00056 -1.03600 D27 -2.97853 0.00000 0.00000 -0.00040 -0.00040 -2.97893 D28 1.19627 -0.00001 0.00000 -0.00062 -0.00062 1.19566 D29 1.07232 0.00000 0.00000 -0.00052 -0.00052 1.07180 D30 -0.87077 0.00000 0.00000 -0.00036 -0.00036 -0.87113 D31 -2.97915 -0.00001 0.00000 -0.00057 -0.00057 -2.97973 D32 3.13172 0.00000 0.00000 -0.00056 -0.00056 3.13115 D33 1.18862 0.00000 0.00000 -0.00040 -0.00040 1.18822 D34 -0.91976 -0.00001 0.00000 -0.00062 -0.00062 -0.92038 D35 -0.00076 0.00000 0.00000 0.00097 0.00097 0.00020 D36 -2.08915 0.00000 0.00000 0.00103 0.00103 -2.08811 D37 2.16478 0.00000 0.00000 0.00102 0.00102 2.16580 D38 2.08752 0.00000 0.00000 0.00105 0.00105 2.08857 D39 -0.00086 0.00000 0.00000 0.00112 0.00112 0.00026 D40 -2.03012 0.00000 0.00000 0.00111 0.00111 -2.02901 D41 -2.16633 0.00000 0.00000 0.00098 0.00098 -2.16535 D42 2.02847 0.00000 0.00000 0.00105 0.00105 2.02952 D43 -0.00079 0.00000 0.00000 0.00103 0.00103 0.00025 D44 -0.57349 0.00000 0.00000 -0.00059 -0.00059 -0.57408 D45 1.15241 -0.00001 0.00000 -0.00066 -0.00066 1.15175 D46 2.95723 0.00000 0.00000 -0.00061 -0.00061 2.95662 D47 1.53310 0.00000 0.00000 -0.00062 -0.00062 1.53247 D48 -3.02419 -0.00001 0.00000 -0.00070 -0.00070 -3.02489 D49 -1.21936 0.00000 0.00000 -0.00065 -0.00065 -1.22001 D50 -2.73694 0.00001 0.00000 -0.00062 -0.00062 -2.73756 D51 -1.01104 -0.00001 0.00000 -0.00070 -0.00070 -1.01174 D52 0.79379 0.00000 0.00000 -0.00065 -0.00065 0.79314 D53 1.03680 0.00000 0.00000 -0.00054 -0.00054 1.03626 D54 2.97964 0.00000 0.00000 -0.00044 -0.00044 2.97920 D55 -1.19484 0.00000 0.00000 -0.00054 -0.00054 -1.19538 D56 -1.07108 0.00000 0.00000 -0.00044 -0.00044 -1.07152 D57 0.87176 0.00001 0.00000 -0.00034 -0.00034 0.87142 D58 2.98047 0.00000 0.00000 -0.00044 -0.00044 2.98003 D59 -3.13040 0.00000 0.00000 -0.00050 -0.00050 -3.13090 D60 -1.18756 0.00000 0.00000 -0.00041 -0.00041 -1.18796 D61 0.92115 0.00000 0.00000 -0.00050 -0.00050 0.92065 D62 -0.00078 0.00000 0.00000 0.00064 0.00064 -0.00013 D63 1.85273 0.00000 0.00000 0.00022 0.00022 1.85296 D64 -1.79276 0.00000 0.00000 0.00052 0.00052 -1.79224 D65 -1.85359 0.00000 0.00000 0.00045 0.00045 -1.85314 D66 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D67 2.63761 0.00000 0.00000 0.00033 0.00033 2.63794 D68 1.79163 0.00000 0.00000 0.00052 0.00052 1.79215 D69 -2.63805 0.00000 0.00000 0.00010 0.00010 -2.63795 D70 -0.00036 0.00000 0.00000 0.00040 0.00040 0.00005 D71 -1.93887 0.00000 0.00000 -0.00021 -0.00021 -1.93908 D72 1.20551 0.00000 0.00000 -0.00018 -0.00018 1.20533 D73 0.01006 0.00000 0.00000 -0.00004 -0.00004 0.01002 D74 -3.12874 0.00000 0.00000 -0.00002 -0.00002 -3.12876 D75 2.68168 0.00000 0.00000 -0.00007 -0.00007 2.68161 D76 -0.45712 0.00000 0.00000 -0.00005 -0.00005 -0.45717 D77 1.93949 0.00000 0.00000 -0.00024 -0.00024 1.93925 D78 -1.20508 0.00000 0.00000 -0.00027 -0.00027 -1.20535 D79 -0.00993 0.00000 0.00000 -0.00001 -0.00001 -0.00993 D80 3.12869 0.00000 0.00000 -0.00004 -0.00004 3.12865 D81 -2.68145 0.00000 0.00000 -0.00018 -0.00018 -2.68163 D82 0.45717 0.00000 0.00000 -0.00022 -0.00022 0.45695 D83 0.01622 0.00000 0.00000 -0.00002 -0.00002 0.01620 D84 -3.12302 0.00000 0.00000 0.00001 0.00001 -3.12302 D85 -0.01627 0.00000 0.00000 0.00004 0.00004 -0.01623 D86 3.12312 0.00000 0.00000 0.00002 0.00002 3.12314 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-3.145090D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586622 -2.415638 0.697374 2 6 0 0.586670 -2.414929 -0.699398 3 6 0 -0.223171 -1.489028 -1.356044 4 6 0 -1.533094 -1.101700 -0.761526 5 6 0 -1.533262 -1.102694 0.760561 6 6 0 -0.223402 -1.490528 1.354904 7 6 0 0.988698 0.188717 0.705657 8 6 0 0.988722 0.189604 -0.704473 9 6 0 0.112373 1.311370 -1.138501 10 8 0 -0.408674 1.955933 0.001718 11 6 0 0.112407 1.309966 1.141129 12 8 0 -0.230041 1.768453 -2.217174 13 8 0 -0.230075 1.765630 2.220380 14 1 0 1.322031 -3.014709 1.253397 15 1 0 1.322035 -3.013518 -1.255991 16 1 0 -0.121560 -1.328104 -2.441735 17 1 0 -2.300148 -1.838531 -1.131606 18 1 0 -1.852167 -0.094773 -1.145848 19 1 0 -2.300202 -1.840199 1.129537 20 1 0 -1.852670 -0.096340 1.146094 21 1 0 -0.122144 -1.330983 2.440834 22 1 0 1.801713 -0.159118 1.347337 23 1 0 1.801691 -0.157436 -1.346625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.393929 1.394388 0.000000 4 C 2.889294 2.494359 1.489756 0.000000 5 C 2.494338 2.889213 2.519050 1.522088 0.000000 6 C 1.394386 2.393927 2.710949 2.519079 1.489763 7 C 2.635222 2.985762 2.921312 3.190178 2.833908 8 C 2.985657 2.635387 2.170492 2.833774 3.190104 9 C 4.181620 3.781941 2.828807 2.944925 3.484574 10 O 4.537090 4.537258 3.707518 3.346040 3.346004 11 C 3.781789 4.181782 3.766013 3.484810 2.945163 12 O 5.164121 4.524526 3.369387 3.471978 4.336908 13 O 4.524328 5.164227 4.835664 4.337188 3.472268 14 H 1.099488 2.171152 3.394781 3.983876 3.471511 15 H 2.171159 1.099486 2.172957 3.471500 3.983774 16 H 3.396802 2.172215 1.102246 2.206080 3.506910 17 H 3.465784 2.975358 2.118103 1.126166 2.170223 18 H 3.838174 3.395639 2.154474 1.124016 2.179909 19 H 2.975173 3.465451 3.258143 2.170244 1.126168 20 H 3.395679 3.838238 3.294775 2.179883 1.124013 21 H 2.172206 3.396823 3.801508 3.506916 2.206057 22 H 2.644009 3.279350 3.630026 4.056687 3.515210 23 H 3.279299 2.644135 2.423487 3.514935 4.056557 6 7 8 9 10 6 C 0.000000 7 C 2.170385 0.000000 8 C 2.921151 1.410130 0.000000 9 C 3.765694 2.330067 1.488196 0.000000 10 O 3.707228 2.360346 2.360368 1.409628 0.000000 11 C 2.828646 1.488194 2.330104 2.279630 1.409629 12 O 4.835364 3.538902 2.503279 1.220535 2.233952 13 O 3.369222 2.503287 3.538938 3.406714 2.233959 14 H 2.172969 3.266966 3.769877 5.089147 5.410113 15 H 3.394798 3.770077 3.267302 4.492410 5.410419 16 H 3.801477 3.665991 2.560126 2.952960 4.103389 17 H 3.258330 4.278057 3.887472 3.967642 4.388628 18 H 3.294658 3.402785 2.889002 2.415929 2.757893 19 H 2.118056 3.887549 4.277933 4.571313 4.388676 20 H 2.154502 2.889397 3.402920 3.326021 2.757997 21 H 1.102248 2.560136 3.665946 4.455184 4.103072 22 H 2.423593 1.092583 2.234387 3.345982 3.342146 23 H 3.629931 2.234422 1.092573 2.248223 3.342166 11 12 13 14 15 11 C 0.000000 12 O 3.406710 0.000000 13 O 1.220535 4.437554 0.000000 14 H 4.492061 6.110027 5.118176 0.000000 15 H 5.089391 5.118599 6.110193 2.509389 0.000000 16 H 4.455454 3.106583 5.596274 4.310754 2.516064 17 H 4.571518 4.298154 5.339568 4.493531 3.810023 18 H 3.326125 2.692702 4.174179 4.935377 4.313556 19 H 3.967916 5.339326 4.298530 3.809907 4.493110 20 H 2.416454 4.173960 2.693295 4.313597 4.935453 21 H 2.952772 5.595996 3.106326 2.516064 4.310811 22 H 2.248218 4.533133 2.931726 2.897123 3.892944 23 H 3.346023 2.931695 4.533186 3.892839 2.897497 16 17 18 19 20 16 H 0.000000 17 H 2.592917 0.000000 18 H 2.489062 1.800440 0.000000 19 H 4.214583 2.261144 2.902520 0.000000 20 H 4.169712 2.902306 2.291942 1.800445 0.000000 21 H 4.882570 4.214693 4.169590 2.592825 2.489059 22 H 4.407106 5.078470 4.423907 4.438376 3.660459 23 H 2.503722 4.438174 3.659907 5.078248 4.423995 21 22 23 21 H 0.000000 22 H 2.504042 0.000000 23 H 4.407176 2.693963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306624 0.698717 -0.663366 2 6 0 2.306932 -0.698055 -0.663451 3 6 0 1.370886 -1.355399 0.134066 4 6 0 0.965845 -0.761203 1.438768 5 6 0 0.965729 0.760885 1.438980 6 6 0 1.370410 1.355550 0.134373 7 6 0 -0.292194 0.705117 -1.099830 8 6 0 -0.292055 -0.705013 -1.099895 9 6 0 -1.424990 -1.139883 -0.238459 10 8 0 -2.077213 -0.000149 0.274046 11 6 0 -1.425245 1.139746 -0.238427 12 8 0 -1.885773 -2.218899 0.097861 13 8 0 -1.886181 2.218655 0.098024 14 1 0 2.914958 1.255199 -1.390781 15 1 0 2.915594 -1.254190 -1.390852 16 1 0 1.212110 -2.441204 0.030315 17 1 0 1.692742 -1.130770 2.215486 18 1 0 -0.044932 -1.146267 1.744495 19 1 0 1.692763 1.130374 2.215610 20 1 0 -0.045040 1.145675 1.745067 21 1 0 1.211427 2.441366 0.031038 22 1 0 0.065889 1.347075 -1.908163 23 1 0 0.066169 -1.346888 -1.908219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200992 0.8808318 0.6753967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5584726972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000005 0.000154 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198355087E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005197 0.000010955 -0.000013999 2 6 0.000000364 0.000026669 0.000007636 3 6 0.000011921 -0.000002978 0.000001547 4 6 -0.000000761 -0.000005052 0.000006623 5 6 -0.000000967 -0.000000779 -0.000003835 6 6 0.000009002 -0.000005879 0.000007449 7 6 0.000007499 -0.000008558 -0.000023516 8 6 -0.000010988 -0.000000468 0.000027100 9 6 0.000012500 -0.000001309 -0.000006982 10 8 0.000001688 0.000005735 0.000002531 11 6 -0.000012299 -0.000014142 -0.000000555 12 8 -0.000003525 -0.000000445 -0.000002071 13 8 0.000003461 0.000001282 -0.000001740 14 1 -0.000003216 -0.000000220 -0.000000884 15 1 0.000001859 0.000001928 0.000001372 16 1 -0.000006804 -0.000004815 -0.000002126 17 1 0.000000843 -0.000000267 -0.000002612 18 1 -0.000002762 -0.000000969 0.000001836 19 1 -0.000002281 0.000001151 -0.000000526 20 1 0.000004525 0.000002833 0.000000456 21 1 0.000000171 0.000003815 0.000000821 22 1 -0.000005784 -0.000005210 -0.000001119 23 1 0.000000751 -0.000003277 0.000002595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027100 RMS 0.000007556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020586 RMS 0.000004094 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06368 0.00165 0.00423 0.00807 0.00922 Eigenvalues --- 0.01047 0.01357 0.01667 0.01866 0.02107 Eigenvalues --- 0.02255 0.02516 0.02920 0.03148 0.03499 Eigenvalues --- 0.03694 0.03974 0.04030 0.04118 0.04302 Eigenvalues --- 0.04351 0.04519 0.05158 0.05880 0.07536 Eigenvalues --- 0.08507 0.08727 0.08888 0.09233 0.09469 Eigenvalues --- 0.09692 0.10700 0.11470 0.12485 0.14126 Eigenvalues --- 0.15066 0.16127 0.17896 0.18212 0.24007 Eigenvalues --- 0.30520 0.33117 0.33168 0.35041 0.35580 Eigenvalues --- 0.35643 0.36616 0.37362 0.37575 0.37638 Eigenvalues --- 0.38227 0.39576 0.40330 0.42817 0.43476 Eigenvalues --- 0.44310 0.47376 0.52827 0.57127 0.69092 Eigenvalues --- 0.72597 1.18229 1.19018 Eigenvectors required to have negative eigenvalues: R7 R15 D14 D8 D11 1 0.54689 0.51287 0.17241 -0.15880 0.14532 D64 D17 D5 D44 D67 1 0.13881 -0.13766 -0.13317 0.13316 0.13258 RFO step: Lambda0=3.559961353D-11 Lambda=-2.48574854D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017878 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R2 2.63501 -0.00001 0.00000 -0.00001 -0.00001 2.63500 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 2.63501 -0.00002 0.00000 -0.00004 -0.00004 2.63497 R5 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R7 4.10163 -0.00001 0.00000 -0.00004 -0.00004 4.10159 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.87633 0.00000 0.00000 -0.00002 -0.00002 2.87631 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R11 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R12 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R14 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R15 4.10143 -0.00001 0.00000 -0.00008 -0.00008 4.10135 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.66476 -0.00002 0.00000 -0.00006 -0.00006 2.66470 R18 2.81228 0.00000 0.00000 0.00001 0.00001 2.81229 R19 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R20 2.81228 0.00000 0.00000 -0.00002 -0.00002 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06149 0.00000 0.00000 -0.00001 -0.00001 2.06148 A2 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A3 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10781 A4 2.06149 0.00000 0.00000 0.00004 0.00004 2.06153 A5 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A7 2.08908 0.00000 0.00000 0.00002 0.00002 2.08909 A8 1.61871 -0.00001 0.00000 -0.00014 -0.00014 1.61857 A9 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A10 1.74170 0.00001 0.00000 0.00009 0.00009 1.74179 A11 2.02214 0.00000 0.00000 -0.00004 -0.00004 2.02210 A12 1.70248 0.00000 0.00000 0.00013 0.00013 1.70261 A13 1.98122 0.00000 0.00000 0.00002 0.00002 1.98124 A14 1.87302 0.00000 0.00000 -0.00001 -0.00001 1.87302 A15 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A16 1.90511 0.00000 0.00000 0.00004 0.00004 1.90515 A17 1.92034 0.00000 0.00000 -0.00005 -0.00005 1.92030 A18 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A21 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A22 1.87295 0.00000 0.00000 0.00004 0.00004 1.87299 A23 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92415 A24 1.85503 0.00000 0.00000 0.00002 0.00002 1.85506 A25 2.08904 0.00000 0.00000 -0.00001 -0.00001 2.08903 A26 1.61865 -0.00001 0.00000 -0.00004 -0.00004 1.61861 A27 2.10278 0.00000 0.00000 0.00004 0.00004 2.10282 A28 1.74190 0.00001 0.00000 -0.00002 -0.00002 1.74188 A29 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A30 1.70259 0.00000 0.00000 0.00001 0.00001 1.70261 A31 1.87511 0.00001 0.00000 0.00012 0.00012 1.87523 A32 1.73813 0.00000 0.00000 -0.00003 -0.00003 1.73810 A33 1.56436 0.00000 0.00000 -0.00003 -0.00003 1.56433 A34 1.86727 0.00000 0.00000 -0.00002 -0.00002 1.86725 A35 2.19875 0.00000 0.00000 0.00002 0.00002 2.19877 A36 2.10153 0.00000 0.00000 -0.00002 -0.00002 2.10151 A37 1.87517 0.00000 0.00000 -0.00009 -0.00009 1.87509 A38 1.73819 0.00000 0.00000 0.00003 0.00003 1.73823 A39 1.56416 0.00000 0.00000 -0.00001 -0.00001 1.56415 A40 1.86723 0.00001 0.00000 0.00004 0.00004 1.86727 A41 2.19883 0.00000 0.00000 0.00002 0.00002 2.19885 A42 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A43 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A44 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A45 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A46 1.88351 -0.00001 0.00000 -0.00001 -0.00001 1.88350 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 D1 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D2 2.97324 0.00000 0.00000 -0.00008 -0.00008 2.97316 D3 -2.97296 0.00000 0.00000 -0.00011 -0.00011 -2.97307 D4 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D5 0.59972 0.00000 0.00000 0.00008 0.00008 0.59980 D6 -1.19652 0.00000 0.00000 0.00013 0.00013 -1.19639 D7 -2.94917 0.00000 0.00000 0.00013 0.00013 -2.94904 D8 -2.71101 0.00000 0.00000 0.00004 0.00004 -2.71097 D9 1.77594 0.00000 0.00000 0.00009 0.00009 1.77603 D10 0.02329 0.00000 0.00000 0.00009 0.00009 0.02338 D11 -0.59985 0.00000 0.00000 0.00017 0.00017 -0.59968 D12 1.19620 0.00001 0.00000 0.00019 0.00019 1.19639 D13 2.94875 0.00000 0.00000 0.00026 0.00026 2.94901 D14 2.71090 0.00000 0.00000 0.00010 0.00010 2.71100 D15 -1.77623 0.00000 0.00000 0.00012 0.00012 -1.77611 D16 -0.02368 0.00000 0.00000 0.00019 0.00019 -0.02349 D17 0.57383 0.00000 0.00000 -0.00011 -0.00011 0.57372 D18 -1.53272 0.00000 0.00000 -0.00017 -0.00017 -1.53289 D19 2.73731 0.00000 0.00000 -0.00016 -0.00016 2.73714 D20 -1.15196 0.00001 0.00000 0.00000 0.00000 -1.15196 D21 3.02467 0.00000 0.00000 -0.00006 -0.00006 3.02461 D22 1.01152 0.00000 0.00000 -0.00005 -0.00005 1.01146 D23 -2.95661 0.00000 0.00000 -0.00018 -0.00018 -2.95679 D24 1.22002 0.00000 0.00000 -0.00024 -0.00024 1.21978 D25 -0.79313 0.00000 0.00000 -0.00024 -0.00024 -0.79337 D26 -1.03600 0.00000 0.00000 -0.00020 -0.00020 -1.03619 D27 -2.97893 -0.00001 0.00000 -0.00023 -0.00023 -2.97916 D28 1.19566 0.00000 0.00000 -0.00020 -0.00020 1.19545 D29 1.07180 0.00000 0.00000 -0.00020 -0.00020 1.07161 D30 -0.87113 -0.00001 0.00000 -0.00023 -0.00023 -0.87136 D31 -2.97973 0.00000 0.00000 -0.00021 -0.00021 -2.97993 D32 3.13115 0.00000 0.00000 -0.00018 -0.00018 3.13097 D33 1.18822 0.00000 0.00000 -0.00022 -0.00022 1.18800 D34 -0.92038 0.00000 0.00000 -0.00019 -0.00019 -0.92057 D35 0.00020 0.00000 0.00000 0.00003 0.00003 0.00024 D36 -2.08811 0.00000 0.00000 -0.00002 -0.00002 -2.08813 D37 2.16580 0.00000 0.00000 -0.00005 -0.00005 2.16576 D38 2.08857 0.00000 0.00000 0.00006 0.00006 2.08864 D39 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D40 -2.02901 0.00000 0.00000 -0.00001 -0.00001 -2.02903 D41 -2.16535 0.00000 0.00000 0.00006 0.00006 -2.16529 D42 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 D43 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00023 D44 -0.57408 0.00000 0.00000 -0.00002 -0.00002 -0.57409 D45 1.15175 0.00000 0.00000 -0.00008 -0.00008 1.15167 D46 2.95662 0.00000 0.00000 -0.00008 -0.00008 2.95655 D47 1.53247 0.00000 0.00000 0.00002 0.00002 1.53249 D48 -3.02489 0.00000 0.00000 -0.00004 -0.00004 -3.02493 D49 -1.22001 0.00000 0.00000 -0.00004 -0.00004 -1.22005 D50 -2.73756 0.00001 0.00000 0.00004 0.00004 -2.73753 D51 -1.01174 0.00000 0.00000 -0.00002 -0.00002 -1.01176 D52 0.79314 0.00000 0.00000 -0.00002 -0.00002 0.79311 D53 1.03626 0.00000 0.00000 -0.00016 -0.00016 1.03609 D54 2.97920 0.00000 0.00000 -0.00017 -0.00017 2.97903 D55 -1.19538 0.00000 0.00000 -0.00020 -0.00020 -1.19558 D56 -1.07152 0.00000 0.00000 -0.00014 -0.00014 -1.07166 D57 0.87142 0.00000 0.00000 -0.00014 -0.00014 0.87127 D58 2.98003 0.00000 0.00000 -0.00018 -0.00018 2.97985 D59 -3.13090 0.00000 0.00000 -0.00013 -0.00013 -3.13103 D60 -1.18796 0.00000 0.00000 -0.00013 -0.00013 -1.18809 D61 0.92065 0.00000 0.00000 -0.00016 -0.00016 0.92048 D62 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00006 D63 1.85296 0.00000 0.00000 0.00021 0.00021 1.85317 D64 -1.79224 0.00000 0.00000 0.00027 0.00027 -1.79196 D65 -1.85314 0.00000 0.00000 0.00019 0.00019 -1.85295 D66 -0.00005 0.00000 0.00000 0.00021 0.00021 0.00016 D67 2.63794 0.00000 0.00000 0.00027 0.00027 2.63821 D68 1.79215 0.00000 0.00000 0.00025 0.00025 1.79240 D69 -2.63795 0.00000 0.00000 0.00027 0.00027 -2.63767 D70 0.00005 0.00000 0.00000 0.00033 0.00033 0.00038 D71 -1.93908 -0.00001 0.00000 -0.00028 -0.00028 -1.93936 D72 1.20533 0.00000 0.00000 -0.00018 -0.00018 1.20515 D73 0.01002 0.00000 0.00000 -0.00017 -0.00017 0.00985 D74 -3.12876 0.00000 0.00000 -0.00007 -0.00007 -3.12883 D75 2.68161 0.00000 0.00000 -0.00021 -0.00021 2.68139 D76 -0.45717 0.00001 0.00000 -0.00011 -0.00011 -0.45728 D77 1.93925 0.00000 0.00000 -0.00025 -0.00025 1.93900 D78 -1.20535 0.00000 0.00000 -0.00025 -0.00025 -1.20560 D79 -0.00993 0.00000 0.00000 -0.00018 -0.00018 -0.01011 D80 3.12865 0.00000 0.00000 -0.00018 -0.00018 3.12847 D81 -2.68163 0.00000 0.00000 -0.00025 -0.00025 -2.68188 D82 0.45695 0.00000 0.00000 -0.00025 -0.00025 0.45670 D83 0.01620 0.00000 0.00000 0.00007 0.00007 0.01627 D84 -3.12302 0.00000 0.00000 0.00007 0.00007 -3.12294 D85 -0.01623 0.00000 0.00000 0.00006 0.00006 -0.01618 D86 3.12314 0.00000 0.00000 -0.00002 -0.00002 3.12312 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.241089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1705 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1262 -DE/DX = 0.0 ! ! R11 R(4,18) 1.124 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R13 R(5,19) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,20) 1.124 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1704 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4101 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1147 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3954 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.7689 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1147 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3962 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.7678 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6953 -DE/DX = 0.0 ! ! A8 A(2,3,8) 92.7453 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.481 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.7921 -DE/DX = 0.0 ! ! A11 A(4,3,16) 115.8601 -DE/DX = 0.0 ! ! A12 A(8,3,16) 97.5449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5155 -DE/DX = 0.0 ! ! A14 A(3,4,17) 107.3164 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.2467 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.1545 -DE/DX = 0.0 ! ! A17 A(5,4,18) 110.0275 -DE/DX = 0.0 ! ! A18 A(17,4,18) 106.2851 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5172 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.156 -DE/DX = 0.0 ! ! A21 A(4,5,20) 110.0258 -DE/DX = 0.0 ! ! A22 A(6,5,19) 107.3123 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.2486 -DE/DX = 0.0 ! ! A24 A(19,5,20) 106.2857 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6933 -DE/DX = 0.0 ! ! A26 A(1,6,7) 92.7416 -DE/DX = 0.0 ! ! A27 A(1,6,21) 120.4801 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.8034 -DE/DX = 0.0 ! ! A29 A(5,6,21) 115.8575 -DE/DX = 0.0 ! ! A30 A(7,6,21) 97.5514 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.4357 -DE/DX = 0.0 ! ! A32 A(6,7,11) 99.5877 -DE/DX = 0.0 ! ! A33 A(6,7,22) 89.6315 -DE/DX = 0.0 ! ! A34 A(8,7,11) 106.9869 -DE/DX = 0.0 ! ! A35 A(8,7,22) 125.9794 -DE/DX = 0.0 ! ! A36 A(11,7,22) 120.4088 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.4395 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.5912 -DE/DX = 0.0 ! ! A39 A(3,8,23) 89.6199 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9844 -DE/DX = 0.0 ! ! A41 A(7,8,23) 125.9837 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.4098 -DE/DX = 0.0 ! ! A43 A(8,9,10) 109.0521 -DE/DX = 0.0 ! ! A44 A(8,9,12) 134.8486 -DE/DX = 0.0 ! ! A45 A(10,9,12) 116.0991 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9173 -DE/DX = 0.0 ! ! A47 A(7,11,10) 109.0506 -DE/DX = 0.0 ! ! A48 A(7,11,13) 134.8497 -DE/DX = 0.0 ! ! A49 A(10,11,13) 116.0996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0087 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 170.3539 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -170.3382 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3613 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -68.5555 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -168.9748 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -155.3294 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 101.7537 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) 1.3345 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3691 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 68.5372 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 168.9511 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 155.3231 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -101.7706 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) -1.3567 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.878 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -87.8183 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 156.8362 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -66.0026 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 173.3011 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 57.9556 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -169.4014 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 69.9023 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -45.4432 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -59.3582 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -170.6803 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 68.5061 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 61.4099 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -49.9121 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -170.7257 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) 179.4019 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) 68.0799 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) -52.7337 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0117 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -119.6401 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 124.0913 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 119.6664 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) 0.0147 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.2539 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -124.0656 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.2827 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) 0.0141 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8923 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 65.9903 -DE/DX = 0.0 ! ! D46 D(4,5,6,21) 169.4019 -DE/DX = 0.0 ! ! D47 D(19,5,6,1) 87.8042 -DE/DX = 0.0 ! ! D48 D(19,5,6,7) -173.3132 -DE/DX = 0.0 ! ! D49 D(19,5,6,21) -69.9016 -DE/DX = 0.0 ! ! D50 D(20,5,6,1) -156.8509 -DE/DX = 0.0 ! ! D51 D(20,5,6,7) -57.9683 -DE/DX = 0.0 ! ! D52 D(20,5,6,21) 45.4433 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) 59.3733 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 170.6955 -DE/DX = 0.0 ! ! D55 D(1,6,7,22) -68.49 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -61.3938 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 49.9284 -DE/DX = 0.0 ! ! D58 D(5,6,7,22) 170.7429 -DE/DX = 0.0 ! ! D59 D(21,6,7,8) -179.3876 -DE/DX = 0.0 ! ! D60 D(21,6,7,11) -68.0654 -DE/DX = 0.0 ! ! D61 D(21,6,7,22) 52.7492 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0075 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 106.1667 -DE/DX = 0.0 ! ! D64 D(6,7,8,23) -102.6875 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -106.1772 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) -0.0031 -DE/DX = 0.0 ! ! D67 D(11,7,8,23) 151.1427 -DE/DX = 0.0 ! ! D68 D(22,7,8,3) 102.6826 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) -151.1432 -DE/DX = 0.0 ! ! D70 D(22,7,8,23) 0.0026 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -111.101 -DE/DX = 0.0 ! ! D72 D(6,7,11,13) 69.0601 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 0.5742 -DE/DX = 0.0 ! ! D74 D(8,7,11,13) -179.2647 -DE/DX = 0.0 ! ! D75 D(22,7,11,10) 153.6449 -DE/DX = 0.0 ! ! D76 D(22,7,11,13) -26.194 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 111.1109 -DE/DX = 0.0 ! ! D78 D(3,8,9,12) -69.0615 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -0.569 -DE/DX = 0.0 ! ! D80 D(7,8,9,12) 179.2586 -DE/DX = 0.0 ! ! D81 D(23,8,9,10) -153.6462 -DE/DX = 0.0 ! ! D82 D(23,8,9,12) 26.1814 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 0.9282 -DE/DX = 0.0 ! ! D84 D(12,9,10,11) -178.9357 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -0.9301 -DE/DX = 0.0 ! ! D86 D(9,10,11,13) 178.9427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586622 -2.415638 0.697374 2 6 0 0.586670 -2.414929 -0.699398 3 6 0 -0.223171 -1.489028 -1.356044 4 6 0 -1.533094 -1.101700 -0.761526 5 6 0 -1.533262 -1.102694 0.760561 6 6 0 -0.223402 -1.490528 1.354904 7 6 0 0.988698 0.188717 0.705657 8 6 0 0.988722 0.189604 -0.704473 9 6 0 0.112373 1.311370 -1.138501 10 8 0 -0.408674 1.955933 0.001718 11 6 0 0.112407 1.309966 1.141129 12 8 0 -0.230041 1.768453 -2.217174 13 8 0 -0.230075 1.765630 2.220380 14 1 0 1.322031 -3.014709 1.253397 15 1 0 1.322035 -3.013518 -1.255991 16 1 0 -0.121560 -1.328104 -2.441735 17 1 0 -2.300148 -1.838531 -1.131606 18 1 0 -1.852167 -0.094773 -1.145848 19 1 0 -2.300202 -1.840199 1.129537 20 1 0 -1.852670 -0.096340 1.146094 21 1 0 -0.122144 -1.330983 2.440834 22 1 0 1.801713 -0.159118 1.347337 23 1 0 1.801691 -0.157436 -1.346625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.393929 1.394388 0.000000 4 C 2.889294 2.494359 1.489756 0.000000 5 C 2.494338 2.889213 2.519050 1.522088 0.000000 6 C 1.394386 2.393927 2.710949 2.519079 1.489763 7 C 2.635222 2.985762 2.921312 3.190178 2.833908 8 C 2.985657 2.635387 2.170492 2.833774 3.190104 9 C 4.181620 3.781941 2.828807 2.944925 3.484574 10 O 4.537090 4.537258 3.707518 3.346040 3.346004 11 C 3.781789 4.181782 3.766013 3.484810 2.945163 12 O 5.164121 4.524526 3.369387 3.471978 4.336908 13 O 4.524328 5.164227 4.835664 4.337188 3.472268 14 H 1.099488 2.171152 3.394781 3.983876 3.471511 15 H 2.171159 1.099486 2.172957 3.471500 3.983774 16 H 3.396802 2.172215 1.102246 2.206080 3.506910 17 H 3.465784 2.975358 2.118103 1.126166 2.170223 18 H 3.838174 3.395639 2.154474 1.124016 2.179909 19 H 2.975173 3.465451 3.258143 2.170244 1.126168 20 H 3.395679 3.838238 3.294775 2.179883 1.124013 21 H 2.172206 3.396823 3.801508 3.506916 2.206057 22 H 2.644009 3.279350 3.630026 4.056687 3.515210 23 H 3.279299 2.644135 2.423487 3.514935 4.056557 6 7 8 9 10 6 C 0.000000 7 C 2.170385 0.000000 8 C 2.921151 1.410130 0.000000 9 C 3.765694 2.330067 1.488196 0.000000 10 O 3.707228 2.360346 2.360368 1.409628 0.000000 11 C 2.828646 1.488194 2.330104 2.279630 1.409629 12 O 4.835364 3.538902 2.503279 1.220535 2.233952 13 O 3.369222 2.503287 3.538938 3.406714 2.233959 14 H 2.172969 3.266966 3.769877 5.089147 5.410113 15 H 3.394798 3.770077 3.267302 4.492410 5.410419 16 H 3.801477 3.665991 2.560126 2.952960 4.103389 17 H 3.258330 4.278057 3.887472 3.967642 4.388628 18 H 3.294658 3.402785 2.889002 2.415929 2.757893 19 H 2.118056 3.887549 4.277933 4.571313 4.388676 20 H 2.154502 2.889397 3.402920 3.326021 2.757997 21 H 1.102248 2.560136 3.665946 4.455184 4.103072 22 H 2.423593 1.092583 2.234387 3.345982 3.342146 23 H 3.629931 2.234422 1.092573 2.248223 3.342166 11 12 13 14 15 11 C 0.000000 12 O 3.406710 0.000000 13 O 1.220535 4.437554 0.000000 14 H 4.492061 6.110027 5.118176 0.000000 15 H 5.089391 5.118599 6.110193 2.509389 0.000000 16 H 4.455454 3.106583 5.596274 4.310754 2.516064 17 H 4.571518 4.298154 5.339568 4.493531 3.810023 18 H 3.326125 2.692702 4.174179 4.935377 4.313556 19 H 3.967916 5.339326 4.298530 3.809907 4.493110 20 H 2.416454 4.173960 2.693295 4.313597 4.935453 21 H 2.952772 5.595996 3.106326 2.516064 4.310811 22 H 2.248218 4.533133 2.931726 2.897123 3.892944 23 H 3.346023 2.931695 4.533186 3.892839 2.897497 16 17 18 19 20 16 H 0.000000 17 H 2.592917 0.000000 18 H 2.489062 1.800440 0.000000 19 H 4.214583 2.261144 2.902520 0.000000 20 H 4.169712 2.902306 2.291942 1.800445 0.000000 21 H 4.882570 4.214693 4.169590 2.592825 2.489059 22 H 4.407106 5.078470 4.423907 4.438376 3.660459 23 H 2.503722 4.438174 3.659907 5.078248 4.423995 21 22 23 21 H 0.000000 22 H 2.504042 0.000000 23 H 4.407176 2.693963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306624 0.698717 -0.663366 2 6 0 2.306932 -0.698055 -0.663451 3 6 0 1.370886 -1.355399 0.134066 4 6 0 0.965845 -0.761203 1.438768 5 6 0 0.965729 0.760885 1.438980 6 6 0 1.370410 1.355550 0.134373 7 6 0 -0.292194 0.705117 -1.099830 8 6 0 -0.292055 -0.705013 -1.099895 9 6 0 -1.424990 -1.139883 -0.238459 10 8 0 -2.077213 -0.000149 0.274046 11 6 0 -1.425245 1.139746 -0.238427 12 8 0 -1.885773 -2.218899 0.097861 13 8 0 -1.886181 2.218655 0.098024 14 1 0 2.914958 1.255199 -1.390781 15 1 0 2.915594 -1.254190 -1.390852 16 1 0 1.212110 -2.441204 0.030315 17 1 0 1.692742 -1.130770 2.215486 18 1 0 -0.044932 -1.146267 1.744495 19 1 0 1.692763 1.130374 2.215610 20 1 0 -0.045040 1.145675 1.745067 21 1 0 1.211427 2.441366 0.031038 22 1 0 0.065889 1.347075 -1.908163 23 1 0 0.066169 -1.346888 -1.908219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200992 0.8808318 0.6753967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67967 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148976 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205143 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205215 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677303 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264532 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677300 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263262 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263253 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859920 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859922 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897105 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892501 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861891 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829370 Mulliken charges: 1 1 C -0.148942 2 C -0.148976 3 C -0.080721 4 C -0.151508 5 C -0.151511 6 C -0.080746 7 C -0.205143 8 C -0.205215 9 C 0.322697 10 O -0.264532 11 C 0.322700 12 O -0.263262 13 O -0.263253 14 H 0.140080 15 H 0.140078 16 H 0.138108 17 H 0.102899 18 H 0.107496 19 H 0.102895 20 H 0.107499 21 H 0.138109 22 H 0.170618 23 H 0.170630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008862 2 C -0.008898 3 C 0.057386 4 C 0.058887 5 C 0.058883 6 C 0.057364 7 C -0.034526 8 C -0.034585 9 C 0.322697 10 O -0.264532 11 C 0.322700 12 O -0.263262 13 O -0.263253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= 0.0006 Z= -1.7790 Tot= 5.5639 N-N= 4.705584726972D+02 E-N=-8.432685815924D+02 KE=-4.715041222661D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RAM1|ZDO|C10H10O3|SB4510|04-Dec-2 013|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Exo TS op timization and freq. calculation (AM1)||0,1|C,0.586622111,-2.415638288 7,0.6973740224|C,0.5866695596,-2.4149288756,-0.6993977433|C,-0.2231706 339,-1.4890280494,-1.3560438973|C,-1.5330941876,-1.1017000268,-0.76152 64582|C,-1.5332619712,-1.1026940635,0.7605613006|C,-0.2234018842,-1.49 05284839,1.3549042783|C,0.9886977357,0.1887165176,0.7056566546|C,0.988 7216541,0.1896041888,-0.7044728501|C,0.1123729129,1.3113704906,-1.1385 007119|O,-0.4086737847,1.9559330998,0.001718165|C,0.1124070122,1.30996 61458,1.1411285116|O,-0.2300407814,1.7684525344,-2.2171737023|O,-0.230 0746403,1.7656295253,2.2203797127|H,1.3220312904,-3.0147092723,1.25339 74059|H,1.3220354535,-3.0135181016,-1.2559914467|H,-0.1215600308,-1.32 81039663,-2.4417353892|H,-2.3001477068,-1.8385312806,-1.1316063229|H,- 1.8521670276,-0.0947729579,-1.1458480379|H,-2.3002024901,-1.8401986436 ,1.129537212|H,-1.8526699744,-0.0963401365,1.1460935419|H,-0.122143654 2,-1.3309831048,2.4408337295|H,1.801713314,-0.1591178981,1.3473372519| H,1.8016908836,-0.1574364426,-1.3466252266||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0504198|RMSD=7.717e-009|RMSF=7.556e-006|Dipole=0.727268 3,-2.0646644,-0.0012906|PG=C01 [X(C10H10O3)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 8 minutes 25.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 18:20:03 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" ----------------------------------------------- Exo TS optimization and freq. calculation (AM1) ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.586622111,-2.4156382887,0.6973740224 C,0,0.5866695596,-2.4149288756,-0.6993977433 C,0,-0.2231706339,-1.4890280494,-1.3560438973 C,0,-1.5330941876,-1.1017000268,-0.7615264582 C,0,-1.5332619712,-1.1026940635,0.7605613006 C,0,-0.2234018842,-1.4905284839,1.3549042783 C,0,0.9886977357,0.1887165176,0.7056566546 C,0,0.9887216541,0.1896041888,-0.7044728501 C,0,0.1123729129,1.3113704906,-1.1385007119 O,0,-0.4086737847,1.9559330998,0.001718165 C,0,0.1124070122,1.3099661458,1.1411285116 O,0,-0.2300407814,1.7684525344,-2.2171737023 O,0,-0.2300746403,1.7656295253,2.2203797127 H,0,1.3220312904,-3.0147092723,1.2533974059 H,0,1.3220354535,-3.0135181016,-1.2559914467 H,0,-0.1215600308,-1.3281039663,-2.4417353892 H,0,-2.3001477068,-1.8385312806,-1.1316063229 H,0,-1.8521670276,-0.0947729579,-1.1458480379 H,0,-2.3002024901,-1.8401986436,1.129537212 H,0,-1.8526699744,-0.0963401365,1.1460935419 H,0,-0.1221436542,-1.3309831048,2.4408337295 H,0,1.801713314,-0.1591178981,1.3473372519 H,0,1.8016908836,-0.1574364426,-1.3466252266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.1705 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1262 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.124 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.124 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1704 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1147 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3954 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.7689 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1147 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3962 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.7678 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6953 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 92.7453 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.481 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 99.7921 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 115.8601 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 97.5449 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5155 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 107.3164 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.2467 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.1545 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 110.0275 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.2851 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5172 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.156 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 110.0258 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 107.3123 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.2486 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.2857 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6933 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 92.7416 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 120.4801 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 99.8034 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 115.8575 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 97.5514 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.4357 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 99.5877 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 89.6315 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 106.9869 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 125.9794 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 120.4088 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.4395 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 99.5912 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 89.6199 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.9844 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 125.9837 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.4098 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 109.0521 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 134.8486 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 116.0991 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9173 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 109.0506 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 134.8497 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 116.0996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 170.3539 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -170.3382 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -68.5555 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -168.9748 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -155.3294 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 101.7537 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 1.3345 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.3691 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 68.5372 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 168.9511 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 155.3231 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -101.7706 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -1.3567 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.878 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -87.8183 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 156.8362 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -66.0026 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 173.3011 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 57.9556 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -169.4014 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 69.9023 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -45.4432 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -59.3582 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -170.6803 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 68.5061 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 61.4099 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -49.9121 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -170.7257 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) 179.4019 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) 68.0799 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) -52.7337 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0117 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -119.6401 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 124.0913 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 119.6664 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0147 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2539 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -124.0656 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.2827 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0141 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.8923 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 65.9903 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) 169.4019 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 87.8042 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) -173.3132 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -69.9016 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -156.8509 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -57.9683 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 45.4433 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 59.3733 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) 170.6955 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -68.49 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -61.3938 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) 49.9284 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 170.7429 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) -179.3876 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) -68.0654 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) 52.7492 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) -0.0075 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 106.1667 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) -102.6875 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) -106.1772 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) -0.0031 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) 151.1427 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) 102.6826 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) -151.1432 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0026 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) -111.101 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) 69.0601 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) 0.5742 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) -179.2647 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) 153.6449 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) -26.194 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) 111.1109 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) -69.0615 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) -0.569 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) 179.2586 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) -153.6462 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) 26.1814 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) 0.9282 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) -178.9357 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) -0.9301 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) 178.9427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586622 -2.415638 0.697374 2 6 0 0.586670 -2.414929 -0.699398 3 6 0 -0.223171 -1.489028 -1.356044 4 6 0 -1.533094 -1.101700 -0.761526 5 6 0 -1.533262 -1.102694 0.760561 6 6 0 -0.223402 -1.490528 1.354904 7 6 0 0.988698 0.188717 0.705657 8 6 0 0.988722 0.189604 -0.704473 9 6 0 0.112373 1.311370 -1.138501 10 8 0 -0.408674 1.955933 0.001718 11 6 0 0.112407 1.309966 1.141129 12 8 0 -0.230041 1.768453 -2.217174 13 8 0 -0.230075 1.765630 2.220380 14 1 0 1.322031 -3.014709 1.253397 15 1 0 1.322035 -3.013518 -1.255991 16 1 0 -0.121560 -1.328104 -2.441735 17 1 0 -2.300148 -1.838531 -1.131606 18 1 0 -1.852167 -0.094773 -1.145848 19 1 0 -2.300202 -1.840199 1.129537 20 1 0 -1.852670 -0.096340 1.146094 21 1 0 -0.122144 -1.330983 2.440834 22 1 0 1.801713 -0.159118 1.347337 23 1 0 1.801691 -0.157436 -1.346625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.393929 1.394388 0.000000 4 C 2.889294 2.494359 1.489756 0.000000 5 C 2.494338 2.889213 2.519050 1.522088 0.000000 6 C 1.394386 2.393927 2.710949 2.519079 1.489763 7 C 2.635222 2.985762 2.921312 3.190178 2.833908 8 C 2.985657 2.635387 2.170492 2.833774 3.190104 9 C 4.181620 3.781941 2.828807 2.944925 3.484574 10 O 4.537090 4.537258 3.707518 3.346040 3.346004 11 C 3.781789 4.181782 3.766013 3.484810 2.945163 12 O 5.164121 4.524526 3.369387 3.471978 4.336908 13 O 4.524328 5.164227 4.835664 4.337188 3.472268 14 H 1.099488 2.171152 3.394781 3.983876 3.471511 15 H 2.171159 1.099486 2.172957 3.471500 3.983774 16 H 3.396802 2.172215 1.102246 2.206080 3.506910 17 H 3.465784 2.975358 2.118103 1.126166 2.170223 18 H 3.838174 3.395639 2.154474 1.124016 2.179909 19 H 2.975173 3.465451 3.258143 2.170244 1.126168 20 H 3.395679 3.838238 3.294775 2.179883 1.124013 21 H 2.172206 3.396823 3.801508 3.506916 2.206057 22 H 2.644009 3.279350 3.630026 4.056687 3.515210 23 H 3.279299 2.644135 2.423487 3.514935 4.056557 6 7 8 9 10 6 C 0.000000 7 C 2.170385 0.000000 8 C 2.921151 1.410130 0.000000 9 C 3.765694 2.330067 1.488196 0.000000 10 O 3.707228 2.360346 2.360368 1.409628 0.000000 11 C 2.828646 1.488194 2.330104 2.279630 1.409629 12 O 4.835364 3.538902 2.503279 1.220535 2.233952 13 O 3.369222 2.503287 3.538938 3.406714 2.233959 14 H 2.172969 3.266966 3.769877 5.089147 5.410113 15 H 3.394798 3.770077 3.267302 4.492410 5.410419 16 H 3.801477 3.665991 2.560126 2.952960 4.103389 17 H 3.258330 4.278057 3.887472 3.967642 4.388628 18 H 3.294658 3.402785 2.889002 2.415929 2.757893 19 H 2.118056 3.887549 4.277933 4.571313 4.388676 20 H 2.154502 2.889397 3.402920 3.326021 2.757997 21 H 1.102248 2.560136 3.665946 4.455184 4.103072 22 H 2.423593 1.092583 2.234387 3.345982 3.342146 23 H 3.629931 2.234422 1.092573 2.248223 3.342166 11 12 13 14 15 11 C 0.000000 12 O 3.406710 0.000000 13 O 1.220535 4.437554 0.000000 14 H 4.492061 6.110027 5.118176 0.000000 15 H 5.089391 5.118599 6.110193 2.509389 0.000000 16 H 4.455454 3.106583 5.596274 4.310754 2.516064 17 H 4.571518 4.298154 5.339568 4.493531 3.810023 18 H 3.326125 2.692702 4.174179 4.935377 4.313556 19 H 3.967916 5.339326 4.298530 3.809907 4.493110 20 H 2.416454 4.173960 2.693295 4.313597 4.935453 21 H 2.952772 5.595996 3.106326 2.516064 4.310811 22 H 2.248218 4.533133 2.931726 2.897123 3.892944 23 H 3.346023 2.931695 4.533186 3.892839 2.897497 16 17 18 19 20 16 H 0.000000 17 H 2.592917 0.000000 18 H 2.489062 1.800440 0.000000 19 H 4.214583 2.261144 2.902520 0.000000 20 H 4.169712 2.902306 2.291942 1.800445 0.000000 21 H 4.882570 4.214693 4.169590 2.592825 2.489059 22 H 4.407106 5.078470 4.423907 4.438376 3.660459 23 H 2.503722 4.438174 3.659907 5.078248 4.423995 21 22 23 21 H 0.000000 22 H 2.504042 0.000000 23 H 4.407176 2.693963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306624 0.698717 -0.663366 2 6 0 2.306932 -0.698055 -0.663451 3 6 0 1.370886 -1.355399 0.134066 4 6 0 0.965845 -0.761203 1.438768 5 6 0 0.965729 0.760885 1.438980 6 6 0 1.370410 1.355550 0.134373 7 6 0 -0.292194 0.705117 -1.099830 8 6 0 -0.292055 -0.705013 -1.099895 9 6 0 -1.424990 -1.139883 -0.238459 10 8 0 -2.077213 -0.000149 0.274046 11 6 0 -1.425245 1.139746 -0.238427 12 8 0 -1.885773 -2.218899 0.097861 13 8 0 -1.886181 2.218655 0.098024 14 1 0 2.914958 1.255199 -1.390781 15 1 0 2.915594 -1.254190 -1.390852 16 1 0 1.212110 -2.441204 0.030315 17 1 0 1.692742 -1.130770 2.215486 18 1 0 -0.044932 -1.146267 1.744495 19 1 0 1.692763 1.130374 2.215610 20 1 0 -0.045040 1.145675 1.745067 21 1 0 1.211427 2.441366 0.031038 22 1 0 0.065889 1.347075 -1.908163 23 1 0 0.066169 -1.346888 -1.908219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200992 0.8808318 0.6753967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5584726972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_exo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198355095E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.73D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67967 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148976 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205143 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205215 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677303 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264532 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677300 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263262 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263253 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859920 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859922 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897105 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892501 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861891 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829370 Mulliken charges: 1 1 C -0.148942 2 C -0.148976 3 C -0.080721 4 C -0.151508 5 C -0.151511 6 C -0.080746 7 C -0.205143 8 C -0.205215 9 C 0.322697 10 O -0.264532 11 C 0.322700 12 O -0.263262 13 O -0.263253 14 H 0.140080 15 H 0.140078 16 H 0.138108 17 H 0.102899 18 H 0.107496 19 H 0.102895 20 H 0.107499 21 H 0.138109 22 H 0.170618 23 H 0.170630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008862 2 C -0.008898 3 C 0.057386 4 C 0.058887 5 C 0.058883 6 C 0.057364 7 C -0.034526 8 C -0.034585 9 C 0.322697 10 O -0.264532 11 C 0.322700 12 O -0.263262 13 O -0.263253 APT charges: 1 1 C -0.156981 2 C -0.157095 3 C -0.119465 4 C -0.063161 5 C -0.063160 6 C -0.119603 7 C -0.135927 8 C -0.136119 9 C 1.155001 10 O -0.819602 11 C 1.154967 12 O -0.718160 13 O -0.718149 14 H 0.140661 15 H 0.140665 16 H 0.098348 17 H 0.058142 18 H 0.057112 19 H 0.058131 20 H 0.057115 21 H 0.098368 22 H 0.094438 23 H 0.094455 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016320 2 C -0.016430 3 C -0.021117 4 C 0.052093 5 C 0.052085 6 C -0.021235 7 C -0.041489 8 C -0.041664 9 C 1.155001 10 O -0.819602 11 C 1.154967 12 O -0.718160 13 O -0.718149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= 0.0006 Z= -1.7790 Tot= 5.5639 N-N= 4.705584726972D+02 E-N=-8.432685815677D+02 KE=-4.715041222732D+01 Exact polarizability: 112.817 -0.001 122.737 -7.068 0.001 70.263 Approx polarizability: 87.620 -0.002 117.867 -8.106 0.002 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1913 -0.8576 -0.4879 -0.0047 0.7509 1.6265 Low frequencies --- 2.6392 60.8742 123.8698 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3363777 16.5267275 8.9836114 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1913 60.8742 123.8698 Red. masses -- 7.0431 4.4896 7.1640 Frc consts -- 2.7373 0.0098 0.0648 IR Inten -- 96.9745 0.5530 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 -0.04 0.10 0.07 0.08 -0.15 0.02 2 6 -0.05 -0.09 0.05 0.04 0.10 -0.07 -0.08 -0.15 -0.02 3 6 0.32 -0.07 0.16 0.09 -0.04 -0.12 -0.15 -0.06 -0.03 4 6 0.00 0.00 0.00 0.10 -0.18 -0.05 -0.04 -0.04 0.00 5 6 0.00 0.00 0.00 -0.10 -0.18 0.05 0.05 -0.04 0.00 6 6 0.32 0.07 0.16 -0.09 -0.04 0.12 0.15 -0.06 0.03 7 6 -0.25 -0.13 -0.23 0.01 -0.03 -0.03 -0.01 0.18 0.06 8 6 -0.25 0.12 -0.23 -0.01 -0.03 0.03 0.01 0.18 -0.06 9 6 -0.02 0.00 0.01 0.00 0.04 0.09 0.11 0.07 0.00 10 8 -0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 0.01 0.00 0.04 -0.09 -0.11 0.07 0.00 12 8 0.01 0.00 0.00 0.01 0.07 0.19 0.33 0.01 0.11 13 8 0.01 0.00 0.00 -0.01 0.07 -0.19 -0.33 0.01 -0.11 14 1 -0.18 -0.05 -0.18 -0.07 0.20 0.13 0.15 -0.21 0.04 15 1 -0.18 0.05 -0.18 0.07 0.20 -0.13 -0.15 -0.21 -0.04 16 1 0.04 -0.02 0.05 0.16 -0.04 -0.22 -0.30 -0.04 -0.05 17 1 -0.07 0.03 0.08 0.19 -0.15 -0.12 -0.02 -0.09 -0.05 18 1 -0.02 -0.01 -0.08 0.16 -0.33 -0.02 -0.05 0.02 0.06 19 1 -0.07 -0.03 0.08 -0.19 -0.15 0.12 0.02 -0.09 0.05 20 1 -0.02 0.01 -0.08 -0.16 -0.33 0.02 0.05 0.02 -0.06 21 1 0.04 0.02 0.05 -0.16 -0.04 0.22 0.30 -0.04 0.05 22 1 0.28 0.12 0.21 0.07 -0.07 -0.04 0.00 0.26 0.13 23 1 0.28 -0.12 0.21 -0.07 -0.07 0.04 0.00 0.26 -0.13 4 5 6 A A A Frequencies -- 139.2200 167.4989 218.9438 Red. masses -- 8.3679 14.3962 4.4347 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1511 0.3657 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 8 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 9 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 10 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 11 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 12 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 13 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 14 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 15 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 16 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 17 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 18 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 19 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 20 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 21 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 22 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 23 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 7 8 9 A A A Frequencies -- 234.7262 257.8592 359.4405 Red. masses -- 3.8326 1.9109 3.0028 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3474 0.1317 2.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 9 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.05 10 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 11 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 12 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 13 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 14 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 15 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 16 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 17 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 18 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 19 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 20 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 21 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 22 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 23 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6231 446.6036 500.8337 Red. masses -- 11.0372 7.0448 2.1239 Frc consts -- 0.9923 0.8279 0.3139 IR Inten -- 19.5863 0.0295 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 3 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 5 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 6 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 7 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 9 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 10 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 11 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 12 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 14 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 15 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 16 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 17 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 18 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 19 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 20 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 21 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 22 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 23 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9134 581.9296 601.5185 Red. masses -- 6.2302 5.5739 5.5630 Frc consts -- 1.1303 1.1121 1.1859 IR Inten -- 17.4556 0.4699 1.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 -0.05 0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 -0.01 0.00 0.03 -0.10 0.07 0.12 0.03 0.31 0.04 4 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 0.01 0.00 -0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 6 -0.19 0.14 0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 8 6 0.19 0.14 -0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 9 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 10 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 11 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 12 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 13 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 14 1 0.15 0.00 0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 15 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 16 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 17 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 18 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 19 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 20 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 21 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 22 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 23 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2343 698.0957 734.5300 Red. masses -- 6.7821 12.1762 6.0640 Frc consts -- 1.8165 3.4962 1.9276 IR Inten -- 9.2636 0.8744 4.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 4 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 5 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 7 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 8 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 9 6 0.27 0.03 0.32 -0.05 0.39 -0.04 0.09 -0.06 0.30 10 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 11 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 12 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 13 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 14 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 15 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 16 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 17 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 18 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 20 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 21 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 22 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 23 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 19 20 21 A A A Frequencies -- 771.5452 802.3442 819.7690 Red. masses -- 5.8254 1.1456 1.2139 Frc consts -- 2.0431 0.4345 0.4806 IR Inten -- 7.5760 72.0914 0.3704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 8 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 9 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 12 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 15 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 16 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 17 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 18 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 19 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 20 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 21 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 22 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 23 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.5768 891.8926 971.0623 Red. masses -- 1.5091 1.1532 1.4843 Frc consts -- 0.6848 0.5405 0.8246 IR Inten -- 1.2845 13.6493 1.0146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 8 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 9 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 12 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 15 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 16 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 17 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 18 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 19 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 20 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 21 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 22 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 23 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 25 26 27 A A A Frequencies -- 976.7392 984.8366 996.8570 Red. masses -- 1.3221 1.4606 2.0550 Frc consts -- 0.7432 0.8347 1.2032 IR Inten -- 0.0536 2.7351 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 3 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 7 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 9 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 12 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.20 0.00 0.14 0.41 0.04 0.39 0.02 -0.11 0.11 15 1 0.20 0.00 0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 16 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 17 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 18 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 19 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 20 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 21 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 22 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 23 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1361 1063.8533 1068.9941 Red. masses -- 1.6385 2.0732 2.1179 Frc consts -- 1.0829 1.3825 1.4259 IR Inten -- 0.0554 1.9150 19.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 9 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 10 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 11 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 12 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 13 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 14 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 15 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 16 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 17 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 18 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 19 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 20 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 21 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 22 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 23 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9723 1099.5766 1101.8409 Red. masses -- 1.1735 5.1371 1.6995 Frc consts -- 0.8305 3.6595 1.2156 IR Inten -- 3.2096 2.8626 9.3830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 8 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 9 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 10 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 11 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 12 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 13 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 14 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 15 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 16 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 17 1 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 18 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 19 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 20 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 21 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 22 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 23 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6075 1167.4909 1182.3510 Red. masses -- 1.1603 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2289 0.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 5 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 6 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 15 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 16 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 17 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 18 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 19 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 20 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 21 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 22 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 23 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7035 1203.0835 1208.2784 Red. masses -- 1.4751 1.5014 2.0319 Frc consts -- 1.2488 1.2804 1.7478 IR Inten -- 91.6807 0.8590 163.0754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 7 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 9 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 10 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 11 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 12 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 15 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 16 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 17 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 18 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 19 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 20 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 21 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 22 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 23 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7456 1303.9889 1335.8845 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2058 0.0549 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 14 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 15 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 16 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 17 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 18 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 19 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 20 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 21 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 22 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 23 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5502 1401.5492 1409.4032 Red. masses -- 8.1496 1.1166 3.5030 Frc consts -- 9.2978 1.2924 4.0998 IR Inten -- 220.4351 5.3857 1.5285 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 15 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 16 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 17 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 18 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 19 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.18 20 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 21 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 22 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 23 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.2060 1442.3983 1470.6723 Red. masses -- 1.1211 2.2877 6.0522 Frc consts -- 1.3229 2.8042 7.7125 IR Inten -- 3.2379 2.8752 95.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 2 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 3 6 0.00 -0.01 0.00 -0.02 0.07 0.08 -0.02 -0.06 0.18 4 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 5 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 0.00 0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 0.01 0.00 -0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 15 1 0.01 0.00 -0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 16 1 0.00 -0.01 0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 17 1 0.35 0.25 -0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 18 1 -0.23 0.24 -0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 19 1 0.35 -0.25 -0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 20 1 -0.23 -0.23 -0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 21 1 0.00 0.01 0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 22 1 0.02 -0.01 -0.01 0.02 0.00 0.01 0.37 0.07 -0.07 23 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1203 1665.6263 1691.7251 Red. masses -- 4.5785 9.5863 8.3908 Frc consts -- 6.4319 15.6695 14.1487 IR Inten -- 1.9088 14.3401 17.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 15 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 16 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 17 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 18 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 19 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 20 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 21 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 22 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 23 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6435 2176.0224 2980.7371 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9078 5.6898 IR Inten -- 632.3396 202.3396 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 8 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 9 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 12 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 13 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 18 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 20 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 21 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4109 3071.9541 3073.1905 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8521 IR Inten -- 17.0974 11.7107 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 0.02 0.02 -0.03 -0.01 -0.03 0.03 5 6 -0.06 0.00 -0.02 0.02 -0.02 -0.03 0.01 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.34 -0.19 0.39 0.30 -0.13 0.30 -0.30 0.14 -0.30 18 1 0.38 0.16 -0.14 -0.50 -0.18 0.14 0.49 0.17 -0.13 19 1 0.34 0.19 0.39 0.30 0.13 0.29 0.31 0.14 0.31 20 1 0.38 -0.16 -0.14 -0.50 0.18 0.13 -0.50 0.18 0.13 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2159 3166.3833 3186.6596 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6769 4.6774 32.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 15 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 16 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 0.69 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 22 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8588 3224.5018 3230.5969 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2485 46.3344 82.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 8 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.35 -0.45 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 22 1 -0.01 -0.02 0.02 -0.24 -0.42 0.52 0.23 0.41 -0.52 23 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 0.24 -0.42 -0.52 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.175742048.905542672.12013 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 -0.00001 Z 0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22010 0.88083 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.9 (Joules/Mol) 116.27746 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.22 200.31 240.99 315.01 (Kelvin) 337.72 371.00 517.15 562.02 642.56 720.59 798.40 837.27 865.45 970.07 1004.40 1056.82 1110.08 1154.39 1179.46 1262.64 1283.23 1397.14 1405.31 1416.96 1434.25 1523.86 1530.65 1538.04 1576.86 1582.04 1585.30 1669.85 1679.76 1701.14 1724.66 1730.97 1738.44 1788.03 1876.15 1922.04 2002.13 2016.51 2027.81 2036.16 2075.29 2115.97 2221.64 2396.46 2434.01 3019.48 3130.81 4288.61 4321.23 4419.85 4421.63 4554.03 4555.71 4584.89 4599.56 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165153D-68 -68.782114 -158.376671 Total V=0 0.281681D+17 16.449758 37.876967 Vib (Bot) 0.173590D-82 -82.760475 -190.563037 Vib (Bot) 1 0.339194D+01 0.530448 1.221401 Vib (Bot) 2 0.164828D+01 0.217030 0.499729 Vib (Bot) 3 0.146084D+01 0.164603 0.379013 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903844D+00 -0.043906 -0.101098 Vib (Bot) 6 0.837348D+00 -0.077094 -0.177515 Vib (Bot) 7 0.754038D+00 -0.122607 -0.282313 Vib (Bot) 8 0.510123D+00 -0.292325 -0.673103 Vib (Bot) 9 0.459397D+00 -0.337812 -0.777841 Vib (Bot) 10 0.385037D+00 -0.414497 -0.954415 Vib (Bot) 11 0.327916D+00 -0.484237 -1.114997 Vib (Bot) 12 0.281470D+00 -0.550568 -1.267729 Vib (Bot) 13 0.261350D+00 -0.582777 -1.341893 Vib (Bot) 14 0.247850D+00 -0.605811 -1.394931 Vib (V=0) 0.296072D+03 2.471397 5.690601 Vib (V=0) 1 0.392859D+01 0.594237 1.368281 Vib (V=0) 2 0.222244D+01 0.346831 0.798607 Vib (V=0) 3 0.204404D+01 0.310489 0.714928 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153293D+01 0.185521 0.427178 Vib (V=0) 6 0.147527D+01 0.168872 0.388841 Vib (V=0) 7 0.140475D+01 0.147599 0.339859 Vib (V=0) 8 0.121430D+01 0.084326 0.194168 Vib (V=0) 9 0.117900D+01 0.071515 0.164669 Vib (V=0) 10 0.113107D+01 0.053491 0.123167 Vib (V=0) 11 0.109794D+01 0.040578 0.093433 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101870D+07 6.008045 13.834035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005199 0.000010959 -0.000013995 2 6 0.000000363 0.000026669 0.000007633 3 6 0.000011921 -0.000002984 0.000001547 4 6 -0.000000760 -0.000005052 0.000006624 5 6 -0.000000967 -0.000000779 -0.000003835 6 6 0.000009002 -0.000005883 0.000007449 7 6 0.000007502 -0.000008556 -0.000023520 8 6 -0.000010989 -0.000000466 0.000027103 9 6 0.000012499 -0.000001313 -0.000006983 10 8 0.000001691 0.000005738 0.000002529 11 6 -0.000012300 -0.000014141 -0.000000554 12 8 -0.000003527 -0.000000442 -0.000002069 13 8 0.000003462 0.000001279 -0.000001739 14 1 -0.000003216 -0.000000220 -0.000000884 15 1 0.000001859 0.000001928 0.000001372 16 1 -0.000006804 -0.000004815 -0.000002126 17 1 0.000000843 -0.000000266 -0.000002613 18 1 -0.000002762 -0.000000968 0.000001836 19 1 -0.000002281 0.000001150 -0.000000527 20 1 0.000004525 0.000002832 0.000000456 21 1 0.000000171 0.000003815 0.000000820 22 1 -0.000005784 -0.000005211 -0.000001119 23 1 0.000000751 -0.000003277 0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027103 RMS 0.000007557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020588 RMS 0.000004094 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06271 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09239 0.11052 0.11084 0.11591 0.12009 Eigenvalues --- 0.13307 0.14381 0.16821 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38078 0.38879 0.39481 0.40225 Eigenvalues --- 0.40625 0.43481 0.50256 0.53252 0.60944 Eigenvalues --- 0.67503 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R15 R7 R17 D67 D69 1 0.56844 0.56830 -0.14907 0.13627 -0.13626 R2 R4 R1 D5 D11 1 -0.13099 -0.13098 0.12990 -0.11393 0.11392 Angle between quadratic step and forces= 64.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013424 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 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R2 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 -0.00002 0.00000 -0.00002 -0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R7 4.10163 -0.00001 0.00000 -0.00018 -0.00018 4.10145 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R11 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R12 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R15 4.10143 -0.00001 0.00000 0.00002 0.00002 4.10145 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.66476 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R18 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R19 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R20 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A2 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A4 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A5 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A8 1.61871 -0.00001 0.00000 -0.00019 -0.00019 1.61852 A9 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A10 1.74170 0.00001 0.00000 0.00014 0.00014 1.74184 A11 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A12 1.70248 0.00000 0.00000 0.00016 0.00016 1.70264 A13 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A14 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87300 A15 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A16 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A17 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A18 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A21 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A22 1.87295 0.00000 0.00000 0.00004 0.00004 1.87300 A23 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92416 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A26 1.61865 -0.00001 0.00000 -0.00012 -0.00012 1.61852 A27 2.10278 0.00000 0.00000 0.00004 0.00004 2.10281 A28 1.74190 0.00001 0.00000 -0.00006 -0.00006 1.74184 A29 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A30 1.70259 0.00000 0.00000 0.00004 0.00004 1.70263 A31 1.87511 0.00001 0.00000 0.00006 0.00006 1.87516 A32 1.73813 0.00000 0.00000 0.00003 0.00003 1.73816 A33 1.56436 0.00000 0.00000 -0.00014 -0.00014 1.56423 A34 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A35 2.19875 0.00000 0.00000 0.00002 0.00002 2.19878 A36 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A37 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A38 1.73819 0.00000 0.00000 -0.00004 -0.00004 1.73816 A39 1.56416 0.00000 0.00000 0.00006 0.00006 1.56423 A40 1.86723 0.00001 0.00000 0.00003 0.00003 1.86726 A41 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A42 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A43 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A44 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 D1 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D2 2.97324 0.00000 0.00000 -0.00012 -0.00012 2.97312 D3 -2.97296 0.00000 0.00000 -0.00016 -0.00016 -2.97312 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 0.59972 0.00000 0.00000 -0.00004 -0.00004 0.59968 D6 -1.19652 0.00000 0.00000 0.00010 0.00010 -1.19642 D7 -2.94917 0.00000 0.00000 0.00012 0.00012 -2.94904 D8 -2.71101 0.00000 0.00000 -0.00003 -0.00003 -2.71104 D9 1.77594 0.00000 0.00000 0.00011 0.00011 1.77605 D10 0.02329 0.00000 0.00000 0.00013 0.00013 0.02342 D11 -0.59985 0.00000 0.00000 0.00018 0.00018 -0.59968 D12 1.19620 0.00001 0.00000 0.00022 0.00022 1.19642 D13 2.94875 0.00000 0.00000 0.00029 0.00029 2.94904 D14 2.71090 0.00000 0.00000 0.00014 0.00014 2.71104 D15 -1.77623 0.00000 0.00000 0.00019 0.00019 -1.77605 D16 -0.02368 0.00000 0.00000 0.00026 0.00026 -0.02342 D17 0.57383 0.00000 0.00000 0.00002 0.00002 0.57385 D18 -1.53272 0.00000 0.00000 -0.00003 -0.00003 -1.53274 D19 2.73731 0.00000 0.00000 -0.00001 -0.00001 2.73730 D20 -1.15196 0.00001 0.00000 0.00016 0.00016 -1.15180 D21 3.02467 0.00000 0.00000 0.00012 0.00012 3.02479 D22 1.01152 0.00000 0.00000 0.00013 0.00013 1.01165 D23 -2.95661 0.00000 0.00000 -0.00008 -0.00008 -2.95669 D24 1.22002 0.00000 0.00000 -0.00012 -0.00012 1.21990 D25 -0.79313 0.00000 0.00000 -0.00011 -0.00011 -0.79324 D26 -1.03600 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D27 -2.97893 -0.00001 0.00000 -0.00017 -0.00017 -2.97911 D28 1.19566 0.00000 0.00000 -0.00019 -0.00019 1.19547 D29 1.07180 0.00000 0.00000 -0.00019 -0.00019 1.07162 D30 -0.87113 -0.00001 0.00000 -0.00020 -0.00020 -0.87134 D31 -2.97973 0.00000 0.00000 -0.00022 -0.00022 -2.97995 D32 3.13115 0.00000 0.00000 -0.00017 -0.00017 3.13099 D33 1.18822 0.00000 0.00000 -0.00018 -0.00018 1.18804 D34 -0.92038 0.00000 0.00000 -0.00020 -0.00020 -0.92058 D35 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D36 -2.08811 0.00000 0.00000 -0.00027 -0.00027 -2.08838 D37 2.16580 0.00000 0.00000 -0.00026 -0.00026 2.16554 D38 2.08857 0.00000 0.00000 -0.00019 -0.00019 2.08838 D39 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D40 -2.02901 0.00000 0.00000 -0.00025 -0.00025 -2.02927 D41 -2.16535 0.00000 0.00000 -0.00019 -0.00019 -2.16554 D42 2.02952 0.00000 0.00000 -0.00025 -0.00025 2.02927 D43 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D44 -0.57408 0.00000 0.00000 0.00023 0.00023 -0.57385 D45 1.15175 0.00000 0.00000 0.00005 0.00005 1.15180 D46 2.95662 0.00000 0.00000 0.00007 0.00007 2.95669 D47 1.53247 0.00000 0.00000 0.00027 0.00027 1.53274 D48 -3.02489 0.00000 0.00000 0.00010 0.00010 -3.02479 D49 -1.22001 0.00000 0.00000 0.00011 0.00011 -1.21990 D50 -2.73756 0.00001 0.00000 0.00027 0.00027 -2.73730 D51 -1.01174 0.00000 0.00000 0.00009 0.00009 -1.01165 D52 0.79314 0.00000 0.00000 0.00010 0.00010 0.79324 D53 1.03626 0.00000 0.00000 -0.00011 -0.00011 1.03615 D54 2.97920 0.00000 0.00000 -0.00009 -0.00009 2.97911 D55 -1.19538 0.00000 0.00000 -0.00009 -0.00009 -1.19547 D56 -1.07152 0.00000 0.00000 -0.00009 -0.00009 -1.07162 D57 0.87142 0.00000 0.00000 -0.00008 -0.00008 0.87134 D58 2.98003 0.00000 0.00000 -0.00008 -0.00008 2.97995 D59 -3.13090 0.00000 0.00000 -0.00008 -0.00008 -3.13099 D60 -1.18796 0.00000 0.00000 -0.00007 -0.00007 -1.18804 D61 0.92065 0.00000 0.00000 -0.00007 -0.00007 0.92058 D62 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D63 1.85296 0.00000 0.00000 0.00010 0.00010 1.85306 D64 -1.79224 0.00000 0.00000 0.00008 0.00008 -1.79216 D65 -1.85314 0.00000 0.00000 0.00008 0.00008 -1.85306 D66 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D67 2.63794 0.00000 0.00000 0.00003 0.00003 2.63797 D68 1.79215 0.00000 0.00000 0.00001 0.00001 1.79216 D69 -2.63795 0.00000 0.00000 -0.00003 -0.00003 -2.63797 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D71 -1.93908 -0.00001 0.00000 -0.00016 -0.00016 -1.93924 D72 1.20533 0.00000 0.00000 -0.00006 -0.00006 1.20527 D73 0.01002 0.00000 0.00000 -0.00010 -0.00010 0.00992 D74 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D75 2.68161 0.00000 0.00000 -0.00002 -0.00002 2.68159 D76 -0.45717 0.00001 0.00000 0.00009 0.00009 -0.45709 D77 1.93925 0.00000 0.00000 -0.00001 -0.00001 1.93924 D78 -1.20535 0.00000 0.00000 0.00008 0.00008 -1.20527 D79 -0.00993 0.00000 0.00000 0.00001 0.00001 -0.00992 D80 3.12865 0.00000 0.00000 0.00010 0.00010 3.12875 D81 -2.68163 0.00000 0.00000 0.00005 0.00005 -2.68159 D82 0.45695 0.00000 0.00000 0.00013 0.00013 0.45709 D83 0.01620 0.00000 0.00000 -0.00007 -0.00007 0.01613 D84 -3.12302 0.00000 0.00000 -0.00014 -0.00014 -3.12316 D85 -0.01623 0.00000 0.00000 0.00010 0.00010 -0.01613 D86 3.12314 0.00000 0.00000 0.00002 0.00002 3.12316 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.588160D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1705 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1262 -DE/DX = 0.0 ! ! R11 R(4,18) 1.124 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R13 R(5,19) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,20) 1.124 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1704 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4101 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1147 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3954 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.7689 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1147 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3962 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.7678 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6953 -DE/DX = 0.0 ! ! A8 A(2,3,8) 92.7453 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.481 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.7921 -DE/DX = 0.0 ! ! A11 A(4,3,16) 115.8601 -DE/DX = 0.0 ! ! A12 A(8,3,16) 97.5449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5155 -DE/DX = 0.0 ! ! A14 A(3,4,17) 107.3164 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.2467 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.1545 -DE/DX = 0.0 ! ! A17 A(5,4,18) 110.0275 -DE/DX = 0.0 ! ! A18 A(17,4,18) 106.2851 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5172 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.156 -DE/DX = 0.0 ! ! A21 A(4,5,20) 110.0258 -DE/DX = 0.0 ! ! A22 A(6,5,19) 107.3123 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.2486 -DE/DX = 0.0 ! ! A24 A(19,5,20) 106.2857 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6933 -DE/DX = 0.0 ! ! A26 A(1,6,7) 92.7416 -DE/DX = 0.0 ! ! A27 A(1,6,21) 120.4801 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.8034 -DE/DX = 0.0 ! ! A29 A(5,6,21) 115.8575 -DE/DX = 0.0 ! ! A30 A(7,6,21) 97.5514 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.4357 -DE/DX = 0.0 ! ! A32 A(6,7,11) 99.5877 -DE/DX = 0.0 ! ! A33 A(6,7,22) 89.6315 -DE/DX = 0.0 ! ! A34 A(8,7,11) 106.9869 -DE/DX = 0.0 ! ! A35 A(8,7,22) 125.9794 -DE/DX = 0.0 ! ! A36 A(11,7,22) 120.4088 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.4395 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.5912 -DE/DX = 0.0 ! ! A39 A(3,8,23) 89.6199 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9844 -DE/DX = 0.0 ! ! A41 A(7,8,23) 125.9837 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.4098 -DE/DX = 0.0 ! ! A43 A(8,9,10) 109.0521 -DE/DX = 0.0 ! ! A44 A(8,9,12) 134.8486 -DE/DX = 0.0 ! ! A45 A(10,9,12) 116.0991 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9173 -DE/DX = 0.0 ! ! A47 A(7,11,10) 109.0506 -DE/DX = 0.0 ! ! A48 A(7,11,13) 134.8497 -DE/DX = 0.0 ! ! A49 A(10,11,13) 116.0996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0087 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 170.3539 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -170.3382 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3613 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -68.5555 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -168.9748 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -155.3294 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 101.7537 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) 1.3345 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3691 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 68.5372 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 168.9511 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 155.3231 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -101.7706 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) -1.3567 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.878 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -87.8183 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 156.8362 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -66.0026 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 173.3011 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 57.9556 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -169.4014 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 69.9023 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -45.4432 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -59.3582 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -170.6803 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 68.5061 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 61.4099 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -49.9121 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -170.7257 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) 179.4019 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) 68.0799 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) -52.7337 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0117 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -119.6401 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 124.0913 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 119.6664 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) 0.0147 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.2539 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -124.0656 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.2827 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) 0.0141 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8923 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 65.9903 -DE/DX = 0.0 ! ! D46 D(4,5,6,21) 169.4019 -DE/DX = 0.0 ! ! D47 D(19,5,6,1) 87.8042 -DE/DX = 0.0 ! ! D48 D(19,5,6,7) -173.3132 -DE/DX = 0.0 ! ! D49 D(19,5,6,21) -69.9016 -DE/DX = 0.0 ! ! D50 D(20,5,6,1) -156.8509 -DE/DX = 0.0 ! ! D51 D(20,5,6,7) -57.9683 -DE/DX = 0.0 ! ! D52 D(20,5,6,21) 45.4433 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) 59.3733 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 170.6955 -DE/DX = 0.0 ! ! D55 D(1,6,7,22) -68.49 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -61.3938 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 49.9284 -DE/DX = 0.0 ! ! D58 D(5,6,7,22) 170.7429 -DE/DX = 0.0 ! ! D59 D(21,6,7,8) -179.3876 -DE/DX = 0.0 ! ! D60 D(21,6,7,11) -68.0654 -DE/DX = 0.0 ! ! D61 D(21,6,7,22) 52.7492 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0075 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 106.1667 -DE/DX = 0.0 ! ! D64 D(6,7,8,23) -102.6875 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -106.1772 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) -0.0031 -DE/DX = 0.0 ! ! D67 D(11,7,8,23) 151.1427 -DE/DX = 0.0 ! ! D68 D(22,7,8,3) 102.6826 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) -151.1432 -DE/DX = 0.0 ! ! D70 D(22,7,8,23) 0.0026 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -111.101 -DE/DX = 0.0 ! ! D72 D(6,7,11,13) 69.0601 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 0.5742 -DE/DX = 0.0 ! ! D74 D(8,7,11,13) -179.2647 -DE/DX = 0.0 ! ! D75 D(22,7,11,10) 153.6449 -DE/DX = 0.0 ! ! D76 D(22,7,11,13) -26.194 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 111.1109 -DE/DX = 0.0 ! ! D78 D(3,8,9,12) -69.0615 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -0.569 -DE/DX = 0.0 ! ! D80 D(7,8,9,12) 179.2586 -DE/DX = 0.0 ! ! D81 D(23,8,9,10) -153.6462 -DE/DX = 0.0 ! ! D82 D(23,8,9,12) 26.1814 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 0.9282 -DE/DX = 0.0 ! ! D84 D(12,9,10,11) -178.9357 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -0.9301 -DE/DX = 0.0 ! ! D86 D(9,10,11,13) 178.9427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RAM1|ZDO|C10H10O3|SB4510|04-Dec- 2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq| |Exo TS optimization and freq. calculation (AM1)||0,1|C,0.586622111,-2 .4156382887,0.6973740224|C,0.5866695596,-2.4149288756,-0.6993977433|C, -0.2231706339,-1.4890280494,-1.3560438973|C,-1.5330941876,-1.101700026 8,-0.7615264582|C,-1.5332619712,-1.1026940635,0.7605613006|C,-0.223401 8842,-1.4905284839,1.3549042783|C,0.9886977357,0.1887165176,0.70565665 46|C,0.9887216541,0.1896041888,-0.7044728501|C,0.1123729129,1.31137049 06,-1.1385007119|O,-0.4086737847,1.9559330998,0.001718165|C,0.11240701 22,1.3099661458,1.1411285116|O,-0.2300407814,1.7684525344,-2.217173702 3|O,-0.2300746403,1.7656295253,2.2203797127|H,1.3220312904,-3.01470927 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Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 18:20:42 2013.