Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_ finalfinal_transitionstateBY3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42683 -0.22358 0. C -0.03664 -0.87644 -1.16144 C -0.03659 1.83691 -1.16186 C -0.42681 1.18436 -0.00016 H -0.88865 -0.76888 0.81781 H -0.88863 1.7299 0.81748 C -1.64961 -0.21948 -2.40847 H -1.32217 -0.93419 -3.13907 C -1.64956 1.17985 -2.40845 H -1.32237 1.8945 -3.13925 H -0.19106 2.91025 -1.26419 H -0.19126 -1.94979 -1.26348 C 1.05396 1.25136 -2.02685 H 0.99162 1.63701 -3.06123 H 2.02748 1.61692 -1.63495 C 1.05384 -0.29121 -2.02674 H 0.99117 -0.67699 -3.06105 H 2.0274 -0.65689 -1.63505 O -2.77631 -0.68407 -1.69651 O -2.77628 1.64443 -1.69648 C -3.43104 0.48019 -1.12447 H -3.26468 0.48018 -0.03929 H -4.47661 0.4802 -1.45693 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0446 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8882 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1458 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5375 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1249 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0052 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.094 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2395 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5133 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5362 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.126 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0004 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0956 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2507 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5123 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0407 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.148 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8892 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8412 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8584 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9165 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7547 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5762 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2187 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.867 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8485 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.923 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7503 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2158 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5711 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.094 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6428 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8089 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3415 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4172 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.208 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8079 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0923 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.646 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.416 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2094 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3409 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1296 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1305 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4972 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7141 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.066 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0667 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0973 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0418 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4345 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9321 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0124 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5362 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1117 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1127 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2792 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2483 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6777 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2621 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2654 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3394 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4765 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9959 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9219 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7129 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3098 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8393 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1205 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4764 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3273 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6827 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0857 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7651 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1019 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9242 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0478 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0217 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4411 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5328 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2642 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.263 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6649 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2825 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2447 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3534 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9773 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4956 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9063 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3306 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8188 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7301 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.493 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3435 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1075 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0765 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.774 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.677 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0093 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5917 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0034 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5565 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0259 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4308 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0116 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.406 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3922 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1977 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5294 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.402 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5311 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1783 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0111 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9549 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6648 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9809 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0149 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3655 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6382 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3958 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0154 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7476 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2287 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6486 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7483 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.2281 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426829 -0.223577 0.000000 2 6 0 -0.036644 -0.876440 -1.161438 3 6 0 -0.036594 1.836910 -1.161859 4 6 0 -0.426810 1.184364 -0.000158 5 1 0 -0.888651 -0.768881 0.817806 6 1 0 -0.888634 1.729896 0.817483 7 6 0 -1.649607 -0.219483 -2.408469 8 1 0 -1.322165 -0.934193 -3.139074 9 6 0 -1.649560 1.179851 -2.408454 10 1 0 -1.322373 1.894504 -3.139254 11 1 0 -0.191061 2.910254 -1.264191 12 1 0 -0.191259 -1.949785 -1.263483 13 6 0 1.053963 1.251357 -2.026855 14 1 0 0.991620 1.637007 -3.061232 15 1 0 2.027480 1.616925 -1.634949 16 6 0 1.053844 -0.291209 -2.026739 17 1 0 0.991172 -0.676986 -3.061054 18 1 0 2.027399 -0.656891 -1.635045 19 8 0 -2.776311 -0.684065 -1.696509 20 8 0 -2.776281 1.644434 -1.696483 21 6 0 -3.431041 0.480191 -1.124466 22 1 0 -3.264676 0.480180 -0.039287 23 1 0 -4.476609 0.480201 -1.456931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.397458 2.713350 0.000000 4 C 1.407941 2.397439 1.388393 0.000000 5 H 1.086021 2.157520 3.381600 2.167378 0.000000 6 H 2.167395 3.381568 2.157596 1.086013 2.498777 7 C 2.701097 2.142038 2.895617 3.044007 3.360021 8 H 3.340717 2.359437 3.638830 3.891367 3.983988 9 C 3.043901 2.895666 2.141818 2.700931 3.845165 10 H 3.891424 3.639091 2.359372 3.340697 4.789578 11 H 3.387427 3.791234 1.089220 2.152221 4.284551 12 H 2.152133 1.089215 3.791215 3.387383 2.492520 13 C 2.911411 2.542811 1.510101 2.510912 3.993395 14 H 3.852910 3.314206 2.169056 3.403969 4.936664 15 H 3.476225 3.271344 2.128992 2.980468 4.495764 16 C 2.510904 1.510101 2.542826 2.911474 3.477484 17 H 3.403874 2.169039 3.314049 3.852841 4.311349 18 H 2.980666 2.129032 3.271546 3.476524 3.812134 19 O 2.934324 2.798050 3.761278 3.448012 3.145192 20 O 3.447817 3.761209 2.797991 2.934143 3.963444 21 C 3.284053 3.655646 3.655729 3.284103 3.434581 22 H 2.924071 3.676932 3.677145 2.924190 2.817846 23 H 4.361040 4.651997 4.652038 4.361067 4.428101 6 7 8 9 10 6 H 0.000000 7 C 3.845247 0.000000 8 H 4.789537 1.073225 0.000000 9 C 3.359796 1.399334 2.260570 0.000000 10 H 3.983841 2.260546 2.828697 1.073242 0.000000 11 H 2.492633 3.637579 4.424291 2.535912 2.414017 12 H 4.284484 2.536083 2.414170 3.637612 4.424533 13 C 3.477491 3.101337 3.414622 2.731257 2.701489 14 H 4.311428 3.293742 3.459874 2.758794 2.329583 15 H 3.811943 4.182308 4.471098 3.782852 3.682594 16 C 3.993455 2.731210 2.701136 3.101309 3.414885 17 H 4.936578 2.758422 2.328899 3.293508 3.459937 18 H 4.496098 3.782841 3.682198 4.182321 4.471379 19 O 3.963671 1.411448 2.063516 2.291422 3.293094 20 O 3.144923 2.291398 3.293150 1.411467 2.063485 21 C 3.434641 2.304716 3.241371 2.304739 3.241317 22 H 2.818053 2.951440 3.922050 2.951456 3.922072 23 H 4.428122 3.063809 3.844559 3.063839 3.844433 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.209905 3.518611 0.000000 14 H 2.499850 4.182844 1.105689 0.000000 15 H 2.594626 4.216896 1.111290 1.762865 0.000000 16 C 3.518612 2.209913 1.542566 2.189078 2.177715 17 H 4.182665 2.499884 2.189068 2.313993 2.893050 18 H 4.217063 2.594625 2.177729 2.892891 2.273816 19 O 4.448544 2.910679 4.304182 4.631107 5.326796 20 O 2.910763 4.448397 3.864508 4.007452 4.804234 21 C 4.052431 4.052197 4.639425 4.964798 5.598947 22 H 4.105211 4.104787 4.816200 5.346630 5.643159 23 H 4.930338 4.930160 5.613085 5.814939 6.605074 16 17 18 19 20 16 C 0.000000 17 H 1.105694 0.000000 18 H 1.111286 1.762859 0.000000 19 O 3.864385 4.006989 4.804180 0.000000 20 O 4.304142 4.630847 5.326839 2.328499 0.000000 21 C 4.639326 4.964413 5.598948 1.453065 1.453057 22 H 4.816079 5.346246 5.643176 2.083351 2.083342 23 H 5.612991 5.814544 6.605060 2.074591 2.074594 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097153 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600295 -0.703784 1.452607 2 6 0 0.990480 -1.356647 0.291169 3 6 0 0.990530 1.356703 0.290748 4 6 0 0.600314 0.704157 1.452449 5 1 0 0.138473 -1.249088 2.270413 6 1 0 0.138490 1.249689 2.270090 7 6 0 -0.622483 -0.699690 -0.955862 8 1 0 -0.295041 -1.414400 -1.686467 9 6 0 -0.622436 0.699644 -0.955847 10 1 0 -0.295249 1.414297 -1.686647 11 1 0 0.836063 2.430047 0.188416 12 1 0 0.835865 -2.429992 0.189124 13 6 0 2.081087 0.771150 -0.574248 14 1 0 2.018744 1.156800 -1.608625 15 1 0 3.054604 1.136718 -0.182342 16 6 0 2.080968 -0.771416 -0.574132 17 1 0 2.018296 -1.157193 -1.608447 18 1 0 3.054523 -1.137098 -0.182438 19 8 0 -1.749187 -1.164272 -0.243902 20 8 0 -1.749157 1.164227 -0.243876 21 6 0 -2.403917 -0.000016 0.328141 22 1 0 -2.237552 -0.000027 1.413320 23 1 0 -3.449485 -0.000006 -0.004324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533743 1.0814762 0.9943275 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6109383001 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485117117 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56728 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64149 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72661 0.74491 0.77439 Alpha virt. eigenvalues -- 0.77589 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89325 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08627 1.12204 1.14494 1.14720 Alpha virt. eigenvalues -- 1.19661 1.22470 1.23179 1.24549 1.29745 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43127 1.44013 1.46354 Alpha virt. eigenvalues -- 1.47636 1.48045 1.54390 1.58078 1.63310 Alpha virt. eigenvalues -- 1.65282 1.65753 1.71053 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76377 1.78709 1.85413 1.86718 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97111 1.98523 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02783 2.02907 2.07052 2.09494 Alpha virt. eigenvalues -- 2.12023 2.15211 2.17244 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28818 2.29746 2.31932 2.32813 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46223 2.51505 2.54843 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69545 2.70091 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85339 2.86959 2.93930 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01601 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39001 4.42131 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64573 4.89268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882573 0.528013 -0.040484 0.551380 0.368952 -0.050666 2 C 0.528013 5.034171 -0.023549 -0.040485 -0.050520 0.005936 3 C -0.040484 -0.023549 5.034249 0.527944 0.005937 -0.050515 4 C 0.551380 -0.040485 0.527944 4.882691 -0.050674 0.368953 5 H 0.368952 -0.050520 0.005937 -0.050674 0.612716 -0.007235 6 H -0.050666 0.005936 -0.050515 0.368953 -0.007235 0.612696 7 C -0.021690 0.159114 -0.012649 -0.036088 0.000658 0.000524 8 H 0.000170 -0.034842 0.002270 0.001387 -0.000176 0.000013 9 C -0.036071 -0.012646 0.159152 -0.021714 0.000524 0.000657 10 H 0.001386 0.002270 -0.034856 0.000171 0.000013 -0.000176 11 H 0.006847 0.000279 0.361977 -0.036890 -0.000140 -0.007362 12 H -0.036893 0.361980 0.000279 0.006848 -0.007366 -0.000140 13 C -0.029301 -0.038515 0.365890 -0.024934 -0.000132 0.005175 14 H 0.000771 0.002021 -0.039157 0.004051 0.000015 -0.000175 15 H 0.002367 0.002070 -0.033023 -0.006294 0.000005 -0.000024 16 C -0.024940 0.365917 -0.038508 -0.029305 0.005177 -0.000131 17 H 0.004050 -0.039166 0.002019 0.000771 -0.000175 0.000015 18 H -0.006290 -0.033023 0.002074 0.002365 -0.000024 0.000005 19 O 0.003094 -0.032984 -0.000166 0.002956 0.000093 -0.000045 20 O 0.002953 -0.000166 -0.032986 0.003097 -0.000046 0.000095 21 C -0.000109 0.000364 0.000364 -0.000109 -0.000235 -0.000235 22 H -0.000762 0.001403 0.001403 -0.000765 0.001129 0.001127 23 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 7 8 9 10 11 12 1 C -0.021690 0.000170 -0.036071 0.001386 0.006847 -0.036893 2 C 0.159114 -0.034842 -0.012646 0.002270 0.000279 0.361980 3 C -0.012649 0.002270 0.159152 -0.034856 0.361977 0.000279 4 C -0.036088 0.001387 -0.021714 0.000171 -0.036890 0.006848 5 H 0.000658 -0.000176 0.000524 0.000013 -0.000140 -0.007366 6 H 0.000524 0.000013 0.000657 -0.000176 -0.007362 -0.000140 7 C 4.932011 0.367979 0.471478 -0.040673 0.001639 -0.014500 8 H 0.367979 0.562670 -0.040677 -0.001620 -0.000062 -0.000545 9 C 0.471478 -0.040677 4.932009 0.367982 -0.014505 0.001638 10 H -0.040673 -0.001620 0.367982 0.562692 -0.000546 -0.000062 11 H 0.001639 -0.000062 -0.014505 -0.000546 0.607339 -0.000004 12 H -0.014500 -0.000545 0.001638 -0.000062 -0.000004 0.607340 13 C -0.012988 0.000142 -0.025157 -0.002548 -0.051160 0.005494 14 H 0.000641 -0.000586 -0.006423 0.008626 -0.001366 -0.000179 15 H 0.000493 0.000025 0.002911 -0.000344 -0.000897 -0.000119 16 C -0.025141 -0.002551 -0.012984 0.000142 0.005493 -0.051163 17 H -0.006434 0.008635 0.000641 -0.000586 -0.000179 -0.001365 18 H 0.002911 -0.000344 0.000493 0.000025 -0.000119 -0.000898 19 O 0.226594 -0.034807 -0.036305 0.002058 -0.000020 0.001672 20 O -0.036303 0.002059 0.226598 -0.034811 0.001671 -0.000020 21 C -0.053332 0.005552 -0.053343 0.005552 -0.000118 -0.000118 22 H 0.003749 -0.000345 0.003750 -0.000345 -0.000006 -0.000006 23 H 0.004157 0.000066 0.004158 0.000066 0.000001 0.000001 13 14 15 16 17 18 1 C -0.029301 0.000771 0.002367 -0.024940 0.004050 -0.006290 2 C -0.038515 0.002021 0.002070 0.365917 -0.039166 -0.033023 3 C 0.365890 -0.039157 -0.033023 -0.038508 0.002019 0.002074 4 C -0.024934 0.004051 -0.006294 -0.029305 0.000771 0.002365 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005175 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.012988 0.000641 0.000493 -0.025141 -0.006434 0.002911 8 H 0.000142 -0.000586 0.000025 -0.002551 0.008635 -0.000344 9 C -0.025157 -0.006423 0.002911 -0.012984 0.000641 0.000493 10 H -0.002548 0.008626 -0.000344 0.000142 -0.000586 0.000025 11 H -0.051160 -0.001366 -0.000897 0.005493 -0.000179 -0.000119 12 H 0.005494 -0.000179 -0.000119 -0.051163 -0.001365 -0.000898 13 C 5.086089 0.359013 0.363288 0.334340 -0.030676 -0.035440 14 H 0.359013 0.627262 -0.042679 -0.030676 -0.012256 0.004904 15 H 0.363288 -0.042679 0.608927 -0.035439 0.004906 -0.011027 16 C 0.334340 -0.030676 -0.035439 5.086066 0.359012 0.363286 17 H -0.030676 -0.012256 0.004906 0.359012 0.627286 -0.042685 18 H -0.035440 0.004904 -0.011027 0.363286 -0.042685 0.608939 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000866 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 23 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 1 C 0.003094 0.002953 -0.000109 -0.000762 0.000462 2 C -0.032984 -0.000166 0.000364 0.001403 -0.000134 3 C -0.000166 -0.032986 0.000364 0.001403 -0.000134 4 C 0.002956 0.003097 -0.000109 -0.000765 0.000462 5 H 0.000093 -0.000046 -0.000235 0.001129 -0.000005 6 H -0.000045 0.000095 -0.000235 0.001127 -0.000005 7 C 0.226594 -0.036303 -0.053332 0.003749 0.004157 8 H -0.034807 0.002059 0.005552 -0.000345 0.000066 9 C -0.036305 0.226598 -0.053343 0.003750 0.004158 10 H 0.002058 -0.034811 0.005552 -0.000345 0.000066 11 H -0.000020 0.001671 -0.000118 -0.000006 0.000001 12 H 0.001672 -0.000020 -0.000118 -0.000006 0.000001 13 C 0.000257 0.000866 -0.000034 -0.000039 0.000005 14 H -0.000005 0.000186 -0.000011 -0.000003 0.000000 15 H -0.000001 -0.000042 0.000001 0.000002 0.000000 16 C 0.000865 0.000257 -0.000034 -0.000039 0.000005 17 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 18 H -0.000042 -0.000001 0.000001 0.000002 0.000000 19 O 8.234614 -0.040875 0.250635 -0.044658 -0.037543 20 O -0.040875 8.234618 0.250646 -0.044661 -0.037544 21 C 0.250635 0.250646 4.669250 0.361530 0.355662 22 H -0.044658 -0.044661 0.361530 0.626094 -0.059681 23 H -0.037543 -0.037544 0.355662 -0.059681 0.620091 Mulliken charges: 1 1 C -0.105812 2 C -0.157511 3 C -0.157530 4 C -0.105818 5 H 0.121507 6 H 0.121513 7 C 0.087850 8 H 0.165586 9 C 0.087834 10 H 0.165583 11 H 0.128128 12 H 0.128125 13 C -0.269635 14 H 0.126027 15 H 0.144893 16 C -0.269651 17 H 0.126020 18 H 0.144886 19 O -0.495573 20 O -0.495586 21 C 0.208130 22 H 0.151123 23 H 0.149910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015695 2 C -0.029386 3 C -0.029402 4 C 0.015695 7 C 0.253437 9 C 0.253417 13 C 0.001285 16 C 0.001255 19 O -0.495573 20 O -0.495586 21 C 0.509163 APT charges: 1 1 C -0.497416 2 C -0.482066 3 C -0.482096 4 C -0.497394 5 H 0.489211 6 H 0.489226 7 C -0.353627 8 H 0.483178 9 C -0.353775 10 H 0.483231 11 H 0.466465 12 H 0.466436 13 C -0.945944 14 H 0.407810 15 H 0.558135 16 C -0.945882 17 H 0.407717 18 H 0.558170 19 O -0.333010 20 O -0.333025 21 C -0.524156 22 H 0.304453 23 H 0.634359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008205 2 C -0.015630 3 C -0.015631 4 C -0.008168 7 C 0.129550 9 C 0.129456 13 C 0.020001 16 C 0.020005 19 O -0.333010 20 O -0.333025 21 C 0.414656 Electronic spatial extent (au): = 1410.8574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2824 ZZ= -62.7803 XY= -0.0001 XZ= -3.8735 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7196 ZZ= 1.7825 XY= -0.0001 XZ= -3.8735 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3720 YYY= 0.0003 ZZZ= -3.1501 XYY= 4.3855 XXY= -0.0002 XXZ= 2.3018 XZZ= -9.8003 YZZ= 0.0003 YYZ= -2.9600 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6639 YYYY= -455.1748 ZZZZ= -374.2045 XXXY= -0.0006 XXXZ= -9.5859 YYYX= 0.0003 YYYZ= -0.0015 ZZZX= -10.5892 ZZZY= -0.0015 XXYY= -266.3731 XXZZ= -239.5802 YYZZ= -133.2998 XXYZ= -0.0015 YYXZ= -2.6241 ZZXY= -0.0006 N-N= 6.586109383001D+02 E-N=-2.482290990525D+03 KE= 4.957892815435D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.800 0.007 173.585 16.428 0.006 165.685 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004952551 0.015267904 0.013727364 2 6 -0.011004477 0.001642912 -0.018301691 3 6 -0.011031224 -0.001677228 -0.018248749 4 6 0.004976632 -0.015234181 0.013677730 5 1 -0.001476960 -0.000385509 -0.000142567 6 1 -0.001476764 0.000387209 -0.000139508 7 6 -0.004288051 -0.014651939 0.020504560 8 1 -0.000368185 0.003909418 -0.011777402 9 6 -0.004285103 0.014662997 0.020478988 10 1 -0.000364222 -0.003918506 -0.011771262 11 1 0.001657767 0.000158629 0.003619352 12 1 0.001659664 -0.000161459 0.003615574 13 6 0.014052651 0.008925445 -0.000100291 14 1 -0.000767371 0.000223529 0.004951992 15 1 -0.005671944 -0.002517274 -0.003753894 16 6 0.014045064 -0.008926923 -0.000107115 17 1 -0.000762686 -0.000223500 0.004954291 18 1 -0.005670457 0.002518803 -0.003750180 19 8 -0.003995727 0.018074414 -0.000476424 20 8 -0.003994802 -0.018074477 -0.000472304 21 6 0.022875990 0.000000742 -0.021292796 22 1 -0.008497427 -0.000001286 -0.002826634 23 1 -0.000564917 0.000000280 0.007630967 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875990 RMS 0.009300097 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015474919 RMS 0.003591823 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02530 0.02905 0.03346 0.03488 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32179 0.32741 0.33971 0.35272 0.35275 Eigenvalues --- 0.35973 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41731 0.43885 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55191 -0.55180 0.18636 -0.18632 -0.14237 D63 R13 D33 D3 D34 1 0.14233 0.13193 -0.12184 0.12181 -0.12043 RFO step: Lambda0=4.224267912D-03 Lambda=-1.19729548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930599 RMS(Int)= 0.00049635 Iteration 2 RMS(Cart)= 0.00048851 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 0.01194 0.00000 -0.00447 -0.00461 2.61893 R2 2.66062 -0.01157 0.00000 0.00281 0.00252 2.66314 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04787 0.00084 0.00000 0.18360 0.18372 4.23159 R5 2.05832 -0.00042 0.00000 -0.00073 -0.00073 2.05758 R6 2.85368 0.00361 0.00000 0.00563 0.00558 2.85926 R7 2.62368 0.01189 0.00000 -0.00457 -0.00471 2.61897 R8 4.04745 0.00083 0.00000 0.18366 0.18378 4.23123 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85368 0.00361 0.00000 0.00563 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02810 0.00530 0.00000 0.00887 0.00887 2.03697 R13 2.64436 0.00249 0.00000 -0.02288 -0.02273 2.62163 R14 2.66725 -0.00893 0.00000 -0.03076 -0.03084 2.63641 R15 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R16 2.66729 -0.00893 0.00000 -0.03076 -0.03085 2.63644 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R19 2.91503 0.00339 0.00000 0.01877 0.01866 2.93368 R20 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R21 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R22 2.74589 -0.01547 0.00000 -0.04366 -0.04346 2.70243 R23 2.74588 -0.01547 0.00000 -0.04366 -0.04346 2.70242 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 2.06027 -0.00030 0.00000 0.00495 0.00479 2.06506 A2 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10231 A3 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A4 1.70235 0.00252 0.00000 0.00316 0.00317 1.70552 A5 2.09657 -0.00076 0.00000 -0.00754 -0.00768 2.08889 A6 2.09449 0.00006 0.00000 0.00587 0.00602 2.10050 A7 1.71206 0.00002 0.00000 0.00316 0.00335 1.71541 A8 1.66224 0.00102 0.00000 -0.01265 -0.01281 1.64943 A9 2.01609 -0.00078 0.00000 0.00426 0.00425 2.02034 A10 1.70233 0.00253 0.00000 0.00318 0.00319 1.70552 A11 2.09659 -0.00077 0.00000 -0.00755 -0.00769 2.08890 A12 2.09440 0.00006 0.00000 0.00589 0.00604 2.10044 A13 1.71209 0.00002 0.00000 0.00314 0.00332 1.71541 A14 1.66244 0.00102 0.00000 -0.01268 -0.01285 1.64959 A15 2.01607 -0.00078 0.00000 0.00426 0.00425 2.02032 A16 2.06020 -0.00029 0.00000 0.00497 0.00482 2.06501 A17 2.09698 0.00014 0.00000 -0.00217 -0.00229 2.09469 A18 2.10992 -0.00011 0.00000 -0.00750 -0.00758 2.10233 A19 1.53312 0.00226 0.00000 0.00131 0.00048 1.53360 A20 1.88248 -0.00062 0.00000 -0.00884 -0.00863 1.87386 A21 1.77878 0.00559 0.00000 0.01675 0.01667 1.79545 A22 2.29955 -0.00319 0.00000 -0.03810 -0.03819 2.26137 A23 1.94737 0.00302 0.00000 0.03832 0.03845 1.98582 A24 1.90623 -0.00306 0.00000 -0.00136 -0.00145 1.90478 A25 1.88263 -0.00061 0.00000 -0.00887 -0.00865 1.87398 A26 1.53324 0.00226 0.00000 0.00128 0.00044 1.53369 A27 1.77889 0.00558 0.00000 0.01671 0.01662 1.79552 A28 2.29948 -0.00319 0.00000 -0.03808 -0.03816 2.26131 A29 1.90618 -0.00306 0.00000 -0.00136 -0.00144 1.90473 A30 1.94728 0.00302 0.00000 0.03835 0.03848 1.98576 A31 1.93896 -0.00149 0.00000 -0.00834 -0.00826 1.93069 A32 1.87872 0.00169 0.00000 0.00319 0.00324 1.88196 A33 1.96889 -0.00150 0.00000 -0.00030 -0.00050 1.96838 A34 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A35 1.92714 0.00171 0.00000 0.00918 0.00917 1.93631 A36 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90287 A37 1.96887 -0.00151 0.00000 -0.00031 -0.00051 1.96836 A38 1.93893 -0.00148 0.00000 -0.00833 -0.00826 1.93067 A39 1.87878 0.00170 0.00000 0.00318 0.00324 1.88202 A40 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A41 1.90606 0.00022 0.00000 -0.00332 -0.00318 1.90288 A42 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A43 1.86976 0.00119 0.00000 -0.00281 -0.00281 1.86695 A44 1.86978 0.00119 0.00000 -0.00281 -0.00281 1.86697 A45 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A46 1.89742 0.00171 0.00000 0.01533 0.01502 1.91244 A47 1.88611 0.00076 0.00000 0.01878 0.01839 1.90450 A48 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A49 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A50 2.03078 -0.00764 0.00000 -0.07375 -0.07367 1.95711 D1 -1.13616 0.00078 0.00000 -0.00662 -0.00641 -1.14258 D2 -2.95034 -0.00061 0.00000 -0.01026 -0.01021 -2.96055 D3 0.61845 0.00355 0.00000 -0.01819 -0.01816 0.60029 D4 1.81396 -0.00074 0.00000 -0.03449 -0.03433 1.77963 D5 -0.00022 -0.00214 0.00000 -0.03813 -0.03813 -0.03834 D6 -2.71462 0.00202 0.00000 -0.04606 -0.04607 -2.76069 D7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D8 2.95156 -0.00154 0.00000 -0.02827 -0.02839 2.92316 D9 -2.95157 0.00154 0.00000 0.02827 0.02840 -2.92318 D10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D11 -2.95448 -0.00331 0.00000 -0.04664 -0.04659 -3.00107 D12 0.99917 -0.00063 0.00000 -0.00375 -0.00364 0.99553 D13 -1.00667 0.00050 0.00000 -0.00644 -0.00620 -1.01287 D14 -0.82488 -0.00347 0.00000 -0.05291 -0.05295 -0.87783 D15 3.12877 -0.00079 0.00000 -0.01002 -0.01001 3.11877 D16 1.12293 0.00034 0.00000 -0.01271 -0.01257 1.11037 D17 1.21259 -0.00406 0.00000 -0.05059 -0.05065 1.16194 D18 -1.11694 -0.00138 0.00000 -0.00770 -0.00771 -1.12465 D19 -3.12278 -0.00025 0.00000 -0.01039 -0.01027 -3.13305 D20 -0.58840 -0.00301 0.00000 0.01891 0.01883 -0.56957 D21 -2.76303 -0.00298 0.00000 0.01345 0.01349 -2.74954 D22 1.51563 -0.00251 0.00000 0.01672 0.01673 1.53236 D23 1.18893 0.00059 0.00000 0.01617 0.01597 1.20490 D24 -0.98570 0.00062 0.00000 0.01071 0.01063 -0.97507 D25 -2.99022 0.00108 0.00000 0.01398 0.01387 -2.97636 D26 2.96152 0.00098 0.00000 0.01414 0.01402 2.97554 D27 0.78689 0.00101 0.00000 0.00868 0.00868 0.79558 D28 -1.21763 0.00147 0.00000 0.01195 0.01192 -1.20571 D29 1.13624 -0.00078 0.00000 0.00661 0.00640 1.14265 D30 -1.81382 0.00074 0.00000 0.03447 0.03431 -1.77951 D31 2.95044 0.00062 0.00000 0.01023 0.01018 2.96062 D32 0.00038 0.00214 0.00000 0.03809 0.03809 0.03847 D33 -0.61856 -0.00355 0.00000 0.01820 0.01816 -0.60040 D34 2.71456 -0.00202 0.00000 0.04606 0.04607 2.76063 D35 -0.99945 0.00063 0.00000 0.00380 0.00369 -0.99576 D36 2.95420 0.00331 0.00000 0.04669 0.04664 3.00083 D37 1.00644 -0.00050 0.00000 0.00646 0.00622 1.01267 D38 -3.12907 0.00079 0.00000 0.01008 0.01006 -3.11901 D39 0.82458 0.00347 0.00000 0.05297 0.05301 0.87758 D40 -1.12318 -0.00034 0.00000 0.01274 0.01260 -1.11058 D41 1.11661 0.00138 0.00000 0.00777 0.00778 1.12439 D42 -1.21293 0.00406 0.00000 0.05066 0.05072 -1.16220 D43 3.12250 0.00025 0.00000 0.01043 0.01031 3.13282 D44 2.76339 0.00298 0.00000 -0.01348 -0.01352 2.74987 D45 -1.51527 0.00251 0.00000 -0.01675 -0.01676 -1.53203 D46 0.58870 0.00301 0.00000 -0.01892 -0.01884 0.56986 D47 0.98599 -0.00062 0.00000 -0.01076 -0.01067 0.97531 D48 2.99051 -0.00109 0.00000 -0.01403 -0.01391 2.97659 D49 -1.18870 -0.00059 0.00000 -0.01620 -0.01599 -1.20470 D50 -0.78673 -0.00101 0.00000 -0.00868 -0.00868 -0.79541 D51 1.21779 -0.00147 0.00000 -0.01195 -0.01192 1.20587 D52 -2.96142 -0.00098 0.00000 -0.01412 -0.01400 -2.97542 D53 0.00016 -0.00001 0.00000 -0.00004 -0.00004 0.00012 D54 1.80802 0.00091 0.00000 -0.02786 -0.02753 1.78049 D55 -1.91992 -0.00473 0.00000 -0.01443 -0.01438 -1.93430 D56 -1.80740 -0.00092 0.00000 0.02770 0.02737 -1.78003 D57 0.00045 0.00000 0.00000 -0.00012 -0.00012 0.00033 D58 2.55570 -0.00564 0.00000 0.01331 0.01303 2.56873 D59 1.92007 0.00473 0.00000 0.01441 0.01436 1.93442 D60 -2.55527 0.00564 0.00000 -0.01341 -0.01313 -2.56840 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.89180 0.00059 0.00000 0.01092 0.01100 1.90280 D63 -2.77852 0.00602 0.00000 0.02787 0.02796 -2.75056 D64 -0.09651 -0.00019 0.00000 0.01345 0.01335 -0.08315 D65 -1.89197 -0.00059 0.00000 -0.01090 -0.01098 -1.90295 D66 0.09654 0.00019 0.00000 -0.01348 -0.01339 0.08315 D67 2.77819 -0.00602 0.00000 -0.02781 -0.02790 2.75028 D68 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00018 D69 2.18087 -0.00176 0.00000 -0.00408 -0.00415 2.17672 D70 -2.08854 -0.00132 0.00000 -0.00153 -0.00157 -2.09011 D71 -2.18133 0.00176 0.00000 0.00413 0.00421 -2.17712 D72 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D73 2.01351 0.00044 0.00000 0.00259 0.00262 2.01613 D74 2.08808 0.00132 0.00000 0.00158 0.00162 2.08970 D75 -2.01404 -0.00044 0.00000 -0.00252 -0.00255 -2.01659 D76 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D77 0.15267 0.00084 0.00000 -0.02007 -0.02008 0.13260 D78 -1.88895 -0.00396 0.00000 -0.05221 -0.05243 -1.94138 D79 2.17553 0.00393 0.00000 0.01702 0.01729 2.19282 D80 -0.15269 -0.00084 0.00000 0.02008 0.02009 -0.13260 D81 1.88894 0.00396 0.00000 0.05221 0.05244 1.94137 D82 -2.17553 -0.00393 0.00000 -0.01701 -0.01728 -2.19281 Item Value Threshold Converged? Maximum Force 0.015475 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190893 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.001939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370468 -0.224240 0.033122 2 6 0 0.005034 -0.881823 -1.127583 3 6 0 0.005071 1.842279 -1.127967 4 6 0 -0.370447 1.185032 0.032952 5 1 0 -0.847339 -0.767915 0.844696 6 1 0 -0.847322 1.728932 0.844368 7 6 0 -1.699531 -0.213483 -2.416793 8 1 0 -1.346993 -0.900111 -3.169237 9 6 0 -1.699484 1.173824 -2.416804 10 1 0 -1.347131 1.860375 -3.169416 11 1 0 -0.146642 2.917189 -1.212213 12 1 0 -0.146793 -1.956738 -1.211541 13 6 0 1.071379 1.256296 -2.027388 14 1 0 0.974380 1.649514 -3.050453 15 1 0 2.049728 1.615525 -1.669174 16 6 0 1.071271 -0.296142 -2.027280 17 1 0 0.973988 -0.689482 -3.050273 18 1 0 2.049651 -0.655470 -1.669249 19 8 0 -2.816430 -0.670773 -1.716935 20 8 0 -2.816381 1.631149 -1.716932 21 6 0 -3.468824 0.480204 -1.174054 22 1 0 -3.365693 0.480197 -0.082086 23 1 0 -4.520658 0.480221 -1.490400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385876 0.000000 3 C 2.399928 2.724102 0.000000 4 C 1.409272 2.399941 1.385900 0.000000 5 H 1.087033 2.151604 3.380993 2.168031 0.000000 6 H 2.168038 3.380997 2.151634 1.087030 2.496847 7 C 2.787222 2.239260 2.965282 3.118262 3.416275 8 H 3.415480 2.448809 3.676351 3.944043 4.047071 9 C 3.118173 2.965326 2.239071 2.787072 3.890230 10 H 3.944077 3.676559 2.448733 3.415430 4.823982 11 H 3.386670 3.802980 1.088828 2.144969 4.278066 12 H 2.144940 1.088826 3.802969 3.386665 2.476323 13 C 2.918323 2.553095 1.513059 2.515738 4.003470 14 H 3.850715 3.323361 2.161637 3.395834 4.933033 15 H 3.484235 3.272743 2.127192 2.989951 4.515898 16 C 2.515758 1.513056 2.553114 2.918387 3.485955 17 H 3.395782 2.161621 3.323232 3.850660 4.300485 18 H 2.990151 2.127227 3.272926 3.484510 3.837332 19 O 3.040530 2.890075 3.824026 3.533971 3.232446 20 O 3.533786 3.823969 2.889990 3.040346 4.024248 21 C 3.399019 3.731617 3.731664 3.399057 3.536289 22 H 3.079103 3.782851 3.783012 3.079208 2.959529 23 H 4.476770 4.740115 4.740125 4.476786 4.528111 6 7 8 9 10 6 H 0.000000 7 C 3.890296 0.000000 8 H 4.823957 1.077920 0.000000 9 C 3.416075 1.387307 2.234191 0.000000 10 H 4.046919 2.234170 2.760486 1.077928 0.000000 11 H 2.476375 3.696428 4.454499 2.627104 2.527582 12 H 4.278045 2.627274 2.527749 3.696475 4.454710 13 C 3.485941 3.160669 3.435466 2.799308 2.741957 14 H 4.300528 3.319952 3.450140 2.788788 2.334101 15 H 3.837142 4.238060 4.485123 3.848459 3.721468 16 C 4.003535 2.799268 2.741687 3.160635 3.435653 17 H 4.932963 2.788472 2.333554 3.319736 3.450154 18 H 4.516204 3.848447 3.721156 4.238062 4.485321 19 O 4.024455 1.395126 2.078706 2.267140 3.267301 20 O 3.232183 2.267118 3.267348 1.395144 2.078690 21 C 3.536329 2.270682 3.223071 2.270705 3.223030 22 H 2.959703 2.950956 3.938388 2.950980 3.938413 23 H 4.528114 3.049293 3.846552 3.049318 3.846453 11 12 13 14 15 11 H 0.000000 12 H 4.873927 0.000000 13 C 2.215096 3.531732 0.000000 14 H 2.498563 4.200438 1.100314 0.000000 15 H 2.593681 4.218436 1.102058 1.750846 0.000000 16 C 3.531734 2.215105 1.552438 2.200420 2.177175 17 H 4.200280 2.498605 2.200415 2.338995 2.894427 18 H 4.218587 2.593677 2.177184 2.894285 2.270996 19 O 4.500665 3.006009 4.350291 4.640285 5.376703 20 O 3.006018 4.500561 3.918108 4.018518 4.866368 21 C 4.120345 4.120192 4.684436 4.962884 5.655839 22 H 4.192661 4.192331 4.906540 5.386533 5.756266 23 H 5.014800 5.014702 5.671113 5.830648 6.670147 16 17 18 19 20 16 C 0.000000 17 H 1.100316 0.000000 18 H 1.102057 1.750838 0.000000 19 O 3.918020 4.018135 4.866338 0.000000 20 O 4.350242 4.640046 5.376725 2.301922 0.000000 21 C 4.684354 4.962554 5.655841 1.430065 1.430060 22 H 4.906438 5.386197 5.756281 2.073440 2.073440 23 H 5.671037 5.830313 6.670139 2.068938 2.068940 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098376 1.821344 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700205 -0.704417 1.465661 2 6 0 1.042212 -1.362023 0.294662 3 6 0 1.042236 1.362079 0.294223 4 6 0 0.700220 0.704855 1.465462 5 1 0 0.246842 -1.248076 2.290608 6 1 0 0.246849 1.248771 2.290231 7 6 0 -0.698682 -0.693708 -0.945067 8 1 0 -0.367902 -1.380351 -1.707313 9 6 0 -0.698635 0.693599 -0.945108 10 1 0 -0.368046 1.380135 -1.707544 11 1 0 0.888166 2.436987 0.214348 12 1 0 0.888037 -2.436940 0.215121 13 6 0 2.082269 0.776078 -0.635444 14 1 0 1.955924 1.169275 -1.655309 15 1 0 3.070504 1.135314 -0.305487 16 6 0 2.082166 -0.776360 -0.635302 17 1 0 1.955539 -1.169720 -1.655071 18 1 0 3.070426 -1.135681 -0.305515 19 8 0 -1.795016 -1.150985 -0.213407 20 8 0 -1.794968 1.150937 -0.213451 21 6 0 -2.431548 0.000003 0.347966 22 1 0 -2.297094 0.000018 1.436522 23 1 0 -3.492035 0.000014 0.061964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376626 1.0404853 0.9660060 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9219409707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000010 -0.013851 0.000000 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120363 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002923633 0.004715773 0.004945969 2 6 -0.004620591 0.000727017 -0.006825129 3 6 -0.004627377 -0.000736558 -0.006809628 4 6 0.002930335 -0.004707383 0.004932538 5 1 -0.000907781 -0.000056340 -0.000293182 6 1 -0.000907415 0.000056689 -0.000291998 7 6 -0.000432211 -0.006646371 0.006972887 8 1 -0.000164273 0.002434984 -0.004643509 9 6 -0.000436038 0.006650137 0.006959798 10 1 -0.000159486 -0.002438634 -0.004640525 11 1 0.000910777 0.000173874 0.001932810 12 1 0.000912122 -0.000174416 0.001931187 13 6 0.004729606 0.002884767 0.000220133 14 1 -0.000434495 0.000034907 0.001384477 15 1 -0.001481790 -0.000607346 -0.001114649 16 6 0.004726668 -0.002884406 0.000218298 17 1 -0.000431819 -0.000035287 0.001385112 18 1 -0.001481653 0.000608178 -0.001112504 19 8 -0.001792985 0.004437389 -0.000190833 20 8 -0.001792465 -0.004436997 -0.000189518 21 6 0.005971295 0.000000217 -0.006592999 22 1 -0.002967374 -0.000000277 -0.000672206 23 1 -0.000466683 0.000000084 0.002493470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972887 RMS 0.003214438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902329 RMS 0.001176337 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02530 0.02883 0.03275 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05190 Eigenvalues --- 0.05193 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19103 Eigenvalues --- 0.23560 0.25517 0.25893 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41541 0.41747 0.43865 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55907 -0.55898 0.17961 -0.17958 -0.14575 D63 R13 D33 D3 D34 1 0.14572 0.12718 -0.11962 0.11960 -0.11608 RFO step: Lambda0=5.932847846D-04 Lambda=-2.37362544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507888 RMS(Int)= 0.00048826 Iteration 2 RMS(Cart)= 0.00053752 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 0.00390 0.00000 -0.00448 -0.00453 2.61440 R2 2.66314 -0.00349 0.00000 0.00359 0.00348 2.66662 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23159 0.00085 0.00000 0.11063 0.11066 4.34225 R5 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R7 2.61897 0.00389 0.00000 -0.00454 -0.00459 2.61439 R8 4.23123 0.00085 0.00000 0.11096 0.11100 4.34223 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03697 0.00164 0.00000 0.00461 0.00461 2.04158 R13 2.62163 0.00191 0.00000 -0.00998 -0.00991 2.61172 R14 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R15 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R16 2.63644 -0.00146 0.00000 -0.01142 -0.01143 2.62501 R17 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R18 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R22 2.70243 -0.00360 0.00000 -0.01191 -0.01187 2.69056 R23 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A2 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A3 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09117 A4 1.70552 0.00112 0.00000 0.00241 0.00243 1.70796 A5 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A6 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10367 A7 1.71541 0.00007 0.00000 0.01333 0.01342 1.72883 A8 1.64943 0.00032 0.00000 -0.00908 -0.00916 1.64026 A9 2.02034 -0.00020 0.00000 0.00404 0.00407 2.02441 A10 1.70552 0.00112 0.00000 0.00239 0.00242 1.70794 A11 2.08890 -0.00032 0.00000 -0.00971 -0.00981 2.07909 A12 2.10044 -0.00010 0.00000 0.00315 0.00321 2.10365 A13 1.71541 0.00007 0.00000 0.01331 0.01339 1.72881 A14 1.64959 0.00032 0.00000 -0.00919 -0.00927 1.64032 A15 2.02032 -0.00020 0.00000 0.00406 0.00409 2.02441 A16 2.06501 -0.00011 0.00000 0.00320 0.00314 2.06815 A17 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A18 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09643 A19 1.53360 0.00095 0.00000 0.01031 0.00995 1.54355 A20 1.87386 -0.00034 0.00000 -0.00517 -0.00510 1.86876 A21 1.79545 0.00236 0.00000 0.01209 0.01209 1.80754 A22 2.26137 -0.00151 0.00000 -0.03794 -0.03791 2.22346 A23 1.98582 0.00117 0.00000 0.02800 0.02794 2.01376 A24 1.90478 -0.00104 0.00000 0.00226 0.00212 1.90690 A25 1.87398 -0.00034 0.00000 -0.00528 -0.00521 1.86877 A26 1.53369 0.00095 0.00000 0.01019 0.00982 1.54351 A27 1.79552 0.00236 0.00000 0.01203 0.01203 1.80755 A28 2.26131 -0.00151 0.00000 -0.03788 -0.03784 2.22347 A29 1.90473 -0.00104 0.00000 0.00230 0.00217 1.90690 A30 1.98576 0.00117 0.00000 0.02805 0.02799 2.01376 A31 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A32 1.88196 0.00060 0.00000 0.00302 0.00304 1.88501 A33 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96857 A34 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A35 1.93631 0.00054 0.00000 0.00177 0.00177 1.93808 A36 1.90287 0.00005 0.00000 0.00063 0.00066 1.90353 A37 1.96836 -0.00044 0.00000 0.00028 0.00019 1.96855 A38 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A39 1.88202 0.00060 0.00000 0.00299 0.00301 1.88503 A40 1.93630 0.00055 0.00000 0.00177 0.00178 1.93808 A41 1.90288 0.00004 0.00000 0.00062 0.00066 1.90354 A42 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A47 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A48 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A49 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A50 1.95711 -0.00267 0.00000 -0.03500 -0.03499 1.92212 D1 -1.14258 0.00029 0.00000 -0.00347 -0.00339 -1.14597 D2 -2.96055 -0.00040 0.00000 -0.01802 -0.01795 -2.97850 D3 0.60029 0.00134 0.00000 -0.01199 -0.01198 0.58831 D4 1.77963 -0.00043 0.00000 -0.03391 -0.03385 1.74578 D5 -0.03834 -0.00112 0.00000 -0.04846 -0.04841 -0.08675 D6 -2.76069 0.00062 0.00000 -0.04242 -0.04243 -2.80312 D7 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D8 2.92316 -0.00073 0.00000 -0.03060 -0.03066 2.89250 D9 -2.92318 0.00073 0.00000 0.03058 0.03064 -2.89254 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 -3.00107 -0.00161 0.00000 -0.04051 -0.04051 -3.04157 D12 0.99553 -0.00027 0.00000 -0.00266 -0.00262 0.99291 D13 -1.01287 -0.00004 0.00000 -0.00860 -0.00842 -1.02129 D14 -0.87783 -0.00164 0.00000 -0.04668 -0.04669 -0.92452 D15 3.11877 -0.00030 0.00000 -0.00883 -0.00881 3.10996 D16 1.11037 -0.00007 0.00000 -0.01477 -0.01461 1.09576 D17 1.16194 -0.00176 0.00000 -0.04223 -0.04228 1.11966 D18 -1.12465 -0.00043 0.00000 -0.00438 -0.00439 -1.12904 D19 -3.13305 -0.00019 0.00000 -0.01032 -0.01019 3.13995 D20 -0.56957 -0.00117 0.00000 0.01221 0.01218 -0.55739 D21 -2.74954 -0.00111 0.00000 0.01415 0.01415 -2.73539 D22 1.53236 -0.00098 0.00000 0.01517 0.01516 1.54753 D23 1.20490 0.00033 0.00000 0.01008 0.01003 1.21493 D24 -0.97507 0.00039 0.00000 0.01203 0.01200 -0.96307 D25 -2.97636 0.00051 0.00000 0.01305 0.01301 -2.96334 D26 2.97554 0.00053 0.00000 0.02118 0.02118 2.99672 D27 0.79558 0.00059 0.00000 0.02312 0.02314 0.81872 D28 -1.20571 0.00072 0.00000 0.02415 0.02416 -1.18155 D29 1.14265 -0.00029 0.00000 0.00344 0.00336 1.14601 D30 -1.77951 0.00043 0.00000 0.03383 0.03377 -1.74574 D31 2.96062 0.00040 0.00000 0.01795 0.01788 2.97850 D32 0.03847 0.00112 0.00000 0.04834 0.04829 0.08675 D33 -0.60040 -0.00134 0.00000 0.01209 0.01208 -0.58832 D34 2.76063 -0.00062 0.00000 0.04247 0.04248 2.80311 D35 -0.99576 0.00027 0.00000 0.00280 0.00276 -0.99300 D36 3.00083 0.00161 0.00000 0.04065 0.04065 3.04148 D37 1.01267 0.00004 0.00000 0.00872 0.00854 1.02121 D38 -3.11901 0.00031 0.00000 0.00898 0.00896 -3.11005 D39 0.87758 0.00164 0.00000 0.04684 0.04685 0.92443 D40 -1.11058 0.00007 0.00000 0.01490 0.01474 -1.09584 D41 1.12439 0.00043 0.00000 0.00454 0.00455 1.12894 D42 -1.16220 0.00176 0.00000 0.04239 0.04244 -1.11976 D43 3.13282 0.00020 0.00000 0.01046 0.01033 -3.14004 D44 2.74987 0.00111 0.00000 -0.01433 -0.01433 2.73554 D45 -1.53203 0.00098 0.00000 -0.01536 -0.01535 -1.54738 D46 0.56986 0.00117 0.00000 -0.01237 -0.01234 0.55752 D47 0.97531 -0.00039 0.00000 -0.01213 -0.01211 0.96321 D48 2.97659 -0.00052 0.00000 -0.01316 -0.01312 2.96347 D49 -1.20470 -0.00033 0.00000 -0.01017 -0.01012 -1.21481 D50 -0.79541 -0.00059 0.00000 -0.02315 -0.02317 -0.81858 D51 1.20587 -0.00072 0.00000 -0.02417 -0.02418 1.18168 D52 -2.97542 -0.00053 0.00000 -0.02119 -0.02118 -2.99660 D53 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D54 1.78049 0.00026 0.00000 -0.00951 -0.00946 1.77103 D55 -1.93430 -0.00208 0.00000 -0.01249 -0.01245 -1.94675 D56 -1.78003 -0.00026 0.00000 0.00910 0.00905 -1.77098 D57 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D58 2.56873 -0.00234 0.00000 -0.00331 -0.00332 2.56541 D59 1.93442 0.00208 0.00000 0.01243 0.01239 1.94682 D60 -2.56840 0.00234 0.00000 0.00300 0.00301 -2.56538 D61 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 D62 1.90280 0.00032 0.00000 0.03274 0.03272 1.93551 D63 -2.75056 0.00276 0.00000 0.05696 0.05722 -2.69334 D64 -0.08315 -0.00001 0.00000 0.03188 0.03177 -0.05138 D65 -1.90295 -0.00032 0.00000 -0.03264 -0.03262 -1.93557 D66 0.08315 0.00001 0.00000 -0.03192 -0.03182 0.05133 D67 2.75028 -0.00276 0.00000 -0.05671 -0.05697 2.69332 D68 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00008 D69 2.17672 -0.00067 0.00000 -0.00599 -0.00601 2.17071 D70 -2.09011 -0.00050 0.00000 -0.00427 -0.00427 -2.09438 D71 -2.17712 0.00068 0.00000 0.00620 0.00622 -2.17090 D72 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00011 D73 2.01613 0.00017 0.00000 0.00184 0.00186 2.01799 D74 2.08970 0.00051 0.00000 0.00449 0.00449 2.09419 D75 -2.01659 -0.00017 0.00000 -0.00159 -0.00161 -2.01820 D76 -0.00024 0.00000 0.00000 0.00013 0.00013 -0.00011 D77 0.13260 0.00015 0.00000 -0.05042 -0.05041 0.08219 D78 -1.94138 -0.00148 0.00000 -0.06283 -0.06282 -2.00419 D79 2.19282 0.00124 0.00000 -0.02871 -0.02867 2.16415 D80 -0.13260 -0.00015 0.00000 0.05043 0.05043 -0.08217 D81 1.94137 0.00148 0.00000 0.06286 0.06284 2.00421 D82 -2.19281 -0.00124 0.00000 0.02872 0.02868 -2.16413 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217552 0.001800 NO RMS Displacement 0.035054 0.001200 NO Predicted change in Energy=-9.753911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321227 -0.225190 0.057126 2 6 0 0.038413 -0.885399 -1.104251 3 6 0 0.038479 1.845853 -1.104546 4 6 0 -0.321205 1.185925 0.056971 5 1 0 -0.813885 -0.765784 0.861867 6 1 0 -0.813863 1.726713 0.861582 7 6 0 -1.728590 -0.210898 -2.409135 8 1 0 -1.366244 -0.867067 -3.187160 9 6 0 -1.728577 1.171165 -2.409242 10 1 0 -1.366225 1.827218 -3.187362 11 1 0 -0.103725 2.923497 -1.167479 12 1 0 -0.103833 -1.963054 -1.166924 13 6 0 1.083307 1.259021 -2.030862 14 1 0 0.955188 1.653324 -3.047888 15 1 0 2.068430 1.617871 -1.702287 16 6 0 1.083229 -0.298827 -2.030746 17 1 0 0.954964 -0.693269 -3.047701 18 1 0 2.068350 -0.657733 -1.702226 19 8 0 -2.840525 -0.668978 -1.713903 20 8 0 -2.840482 1.629375 -1.714052 21 6 0 -3.513663 0.480242 -1.210580 22 1 0 -3.480816 0.480315 -0.113863 23 1 0 -4.557133 0.480237 -1.557980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383479 0.000000 3 C 2.401685 2.731252 0.000000 4 C 1.411115 2.401697 1.383474 0.000000 5 H 1.087457 2.146239 3.378454 2.167893 0.000000 6 H 2.167895 3.378462 2.146239 1.087457 2.492498 7 C 2.839599 2.297820 3.009104 3.164416 3.441517 8 H 3.468351 2.512350 3.697358 3.978852 4.087784 9 C 3.164398 3.009105 2.297808 2.839564 3.910063 10 H 3.978832 3.697384 2.512302 3.468288 4.839938 11 H 3.385439 3.812072 1.088807 2.136758 4.270055 12 H 2.136756 1.088807 3.812074 3.385445 2.460410 13 C 2.921522 2.559091 1.514628 2.517349 4.008373 14 H 3.846969 3.326157 2.157314 3.389365 4.926246 15 H 3.493260 3.277953 2.128373 2.998654 4.534803 16 C 2.517365 1.514629 2.559101 2.921556 3.490602 17 H 3.389352 2.157307 3.326098 3.846942 4.291714 18 H 2.998748 2.128391 3.278038 3.493397 3.859213 19 O 3.111327 2.950729 3.870963 3.594945 3.278907 20 O 3.594876 3.870915 2.950725 3.111258 4.059463 21 C 3.506618 3.807037 3.807079 3.506631 3.624421 22 H 3.241910 3.902694 3.902766 3.241945 3.101183 23 H 4.587930 4.815587 4.815617 4.587935 4.628189 6 7 8 9 10 6 H 0.000000 7 C 3.910071 0.000000 8 H 4.839951 1.080359 0.000000 9 C 3.441457 1.382063 2.211522 0.000000 10 H 4.087683 2.211529 2.694285 1.080358 0.000000 11 H 2.460422 3.742503 4.476767 2.693100 2.622148 12 H 4.270054 2.693135 2.622255 3.742523 4.476825 13 C 3.490591 3.195389 3.443482 2.838587 2.767768 14 H 4.291723 3.329564 3.429405 2.800525 2.332091 15 H 3.859130 4.273335 4.491853 3.888006 3.747816 16 C 4.008408 2.838527 2.767689 3.195370 3.443494 17 H 4.926211 2.800341 2.331879 3.329434 3.429326 18 H 4.534958 3.887947 3.747703 4.273334 4.491871 19 O 4.059534 1.389095 2.093617 2.259658 3.252021 20 O 3.278803 2.259656 3.252022 1.389093 2.093614 21 C 3.624426 2.258472 3.214579 2.258473 3.214577 22 H 3.101232 2.969233 3.966359 2.969239 3.966363 23 H 4.628180 3.033610 3.827692 3.033606 3.827681 11 12 13 14 15 11 H 0.000000 12 H 4.886551 0.000000 13 C 2.219224 3.540827 0.000000 14 H 2.504111 4.211620 1.098286 0.000000 15 H 2.590161 4.222365 1.098728 1.746770 0.000000 16 C 3.540828 2.219224 1.557848 2.204964 2.179963 17 H 4.211537 2.504142 2.204964 2.346593 2.896776 18 H 4.222448 2.590133 2.179967 2.896708 2.275604 19 O 4.549124 3.076248 4.383389 4.645433 5.415501 20 O 3.076254 4.549081 3.953941 4.023284 4.908940 21 C 4.195120 4.195062 4.734078 4.972169 5.718019 22 H 4.299301 4.299186 5.011236 5.446337 5.883133 23 H 5.094591 5.094553 5.713553 5.829378 6.724070 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098727 1.746766 0.000000 19 O 3.953890 4.023101 4.908901 0.000000 20 O 4.383351 4.645288 5.415499 2.298353 0.000000 21 C 4.734030 4.971998 5.718004 1.423782 1.423784 22 H 5.011188 5.446177 5.883136 2.071466 2.071465 23 H 5.713504 5.829202 6.724047 2.071654 2.071658 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099780 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771854 -0.705440 1.471840 2 6 0 1.079716 -1.365610 0.295655 3 6 0 1.079759 1.365642 0.295445 4 6 0 0.771864 0.705676 1.471729 5 1 0 0.315316 -1.246062 2.297590 6 1 0 0.315317 1.246436 2.297384 7 6 0 -0.743339 -0.691075 -0.929681 8 1 0 -0.415798 -1.347218 -1.723009 9 6 0 -0.743335 0.690988 -0.929745 10 1 0 -0.415797 1.347067 -1.723125 11 1 0 0.934904 2.443288 0.238905 12 1 0 0.934837 -2.443263 0.239308 13 6 0 2.082545 0.778845 -0.676248 14 1 0 1.909515 1.173180 -1.686591 15 1 0 3.081250 1.137689 -0.391607 16 6 0 2.082478 -0.779003 -0.676179 17 1 0 1.909307 -1.173413 -1.686468 18 1 0 3.081181 -1.137914 -0.391615 19 8 0 -1.823396 -1.149183 -0.185907 20 8 0 -1.823368 1.149169 -0.185984 21 6 0 -2.473590 0.000018 0.346766 22 1 0 -2.392210 0.000056 1.440952 23 1 0 -3.531419 0.000018 0.045914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282076 1.0116743 0.9432096 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1592492994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000024 -0.008550 -0.000001 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149016 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393490 0.000459208 0.000593866 2 6 -0.000537421 0.000003293 -0.000935966 3 6 -0.000538304 -0.000001586 -0.000938161 4 6 0.000393131 -0.000461395 0.000596605 5 1 0.000031179 0.000000507 0.000052823 6 1 0.000031600 -0.000000700 0.000052944 7 6 0.000667029 -0.001226631 0.000491092 8 1 -0.000240149 0.000255204 -0.000524822 9 6 0.000669799 0.001227254 0.000490023 10 1 -0.000240305 -0.000256237 -0.000525902 11 1 0.000222105 0.000046776 0.000262939 12 1 0.000221472 -0.000046464 0.000261941 13 6 0.000503190 0.000109620 0.000202892 14 1 -0.000091321 -0.000019786 0.000022797 15 1 0.000050128 0.000022239 -0.000075877 16 6 0.000502045 -0.000109214 0.000203203 17 1 -0.000090457 0.000019621 0.000022607 18 1 0.000050119 -0.000021918 -0.000074763 19 8 -0.000624208 0.000156527 0.000094486 20 8 -0.000624993 -0.000156494 0.000094214 21 6 -0.000492881 0.000000067 0.000081845 22 1 -0.000191728 -0.000000047 -0.000208150 23 1 -0.000063521 0.000000157 -0.000240637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227254 RMS 0.000400985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852041 RMS 0.000235849 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32088 0.32739 0.33968 0.35272 0.35274 Eigenvalues --- 0.35973 0.36063 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41742 0.43850 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56209 -0.56208 -0.17463 0.17459 0.15435 D67 R13 D3 D33 D20 1 -0.15431 0.12448 0.11762 -0.11761 -0.11193 RFO step: Lambda0=7.358012739D-06 Lambda=-1.89625831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395952 RMS(Int)= 0.00047452 Iteration 2 RMS(Cart)= 0.00056877 RMS(Int)= 0.00011871 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61399 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34225 0.00051 0.00000 0.02155 0.02154 4.36379 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00063 0.00066 2.86289 R7 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R8 4.34223 0.00051 0.00000 0.02119 0.02118 4.36341 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00065 0.00067 2.86290 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62501 0.00072 0.00000 0.00073 0.00073 2.62574 R15 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R16 2.62501 0.00072 0.00000 0.00077 0.00078 2.62579 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R19 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R23 2.69056 0.00008 0.00000 -0.00003 -0.00005 2.69052 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A2 2.09643 0.00003 0.00000 0.00035 0.00034 2.09676 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09069 A4 1.70796 0.00034 0.00000 -0.00031 -0.00028 1.70768 A5 2.07908 -0.00001 0.00000 -0.00175 -0.00179 2.07729 A6 2.10367 -0.00013 0.00000 0.00024 0.00023 2.10390 A7 1.72883 -0.00001 0.00000 0.00572 0.00573 1.73456 A8 1.64026 -0.00002 0.00000 -0.00102 -0.00106 1.63920 A9 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02421 A10 1.70794 0.00034 0.00000 -0.00021 -0.00018 1.70776 A11 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07728 A12 2.10365 -0.00013 0.00000 0.00022 0.00021 2.10386 A13 1.72881 -0.00001 0.00000 0.00573 0.00574 1.73455 A14 1.64032 -0.00002 0.00000 -0.00100 -0.00105 1.63928 A15 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02420 A16 2.06815 0.00000 0.00000 0.00065 0.00067 2.06882 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A19 1.54355 -0.00001 0.00000 0.00357 0.00353 1.54708 A20 1.86876 -0.00012 0.00000 -0.00120 -0.00119 1.86757 A21 1.80754 0.00078 0.00000 0.00154 0.00166 1.80920 A22 2.22346 -0.00006 0.00000 -0.00598 -0.00591 2.21755 A23 2.01376 0.00004 0.00000 0.00360 0.00370 2.01746 A24 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A25 1.86877 -0.00012 0.00000 -0.00111 -0.00111 1.86767 A26 1.54351 -0.00001 0.00000 0.00371 0.00368 1.54719 A27 1.80755 0.00078 0.00000 0.00154 0.00166 1.80921 A28 2.22347 -0.00006 0.00000 -0.00605 -0.00599 2.21748 A29 1.90690 -0.00029 0.00000 0.00028 0.00007 1.90697 A30 2.01376 0.00004 0.00000 0.00357 0.00367 2.01743 A31 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A32 1.88501 0.00007 0.00000 0.00083 0.00083 1.88584 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A34 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A35 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A36 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A39 1.88503 0.00007 0.00000 0.00081 0.00081 1.88585 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A41 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A42 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91692 0.00009 0.00000 -0.00181 -0.00165 1.91527 A47 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.91691 0.00009 0.00000 -0.00179 -0.00162 1.91529 A49 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14597 0.00008 0.00000 -0.00131 -0.00127 -1.14724 D2 -2.97850 -0.00011 0.00000 -0.00736 -0.00734 -2.98585 D3 0.58831 0.00023 0.00000 -0.00266 -0.00265 0.58566 D4 1.74578 0.00005 0.00000 0.00106 0.00109 1.74687 D5 -0.08675 -0.00014 0.00000 -0.00499 -0.00498 -0.09174 D6 -2.80312 0.00020 0.00000 -0.00028 -0.00029 -2.80342 D7 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D8 2.89250 -0.00002 0.00000 0.00251 0.00249 2.89499 D9 -2.89254 0.00002 0.00000 -0.00243 -0.00242 -2.89496 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.04157 -0.00020 0.00000 -0.00541 -0.00539 -3.04697 D12 0.99291 -0.00011 0.00000 -0.00011 -0.00014 0.99276 D13 -1.02129 -0.00009 0.00000 -0.00066 -0.00051 -1.02180 D14 -0.92452 -0.00012 0.00000 -0.00585 -0.00585 -0.93037 D15 3.10996 -0.00003 0.00000 -0.00055 -0.00060 3.10936 D16 1.09576 -0.00001 0.00000 -0.00110 -0.00097 1.09479 D17 1.11966 -0.00012 0.00000 -0.00540 -0.00537 1.11430 D18 -1.12904 -0.00003 0.00000 -0.00009 -0.00012 -1.12916 D19 3.13995 -0.00001 0.00000 -0.00064 -0.00049 3.13946 D20 -0.55739 -0.00022 0.00000 0.00258 0.00259 -0.55480 D21 -2.73539 -0.00020 0.00000 0.00469 0.00469 -2.73070 D22 1.54753 -0.00020 0.00000 0.00500 0.00500 1.55252 D23 1.21493 0.00014 0.00000 0.00163 0.00165 1.21657 D24 -0.96307 0.00016 0.00000 0.00374 0.00375 -0.95933 D25 -2.96334 0.00016 0.00000 0.00405 0.00406 -2.95929 D26 2.99672 0.00011 0.00000 0.00751 0.00752 3.00424 D27 0.81872 0.00014 0.00000 0.00962 0.00962 0.82834 D28 -1.18155 0.00014 0.00000 0.00993 0.00993 -1.17162 D29 1.14601 -0.00008 0.00000 0.00130 0.00126 1.14727 D30 -1.74574 -0.00005 0.00000 -0.00105 -0.00107 -1.74681 D31 2.97850 0.00011 0.00000 0.00742 0.00740 2.98590 D32 0.08675 0.00014 0.00000 0.00508 0.00507 0.09183 D33 -0.58832 -0.00023 0.00000 0.00256 0.00256 -0.58576 D34 2.80311 -0.00020 0.00000 0.00022 0.00023 2.80335 D35 -0.99300 0.00011 0.00000 0.00027 0.00031 -0.99269 D36 3.04148 0.00020 0.00000 0.00558 0.00557 3.04705 D37 1.02121 0.00009 0.00000 0.00082 0.00068 1.02189 D38 -3.11005 0.00003 0.00000 0.00070 0.00076 -3.10929 D39 0.92443 0.00012 0.00000 0.00602 0.00602 0.93045 D40 -1.09584 0.00001 0.00000 0.00125 0.00113 -1.09471 D41 1.12894 0.00003 0.00000 0.00025 0.00028 1.12922 D42 -1.11976 0.00012 0.00000 0.00557 0.00554 -1.11422 D43 -3.14004 0.00001 0.00000 0.00081 0.00065 -3.13938 D44 2.73554 0.00020 0.00000 -0.00465 -0.00465 2.73088 D45 -1.54738 0.00020 0.00000 -0.00495 -0.00495 -1.55233 D46 0.55752 0.00022 0.00000 -0.00251 -0.00252 0.55500 D47 0.96321 -0.00016 0.00000 -0.00383 -0.00384 0.95937 D48 2.96347 -0.00016 0.00000 -0.00413 -0.00413 2.95934 D49 -1.21481 -0.00014 0.00000 -0.00169 -0.00171 -1.21652 D50 -0.81858 -0.00014 0.00000 -0.00973 -0.00973 -0.82831 D51 1.18168 -0.00014 0.00000 -0.01003 -0.01003 1.17166 D52 -2.99660 -0.00012 0.00000 -0.00759 -0.00760 -3.00420 D53 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D54 1.77103 -0.00014 0.00000 0.00113 0.00112 1.77214 D55 -1.94675 -0.00071 0.00000 -0.00144 -0.00149 -1.94824 D56 -1.77098 0.00014 0.00000 -0.00106 -0.00105 -1.77204 D57 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D58 2.56541 -0.00058 0.00000 -0.00242 -0.00246 2.56296 D59 1.94682 0.00071 0.00000 0.00124 0.00129 1.94810 D60 -2.56538 0.00058 0.00000 0.00246 0.00249 -2.56289 D61 0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00009 D62 1.93551 0.00019 0.00000 0.04154 0.04152 1.97703 D63 -2.69334 0.00058 0.00000 0.04738 0.04743 -2.64590 D64 -0.05138 0.00006 0.00000 0.04202 0.04202 -0.00936 D65 -1.93557 -0.00018 0.00000 -0.04144 -0.04142 -1.97699 D66 0.05133 -0.00006 0.00000 -0.04184 -0.04184 0.00950 D67 2.69332 -0.00058 0.00000 -0.04745 -0.04750 2.64582 D68 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D69 2.17071 -0.00007 0.00000 -0.00231 -0.00231 2.16840 D70 -2.09438 -0.00007 0.00000 -0.00220 -0.00220 -2.09658 D71 -2.17090 0.00007 0.00000 0.00228 0.00228 -2.16862 D72 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D73 2.01799 0.00000 0.00000 0.00011 0.00011 2.01810 D74 2.09419 0.00007 0.00000 0.00217 0.00216 2.09635 D75 -2.01820 0.00000 0.00000 -0.00012 -0.00012 -2.01832 D76 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D77 0.08219 -0.00009 0.00000 -0.06714 -0.06713 0.01505 D78 -2.00419 -0.00016 0.00000 -0.06487 -0.06477 -2.06897 D79 2.16415 -0.00022 0.00000 -0.06458 -0.06467 2.09948 D80 -0.08217 0.00009 0.00000 0.06707 0.06706 -0.01511 D81 2.00421 0.00016 0.00000 0.06478 0.06469 2.06890 D82 -2.16413 0.00022 0.00000 0.06451 0.06460 -2.09953 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178896 0.001800 NO RMS Displacement 0.023917 0.001200 NO Predicted change in Energy=-9.489009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298107 -0.225432 0.065348 2 6 0 0.052137 -0.886345 -1.098245 3 6 0 0.052060 1.846727 -1.098556 4 6 0 -0.298131 1.186058 0.065205 5 1 0 -0.782479 -0.765601 0.875395 6 1 0 -0.782520 1.726379 0.875140 7 6 0 -1.735626 -0.211029 -2.394528 8 1 0 -1.379133 -0.862422 -3.179881 9 6 0 -1.735531 1.171282 -2.394648 10 1 0 -1.379049 1.822435 -3.180210 11 1 0 -0.085100 2.925443 -1.155301 12 1 0 -0.085038 -1.965070 -1.154787 13 6 0 1.087382 1.259223 -2.035639 14 1 0 0.946380 1.652449 -3.051409 15 1 0 2.076139 1.619459 -1.719509 16 6 0 1.087363 -0.299003 -2.035523 17 1 0 0.946247 -0.692382 -3.051219 18 1 0 2.076152 -0.659209 -1.719456 19 8 0 -2.842714 -0.669293 -1.690954 20 8 0 -2.842647 1.629790 -1.691234 21 6 0 -3.544716 0.480332 -1.229782 22 1 0 -3.575484 0.480456 -0.133157 23 1 0 -4.567220 0.480313 -1.637693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383266 0.000000 3 C 2.402318 2.733072 0.000000 4 C 1.411490 2.402324 1.383278 0.000000 5 H 1.087463 2.146257 3.378934 2.167942 0.000000 6 H 2.167945 3.378938 2.146272 1.087462 2.491979 7 C 2.849150 2.309219 3.018232 3.173095 3.450860 8 H 3.479350 2.526323 3.704013 3.986906 4.100077 9 C 3.173102 3.018318 2.309018 2.849073 3.918291 10 H 3.986959 3.704100 2.526251 3.479379 4.847861 11 H 3.385760 3.814684 1.088881 2.135527 4.270113 12 H 2.135525 1.088880 3.814675 3.385763 2.459022 13 C 2.921973 2.560059 1.514984 2.517646 4.008792 14 H 3.845694 3.325657 2.156661 3.388157 4.925009 15 H 3.496624 3.280489 2.129349 3.001699 4.538031 16 C 2.517658 1.514977 2.560062 2.921996 3.491056 17 H 3.388133 2.156655 3.325588 3.845662 4.290938 18 H 3.001799 2.129350 3.280576 3.496748 3.862168 19 O 3.123560 2.962866 3.880851 3.605735 3.292414 20 O 3.605844 3.881023 2.962712 3.123546 4.070599 21 C 3.565940 3.849994 3.849812 3.565859 3.689725 22 H 3.358404 3.994893 3.994717 3.358313 3.220359 23 H 4.650134 4.847392 4.847216 4.650060 4.710858 6 7 8 9 10 6 H 0.000000 7 C 3.918250 0.000000 8 H 4.847785 1.080823 0.000000 9 C 3.450779 1.382311 2.208973 0.000000 10 H 4.100114 2.208941 2.684857 1.080827 0.000000 11 H 2.459032 3.754648 4.485684 2.708688 2.644086 12 H 4.270114 2.708885 2.644148 3.754742 4.485754 13 C 3.491045 3.203095 3.448820 2.847009 2.776785 14 H 4.290961 3.331247 3.427695 2.802768 2.335189 15 H 3.862067 4.282043 4.497924 3.896858 3.756750 16 C 4.008814 2.847085 2.776796 3.203037 3.448767 17 H 4.924970 2.802746 2.335136 3.331106 3.427528 18 H 4.538167 3.896953 3.756745 4.281999 4.497864 19 O 4.070440 1.389484 2.096729 2.260255 3.250985 20 O 3.292374 2.260251 3.251009 1.389506 2.096731 21 C 3.689587 2.259960 3.208679 2.259972 3.208663 22 H 3.220191 2.996168 3.988709 2.996165 3.988705 23 H 4.710729 3.011424 3.787503 3.011458 3.787490 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542108 0.000000 14 H 2.505931 4.212771 1.098316 0.000000 15 H 2.587446 4.223557 1.098794 1.746826 0.000000 16 C 3.542106 2.219459 1.558226 2.204556 2.181293 17 H 4.212700 2.505940 2.204560 2.344832 2.897364 18 H 4.223626 2.587443 2.181289 2.897283 2.278668 19 O 4.562180 3.093750 4.391314 4.647425 5.425340 20 O 3.093543 4.562368 3.962457 4.025831 4.918878 21 C 4.237105 4.237333 4.765753 4.986194 5.755992 22 H 4.382410 4.382640 5.095903 5.507905 5.979521 23 H 5.128427 5.128650 5.721852 5.811393 6.740813 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098795 1.746820 0.000000 19 O 3.962493 4.025801 4.918959 0.000000 20 O 4.391328 4.647339 5.425394 2.299083 0.000000 21 C 4.765788 4.986145 5.756083 1.423772 1.423759 22 H 5.095949 5.507875 5.979646 2.070170 2.070175 23 H 5.721880 5.811333 6.740890 2.073247 2.073238 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100867 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795426 -0.705846 1.472172 2 6 0 1.092073 -1.366553 0.293660 3 6 0 1.091862 1.366519 0.293799 4 6 0 0.795333 0.705644 1.472261 5 1 0 0.348662 -1.246170 2.303452 6 1 0 0.348499 1.245809 2.303606 7 6 0 -0.753177 -0.691121 -0.919327 8 1 0 -0.432975 -1.342369 -1.720280 9 6 0 -0.753150 0.691190 -0.919225 10 1 0 -0.433025 1.342488 -1.720174 11 1 0 0.952201 2.445237 0.243568 12 1 0 0.952503 -2.445276 0.243279 13 6 0 2.083234 0.779220 -0.689784 14 1 0 1.895870 1.172603 -1.697972 15 1 0 3.085407 1.139456 -0.419183 16 6 0 2.083289 -0.779006 -0.689923 17 1 0 1.895849 -1.172229 -1.698159 18 1 0 3.085525 -1.139213 -0.419503 19 8 0 -1.826881 -1.149556 -0.165893 20 8 0 -1.826930 1.149528 -0.165800 21 6 0 -2.507090 -0.000041 0.327115 22 1 0 -2.487633 -0.000096 1.423999 23 1 0 -3.547193 -0.000047 -0.033569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294090 1.0021338 0.9342851 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8481851763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000065 -0.002198 -0.000017 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276797 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113970 -0.000065871 -0.000097085 2 6 0.000052202 -0.000023826 0.000088233 3 6 0.000055069 0.000022696 0.000092855 4 6 0.000114213 0.000067223 -0.000100654 5 1 -0.000005272 -0.000016001 -0.000026569 6 1 -0.000005590 0.000015977 -0.000026634 7 6 -0.000088649 0.000197802 -0.000085011 8 1 0.000047678 -0.000072265 0.000104138 9 6 -0.000096658 -0.000197846 -0.000090046 10 1 0.000048771 0.000072673 0.000105424 11 1 -0.000003178 -0.000012920 -0.000034963 12 1 -0.000002114 0.000012615 -0.000034180 13 6 -0.000070566 -0.000079790 -0.000036200 14 1 0.000024889 -0.000015224 0.000009686 15 1 -0.000041810 -0.000015375 0.000016597 16 6 -0.000067640 0.000079867 -0.000035842 17 1 0.000024674 0.000015234 0.000009677 18 1 -0.000042015 0.000015372 0.000016277 19 8 0.000052374 0.000159799 0.000187847 20 8 0.000057512 -0.000158822 0.000188075 21 6 -0.000012623 -0.000001116 0.000305809 22 1 -0.000162915 -0.000000053 -0.000376578 23 1 0.000007676 -0.000000149 -0.000180855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376578 RMS 0.000099557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371462 RMS 0.000069811 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19002 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35272 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41534 0.41727 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56187 -0.56183 -0.17440 0.17436 0.15274 D67 R13 D33 D3 D20 1 -0.15272 0.12458 -0.11759 0.11759 -0.11189 RFO step: Lambda0=2.242033004D-07 Lambda=-1.56360357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939004 RMS(Int)= 0.00175643 Iteration 2 RMS(Cart)= 0.00211796 RMS(Int)= 0.00049777 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00008 0.00000 2.61400 R2 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 4.36379 0.00002 0.00000 -0.00444 -0.00447 4.35932 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R6 2.86289 -0.00005 0.00000 -0.00009 0.00003 2.86292 R7 2.61402 -0.00015 0.00000 -0.00008 -0.00016 2.61385 R8 4.36341 0.00002 0.00000 -0.00160 -0.00164 4.36177 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86290 -0.00005 0.00000 -0.00019 -0.00008 2.86283 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R12 2.04246 -0.00002 0.00000 0.00058 0.00058 2.04304 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62574 0.00005 0.00000 0.00020 0.00024 2.62598 R15 2.04247 -0.00002 0.00000 0.00052 0.00052 2.04299 R16 2.62579 0.00005 0.00000 -0.00015 -0.00012 2.62567 R17 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R18 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R21 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R22 2.69054 -0.00012 0.00000 -0.00282 -0.00290 2.68764 R23 2.69052 -0.00011 0.00000 -0.00262 -0.00271 2.68781 R24 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 R25 2.08034 0.00006 0.00000 0.00401 0.00401 2.08435 A1 2.06884 0.00000 0.00000 -0.00025 -0.00017 2.06868 A2 2.09676 -0.00003 0.00000 0.00043 0.00039 2.09715 A3 2.09069 0.00002 0.00000 0.00050 0.00044 2.09114 A4 1.70768 0.00006 0.00000 -0.00264 -0.00252 1.70515 A5 2.07729 0.00002 0.00000 -0.00014 -0.00024 2.07705 A6 2.10390 -0.00002 0.00000 0.00052 0.00049 2.10439 A7 1.73456 0.00000 0.00000 0.00168 0.00171 1.73628 A8 1.63920 -0.00007 0.00000 0.00247 0.00230 1.64150 A9 2.02421 0.00000 0.00000 -0.00096 -0.00081 2.02339 A10 1.70776 0.00006 0.00000 -0.00329 -0.00317 1.70459 A11 2.07728 0.00002 0.00000 -0.00004 -0.00014 2.07714 A12 2.10386 -0.00002 0.00000 0.00085 0.00081 2.10467 A13 1.73455 0.00000 0.00000 0.00171 0.00174 1.73629 A14 1.63928 -0.00007 0.00000 0.00188 0.00171 1.64099 A15 2.02420 0.00000 0.00000 -0.00087 -0.00072 2.02347 A16 2.06882 0.00000 0.00000 -0.00007 0.00001 2.06883 A17 2.09070 0.00002 0.00000 0.00045 0.00040 2.09110 A18 2.09677 -0.00003 0.00000 0.00036 0.00032 2.09709 A19 1.54708 -0.00014 0.00000 -0.00053 -0.00064 1.54644 A20 1.86757 0.00000 0.00000 0.00046 0.00048 1.86805 A21 1.80920 0.00018 0.00000 -0.00674 -0.00621 1.80298 A22 2.21755 0.00009 0.00000 0.00059 0.00083 2.21838 A23 2.01746 -0.00004 0.00000 0.00392 0.00438 2.02185 A24 1.90700 -0.00006 0.00000 -0.00084 -0.00172 1.90528 A25 1.86767 0.00000 0.00000 -0.00026 -0.00024 1.86743 A26 1.54719 -0.00014 0.00000 -0.00145 -0.00156 1.54563 A27 1.80921 0.00017 0.00000 -0.00685 -0.00632 1.80289 A28 2.21748 0.00009 0.00000 0.00110 0.00134 2.21882 A29 1.90697 -0.00006 0.00000 -0.00060 -0.00150 1.90548 A30 2.01743 -0.00004 0.00000 0.00419 0.00465 2.02208 A31 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A32 1.88584 -0.00003 0.00000 0.00008 0.00010 1.88593 A33 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96894 A34 1.83820 0.00001 0.00000 -0.00013 -0.00014 1.83806 A35 1.93702 -0.00001 0.00000 -0.00003 0.00001 1.93703 A36 1.90481 0.00000 0.00000 0.00028 0.00027 1.90508 A37 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A38 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A39 1.88585 -0.00003 0.00000 -0.00001 0.00000 1.88585 A40 1.93703 -0.00001 0.00000 -0.00008 -0.00004 1.93699 A41 1.90480 0.00000 0.00000 0.00033 0.00032 1.90512 A42 1.83819 0.00001 0.00000 -0.00004 -0.00005 1.83814 A43 1.86561 0.00011 0.00000 0.00172 -0.00170 1.86390 A44 1.86561 0.00011 0.00000 0.00168 -0.00176 1.86385 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91527 0.00006 0.00000 -0.00189 -0.00118 1.91408 A47 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A48 1.91529 0.00006 0.00000 -0.00208 -0.00137 1.91392 A49 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14724 0.00004 0.00000 -0.00198 -0.00184 -1.14908 D2 -2.98585 0.00000 0.00000 -0.00230 -0.00224 -2.98809 D3 0.58566 0.00000 0.00000 -0.00057 -0.00056 0.58510 D4 1.74687 0.00003 0.00000 0.00116 0.00125 1.74811 D5 -0.09174 -0.00001 0.00000 0.00083 0.00084 -0.09090 D6 -2.80342 -0.00002 0.00000 0.00256 0.00252 -2.80090 D7 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D8 2.89499 -0.00002 0.00000 0.00311 0.00306 2.89805 D9 -2.89496 0.00002 0.00000 -0.00337 -0.00332 -2.89828 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04697 0.00001 0.00000 0.00171 0.00177 -3.04520 D12 0.99276 -0.00003 0.00000 0.00117 0.00102 0.99378 D13 -1.02180 -0.00005 0.00000 0.00499 0.00556 -1.01624 D14 -0.93037 0.00004 0.00000 0.00127 0.00126 -0.92911 D15 3.10936 0.00000 0.00000 0.00074 0.00051 3.10987 D16 1.09479 -0.00002 0.00000 0.00455 0.00506 1.09985 D17 1.11430 0.00003 0.00000 0.00110 0.00122 1.11552 D18 -1.12916 -0.00001 0.00000 0.00057 0.00047 -1.12869 D19 3.13946 -0.00003 0.00000 0.00439 0.00502 -3.13871 D20 -0.55480 0.00000 0.00000 0.00006 0.00009 -0.55471 D21 -2.73070 -0.00001 0.00000 0.00032 0.00032 -2.73039 D22 1.55252 -0.00001 0.00000 0.00048 0.00047 1.55299 D23 1.21657 0.00003 0.00000 -0.00143 -0.00136 1.21521 D24 -0.95933 0.00002 0.00000 -0.00117 -0.00114 -0.96047 D25 -2.95929 0.00001 0.00000 -0.00101 -0.00099 -2.96027 D26 3.00424 -0.00001 0.00000 0.00156 0.00160 3.00584 D27 0.82834 -0.00002 0.00000 0.00182 0.00182 0.83016 D28 -1.17162 -0.00002 0.00000 0.00198 0.00198 -1.16964 D29 1.14727 -0.00004 0.00000 0.00182 0.00167 1.14894 D30 -1.74681 -0.00003 0.00000 -0.00157 -0.00166 -1.74847 D31 2.98590 0.00000 0.00000 0.00181 0.00175 2.98765 D32 0.09183 0.00001 0.00000 -0.00158 -0.00159 0.09024 D33 -0.58576 0.00000 0.00000 0.00143 0.00142 -0.58434 D34 2.80335 0.00002 0.00000 -0.00196 -0.00192 2.80143 D35 -0.99269 0.00003 0.00000 -0.00181 -0.00165 -0.99434 D36 3.04705 -0.00001 0.00000 -0.00239 -0.00245 3.04460 D37 1.02189 0.00005 0.00000 -0.00571 -0.00628 1.01561 D38 -3.10929 0.00000 0.00000 -0.00130 -0.00108 -3.11037 D39 0.93045 -0.00004 0.00000 -0.00188 -0.00188 0.92857 D40 -1.09471 0.00002 0.00000 -0.00520 -0.00571 -1.10042 D41 1.12922 0.00001 0.00000 -0.00110 -0.00100 1.12822 D42 -1.11422 -0.00003 0.00000 -0.00168 -0.00180 -1.11602 D43 -3.13938 0.00003 0.00000 -0.00500 -0.00563 3.13817 D44 2.73088 0.00001 0.00000 -0.00189 -0.00189 2.72899 D45 -1.55233 0.00001 0.00000 -0.00212 -0.00211 -1.55444 D46 0.55500 0.00000 0.00000 -0.00170 -0.00173 0.55327 D47 0.95937 -0.00002 0.00000 0.00066 0.00063 0.96000 D48 2.95934 -0.00002 0.00000 0.00043 0.00041 2.95975 D49 -1.21652 -0.00003 0.00000 0.00085 0.00079 -1.21573 D50 -0.82831 0.00002 0.00000 -0.00208 -0.00208 -0.83040 D51 1.17166 0.00002 0.00000 -0.00230 -0.00230 1.16935 D52 -3.00420 0.00001 0.00000 -0.00188 -0.00192 -3.00612 D53 -0.00004 0.00000 0.00000 0.00037 0.00037 0.00033 D54 1.77214 -0.00014 0.00000 -0.00127 -0.00129 1.77086 D55 -1.94824 -0.00018 0.00000 0.00871 0.00849 -1.93974 D56 -1.77204 0.00014 0.00000 0.00043 0.00044 -1.77159 D57 0.00015 0.00000 0.00000 -0.00121 -0.00121 -0.00106 D58 2.56296 -0.00003 0.00000 0.00877 0.00857 2.57152 D59 1.94810 0.00018 0.00000 -0.00760 -0.00738 1.94073 D60 -2.56289 0.00003 0.00000 -0.00924 -0.00904 -2.57193 D61 -0.00009 0.00000 0.00000 0.00074 0.00074 0.00065 D62 1.97703 0.00013 0.00000 0.08236 0.08220 2.05923 D63 -2.64590 0.00005 0.00000 0.07949 0.07957 -2.56633 D64 -0.00936 0.00006 0.00000 0.08549 0.08539 0.07604 D65 -1.97699 -0.00013 0.00000 -0.08277 -0.08260 -2.05959 D66 0.00950 -0.00007 0.00000 -0.08667 -0.08656 -0.07706 D67 2.64582 -0.00005 0.00000 -0.07886 -0.07894 2.56688 D68 -0.00011 0.00000 0.00000 0.00095 0.00095 0.00084 D69 2.16840 0.00003 0.00000 0.00063 0.00064 2.16905 D70 -2.09658 0.00002 0.00000 0.00073 0.00075 -2.09583 D71 -2.16862 -0.00003 0.00000 0.00124 0.00123 -2.16739 D72 -0.00010 0.00000 0.00000 0.00092 0.00092 0.00082 D73 2.01810 0.00000 0.00000 0.00102 0.00103 2.01913 D74 2.09635 -0.00002 0.00000 0.00125 0.00123 2.09758 D75 -2.01832 0.00000 0.00000 0.00094 0.00093 -2.01739 D76 -0.00012 0.00000 0.00000 0.00104 0.00104 0.00092 D77 0.01505 -0.00010 0.00000 -0.13751 -0.13742 -0.12236 D78 -2.06897 -0.00016 0.00000 -0.13424 -0.13382 -2.20278 D79 2.09948 -0.00019 0.00000 -0.13352 -0.13390 1.96557 D80 -0.01511 0.00011 0.00000 0.13795 0.13786 0.12275 D81 2.06890 0.00016 0.00000 0.13480 0.13438 2.20328 D82 -2.09953 0.00019 0.00000 0.13396 0.13434 -1.96519 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300662 0.001800 NO RMS Displacement 0.039276 0.001200 NO Predicted change in Energy=-8.997448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269159 -0.225177 0.072156 2 6 0 0.066507 -0.885947 -1.095807 3 6 0 0.067447 1.846700 -1.095762 4 6 0 -0.268782 1.186120 0.072058 5 1 0 -0.740925 -0.765562 0.889223 6 1 0 -0.740276 1.726835 0.889070 7 6 0 -1.739352 -0.210978 -2.362637 8 1 0 -1.394944 -0.863166 -3.153130 9 6 0 -1.739773 1.171324 -2.362795 10 1 0 -1.395049 1.823907 -3.152785 11 1 0 -0.068602 2.925725 -1.150080 12 1 0 -0.069728 -1.964966 -1.149875 13 6 0 1.089651 1.259027 -2.046967 14 1 0 0.934308 1.652069 -3.060764 15 1 0 2.082620 1.619550 -1.744982 16 6 0 1.089589 -0.298885 -2.046524 17 1 0 0.935041 -0.692447 -3.060235 18 1 0 2.082226 -0.659356 -1.743430 19 8 0 -2.830319 -0.667408 -1.632926 20 8 0 -2.830336 1.627459 -1.632613 21 6 0 -3.581300 0.479913 -1.255512 22 1 0 -3.734587 0.479857 -0.170566 23 1 0 -4.553890 0.479966 -1.775758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383267 0.000000 3 C 2.402085 2.732647 0.000000 4 C 1.411297 2.402038 1.383192 0.000000 5 H 1.087279 2.146341 3.378985 2.167888 0.000000 6 H 2.167868 3.378945 2.146239 1.087285 2.492397 7 C 2.844273 2.306852 3.017206 3.168942 3.446594 8 H 3.475183 2.523675 3.703339 3.983673 4.096081 9 C 3.168897 3.016666 2.308148 2.844739 3.914695 10 H 3.983293 3.702785 2.524036 3.474890 4.844693 11 H 3.385598 3.814452 1.088924 2.135397 4.270407 12 H 2.135415 1.088928 3.814517 3.385570 2.459064 13 C 2.922312 2.559774 1.514943 2.518118 4.008887 14 H 3.845462 3.325005 2.156516 3.388083 4.924809 15 H 3.497981 3.280801 2.129321 3.003096 4.538744 16 C 2.518022 1.514993 2.559737 2.922122 3.491014 17 H 3.388261 2.156565 3.325529 3.845707 4.290970 18 H 3.002311 2.129291 3.280111 3.497000 3.861647 19 O 3.108443 2.954295 3.873801 3.592215 3.276650 20 O 3.591397 3.872606 2.955236 3.108415 4.056087 21 C 3.637325 3.898407 3.899612 3.637849 3.770785 22 H 3.544740 4.143647 4.144841 3.545346 3.411192 23 H 4.719210 4.865812 4.866941 4.719665 4.815825 6 7 8 9 10 6 H 0.000000 7 C 3.914955 0.000000 8 H 4.845212 1.081131 0.000000 9 C 3.447059 1.382302 2.209680 0.000000 10 H 4.095698 2.209895 2.687073 1.081104 0.000000 11 H 2.458987 3.755077 4.486322 2.709504 2.642781 12 H 4.270401 2.708303 2.642572 3.754536 4.485943 13 C 3.491101 3.203719 3.449712 2.848347 2.777707 14 H 4.290805 3.332683 3.429337 2.805171 2.337498 15 H 3.862445 4.282499 4.498912 3.897857 3.757373 16 C 4.008698 2.847905 2.777750 3.204190 3.450143 17 H 4.925101 2.805500 2.338078 3.333871 3.430732 18 H 4.537673 3.897296 3.757593 4.282835 4.499369 19 O 4.057234 1.389610 2.099914 2.258968 3.252172 20 O 3.276754 2.258989 3.252005 1.389443 2.099897 21 C 3.771666 2.257394 3.191389 2.257287 3.191498 22 H 3.412284 3.043582 4.021607 3.043563 4.021634 23 H 4.816602 2.956934 3.698661 2.956661 3.698738 11 12 13 14 15 11 H 0.000000 12 H 4.890691 0.000000 13 C 2.218972 3.541619 0.000000 14 H 2.505742 4.212188 1.098362 0.000000 15 H 2.586070 4.223210 1.098708 1.746700 0.000000 16 C 3.541627 2.218969 1.557911 2.204317 2.181153 17 H 4.212738 2.505662 2.204284 2.344516 2.896921 18 H 4.222669 2.586084 2.181177 2.897546 2.278906 19 O 4.557503 3.088342 4.387340 4.646624 5.420305 20 O 3.089581 4.556261 3.959006 4.026508 4.914248 21 C 4.281607 4.280155 4.801166 5.002359 5.798132 22 H 4.514550 4.513025 5.234621 5.614793 6.133317 23 H 5.146943 5.145594 5.703512 5.757203 6.733711 16 17 18 19 20 16 C 0.000000 17 H 1.098356 0.000000 18 H 1.098696 1.746741 0.000000 19 O 3.958858 4.026882 4.913794 0.000000 20 O 4.387247 4.647380 5.419877 2.294868 0.000000 21 C 4.800982 5.002878 5.797544 1.422238 1.422326 22 H 5.234341 5.615150 6.132456 2.066982 2.066940 23 H 5.703401 5.757847 6.733286 2.075468 2.075541 21 22 23 21 C 0.000000 22 H 1.095721 0.000000 23 H 1.102991 1.802193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810382 -0.704999 1.470921 2 6 0 1.099002 -1.366217 0.290703 3 6 0 1.100392 1.366430 0.289782 4 6 0 0.810986 0.706298 1.470328 5 1 0 0.371551 -1.245028 2.306369 6 1 0 0.372603 1.247369 2.305344 7 6 0 -0.755922 -0.691348 -0.903187 8 1 0 -0.443483 -1.343861 -1.706589 9 6 0 -0.756123 0.690953 -0.903798 10 1 0 -0.443132 1.343213 -1.707153 11 1 0 0.962459 2.445461 0.240577 12 1 0 0.960539 -2.445229 0.242487 13 6 0 2.083676 0.778259 -0.701307 14 1 0 1.888013 1.170991 -1.708222 15 1 0 3.087978 1.138706 -0.439363 16 6 0 2.083376 -0.779652 -0.700334 17 1 0 1.888382 -1.173524 -1.706926 18 1 0 3.087271 -1.140200 -0.437022 19 8 0 -1.816936 -1.147342 -0.130313 20 8 0 -1.816564 1.147526 -0.130778 21 6 0 -2.552048 0.000238 0.276417 22 1 0 -2.661862 0.000571 1.366622 23 1 0 -3.544650 0.000291 -0.204552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399398 0.9975108 0.9284180 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648912297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 -0.000519 0.000093 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424105 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106355 -0.000191164 -0.000149834 2 6 0.000030797 -0.000045292 0.000156155 3 6 0.000007057 0.000054168 0.000127585 4 6 0.000109665 0.000183713 -0.000124772 5 1 -0.000135591 0.000004614 -0.000062210 6 1 -0.000132628 -0.000004063 -0.000061531 7 6 0.000088338 -0.000041724 -0.000606870 8 1 0.000198464 0.000015944 0.000086570 9 6 0.000156740 0.000039613 -0.000573141 10 1 0.000189377 -0.000018770 0.000076765 11 1 -0.000031129 -0.000011537 -0.000009313 12 1 -0.000040917 0.000013825 -0.000015844 13 6 -0.000195771 -0.000072985 -0.000065265 14 1 -0.000008641 -0.000021484 0.000005993 15 1 -0.000006809 0.000024072 0.000032660 16 6 -0.000217249 0.000070419 -0.000067521 17 1 -0.000007563 0.000021325 0.000005613 18 1 -0.000004665 -0.000023837 0.000033820 19 8 -0.000154701 -0.000474124 0.000788699 20 8 -0.000205573 0.000464224 0.000786434 21 6 -0.000054748 0.000012882 0.000167345 22 1 0.000088239 -0.000001924 -0.000217301 23 1 0.000220954 0.000002104 -0.000314038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788699 RMS 0.000213215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453410 RMS 0.000106616 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18992 Eigenvalues --- 0.23391 0.25508 0.25891 0.25957 0.28656 Eigenvalues --- 0.29609 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32033 0.32719 0.33947 0.35272 0.35273 Eigenvalues --- 0.35972 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41531 0.41666 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56174 0.56174 0.17478 -0.17477 -0.15238 D67 R13 D33 D3 D20 1 0.15231 -0.12434 0.11765 -0.11763 0.11193 RFO step: Lambda0=5.369562812D-09 Lambda=-4.50292183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05901877 RMS(Int)= 0.03256823 Iteration 2 RMS(Cart)= 0.04411336 RMS(Int)= 0.00456017 Iteration 3 RMS(Cart)= 0.00270671 RMS(Int)= 0.00386976 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00386976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00017 0.00000 -0.00187 -0.00232 2.61167 R2 2.66696 0.00019 0.00000 -0.00036 -0.00132 2.66564 R3 2.05466 0.00001 0.00000 -0.00079 -0.00079 2.05387 R4 4.35932 -0.00028 0.00000 -0.00938 -0.00978 4.34954 R5 2.05778 -0.00001 0.00000 0.00009 0.00009 2.05787 R6 2.86292 -0.00010 0.00000 -0.00125 -0.00037 2.86255 R7 2.61385 -0.00015 0.00000 -0.00053 -0.00100 2.61286 R8 4.36177 -0.00028 0.00000 -0.03147 -0.03184 4.32992 R9 2.05777 -0.00001 0.00000 0.00017 0.00017 2.05794 R10 2.86283 -0.00009 0.00000 -0.00037 0.00052 2.86335 R11 2.05467 0.00001 0.00000 -0.00089 -0.00089 2.05378 R12 2.04304 -0.00001 0.00000 0.00105 0.00105 2.04409 R13 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R14 2.62598 0.00042 0.00000 0.00568 0.00582 2.63180 R15 2.04299 -0.00001 0.00000 0.00153 0.00153 2.04452 R16 2.62567 0.00045 0.00000 0.00862 0.00900 2.63466 R17 2.07560 -0.00001 0.00000 0.00013 0.00013 2.07574 R18 2.07626 0.00001 0.00000 0.00002 0.00002 2.07628 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R20 2.07559 -0.00001 0.00000 0.00023 0.00023 2.07582 R21 2.07623 0.00001 0.00000 0.00023 0.00023 2.07647 R22 2.68764 0.00008 0.00000 -0.00412 -0.00486 2.68278 R23 2.68781 0.00006 0.00000 -0.00579 -0.00635 2.68146 R24 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R25 2.08435 -0.00005 0.00000 0.00944 0.00944 2.09379 A1 2.06868 0.00002 0.00000 0.00060 0.00123 2.06991 A2 2.09715 -0.00003 0.00000 -0.00035 -0.00065 2.09651 A3 2.09114 0.00001 0.00000 -0.00071 -0.00113 2.09001 A4 1.70515 -0.00004 0.00000 -0.01388 -0.01307 1.69208 A5 2.07705 0.00001 0.00000 -0.00038 -0.00112 2.07593 A6 2.10439 0.00000 0.00000 0.00436 0.00400 2.10839 A7 1.73628 -0.00001 0.00000 0.00060 0.00089 1.73717 A8 1.64150 -0.00005 0.00000 0.00399 0.00275 1.64425 A9 2.02339 0.00003 0.00000 0.00013 0.00123 2.02463 A10 1.70459 -0.00004 0.00000 -0.00884 -0.00804 1.69656 A11 2.07714 0.00001 0.00000 -0.00116 -0.00186 2.07528 A12 2.10467 -0.00001 0.00000 0.00192 0.00158 2.10625 A13 1.73629 0.00000 0.00000 0.00078 0.00106 1.73735 A14 1.64099 -0.00005 0.00000 0.00829 0.00705 1.64804 A15 2.02347 0.00004 0.00000 -0.00068 0.00042 2.02390 A16 2.06883 0.00001 0.00000 -0.00080 -0.00018 2.06865 A17 2.09110 0.00001 0.00000 -0.00034 -0.00076 2.09034 A18 2.09709 -0.00003 0.00000 0.00020 -0.00010 2.09699 A19 1.54644 -0.00002 0.00000 -0.00573 -0.00619 1.54025 A20 1.86805 0.00001 0.00000 -0.00185 -0.00155 1.86650 A21 1.80298 -0.00019 0.00000 -0.03102 -0.02665 1.77634 A22 2.21838 -0.00001 0.00000 0.00585 0.00720 2.22558 A23 2.02185 0.00005 0.00000 0.01942 0.02291 2.04475 A24 1.90528 0.00006 0.00000 -0.00431 -0.01144 1.89384 A25 1.86743 0.00001 0.00000 0.00384 0.00408 1.87151 A26 1.54563 -0.00002 0.00000 0.00179 0.00127 1.54691 A27 1.80289 -0.00018 0.00000 -0.02991 -0.02543 1.77745 A28 2.21882 -0.00001 0.00000 0.00177 0.00319 2.22201 A29 1.90548 0.00005 0.00000 -0.00628 -0.01317 1.89230 A30 2.02208 0.00006 0.00000 0.01721 0.02081 2.04290 A31 1.92335 0.00000 0.00000 -0.00109 -0.00101 1.92234 A32 1.88593 -0.00004 0.00000 0.00038 0.00046 1.88639 A33 1.96894 0.00003 0.00000 -0.00019 -0.00047 1.96847 A34 1.83806 0.00001 0.00000 0.00033 0.00029 1.83835 A35 1.93703 -0.00001 0.00000 -0.00035 -0.00010 1.93693 A36 1.90508 0.00000 0.00000 0.00101 0.00092 1.90600 A37 1.96894 0.00004 0.00000 -0.00013 -0.00043 1.96851 A38 1.92336 0.00000 0.00000 -0.00112 -0.00103 1.92233 A39 1.88585 -0.00004 0.00000 0.00107 0.00116 1.88701 A40 1.93699 -0.00001 0.00000 -0.00001 0.00025 1.93724 A41 1.90512 0.00000 0.00000 0.00059 0.00050 1.90563 A42 1.83814 0.00002 0.00000 -0.00036 -0.00040 1.83774 A43 1.86390 -0.00027 0.00000 -0.01896 -0.04507 1.81883 A44 1.86385 -0.00027 0.00000 -0.01843 -0.04408 1.81977 A45 1.87728 0.00041 0.00000 -0.00747 -0.02889 1.84839 A46 1.91408 -0.00014 0.00000 -0.00678 -0.00078 1.91330 A47 1.91822 -0.00017 0.00000 0.00552 0.01004 1.92825 A48 1.91392 -0.00014 0.00000 -0.00515 0.00084 1.91476 A49 1.91821 -0.00018 0.00000 0.00555 0.01006 1.92827 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 D1 -1.14908 -0.00001 0.00000 -0.00586 -0.00472 -1.15380 D2 -2.98809 0.00002 0.00000 0.00204 0.00250 -2.98558 D3 0.58510 -0.00009 0.00000 -0.00873 -0.00869 0.57641 D4 1.74811 -0.00005 0.00000 -0.00810 -0.00736 1.74076 D5 -0.09090 -0.00003 0.00000 -0.00020 -0.00013 -0.09103 D6 -2.80090 -0.00013 0.00000 -0.01097 -0.01133 -2.81222 D7 -0.00022 0.00000 0.00000 0.00228 0.00227 0.00205 D8 2.89805 -0.00005 0.00000 -0.00202 -0.00239 2.89566 D9 -2.89828 0.00005 0.00000 0.00446 0.00483 -2.89344 D10 0.00000 0.00000 0.00000 0.00016 0.00017 0.00016 D11 -3.04520 -0.00002 0.00000 0.01093 0.01110 -3.03410 D12 0.99378 0.00000 0.00000 0.00722 0.00603 0.99982 D13 -1.01624 0.00002 0.00000 0.02674 0.03101 -0.98523 D14 -0.92911 -0.00002 0.00000 0.00684 0.00658 -0.92253 D15 3.10987 -0.00001 0.00000 0.00313 0.00152 3.11139 D16 1.09985 0.00001 0.00000 0.02265 0.02649 1.12634 D17 1.11552 0.00000 0.00000 0.00797 0.00862 1.12414 D18 -1.12869 0.00002 0.00000 0.00426 0.00355 -1.12514 D19 -3.13871 0.00004 0.00000 0.02378 0.02853 -3.11018 D20 -0.55471 0.00008 0.00000 0.01089 0.01113 -0.54358 D21 -2.73039 0.00007 0.00000 0.01186 0.01191 -2.71847 D22 1.55299 0.00007 0.00000 0.01228 0.01229 1.56528 D23 1.21521 0.00001 0.00000 -0.00215 -0.00181 1.21340 D24 -0.96047 -0.00001 0.00000 -0.00119 -0.00103 -0.96150 D25 -2.96027 0.00000 0.00000 -0.00076 -0.00065 -2.96093 D26 3.00584 -0.00002 0.00000 0.00060 0.00084 3.00667 D27 0.83016 -0.00003 0.00000 0.00157 0.00162 0.83178 D28 -1.16964 -0.00003 0.00000 0.00199 0.00199 -1.16765 D29 1.14894 0.00001 0.00000 0.00674 0.00563 1.15457 D30 -1.74847 0.00005 0.00000 0.01112 0.01040 -1.73807 D31 2.98765 -0.00001 0.00000 0.00191 0.00144 2.98909 D32 0.09024 0.00003 0.00000 0.00629 0.00622 0.09646 D33 -0.58434 0.00009 0.00000 0.00196 0.00191 -0.58244 D34 2.80143 0.00013 0.00000 0.00635 0.00669 2.80811 D35 -0.99434 0.00000 0.00000 -0.00258 -0.00139 -0.99573 D36 3.04460 0.00002 0.00000 -0.00594 -0.00615 3.03844 D37 1.01561 -0.00002 0.00000 -0.02149 -0.02569 0.98991 D38 -3.11037 0.00000 0.00000 0.00088 0.00249 -3.10788 D39 0.92857 0.00002 0.00000 -0.00249 -0.00227 0.92630 D40 -1.10042 -0.00002 0.00000 -0.01804 -0.02181 -1.12223 D41 1.12822 -0.00002 0.00000 -0.00041 0.00028 1.12850 D42 -1.11602 0.00000 0.00000 -0.00377 -0.00448 -1.12051 D43 3.13817 -0.00004 0.00000 -0.01932 -0.02402 3.11415 D44 2.72899 -0.00007 0.00000 -0.00056 -0.00060 2.72839 D45 -1.55444 -0.00007 0.00000 -0.00053 -0.00053 -1.55497 D46 0.55327 -0.00008 0.00000 0.00088 0.00065 0.55392 D47 0.96000 0.00001 0.00000 0.00437 0.00421 0.96420 D48 2.95975 0.00001 0.00000 0.00440 0.00428 2.96402 D49 -1.21573 0.00000 0.00000 0.00581 0.00545 -1.21027 D50 -0.83040 0.00003 0.00000 -0.00064 -0.00070 -0.83110 D51 1.16935 0.00002 0.00000 -0.00062 -0.00063 1.16873 D52 -3.00612 0.00001 0.00000 0.00079 0.00055 -3.00557 D53 0.00033 0.00000 0.00000 -0.00270 -0.00270 -0.00237 D54 1.77086 -0.00002 0.00000 0.00372 0.00393 1.77479 D55 -1.93974 0.00019 0.00000 0.03287 0.03056 -1.90918 D56 -1.77159 0.00002 0.00000 0.00378 0.00355 -1.76804 D57 -0.00106 0.00001 0.00000 0.01020 0.01019 0.00912 D58 2.57152 0.00021 0.00000 0.03936 0.03682 2.60834 D59 1.94073 -0.00019 0.00000 -0.04145 -0.03920 1.90152 D60 -2.57193 -0.00021 0.00000 -0.03503 -0.03257 -2.60450 D61 0.00065 -0.00001 0.00000 -0.00588 -0.00594 -0.00528 D62 2.05923 0.00002 0.00000 0.22116 0.21770 2.27693 D63 -2.56633 -0.00009 0.00000 0.20430 0.20282 -2.36352 D64 0.07604 0.00008 0.00000 0.24001 0.23629 0.31233 D65 -2.05959 -0.00001 0.00000 -0.21811 -0.21478 -2.27437 D66 -0.07706 -0.00006 0.00000 -0.23076 -0.22717 -0.30423 D67 2.56688 0.00009 0.00000 -0.20980 -0.20859 2.35829 D68 0.00084 0.00000 0.00000 -0.00671 -0.00670 -0.00586 D69 2.16905 0.00002 0.00000 -0.00828 -0.00819 2.16086 D70 -2.09583 0.00003 0.00000 -0.00837 -0.00823 -2.10406 D71 -2.16739 -0.00002 0.00000 -0.00485 -0.00494 -2.17233 D72 0.00082 0.00000 0.00000 -0.00643 -0.00643 -0.00561 D73 2.01913 0.00001 0.00000 -0.00652 -0.00647 2.01265 D74 2.09758 -0.00003 0.00000 -0.00566 -0.00579 2.09180 D75 -2.01739 -0.00001 0.00000 -0.00723 -0.00728 -2.02467 D76 0.00092 0.00000 0.00000 -0.00732 -0.00732 -0.00640 D77 -0.12236 -0.00015 0.00000 -0.37934 -0.37719 -0.49956 D78 -2.20278 -0.00014 0.00000 -0.36495 -0.36125 -2.56403 D79 1.96557 -0.00022 0.00000 -0.37395 -0.37671 1.58886 D80 0.12275 0.00014 0.00000 0.37586 0.37374 0.49649 D81 2.20328 0.00013 0.00000 0.36043 0.35672 2.56000 D82 -1.96519 0.00021 0.00000 0.37050 0.37327 -1.59192 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684856 0.001800 NO RMS Displacement 0.100353 0.001200 NO Predicted change in Energy=-4.786543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203193 -0.225979 0.086786 2 6 0 0.099193 -0.887191 -1.088537 3 6 0 0.092579 1.845188 -1.090979 4 6 0 -0.205536 1.184618 0.086534 5 1 0 -0.652217 -0.765872 0.916338 6 1 0 -0.656111 1.723602 0.915774 7 6 0 -1.754818 -0.211289 -2.273235 8 1 0 -1.443696 -0.870767 -3.072193 9 6 0 -1.751073 1.171638 -2.273063 10 1 0 -1.442792 1.826712 -3.077041 11 1 0 -0.046497 2.924220 -1.138954 12 1 0 -0.039443 -1.966227 -1.136831 13 6 0 1.083584 1.259675 -2.076356 14 1 0 0.893234 1.654016 -3.083737 15 1 0 2.085766 1.621009 -1.807552 16 6 0 1.083889 -0.299192 -2.078103 17 1 0 0.888053 -0.691678 -3.085203 18 1 0 2.088130 -0.660371 -1.816472 19 8 0 -2.791568 -0.650696 -1.453690 20 8 0 -2.791411 1.614918 -1.457586 21 6 0 -3.636092 0.482837 -1.322019 22 1 0 -4.096997 0.483745 -0.332158 23 1 0 -4.412618 0.481642 -2.112363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382037 0.000000 3 C 2.400904 2.732388 0.000000 4 C 1.410598 2.401259 1.382664 0.000000 5 H 1.086860 2.144495 3.376637 2.166220 0.000000 6 H 2.166384 3.376979 2.145315 1.086812 2.489477 7 C 2.824439 2.301675 3.006609 3.149181 3.420039 8 H 3.454526 2.513098 3.696181 3.966762 4.067655 9 C 3.149310 3.010874 2.291297 2.820736 3.890207 10 H 3.969880 3.700964 2.510408 3.457064 4.826342 11 H 3.383895 3.814528 1.089015 2.133853 4.267072 12 H 2.133663 1.088977 3.813976 3.384085 2.455982 13 C 2.922695 2.560049 1.515218 2.519039 4.008998 14 H 3.845614 3.327020 2.156080 3.387956 4.923909 15 H 3.498459 3.279409 2.129913 3.004674 4.540191 16 C 2.519659 1.514797 2.560366 2.924031 3.492640 17 H 3.386623 2.155737 3.323462 3.844001 4.288388 18 H 3.010191 2.130073 3.284264 3.505184 3.871548 19 O 3.041897 2.923314 3.831357 3.525369 3.194859 20 O 3.531694 3.840878 2.916303 3.042403 3.984951 21 C 3.777823 3.985453 3.976476 3.774286 3.933577 22 H 3.980067 4.478793 4.470110 3.976179 3.871279 23 H 4.801692 4.824765 4.816563 4.798840 4.986977 6 7 8 9 10 6 H 0.000000 7 C 3.888539 0.000000 8 H 4.822335 1.081684 0.000000 9 C 3.416473 1.382932 2.214612 0.000000 10 H 4.070881 2.212897 2.697484 1.081915 0.000000 11 H 2.456628 3.746514 4.482355 2.695056 2.628753 12 H 4.267119 2.704391 2.630130 3.750586 4.485554 13 C 3.492078 3.202971 3.452191 2.842838 2.775875 14 H 4.289686 3.338930 3.440335 2.807533 2.342410 15 H 3.865866 4.280685 4.501707 3.891012 3.755615 16 C 4.010311 2.846763 2.775535 3.199743 3.449850 17 H 4.921975 2.806213 2.338652 3.331142 3.431501 18 H 4.547456 3.895967 3.754317 4.278343 4.499114 19 O 3.976409 1.392689 2.117721 2.252754 3.254537 20 O 3.194395 2.252741 3.256060 1.394204 2.118080 21 C 3.927786 2.219418 3.114795 2.220862 3.113947 22 H 3.864489 3.120362 4.047530 3.121485 4.047560 23 H 4.982311 2.751352 3.400703 2.754222 3.399953 11 12 13 14 15 11 H 0.000000 12 H 4.890453 0.000000 13 C 2.219576 3.542647 0.000000 14 H 2.505732 4.215032 1.098433 0.000000 15 H 2.586877 4.223108 1.098720 1.746961 0.000000 16 C 3.542620 2.219657 1.558868 2.205146 2.182688 17 H 4.211412 2.506168 2.205399 2.345701 2.900936 18 H 4.226696 2.587227 2.182483 2.896572 2.281399 19 O 4.518240 3.066792 4.365093 4.641822 5.392054 20 O 3.057834 4.527782 3.940135 4.027717 4.889722 21 C 4.345003 4.355237 4.842297 4.999010 5.854130 22 H 4.797227 4.807661 5.521116 5.817484 6.457300 23 H 5.096737 5.105721 5.551114 5.519972 6.604549 16 17 18 19 20 16 C 0.000000 17 H 1.098476 0.000000 18 H 1.098819 1.746667 0.000000 19 O 3.941143 4.025311 4.893175 0.000000 20 O 4.366556 4.637670 5.395893 2.265617 0.000000 21 C 4.843702 4.995617 5.858167 1.419667 1.418968 22 H 5.522942 5.814775 6.462816 2.061295 2.061721 23 H 5.551798 5.515452 6.606926 2.084189 2.083593 21 22 23 21 C 0.000000 22 H 1.091906 0.000000 23 H 1.107988 1.807969 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837459 -0.710042 1.460587 2 6 0 1.115394 -1.366938 0.276837 3 6 0 1.104776 1.365421 0.283584 4 6 0 0.833071 0.700543 1.465055 5 1 0 0.407203 -1.253333 2.297832 6 1 0 0.399697 1.236121 2.305593 7 6 0 -0.764700 -0.689969 -0.865384 8 1 0 -0.469919 -1.346352 -1.673040 9 6 0 -0.762953 0.692954 -0.860714 10 1 0 -0.473023 1.351127 -1.668976 11 1 0 0.963138 2.444393 0.242190 12 1 0 0.977310 -2.446019 0.227971 13 6 0 2.075156 0.784647 -0.724855 14 1 0 1.862563 1.181999 -1.726589 15 1 0 3.082376 1.146618 -0.476518 16 6 0 2.077678 -0.774203 -0.731769 17 1 0 1.860746 -1.163683 -1.735709 18 1 0 3.087847 -1.134714 -0.493039 19 8 0 -1.782906 -1.133634 -0.025144 20 8 0 -1.786110 1.131979 -0.021542 21 6 0 -2.626033 -0.001822 0.128449 22 1 0 -3.065494 -0.004858 1.128011 23 1 0 -3.419414 -0.001604 -0.644975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696464 0.9967779 0.9246141 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6411301111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001767 -0.000908 -0.000702 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489945721 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266622 -0.000115731 0.000463456 2 6 -0.000153261 -0.000266706 -0.000349568 3 6 0.000046696 0.000186144 -0.000129756 4 6 0.000217002 0.000177173 0.000235290 5 1 -0.000123783 0.000007250 -0.000037184 6 1 -0.000151771 -0.000011799 -0.000044137 7 6 0.002997712 -0.001529447 -0.000441121 8 1 -0.000079650 -0.000001555 -0.000094650 9 6 0.002210923 0.001550384 -0.000648755 10 1 -0.000004488 0.000036143 -0.000015310 11 1 0.000073652 -0.000027850 -0.000110727 12 1 0.000158842 0.000008421 -0.000064591 13 6 -0.000287630 -0.000427771 -0.000001959 14 1 -0.000023162 -0.000120718 0.000087969 15 1 -0.000097344 -0.000014487 0.000090071 16 6 -0.000109148 0.000454191 0.000001859 17 1 -0.000034446 0.000122262 0.000096568 18 1 -0.000117636 0.000009963 0.000082382 19 8 -0.004982686 -0.001864786 -0.001682575 20 8 -0.004381566 0.001938365 -0.001641660 21 6 0.001614035 -0.000124835 0.003251348 22 1 0.000704222 0.000059879 0.000668324 23 1 0.002256866 -0.000044491 0.000284726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982686 RMS 0.001183917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527307 RMS 0.000553894 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18961 Eigenvalues --- 0.22675 0.25203 0.25516 0.25888 0.28338 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31781 Eigenvalues --- 0.31909 0.32732 0.33952 0.35265 0.35271 Eigenvalues --- 0.35971 0.36062 0.36918 0.38790 0.39041 Eigenvalues --- 0.41437 0.41517 0.43835 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56216 -0.56157 -0.17503 0.17479 -0.15549 D63 R13 D3 D33 D46 1 0.15507 0.12353 0.11775 -0.11774 0.11199 RFO step: Lambda0=9.629598210D-06 Lambda=-1.69127541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528167 RMS(Int)= 0.00369909 Iteration 2 RMS(Cart)= 0.00444737 RMS(Int)= 0.00122771 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00122769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 0.00050 0.00000 0.00144 0.00127 2.61294 R2 2.66564 0.00053 0.00000 0.00266 0.00231 2.66795 R3 2.05387 0.00002 0.00000 0.00042 0.00042 2.05429 R4 4.34954 -0.00020 0.00000 0.00499 0.00487 4.35441 R5 2.05787 -0.00003 0.00000 -0.00015 -0.00015 2.05771 R6 2.86255 -0.00017 0.00000 -0.00081 -0.00053 2.86202 R7 2.61286 0.00035 0.00000 0.00033 0.00016 2.61301 R8 4.32992 -0.00021 0.00000 0.02058 0.02047 4.35040 R9 2.05794 -0.00003 0.00000 -0.00023 -0.00023 2.05771 R10 2.86335 -0.00023 0.00000 -0.00156 -0.00127 2.86208 R11 2.05378 0.00002 0.00000 0.00051 0.00051 2.05428 R12 2.04409 0.00005 0.00000 -0.00063 -0.00063 2.04346 R13 2.61336 0.00203 0.00000 0.00145 0.00126 2.61462 R14 2.63180 0.00253 0.00000 0.00240 0.00241 2.63421 R15 2.04452 0.00003 0.00000 -0.00098 -0.00098 2.04354 R16 2.63466 0.00219 0.00000 -0.00049 -0.00038 2.63428 R17 2.07574 -0.00012 0.00000 -0.00032 -0.00032 2.07542 R18 2.07628 -0.00007 0.00000 0.00002 0.00002 2.07630 R19 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94317 R20 2.07582 -0.00013 0.00000 -0.00034 -0.00034 2.07548 R21 2.07647 -0.00009 0.00000 -0.00018 -0.00018 2.07629 R22 2.68278 -0.00053 0.00000 0.00210 0.00190 2.68468 R23 2.68146 -0.00035 0.00000 0.00357 0.00346 2.68492 R24 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R25 2.09379 -0.00178 0.00000 -0.00757 -0.00757 2.08623 A1 2.06991 -0.00002 0.00000 -0.00090 -0.00069 2.06921 A2 2.09651 0.00000 0.00000 0.00007 -0.00002 2.09648 A3 2.09001 0.00002 0.00000 0.00023 0.00010 2.09010 A4 1.69208 0.00018 0.00000 0.00601 0.00628 1.69836 A5 2.07593 0.00012 0.00000 0.00199 0.00173 2.07767 A6 2.10839 -0.00027 0.00000 -0.00195 -0.00206 2.10633 A7 1.73717 -0.00003 0.00000 -0.00089 -0.00081 1.73636 A8 1.64425 -0.00013 0.00000 -0.00167 -0.00208 1.64217 A9 2.02463 0.00013 0.00000 -0.00156 -0.00120 2.02343 A10 1.69656 0.00020 0.00000 0.00256 0.00284 1.69940 A11 2.07528 0.00012 0.00000 0.00253 0.00229 2.07757 A12 2.10625 -0.00024 0.00000 -0.00069 -0.00080 2.10545 A13 1.73735 -0.00008 0.00000 -0.00161 -0.00153 1.73582 A14 1.64804 -0.00013 0.00000 -0.00380 -0.00421 1.64382 A15 2.02390 0.00012 0.00000 -0.00074 -0.00038 2.02351 A16 2.06865 0.00004 0.00000 0.00013 0.00033 2.06898 A17 2.09034 -0.00001 0.00000 -0.00011 -0.00024 2.09009 A18 2.09699 -0.00003 0.00000 -0.00022 -0.00032 2.09667 A19 1.54025 0.00032 0.00000 0.00511 0.00492 1.54517 A20 1.86650 -0.00010 0.00000 0.00122 0.00132 1.86782 A21 1.77634 0.00030 0.00000 0.01046 0.01179 1.78813 A22 2.22558 -0.00023 0.00000 -0.00472 -0.00424 2.22134 A23 2.04475 0.00010 0.00000 -0.01450 -0.01333 2.03142 A24 1.89384 -0.00013 0.00000 0.00993 0.00765 1.90149 A25 1.87151 -0.00013 0.00000 -0.00296 -0.00290 1.86861 A26 1.54691 0.00029 0.00000 -0.00006 -0.00028 1.54663 A27 1.77745 0.00019 0.00000 0.00822 0.00964 1.78710 A28 2.22201 -0.00021 0.00000 -0.00186 -0.00134 2.22067 A29 1.89230 -0.00004 0.00000 0.01145 0.00926 1.90156 A30 2.04290 0.00006 0.00000 -0.01284 -0.01166 2.03124 A31 1.92234 -0.00004 0.00000 0.00067 0.00070 1.92304 A32 1.88639 -0.00015 0.00000 -0.00112 -0.00109 1.88530 A33 1.96847 0.00028 0.00000 0.00119 0.00109 1.96956 A34 1.83835 0.00009 0.00000 0.00005 0.00004 1.83839 A35 1.93693 -0.00010 0.00000 -0.00045 -0.00036 1.93657 A36 1.90600 -0.00009 0.00000 -0.00046 -0.00049 1.90551 A37 1.96851 0.00024 0.00000 0.00111 0.00100 1.96951 A38 1.92233 -0.00004 0.00000 0.00034 0.00037 1.92270 A39 1.88701 -0.00014 0.00000 -0.00123 -0.00120 1.88581 A40 1.93724 -0.00009 0.00000 -0.00065 -0.00056 1.93667 A41 1.90563 -0.00006 0.00000 -0.00006 -0.00009 1.90554 A42 1.83774 0.00008 0.00000 0.00043 0.00041 1.83815 A43 1.81883 -0.00057 0.00000 0.03806 0.02961 1.84845 A44 1.81977 -0.00054 0.00000 0.03681 0.02858 1.84835 A45 1.84839 0.00236 0.00000 0.03150 0.02481 1.87320 A46 1.91330 -0.00009 0.00000 -0.00023 0.00138 1.91468 A47 1.92825 -0.00166 0.00000 -0.01568 -0.01402 1.91423 A48 1.91476 -0.00016 0.00000 -0.00194 -0.00035 1.91441 A49 1.92827 -0.00161 0.00000 -0.01546 -0.01381 1.91446 A50 1.92924 0.00120 0.00000 0.00285 0.00269 1.93193 D1 -1.15380 0.00001 0.00000 0.00161 0.00198 -1.15181 D2 -2.98558 -0.00010 0.00000 -0.00152 -0.00137 -2.98695 D3 0.57641 -0.00008 0.00000 0.00295 0.00297 0.57937 D4 1.74076 -0.00001 0.00000 -0.00104 -0.00080 1.73995 D5 -0.09103 -0.00012 0.00000 -0.00417 -0.00415 -0.09518 D6 -2.81222 -0.00010 0.00000 0.00029 0.00018 -2.81204 D7 0.00205 -0.00002 0.00000 -0.00221 -0.00221 -0.00016 D8 2.89566 -0.00003 0.00000 -0.00318 -0.00331 2.89235 D9 -2.89344 0.00000 0.00000 0.00046 0.00058 -2.89286 D10 0.00016 0.00000 0.00000 -0.00051 -0.00051 -0.00035 D11 -3.03410 -0.00021 0.00000 -0.00516 -0.00507 -3.03917 D12 0.99982 -0.00006 0.00000 -0.00225 -0.00264 0.99718 D13 -0.98523 -0.00001 0.00000 -0.01812 -0.01671 -1.00193 D14 -0.92253 -0.00004 0.00000 -0.00169 -0.00175 -0.92428 D15 3.11139 0.00011 0.00000 0.00122 0.00068 3.11206 D16 1.12634 0.00016 0.00000 -0.01465 -0.01339 1.11295 D17 1.12414 0.00006 0.00000 -0.00382 -0.00359 1.12055 D18 -1.12514 0.00020 0.00000 -0.00092 -0.00116 -1.12630 D19 -3.11018 0.00026 0.00000 -0.01679 -0.01523 -3.12541 D20 -0.54358 0.00002 0.00000 -0.00350 -0.00343 -0.54700 D21 -2.71847 0.00000 0.00000 -0.00372 -0.00371 -2.72218 D22 1.56528 0.00000 0.00000 -0.00372 -0.00373 1.56156 D23 1.21340 0.00011 0.00000 0.00218 0.00230 1.21570 D24 -0.96150 0.00008 0.00000 0.00196 0.00202 -0.95948 D25 -2.96093 0.00008 0.00000 0.00196 0.00200 -2.95893 D26 3.00667 0.00003 0.00000 0.00001 0.00009 3.00677 D27 0.83178 0.00000 0.00000 -0.00020 -0.00019 0.83159 D28 -1.16765 0.00000 0.00000 -0.00020 -0.00020 -1.16786 D29 1.15457 0.00003 0.00000 -0.00157 -0.00193 1.15264 D30 -1.73807 0.00004 0.00000 -0.00061 -0.00084 -1.73891 D31 2.98909 0.00009 0.00000 -0.00121 -0.00136 2.98774 D32 0.09646 0.00009 0.00000 -0.00024 -0.00027 0.09619 D33 -0.58244 0.00012 0.00000 0.00150 0.00148 -0.58096 D34 2.80811 0.00012 0.00000 0.00246 0.00257 2.81068 D35 -0.99573 0.00004 0.00000 0.00010 0.00048 -0.99525 D36 3.03844 0.00018 0.00000 0.00276 0.00265 3.04110 D37 0.98991 0.00004 0.00000 0.01526 0.01388 1.00379 D38 -3.10788 -0.00012 0.00000 -0.00283 -0.00230 -3.11017 D39 0.92630 0.00003 0.00000 -0.00017 -0.00013 0.92617 D40 -1.12223 -0.00012 0.00000 0.01232 0.01110 -1.11113 D41 1.12850 -0.00020 0.00000 -0.00092 -0.00068 1.12782 D42 -1.12051 -0.00006 0.00000 0.00174 0.00148 -1.11902 D43 3.11415 -0.00020 0.00000 0.01424 0.01271 3.12686 D44 2.72839 0.00000 0.00000 -0.00051 -0.00051 2.72788 D45 -1.55497 0.00000 0.00000 -0.00071 -0.00070 -1.55567 D46 0.55392 -0.00004 0.00000 -0.00131 -0.00138 0.55254 D47 0.96420 -0.00010 0.00000 -0.00103 -0.00109 0.96311 D48 2.96402 -0.00010 0.00000 -0.00123 -0.00128 2.96274 D49 -1.21027 -0.00014 0.00000 -0.00183 -0.00196 -1.21224 D50 -0.83110 0.00003 0.00000 0.00289 0.00288 -0.82822 D51 1.16873 0.00003 0.00000 0.00269 0.00269 1.17141 D52 -3.00557 -0.00001 0.00000 0.00209 0.00201 -3.00356 D53 -0.00237 0.00000 0.00000 0.00122 0.00122 -0.00116 D54 1.77479 0.00018 0.00000 -0.00225 -0.00223 1.77256 D55 -1.90918 -0.00015 0.00000 -0.01192 -0.01263 -1.92181 D56 -1.76804 -0.00024 0.00000 -0.00449 -0.00453 -1.77257 D57 0.00912 -0.00006 0.00000 -0.00796 -0.00797 0.00115 D58 2.60834 -0.00039 0.00000 -0.01763 -0.01838 2.58996 D59 1.90152 0.00024 0.00000 0.01808 0.01875 1.92028 D60 -2.60450 0.00042 0.00000 0.01461 0.01531 -2.58919 D61 -0.00528 0.00009 0.00000 0.00494 0.00490 -0.00038 D62 2.27693 -0.00142 0.00000 -0.11920 -0.12007 2.15686 D63 -2.36352 -0.00087 0.00000 -0.11135 -0.11164 -2.47516 D64 0.31233 -0.00140 0.00000 -0.12888 -0.12984 0.18249 D65 -2.27437 0.00135 0.00000 0.11687 0.11769 -2.15668 D66 -0.30423 0.00127 0.00000 0.12147 0.12236 -0.18187 D67 2.35829 0.00089 0.00000 0.11581 0.11596 2.47425 D68 -0.00586 0.00001 0.00000 0.00238 0.00238 -0.00349 D69 2.16086 0.00006 0.00000 0.00315 0.00318 2.16404 D70 -2.10406 0.00008 0.00000 0.00326 0.00330 -2.10076 D71 -2.17233 -0.00006 0.00000 0.00095 0.00091 -2.17142 D72 -0.00561 -0.00001 0.00000 0.00172 0.00172 -0.00390 D73 2.01265 0.00000 0.00000 0.00183 0.00184 2.01449 D74 2.09180 -0.00006 0.00000 0.00141 0.00136 2.09316 D75 -2.02467 -0.00001 0.00000 0.00218 0.00217 -2.02250 D76 -0.00640 0.00000 0.00000 0.00229 0.00229 -0.00411 D77 -0.49956 0.00146 0.00000 0.20574 0.20604 -0.29351 D78 -2.56403 0.00038 0.00000 0.19057 0.19155 -2.37247 D79 1.58886 0.00003 0.00000 0.19742 0.19640 1.78526 D80 0.49649 -0.00138 0.00000 -0.20293 -0.20322 0.29327 D81 2.56000 -0.00026 0.00000 -0.18658 -0.18759 2.37241 D82 -1.59192 0.00008 0.00000 -0.19447 -0.19343 -1.78535 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.360770 0.001800 NO RMS Displacement 0.055199 0.001200 NO Predicted change in Energy=-1.112506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239632 -0.225769 0.077627 2 6 0 0.083039 -0.886816 -1.093179 3 6 0 0.080907 1.846709 -1.094106 4 6 0 -0.240853 1.186050 0.077214 5 1 0 -0.705904 -0.765430 0.898058 6 1 0 -0.708345 1.725370 0.897171 7 6 0 -1.744447 -0.212189 -2.323934 8 1 0 -1.416170 -0.867714 -3.118821 9 6 0 -1.743729 1.171408 -2.324748 10 1 0 -1.415506 1.825106 -3.121220 11 1 0 -0.056790 2.925547 -1.147329 12 1 0 -0.053527 -1.965828 -1.145864 13 6 0 1.089022 1.259095 -2.059643 14 1 0 0.919455 1.652947 -3.070735 15 1 0 2.086084 1.619301 -1.770982 16 6 0 1.088317 -0.298365 -2.061116 17 1 0 0.914456 -0.690264 -3.072275 18 1 0 2.086215 -0.660046 -1.777242 19 8 0 -2.811801 -0.663798 -1.549372 20 8 0 -2.810906 1.625146 -1.551122 21 6 0 -3.608020 0.481115 -1.278230 22 1 0 -3.906086 0.482191 -0.225816 23 1 0 -4.495412 0.480792 -1.934978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382709 0.000000 3 C 2.402263 2.733526 0.000000 4 C 1.411819 2.402394 1.382748 0.000000 5 H 1.087084 2.145272 3.378026 2.167563 0.000000 6 H 2.167553 3.378061 2.145419 1.087080 2.490801 7 C 2.834104 2.304253 3.013877 3.159332 3.430143 8 H 3.466066 2.520162 3.702540 3.976676 4.080473 9 C 3.160034 3.014984 2.302131 2.833421 3.900629 10 H 3.977611 3.703121 2.519704 3.466725 4.834151 11 H 3.385962 3.815310 1.088891 2.135237 4.269458 12 H 2.135268 1.088895 3.815257 3.386051 2.458489 13 C 2.921997 2.559490 1.514546 2.517949 4.008548 14 H 3.845158 3.325766 2.155869 3.387314 4.923582 15 H 3.497226 3.279059 2.128523 3.003027 4.539374 16 C 2.518519 1.514517 2.559556 2.922779 3.492004 17 H 3.386674 2.155623 3.323280 3.843772 4.288912 18 H 3.006443 2.128868 3.282035 3.501760 3.868367 19 O 3.074906 2.939038 3.857158 3.560546 3.230332 20 O 3.562325 3.859350 2.936075 3.073997 4.018006 21 C 3.699199 3.940735 3.937884 3.697563 3.835673 22 H 3.746487 4.305765 4.302551 3.744486 3.613975 23 H 4.760406 4.851926 4.849277 4.758947 4.892804 6 7 8 9 10 6 H 0.000000 7 C 3.899123 0.000000 8 H 4.832524 1.081353 0.000000 9 C 3.429236 1.383597 2.212660 0.000000 10 H 4.081359 2.212338 2.692821 1.081397 0.000000 11 H 2.458644 3.752062 4.485924 2.703531 2.636915 12 H 4.269393 2.705976 2.637273 3.753504 4.486446 13 C 3.491517 3.203603 3.452703 2.846480 2.778484 14 H 4.289436 3.336588 3.436740 2.807298 2.341843 15 H 3.865116 4.281714 4.501965 3.895475 3.758541 16 C 4.009359 2.846234 2.777652 3.201596 3.449939 17 H 4.921918 2.803273 2.337835 3.330250 3.429024 18 H 4.544475 3.895307 3.756282 4.280473 4.499367 19 O 4.014751 1.393966 2.110104 2.260524 3.258066 20 O 3.228768 2.260613 3.258423 1.394003 2.110056 21 C 3.832578 2.246569 3.164068 2.246617 3.163866 22 H 3.610006 3.091431 4.048630 3.091331 4.048429 23 H 4.889981 2.863445 3.563942 2.863675 3.563730 11 12 13 14 15 11 H 0.000000 12 H 4.891376 0.000000 13 C 2.218618 3.541262 0.000000 14 H 2.504407 4.212761 1.098263 0.000000 15 H 2.585949 4.221594 1.098729 1.746859 0.000000 16 C 3.541170 2.218541 1.557461 2.203512 2.181092 17 H 4.209849 2.505018 2.203610 2.343217 2.898304 18 H 4.224422 2.584995 2.181111 2.895581 2.279356 19 O 4.542589 3.076714 4.378849 4.648024 5.408412 20 O 3.072335 4.545598 3.949940 4.028100 4.901926 21 C 4.313191 4.317345 4.824735 5.008422 5.827615 22 H 4.651478 4.656339 5.377509 5.722769 6.291793 23 H 5.128214 5.132152 5.639787 5.655499 6.681256 16 17 18 19 20 16 C 0.000000 17 H 1.098297 0.000000 18 H 1.098725 1.746724 0.000000 19 O 3.950486 4.025534 4.903314 0.000000 20 O 4.377662 4.642559 5.408791 2.288945 0.000000 21 C 4.824529 5.004350 5.828857 1.420673 1.420798 22 H 5.377885 5.719668 6.294386 2.064595 2.064510 23 H 5.639239 5.650795 6.681631 2.072034 2.072306 21 22 23 21 C 0.000000 22 H 1.093810 0.000000 23 H 1.103985 1.807911 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818126 -0.706850 1.466756 2 6 0 1.106377 -1.366934 0.286465 3 6 0 1.103376 1.366590 0.287627 4 6 0 0.816458 0.704968 1.467426 5 1 0 0.376387 -1.247266 2.300164 6 1 0 0.373153 1.243534 2.301195 7 6 0 -0.756773 -0.692009 -0.889432 8 1 0 -0.451848 -1.346844 -1.694128 9 6 0 -0.756505 0.691588 -0.889241 10 1 0 -0.452084 1.345977 -1.694550 11 1 0 0.963839 2.445421 0.239282 12 1 0 0.968651 -2.445952 0.237025 13 6 0 2.082798 0.780015 -0.707618 14 1 0 1.883403 1.174551 -1.712985 15 1 0 3.087818 1.140339 -0.448181 16 6 0 2.082529 -0.777443 -0.710224 17 1 0 1.879083 -1.168660 -1.716114 18 1 0 3.088466 -1.139003 -0.456132 19 8 0 -1.800711 -1.144537 -0.084104 20 8 0 -1.800574 1.144408 -0.084183 21 6 0 -2.588952 -0.000085 0.211220 22 1 0 -2.855892 0.000122 1.271956 23 1 0 -3.495302 -0.000221 -0.419108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521587 0.9973213 0.9260028 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8382410571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001271 0.001342 0.000494 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577138 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044445 0.000081629 -0.000125689 2 6 -0.000059759 0.000096276 0.000100483 3 6 -0.000013603 -0.000079472 0.000109282 4 6 -0.000073806 -0.000090982 -0.000097254 5 1 0.000012971 0.000005360 0.000013356 6 1 0.000011137 -0.000005949 0.000010924 7 6 -0.000923263 0.000328334 0.000349889 8 1 0.000062893 -0.000006399 0.000048137 9 6 -0.000834988 -0.000322929 0.000301817 10 1 0.000083553 0.000010964 0.000061882 11 1 -0.000032530 0.000007581 0.000041050 12 1 -0.000029088 -0.000006936 0.000049789 13 6 0.000035267 0.000068119 -0.000004797 14 1 -0.000009394 0.000019504 -0.000018178 15 1 0.000008832 0.000006573 -0.000030324 16 6 0.000031446 -0.000071900 -0.000003214 17 1 0.000004228 -0.000018408 -0.000018635 18 1 0.000007837 -0.000006144 -0.000015504 19 8 0.000996061 0.000096451 0.000151901 20 8 0.000871154 -0.000173824 0.000147778 21 6 0.000269350 0.000062157 -0.001213215 22 1 0.000221567 -0.000016590 -0.000128058 23 1 -0.000595421 0.000016586 0.000268582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213215 RMS 0.000294386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933792 RMS 0.000148579 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00408 0.00436 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18982 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31966 0.32745 0.33964 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56220 0.56156 -0.17447 0.17445 0.15645 D63 R13 D33 D3 D46 1 -0.15624 -0.12390 0.11769 -0.11759 -0.11200 RFO step: Lambda0=5.470790283D-07 Lambda=-1.96666874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338602 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 -0.00011 0.00000 0.00044 0.00044 2.61338 R2 2.66795 -0.00015 0.00000 -0.00073 -0.00072 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35441 -0.00004 0.00000 -0.01056 -0.01056 4.34384 R5 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R6 2.86202 0.00002 0.00000 0.00048 0.00048 2.86250 R7 2.61301 -0.00009 0.00000 -0.00024 -0.00024 2.61278 R8 4.35040 -0.00003 0.00000 0.00415 0.00415 4.35455 R9 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R10 2.86208 0.00002 0.00000 -0.00006 -0.00006 2.86202 R11 2.05428 0.00000 0.00000 0.00004 0.00004 2.05432 R12 2.04346 -0.00001 0.00000 0.00018 0.00018 2.04364 R13 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R14 2.63421 -0.00093 0.00000 -0.00192 -0.00192 2.63230 R15 2.04354 -0.00001 0.00000 -0.00014 -0.00014 2.04340 R16 2.63428 -0.00088 0.00000 -0.00351 -0.00351 2.63077 R17 2.07542 0.00002 0.00000 0.00018 0.00018 2.07559 R18 2.07630 0.00000 0.00000 0.00003 0.00003 2.07633 R19 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R20 2.07548 0.00002 0.00000 0.00001 0.00001 2.07549 R21 2.07629 0.00001 0.00000 -0.00005 -0.00005 2.07624 R22 2.68468 -0.00011 0.00000 -0.00047 -0.00046 2.68422 R23 2.68492 -0.00018 0.00000 -0.00013 -0.00013 2.68479 R24 2.06700 -0.00019 0.00000 -0.00044 -0.00044 2.06656 R25 2.08623 0.00032 0.00000 0.00095 0.00095 2.08718 A1 2.06921 0.00001 0.00000 -0.00067 -0.00067 2.06854 A2 2.09648 0.00001 0.00000 0.00047 0.00047 2.09696 A3 2.09010 -0.00001 0.00000 0.00029 0.00029 2.09039 A4 1.69836 -0.00006 0.00000 0.00201 0.00201 1.70037 A5 2.07767 -0.00002 0.00000 -0.00074 -0.00074 2.07692 A6 2.10633 0.00005 0.00000 -0.00122 -0.00123 2.10510 A7 1.73636 0.00001 0.00000 -0.00041 -0.00041 1.73595 A8 1.64217 0.00004 0.00000 0.00290 0.00290 1.64506 A9 2.02343 -0.00002 0.00000 0.00010 0.00010 2.02353 A10 1.69940 -0.00007 0.00000 -0.00165 -0.00164 1.69775 A11 2.07757 -0.00002 0.00000 -0.00036 -0.00036 2.07721 A12 2.10545 0.00006 0.00000 0.00130 0.00129 2.10675 A13 1.73582 0.00001 0.00000 0.00017 0.00018 1.73599 A14 1.64382 0.00004 0.00000 -0.00144 -0.00145 1.64238 A15 2.02351 -0.00002 0.00000 0.00030 0.00030 2.02381 A16 2.06898 0.00000 0.00000 0.00030 0.00029 2.06928 A17 2.09009 -0.00001 0.00000 0.00011 0.00011 2.09021 A18 2.09667 0.00001 0.00000 -0.00008 -0.00008 2.09659 A19 1.54517 0.00001 0.00000 0.00217 0.00217 1.54734 A20 1.86782 0.00001 0.00000 0.00186 0.00185 1.86968 A21 1.78813 -0.00024 0.00000 -0.00178 -0.00178 1.78636 A22 2.22134 0.00000 0.00000 -0.00159 -0.00159 2.21975 A23 2.03142 -0.00005 0.00000 0.00019 0.00019 2.03161 A24 1.90149 0.00015 0.00000 0.00000 0.00000 1.90149 A25 1.86861 0.00002 0.00000 -0.00166 -0.00166 1.86695 A26 1.54663 -0.00001 0.00000 -0.00323 -0.00323 1.54340 A27 1.78710 -0.00023 0.00000 -0.00102 -0.00102 1.78608 A28 2.22067 0.00002 0.00000 0.00116 0.00115 2.22182 A29 1.90156 0.00012 0.00000 0.00067 0.00066 1.90223 A30 2.03124 -0.00004 0.00000 0.00146 0.00145 2.03269 A31 1.92304 0.00001 0.00000 -0.00034 -0.00034 1.92270 A32 1.88530 0.00003 0.00000 0.00097 0.00098 1.88628 A33 1.96956 -0.00005 0.00000 -0.00043 -0.00044 1.96912 A34 1.83839 -0.00002 0.00000 -0.00038 -0.00038 1.83801 A35 1.93657 0.00002 0.00000 0.00025 0.00026 1.93683 A36 1.90551 0.00001 0.00000 -0.00005 -0.00005 1.90546 A37 1.96951 -0.00005 0.00000 -0.00032 -0.00033 1.96919 A38 1.92270 0.00001 0.00000 0.00021 0.00021 1.92291 A39 1.88581 0.00002 0.00000 -0.00022 -0.00022 1.88559 A40 1.93667 0.00002 0.00000 -0.00005 -0.00005 1.93662 A41 1.90554 0.00001 0.00000 0.00010 0.00011 1.90565 A42 1.83815 -0.00001 0.00000 0.00031 0.00031 1.83846 A43 1.84845 -0.00021 0.00000 -0.00066 -0.00066 1.84778 A44 1.84835 -0.00019 0.00000 -0.00084 -0.00084 1.84750 A45 1.87320 0.00001 0.00000 -0.00001 -0.00002 1.87319 A46 1.91468 -0.00028 0.00000 -0.00228 -0.00228 1.91240 A47 1.91423 0.00038 0.00000 0.00381 0.00380 1.91803 A48 1.91441 -0.00026 0.00000 -0.00276 -0.00277 1.91164 A49 1.91446 0.00035 0.00000 0.00361 0.00360 1.91806 A50 1.93193 -0.00020 0.00000 -0.00228 -0.00228 1.92965 D1 -1.15181 -0.00003 0.00000 -0.00058 -0.00058 -1.15240 D2 -2.98695 0.00001 0.00000 -0.00112 -0.00112 -2.98807 D3 0.57937 0.00000 0.00000 0.00382 0.00382 0.58319 D4 1.73995 -0.00002 0.00000 -0.00012 -0.00012 1.73983 D5 -0.09518 0.00002 0.00000 -0.00066 -0.00066 -0.09584 D6 -2.81204 0.00001 0.00000 0.00428 0.00428 -2.80777 D7 -0.00016 0.00000 0.00000 -0.00063 -0.00063 -0.00078 D8 2.89235 0.00001 0.00000 0.00080 0.00081 2.89316 D9 -2.89286 -0.00002 0.00000 -0.00111 -0.00111 -2.89397 D10 -0.00035 0.00000 0.00000 0.00032 0.00032 -0.00003 D11 -3.03917 0.00003 0.00000 -0.00311 -0.00311 -3.04227 D12 0.99718 0.00002 0.00000 -0.00262 -0.00262 0.99456 D13 -1.00193 -0.00004 0.00000 -0.00255 -0.00255 -1.00448 D14 -0.92428 -0.00001 0.00000 -0.00344 -0.00344 -0.92772 D15 3.11206 -0.00002 0.00000 -0.00295 -0.00295 3.10911 D16 1.11295 -0.00008 0.00000 -0.00288 -0.00288 1.11007 D17 1.12055 -0.00002 0.00000 -0.00276 -0.00275 1.11779 D18 -1.12630 -0.00003 0.00000 -0.00226 -0.00227 -1.12856 D19 -3.12541 -0.00009 0.00000 -0.00220 -0.00220 -3.12760 D20 -0.54700 0.00001 0.00000 -0.00810 -0.00810 -0.55510 D21 -2.72218 0.00001 0.00000 -0.00796 -0.00796 -2.73014 D22 1.56156 0.00001 0.00000 -0.00832 -0.00832 1.55324 D23 1.21570 -0.00002 0.00000 -0.00417 -0.00418 1.21152 D24 -0.95948 -0.00002 0.00000 -0.00403 -0.00403 -0.96351 D25 -2.95893 -0.00002 0.00000 -0.00439 -0.00440 -2.96332 D26 3.00677 0.00001 0.00000 -0.00313 -0.00313 3.00364 D27 0.83159 0.00001 0.00000 -0.00299 -0.00298 0.82861 D28 -1.16786 0.00001 0.00000 -0.00335 -0.00335 -1.17120 D29 1.15264 0.00002 0.00000 -0.00090 -0.00091 1.15173 D30 -1.73891 0.00001 0.00000 -0.00237 -0.00237 -1.74128 D31 2.98774 -0.00001 0.00000 -0.00180 -0.00180 2.98593 D32 0.09619 -0.00002 0.00000 -0.00327 -0.00327 0.09292 D33 -0.58096 0.00000 0.00000 0.00153 0.00154 -0.57942 D34 2.81068 -0.00001 0.00000 0.00007 0.00007 2.81075 D35 -0.99525 -0.00002 0.00000 -0.00280 -0.00280 -0.99805 D36 3.04110 -0.00003 0.00000 -0.00248 -0.00248 3.03862 D37 1.00379 0.00003 0.00000 -0.00314 -0.00314 1.00066 D38 -3.11017 0.00002 0.00000 -0.00202 -0.00202 -3.11219 D39 0.92617 0.00001 0.00000 -0.00170 -0.00170 0.92447 D40 -1.11113 0.00007 0.00000 -0.00236 -0.00236 -1.11349 D41 1.12782 0.00004 0.00000 -0.00203 -0.00203 1.12579 D42 -1.11902 0.00002 0.00000 -0.00171 -0.00171 -1.12073 D43 3.12686 0.00008 0.00000 -0.00237 -0.00237 3.12449 D44 2.72788 -0.00002 0.00000 -0.00628 -0.00628 2.72160 D45 -1.55567 -0.00002 0.00000 -0.00637 -0.00637 -1.56204 D46 0.55254 -0.00002 0.00000 -0.00604 -0.00604 0.54650 D47 0.96311 0.00002 0.00000 -0.00370 -0.00370 0.95941 D48 2.96274 0.00002 0.00000 -0.00378 -0.00378 2.95896 D49 -1.21224 0.00002 0.00000 -0.00345 -0.00345 -1.21569 D50 -0.82822 -0.00001 0.00000 -0.00320 -0.00320 -0.83142 D51 1.17141 -0.00001 0.00000 -0.00329 -0.00329 1.16812 D52 -3.00356 0.00000 0.00000 -0.00296 -0.00296 -3.00652 D53 -0.00116 0.00000 0.00000 0.00318 0.00319 0.00203 D54 1.77256 0.00001 0.00000 -0.00199 -0.00200 1.77056 D55 -1.92181 0.00020 0.00000 0.00485 0.00485 -1.91697 D56 -1.77257 -0.00002 0.00000 -0.00054 -0.00054 -1.77311 D57 0.00115 0.00000 0.00000 -0.00572 -0.00572 -0.00457 D58 2.58996 0.00018 0.00000 0.00112 0.00112 2.59109 D59 1.92028 -0.00021 0.00000 0.00203 0.00203 1.92231 D60 -2.58919 -0.00020 0.00000 -0.00315 -0.00315 -2.59234 D61 -0.00038 -0.00001 0.00000 0.00369 0.00369 0.00331 D62 2.15686 0.00015 0.00000 -0.00018 -0.00018 2.15668 D63 -2.47516 0.00002 0.00000 0.00144 0.00145 -2.47371 D64 0.18249 0.00020 0.00000 -0.00144 -0.00144 0.18106 D65 -2.15668 -0.00015 0.00000 -0.00227 -0.00227 -2.15895 D66 -0.18187 -0.00019 0.00000 -0.00436 -0.00436 -0.18623 D67 2.47425 -0.00001 0.00000 0.00158 0.00158 2.47583 D68 -0.00349 0.00000 0.00000 0.00863 0.00863 0.00515 D69 2.16404 -0.00001 0.00000 0.00863 0.00863 2.17267 D70 -2.10076 -0.00001 0.00000 0.00904 0.00904 -2.09172 D71 -2.17142 0.00002 0.00000 0.00921 0.00921 -2.16221 D72 -0.00390 0.00000 0.00000 0.00921 0.00921 0.00531 D73 2.01449 0.00001 0.00000 0.00962 0.00962 2.02411 D74 2.09316 0.00001 0.00000 0.00955 0.00955 2.10271 D75 -2.02250 0.00000 0.00000 0.00955 0.00955 -2.01295 D76 -0.00411 0.00000 0.00000 0.00996 0.00996 0.00585 D77 -0.29351 -0.00031 0.00000 -0.00125 -0.00125 -0.29477 D78 -2.37247 0.00015 0.00000 0.00334 0.00333 -2.36914 D79 1.78526 0.00033 0.00000 0.00518 0.00519 1.79045 D80 0.29327 0.00030 0.00000 0.00346 0.00346 0.29673 D81 2.37241 -0.00017 0.00000 -0.00082 -0.00082 2.37159 D82 -1.78535 -0.00035 0.00000 -0.00311 -0.00312 -1.78847 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.016045 0.001800 NO RMS Displacement 0.003386 0.001200 NO Predicted change in Energy=-9.578233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242849 -0.224882 0.076823 2 6 0 0.078239 -0.885535 -1.094914 3 6 0 0.082678 1.847199 -1.093767 4 6 0 -0.240925 1.186552 0.076904 5 1 0 -0.709649 -0.764061 0.897266 6 1 0 -0.706335 1.726740 0.897499 7 6 0 -1.742841 -0.211052 -2.324787 8 1 0 -1.414305 -0.863908 -3.121892 9 6 0 -1.744901 1.172329 -2.324388 10 1 0 -1.415237 1.828335 -3.118262 11 1 0 -0.054416 2.926162 -1.146568 12 1 0 -0.059837 -1.964396 -1.147525 13 6 0 1.088168 1.258619 -2.061405 14 1 0 0.914396 1.650247 -3.072749 15 1 0 2.086218 1.620159 -1.777811 16 6 0 1.088552 -0.299030 -2.059179 17 1 0 0.920340 -0.693402 -3.070341 18 1 0 2.084997 -0.659432 -1.768751 19 8 0 -2.809055 -0.665153 -1.551940 20 8 0 -2.809012 1.623522 -1.548396 21 6 0 -3.605991 0.478592 -1.279265 22 1 0 -3.900292 0.477403 -0.226033 23 1 0 -4.497576 0.479552 -1.931158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382941 0.000000 3 C 2.402034 2.732738 0.000000 4 C 1.411436 2.401785 1.382622 0.000000 5 H 1.087080 2.145764 3.377969 2.167392 0.000000 6 H 2.167293 3.377758 2.145272 1.087100 2.490804 7 C 2.831590 2.298663 3.014022 3.158666 3.428546 8 H 3.465897 2.517299 3.701938 3.976620 4.081683 9 C 3.158192 3.011687 2.304327 2.833434 3.898770 10 H 3.974765 3.699933 2.518468 3.464098 4.831442 11 H 3.385449 3.814354 1.088919 2.134926 4.268996 12 H 2.135048 1.088932 3.814636 3.385335 2.458501 13 C 2.923080 2.559582 1.514516 2.518739 4.009627 14 H 3.843843 3.322827 2.155670 3.386753 4.922136 15 H 3.502627 3.282809 2.129234 3.007255 4.545043 16 C 2.518061 1.514770 2.559316 2.921868 3.491468 17 H 3.387795 2.156006 3.326135 3.845506 4.289960 18 H 3.002306 2.128910 3.278427 3.496286 3.863760 19 O 3.071176 2.931537 3.857973 3.560511 3.227366 20 O 3.555717 3.851913 2.935744 3.070442 4.011127 21 C 3.693856 3.932986 3.938752 3.696494 3.830178 22 H 3.736551 4.294329 4.300390 3.739737 3.603225 23 H 4.757196 4.847767 4.852876 4.759331 4.888245 6 7 8 9 10 6 H 0.000000 7 C 3.900323 0.000000 8 H 4.834065 1.081450 0.000000 9 C 3.430240 1.383383 2.211690 0.000000 10 H 4.079117 2.212697 2.692246 1.081322 0.000000 11 H 2.458011 3.752478 4.485068 2.705721 2.635267 12 H 4.269024 2.700493 2.635105 3.750132 4.483940 13 C 3.492061 3.200612 3.448495 2.846557 2.776429 14 H 4.288996 3.329383 3.427278 2.803625 2.336873 15 H 3.868720 4.279511 4.497867 3.895738 3.755041 16 C 4.008405 2.845184 2.777181 3.203699 3.451999 17 H 4.924115 2.807320 2.341430 3.337800 3.437496 18 H 4.538088 3.893914 3.757381 4.281612 4.501311 19 O 4.017753 1.392951 2.109403 2.259522 3.257848 20 O 3.227121 2.259461 3.257055 1.392146 2.109274 21 C 3.834603 2.245006 3.162447 2.244372 3.162770 22 H 3.608952 3.087610 4.045399 3.087349 4.045430 23 H 4.891859 2.867131 3.567814 2.865621 3.567806 11 12 13 14 15 11 H 0.000000 12 H 4.890560 0.000000 13 C 2.218812 3.541315 0.000000 14 H 2.505340 4.209662 1.098356 0.000000 15 H 2.585813 4.225144 1.098745 1.746693 0.000000 16 C 3.541341 2.218863 1.557650 2.203936 2.181236 17 H 4.213347 2.504674 2.203747 2.343658 2.895249 18 H 4.221455 2.586342 2.181337 2.899195 2.279609 19 O 4.544216 3.067536 4.375934 4.640907 5.407159 20 O 3.073457 4.537820 3.947701 4.023448 4.900605 21 C 4.315308 4.308219 4.822375 5.002325 5.826917 22 H 4.651297 4.643342 5.372487 5.714943 6.289055 23 H 5.132557 5.126449 5.641315 5.653600 6.683625 16 17 18 19 20 16 C 0.000000 17 H 1.098304 0.000000 18 H 1.098700 1.746916 0.000000 19 O 3.947489 4.026751 4.898855 0.000000 20 O 4.375855 4.646775 5.404790 2.288678 0.000000 21 C 4.822000 5.006914 5.824263 1.420427 1.420728 22 H 5.371390 5.718336 6.284589 2.062587 2.062310 23 H 5.641577 5.659273 6.682359 2.074912 2.075191 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104485 1.806710 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813661 -0.702586 1.468433 2 6 0 1.099864 -1.365884 0.289175 3 6 0 1.106453 1.366842 0.284580 4 6 0 0.816681 0.708844 1.465560 5 1 0 0.370614 -1.239709 2.303269 6 1 0 0.375865 1.251084 2.298292 7 6 0 -0.755850 -0.692379 -0.888351 8 1 0 -0.451249 -1.347125 -1.693372 9 6 0 -0.756825 0.691002 -0.890732 10 1 0 -0.449988 1.345120 -1.695243 11 1 0 0.968711 2.445810 0.233592 12 1 0 0.959473 -2.444733 0.242835 13 6 0 2.082785 0.775460 -0.710811 14 1 0 1.879841 1.165179 -1.717448 15 1 0 3.088975 1.136741 -0.457240 16 6 0 2.082026 -0.782181 -0.705399 17 1 0 1.884036 -1.178464 -1.710402 18 1 0 3.086252 -1.142825 -0.443468 19 8 0 -1.799378 -1.144020 -0.083752 20 8 0 -1.797458 1.144657 -0.084910 21 6 0 -2.587120 0.000942 0.209741 22 1 0 -2.850524 0.002136 1.271122 23 1 0 -3.497370 0.001323 -0.415825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528549 0.9986152 0.9271186 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0802659928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001266 0.000179 0.000494 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585350 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017364 -0.000034824 -0.000050895 2 6 0.000057124 0.000014428 0.000064680 3 6 -0.000069122 0.000041397 -0.000039452 4 6 0.000025264 0.000004209 0.000047726 5 1 -0.000031209 0.000005239 -0.000017236 6 1 -0.000009533 0.000000040 -0.000008676 7 6 -0.000067251 0.000018788 -0.000223738 8 1 0.000032078 0.000000357 0.000013499 9 6 0.000280604 -0.000042928 -0.000067558 10 1 -0.000003967 -0.000019198 -0.000031640 11 1 0.000032266 0.000006715 0.000026915 12 1 -0.000012647 0.000002731 -0.000000137 13 6 0.000035232 -0.000005881 -0.000010591 14 1 -0.000001593 -0.000005954 0.000005397 15 1 -0.000009390 0.000006520 0.000001520 16 6 -0.000066267 -0.000018982 -0.000009723 17 1 -0.000004714 0.000003117 -0.000002653 18 1 0.000002930 -0.000003712 -0.000003958 19 8 0.000121323 0.000040575 0.000105180 20 8 -0.000153740 -0.000049340 0.000082093 21 6 -0.000128755 0.000041152 0.000120200 22 1 -0.000030955 -0.000018127 0.000028316 23 1 0.000019685 0.000013679 -0.000029270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280604 RMS 0.000062768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222609 RMS 0.000029917 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00039 0.00235 0.00405 0.00474 Eigenvalues --- 0.01344 0.01448 0.01499 0.01606 0.02305 Eigenvalues --- 0.02371 0.02529 0.02844 0.03214 0.03498 Eigenvalues --- 0.03607 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05475 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08524 0.09188 0.09438 Eigenvalues --- 0.09568 0.10154 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12631 0.14564 0.18600 0.18981 Eigenvalues --- 0.23123 0.25514 0.25797 0.25891 0.28658 Eigenvalues --- 0.29165 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31972 0.32754 0.33972 0.35271 0.35272 Eigenvalues --- 0.35972 0.36064 0.37393 0.38792 0.39107 Eigenvalues --- 0.41528 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56333 0.56117 -0.17434 0.17411 0.15662 D63 R13 D33 D3 D54 1 -0.15621 -0.12361 0.11801 -0.11677 -0.11248 RFO step: Lambda0=1.412507136D-09 Lambda=-3.92493966D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06207170 RMS(Int)= 0.00238171 Iteration 2 RMS(Cart)= 0.00296758 RMS(Int)= 0.00063313 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00063312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 -0.00004 0.00000 -0.00231 -0.00227 2.61111 R2 2.66723 0.00001 0.00000 0.00044 0.00050 2.66773 R3 2.05428 0.00000 0.00000 0.00003 0.00003 2.05431 R4 4.34384 -0.00003 0.00000 -0.01756 -0.01759 4.32625 R5 2.05778 0.00000 0.00000 -0.00056 -0.00056 2.05722 R6 2.86250 -0.00002 0.00000 -0.00066 -0.00061 2.86190 R7 2.61278 0.00002 0.00000 0.00149 0.00151 2.61429 R8 4.35455 -0.00002 0.00000 0.00396 0.00390 4.35845 R9 2.05776 0.00000 0.00000 0.00055 0.00055 2.05831 R10 2.86202 0.00002 0.00000 -0.00001 0.00001 2.86203 R11 2.05432 0.00000 0.00000 -0.00043 -0.00043 2.05389 R12 2.04364 0.00000 0.00000 -0.00005 -0.00005 2.04360 R13 2.61422 -0.00007 0.00000 -0.00118 -0.00172 2.61250 R14 2.63230 0.00006 0.00000 0.00744 0.00736 2.63965 R15 2.04340 0.00001 0.00000 0.00027 0.00027 2.04368 R16 2.63077 0.00022 0.00000 0.00870 0.00853 2.63931 R17 2.07559 -0.00001 0.00000 0.00140 0.00140 2.07699 R18 2.07633 -0.00001 0.00000 -0.00067 -0.00067 2.07566 R19 2.94353 0.00003 0.00000 0.00056 0.00064 2.94417 R20 2.07549 0.00000 0.00000 -0.00184 -0.00184 2.07366 R21 2.07624 0.00000 0.00000 0.00070 0.00070 2.07695 R22 2.68422 0.00007 0.00000 0.00084 0.00118 2.68540 R23 2.68479 0.00001 0.00000 -0.00106 -0.00078 2.68401 R24 2.06656 0.00003 0.00000 0.00086 0.00086 2.06742 R25 2.08718 0.00000 0.00000 0.00050 0.00050 2.08768 A1 2.06854 0.00002 0.00000 -0.00203 -0.00280 2.06575 A2 2.09696 -0.00001 0.00000 0.00302 0.00340 2.10035 A3 2.09039 -0.00001 0.00000 -0.00039 0.00001 2.09040 A4 1.70037 -0.00001 0.00000 0.00438 0.00490 1.70527 A5 2.07692 -0.00001 0.00000 0.00160 0.00164 2.07856 A6 2.10510 0.00002 0.00000 -0.01527 -0.01635 2.08876 A7 1.73595 0.00000 0.00000 -0.01272 -0.01256 1.72339 A8 1.64506 -0.00001 0.00000 0.02585 0.02520 1.67026 A9 2.02353 0.00001 0.00000 0.00623 0.00714 2.03067 A10 1.69775 -0.00002 0.00000 -0.01292 -0.01237 1.68538 A11 2.07721 -0.00001 0.00000 -0.00415 -0.00408 2.07312 A12 2.10675 0.00000 0.00000 0.01728 0.01606 2.12281 A13 1.73599 0.00003 0.00000 0.01721 0.01746 1.75345 A14 1.64238 -0.00001 0.00000 -0.02334 -0.02400 1.61838 A15 2.02381 0.00001 0.00000 -0.00495 -0.00399 2.01982 A16 2.06928 -0.00001 0.00000 0.00237 0.00155 2.07083 A17 2.09021 0.00001 0.00000 -0.00041 -0.00002 2.09018 A18 2.09659 0.00000 0.00000 -0.00530 -0.00497 2.09163 A19 1.54734 0.00000 0.00000 0.01533 0.01580 1.56315 A20 1.86968 0.00001 0.00000 0.00165 0.00045 1.87012 A21 1.78636 -0.00006 0.00000 -0.03449 -0.03389 1.75247 A22 2.21975 0.00001 0.00000 0.00307 0.00270 2.22245 A23 2.03161 0.00003 0.00000 0.00305 0.00324 2.03485 A24 1.90149 -0.00001 0.00000 0.00115 0.00126 1.90275 A25 1.86695 0.00002 0.00000 -0.00032 -0.00151 1.86544 A26 1.54340 0.00002 0.00000 -0.00628 -0.00579 1.53761 A27 1.78608 -0.00001 0.00000 0.01190 0.01259 1.79867 A28 2.22182 -0.00001 0.00000 0.00184 0.00158 2.22340 A29 1.90223 -0.00004 0.00000 -0.00695 -0.00672 1.89551 A30 2.03269 0.00004 0.00000 0.00352 0.00359 2.03628 A31 1.92270 0.00000 0.00000 -0.00816 -0.00706 1.91564 A32 1.88628 0.00000 0.00000 0.01158 0.01271 1.89899 A33 1.96912 -0.00001 0.00000 -0.00239 -0.00599 1.96314 A34 1.83801 0.00000 0.00000 -0.00399 -0.00452 1.83349 A35 1.93683 0.00000 0.00000 0.00103 0.00192 1.93874 A36 1.90546 0.00001 0.00000 0.00229 0.00349 1.90895 A37 1.96919 0.00001 0.00000 0.00218 -0.00152 1.96767 A38 1.92291 0.00000 0.00000 0.00763 0.00890 1.93181 A39 1.88559 0.00000 0.00000 -0.01105 -0.01004 1.87555 A40 1.93662 0.00000 0.00000 -0.00174 -0.00070 1.93592 A41 1.90565 0.00000 0.00000 -0.00151 -0.00040 1.90524 A42 1.83846 0.00000 0.00000 0.00422 0.00368 1.84214 A43 1.84778 0.00009 0.00000 -0.00043 -0.00085 1.84693 A44 1.84750 0.00006 0.00000 0.00236 0.00172 1.84922 A45 1.87319 -0.00010 0.00000 -0.00635 -0.00639 1.86680 A46 1.91240 0.00004 0.00000 0.00225 0.00219 1.91459 A47 1.91803 0.00001 0.00000 -0.00108 -0.00102 1.91702 A48 1.91164 0.00005 0.00000 0.00426 0.00421 1.91586 A49 1.91806 0.00000 0.00000 -0.00211 -0.00206 1.91600 A50 1.92965 0.00001 0.00000 0.00280 0.00280 1.93246 D1 -1.15240 -0.00001 0.00000 -0.01978 -0.01942 -1.17181 D2 -2.98807 0.00000 0.00000 -0.00792 -0.00807 -2.99613 D3 0.58319 -0.00002 0.00000 0.01004 0.00943 0.59262 D4 1.73983 -0.00001 0.00000 -0.01716 -0.01670 1.72312 D5 -0.09584 0.00000 0.00000 -0.00529 -0.00535 -0.10120 D6 -2.80777 -0.00003 0.00000 0.01267 0.01214 -2.79562 D7 -0.00078 0.00001 0.00000 0.03701 0.03704 0.03626 D8 2.89316 0.00000 0.00000 0.02128 0.02137 2.91453 D9 -2.89397 0.00002 0.00000 0.03390 0.03384 -2.86013 D10 -0.00003 0.00000 0.00000 0.01816 0.01817 0.01814 D11 -3.04227 0.00001 0.00000 -0.04668 -0.04677 -3.08904 D12 0.99456 0.00000 0.00000 -0.05608 -0.05583 0.93872 D13 -1.00448 0.00003 0.00000 -0.04286 -0.04287 -1.04736 D14 -0.92772 0.00000 0.00000 -0.04702 -0.04691 -0.97463 D15 3.10911 -0.00001 0.00000 -0.05643 -0.05598 3.05313 D16 1.11007 0.00002 0.00000 -0.04321 -0.04302 1.06705 D17 1.11779 0.00000 0.00000 -0.03694 -0.03615 1.08164 D18 -1.12856 -0.00001 0.00000 -0.04635 -0.04522 -1.17379 D19 -3.12760 0.00002 0.00000 -0.03313 -0.03226 3.12332 D20 -0.55510 0.00002 0.00000 -0.11395 -0.11389 -0.66899 D21 -2.73014 0.00001 0.00000 -0.11911 -0.11869 -2.84883 D22 1.55324 0.00002 0.00000 -0.12203 -0.12213 1.43111 D23 1.21152 0.00000 0.00000 -0.09577 -0.09615 1.11537 D24 -0.96351 0.00000 0.00000 -0.10093 -0.10095 -1.06446 D25 -2.96332 0.00000 0.00000 -0.10385 -0.10439 -3.06771 D26 3.00364 0.00000 0.00000 -0.09563 -0.09577 2.90787 D27 0.82861 -0.00001 0.00000 -0.10079 -0.10056 0.72804 D28 -1.17120 -0.00001 0.00000 -0.10371 -0.10400 -1.27520 D29 1.15173 -0.00002 0.00000 -0.01613 -0.01654 1.13519 D30 -1.74128 0.00000 0.00000 -0.00105 -0.00158 -1.74286 D31 2.98593 0.00000 0.00000 -0.00490 -0.00464 2.98129 D32 0.09292 0.00002 0.00000 0.01018 0.01032 0.10324 D33 -0.57942 0.00000 0.00000 0.01566 0.01636 -0.56307 D34 2.81075 0.00002 0.00000 0.03074 0.03132 2.84207 D35 -0.99805 0.00000 0.00000 -0.05890 -0.05911 -1.05715 D36 3.03862 0.00001 0.00000 -0.05847 -0.05836 2.98026 D37 1.00066 -0.00004 0.00000 -0.06158 -0.06168 0.93897 D38 -3.11219 0.00001 0.00000 -0.05535 -0.05572 3.11527 D39 0.92447 0.00001 0.00000 -0.05492 -0.05497 0.86950 D40 -1.11349 -0.00003 0.00000 -0.05803 -0.05830 -1.17178 D41 1.12579 0.00000 0.00000 -0.04789 -0.04889 1.07690 D42 -1.12073 0.00000 0.00000 -0.04746 -0.04814 -1.16887 D43 3.12449 -0.00005 0.00000 -0.05057 -0.05147 3.07303 D44 2.72160 -0.00001 0.00000 -0.12586 -0.12629 2.59531 D45 -1.56204 -0.00001 0.00000 -0.12849 -0.12842 -1.69046 D46 0.54650 -0.00001 0.00000 -0.11920 -0.11912 0.42739 D47 0.95941 0.00002 0.00000 -0.09944 -0.09940 0.86001 D48 2.95896 0.00002 0.00000 -0.10208 -0.10153 2.85743 D49 -1.21569 0.00002 0.00000 -0.09279 -0.09223 -1.30791 D50 -0.83142 -0.00001 0.00000 -0.10592 -0.10611 -0.93753 D51 1.16812 -0.00001 0.00000 -0.10856 -0.10823 1.05989 D52 -3.00652 -0.00001 0.00000 -0.09927 -0.09893 -3.10545 D53 0.00203 0.00000 0.00000 0.06744 0.06747 0.06950 D54 1.77056 0.00004 0.00000 0.05961 0.05918 1.82974 D55 -1.91697 0.00003 0.00000 0.05705 0.05676 -1.86021 D56 -1.77311 0.00000 0.00000 0.04406 0.04451 -1.72859 D57 -0.00457 0.00003 0.00000 0.03623 0.03622 0.03165 D58 2.59109 0.00002 0.00000 0.03367 0.03380 2.62489 D59 1.92231 -0.00007 0.00000 0.02908 0.02937 1.95168 D60 -2.59234 -0.00003 0.00000 0.02125 0.02108 -2.57127 D61 0.00331 -0.00004 0.00000 0.01869 0.01866 0.02197 D62 2.15668 0.00001 0.00000 -0.01090 -0.01158 2.14510 D63 -2.47371 -0.00001 0.00000 -0.01033 -0.01023 -2.48394 D64 0.18106 0.00004 0.00000 0.00292 0.00297 0.18403 D65 -2.15895 0.00003 0.00000 -0.03524 -0.03441 -2.19335 D66 -0.18623 0.00003 0.00000 -0.03272 -0.03287 -0.21910 D67 2.47583 0.00000 0.00000 -0.03509 -0.03524 2.44059 D68 0.00515 -0.00001 0.00000 0.15543 0.15524 0.16039 D69 2.17267 0.00000 0.00000 0.16579 0.16530 2.33797 D70 -2.09172 0.00000 0.00000 0.16902 0.16913 -1.92259 D71 -2.16221 0.00000 0.00000 0.16719 0.16750 -1.99471 D72 0.00531 0.00000 0.00000 0.17755 0.17757 0.18288 D73 2.02411 0.00000 0.00000 0.18078 0.18139 2.20550 D74 2.10271 -0.00001 0.00000 0.17009 0.16982 2.27253 D75 -2.01295 0.00000 0.00000 0.18045 0.17989 -1.83306 D76 0.00585 0.00000 0.00000 0.18368 0.18371 0.18956 D77 -0.29477 -0.00001 0.00000 -0.02232 -0.02246 -0.31722 D78 -2.36914 -0.00003 0.00000 -0.02499 -0.02500 -2.39414 D79 1.79045 -0.00006 0.00000 -0.02923 -0.02925 1.76120 D80 0.29673 -0.00003 0.00000 0.03412 0.03430 0.33103 D81 2.37159 -0.00002 0.00000 0.03550 0.03554 2.40713 D82 -1.78847 0.00002 0.00000 0.04037 0.04041 -1.74805 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.300012 0.001800 NO RMS Displacement 0.062026 0.001200 NO Predicted change in Energy=-1.170953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273452 -0.220737 0.067940 2 6 0 0.047408 -0.883075 -1.101491 3 6 0 0.115559 1.847723 -1.093798 4 6 0 -0.216055 1.189769 0.077090 5 1 0 -0.776358 -0.745756 0.876158 6 1 0 -0.660252 1.742423 0.900836 7 6 0 -1.731609 -0.172234 -2.354863 8 1 0 -1.388706 -0.787518 -3.175424 9 6 0 -1.748459 1.208725 -2.292362 10 1 0 -1.446991 1.904742 -3.063237 11 1 0 0.014130 2.931489 -1.133136 12 1 0 -0.123153 -1.956337 -1.165837 13 6 0 1.063964 1.239022 -2.105619 14 1 0 0.789364 1.568721 -3.117501 15 1 0 2.070393 1.645206 -1.936571 16 6 0 1.112383 -0.315668 -2.016607 17 1 0 1.046868 -0.767492 -3.014455 18 1 0 2.088807 -0.623924 -1.617188 19 8 0 -2.791503 -0.675196 -1.596689 20 8 0 -2.804387 1.604618 -1.468381 21 6 0 -3.602163 0.445983 -1.272379 22 1 0 -3.914737 0.384620 -0.225747 23 1 0 -4.480683 0.479453 -1.941378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381742 0.000000 3 C 2.404057 2.731659 0.000000 4 C 1.411703 2.398989 1.383421 0.000000 5 H 1.087095 2.146752 3.376740 2.167649 0.000000 6 H 2.167332 3.376883 2.142787 1.086874 2.491009 7 C 2.828171 2.289353 3.013725 3.172752 3.417737 8 H 3.476268 2.524431 3.679739 3.982917 4.097808 9 C 3.128903 3.003155 2.306391 2.821866 3.847661 10 H 3.962211 3.722042 2.514658 3.447904 4.795176 11 H 3.385530 3.814840 1.089212 2.133359 4.264300 12 H 2.134737 1.088634 3.812223 3.384004 2.462098 13 C 2.940057 2.558311 1.514519 2.530829 4.027049 14 H 3.805098 3.259770 2.151099 3.370443 4.874177 15 H 3.604638 3.343954 2.138376 3.080600 4.661773 16 C 2.504972 1.514450 2.554504 2.900802 3.481437 17 H 3.397550 2.161414 3.375738 3.870852 4.296684 18 H 2.929587 2.121417 3.205726 3.387100 3.800103 19 O 3.052556 2.889264 3.881885 3.593405 3.190730 20 O 3.478194 3.802100 2.953896 3.043032 3.890247 21 C 3.649834 3.887798 3.977214 3.720217 3.744546 22 H 3.702927 4.251185 4.374640 3.797397 3.513028 23 H 4.714702 4.802655 4.869907 4.771353 4.812657 6 7 8 9 10 6 H 0.000000 7 C 3.925977 0.000000 8 H 4.852540 1.081424 0.000000 9 C 3.415486 1.382475 2.212286 0.000000 10 H 4.044648 2.212832 2.695227 1.081466 0.000000 11 H 2.450655 3.764746 4.468770 2.723681 2.629520 12 H 4.270883 2.680287 2.646924 3.732064 4.501178 13 C 3.502157 3.141496 3.356626 2.818779 2.768593 14 H 4.275347 3.157190 3.209238 2.692768 2.262110 15 H 3.939130 4.234769 4.406616 3.860146 3.702529 16 C 3.986156 2.867626 2.796595 3.253341 3.546272 17 H 4.954133 2.917075 2.440969 3.498672 3.655481 18 H 4.415582 3.917112 3.814178 4.305702 4.581165 19 O 4.077345 1.396844 2.114913 2.262976 3.257998 20 O 3.198358 2.256969 3.261973 1.396661 2.115695 21 C 3.880523 2.247874 3.168991 2.249080 3.159100 22 H 3.701957 3.099883 4.056518 3.105287 4.056093 23 H 4.926354 2.855359 3.562079 2.849574 3.534586 11 12 13 14 15 11 H 0.000000 12 H 4.889863 0.000000 13 C 2.216374 3.535924 0.000000 14 H 2.528997 4.131310 1.099096 0.000000 15 H 2.555043 4.286815 1.098390 1.743984 0.000000 16 C 3.539873 2.223096 1.557989 2.206180 2.183853 17 H 4.276490 2.489918 2.202811 2.352619 2.833822 18 H 4.144821 2.621414 2.181613 2.957563 2.291570 19 O 4.592889 2.991161 4.334497 4.491174 5.397945 20 O 3.133212 4.467768 3.937496 3.954230 4.897380 21 C 4.390297 4.229185 4.805824 4.893928 5.835853 22 H 4.769265 4.554115 5.389934 5.647381 6.351202 23 H 5.183539 5.051990 5.598842 5.508463 6.653991 16 17 18 19 20 16 C 0.000000 17 H 1.097333 0.000000 18 H 1.099073 1.748887 0.000000 19 O 3.942830 4.092880 4.880622 0.000000 20 O 4.396491 4.780106 5.378837 2.283458 0.000000 21 C 4.833315 5.110855 5.800925 1.421053 1.420316 22 H 5.382334 5.807046 6.244662 2.065030 2.065287 23 H 5.649802 5.767164 6.669388 2.074935 2.073569 21 22 23 21 C 0.000000 22 H 1.094032 0.000000 23 H 1.104752 1.809054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768788 -0.655153 1.483335 2 6 0 1.057446 -1.358145 0.329346 3 6 0 1.142871 1.370858 0.244450 4 6 0 0.835224 0.754441 1.444131 5 1 0 0.282066 -1.149525 2.320277 6 1 0 0.414317 1.337223 2.259298 7 6 0 -0.746534 -0.676711 -0.904527 8 1 0 -0.427206 -1.321267 -1.712026 9 6 0 -0.753232 0.705645 -0.887681 10 1 0 -0.465922 1.373577 -1.688237 11 1 0 1.047324 2.453412 0.171444 12 1 0 0.878674 -2.431720 0.304847 13 6 0 2.062986 0.722269 -0.768709 14 1 0 1.766348 1.020168 -1.784225 15 1 0 3.075693 1.126721 -0.637167 16 6 0 2.103776 -0.828919 -0.629127 17 1 0 2.011597 -1.313103 -1.609539 18 1 0 3.087518 -1.130646 -0.242898 19 8 0 -1.791132 -1.146769 -0.105131 20 8 0 -1.786661 1.136080 -0.052569 21 6 0 -2.586768 -0.009761 0.200758 22 1 0 -2.874612 -0.034183 1.255963 23 1 0 -3.480801 0.007710 -0.447991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9577592 1.0027211 0.9309474 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7116135726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012011 0.001791 0.002946 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490298453 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460174 0.000563940 0.000771196 2 6 0.000404803 -0.000527140 -0.000582954 3 6 0.000211725 0.000282627 0.000589765 4 6 0.000028012 -0.000109771 -0.000769143 5 1 0.000153908 0.000050235 0.000071315 6 1 0.000231809 0.000048793 0.000206144 7 6 -0.000819985 -0.000916631 0.002213460 8 1 -0.000575769 -0.000047188 -0.000046488 9 6 -0.003531015 0.000660824 0.001648097 10 1 0.000072247 0.000167649 0.000345896 11 1 -0.000370235 -0.000067088 -0.000232441 12 1 0.000173311 -0.000064551 0.000011596 13 6 0.000000548 -0.000949963 -0.000023038 14 1 0.000374996 -0.000104690 -0.000127440 15 1 0.000154861 -0.000324712 0.000527221 16 6 0.000411866 0.000847581 -0.000063639 17 1 -0.000332719 0.000127768 -0.000172256 18 1 0.000157796 0.000225292 -0.000304206 19 8 -0.000070448 -0.000360038 -0.000960445 20 8 0.001496178 0.000750266 -0.001058660 21 6 0.002011500 -0.000292185 -0.002029290 22 1 0.000487743 0.000214564 -0.000376070 23 1 -0.000210955 -0.000175583 0.000361383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531015 RMS 0.000784080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001854 RMS 0.000445976 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00068 0.00244 0.00407 0.00479 Eigenvalues --- 0.01344 0.01449 0.01500 0.01607 0.02305 Eigenvalues --- 0.02371 0.02529 0.02845 0.03215 0.03499 Eigenvalues --- 0.03603 0.04078 0.04362 0.04643 0.05186 Eigenvalues --- 0.05189 0.05474 0.07196 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09174 0.09429 Eigenvalues --- 0.09579 0.10148 0.10658 0.10960 0.11797 Eigenvalues --- 0.11860 0.12618 0.14545 0.18527 0.18972 Eigenvalues --- 0.23061 0.25500 0.25737 0.25825 0.28627 Eigenvalues --- 0.29069 0.29882 0.30409 0.31505 0.31908 Eigenvalues --- 0.31954 0.32755 0.33974 0.35271 0.35272 Eigenvalues --- 0.35971 0.36064 0.37429 0.38792 0.39118 Eigenvalues --- 0.41501 0.41561 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56267 0.56157 0.17442 -0.17435 -0.15669 D67 R13 D33 D3 D54 1 0.15617 -0.12343 0.11934 -0.11557 -0.11401 RFO step: Lambda0=6.720588826D-07 Lambda=-4.41614134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03938058 RMS(Int)= 0.00098232 Iteration 2 RMS(Cart)= 0.00121843 RMS(Int)= 0.00025937 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61111 0.00086 0.00000 0.00296 0.00294 2.61406 R2 2.66773 -0.00010 0.00000 -0.00051 -0.00054 2.66719 R3 2.05431 -0.00004 0.00000 -0.00012 -0.00012 2.05419 R4 4.32625 0.00043 0.00000 0.00063 0.00064 4.32689 R5 2.05722 0.00004 0.00000 0.00042 0.00042 2.05764 R6 2.86190 0.00034 0.00000 0.00087 0.00092 2.86281 R7 2.61429 -0.00039 0.00000 -0.00158 -0.00159 2.61270 R8 4.35845 0.00044 0.00000 0.00906 0.00902 4.36747 R9 2.05831 -0.00002 0.00000 -0.00045 -0.00045 2.05786 R10 2.86203 0.00037 0.00000 0.00011 0.00013 2.86216 R11 2.05389 0.00009 0.00000 0.00044 0.00044 2.05433 R12 2.04360 -0.00012 0.00000 0.00027 0.00027 2.04387 R13 2.61250 0.00120 0.00000 0.00243 0.00224 2.61474 R14 2.63965 -0.00195 0.00000 -0.00505 -0.00507 2.63458 R15 2.04368 -0.00012 0.00000 -0.00040 -0.00040 2.04328 R16 2.63931 -0.00300 0.00000 -0.00948 -0.00954 2.62977 R17 2.07699 -0.00001 0.00000 -0.00093 -0.00093 2.07606 R18 2.07566 0.00010 0.00000 0.00061 0.00061 2.07627 R19 2.94417 -0.00118 0.00000 -0.00186 -0.00177 2.94240 R20 2.07366 0.00012 0.00000 0.00131 0.00131 2.07497 R21 2.07695 -0.00003 0.00000 -0.00058 -0.00058 2.07636 R22 2.68540 -0.00087 0.00000 -0.00233 -0.00221 2.68319 R23 2.68401 -0.00034 0.00000 0.00113 0.00123 2.68524 R24 2.06742 -0.00051 0.00000 -0.00097 -0.00097 2.06645 R25 2.08768 -0.00006 0.00000 -0.00036 -0.00036 2.08731 A1 2.06575 -0.00021 0.00000 0.00166 0.00134 2.06709 A2 2.10035 0.00018 0.00000 -0.00202 -0.00186 2.09849 A3 2.09040 0.00005 0.00000 -0.00014 0.00002 2.09042 A4 1.70527 -0.00011 0.00000 -0.00150 -0.00128 1.70399 A5 2.07856 0.00016 0.00000 -0.00130 -0.00128 2.07728 A6 2.08876 -0.00018 0.00000 0.01016 0.00972 2.09848 A7 1.72339 -0.00005 0.00000 0.00791 0.00796 1.73136 A8 1.67026 0.00026 0.00000 -0.01403 -0.01429 1.65597 A9 2.03067 -0.00002 0.00000 -0.00553 -0.00512 2.02554 A10 1.68538 0.00003 0.00000 0.00498 0.00523 1.69062 A11 2.07312 0.00012 0.00000 0.00359 0.00358 2.07670 A12 2.12281 -0.00021 0.00000 -0.00991 -0.01035 2.11246 A13 1.75345 -0.00024 0.00000 -0.01150 -0.01139 1.74206 A14 1.61838 0.00026 0.00000 0.01561 0.01527 1.63365 A15 2.01982 0.00006 0.00000 0.00247 0.00290 2.02272 A16 2.07083 0.00018 0.00000 0.00037 0.00003 2.07086 A17 2.09018 -0.00009 0.00000 -0.00040 -0.00026 2.08992 A18 2.09163 -0.00004 0.00000 0.00307 0.00319 2.09482 A19 1.56315 0.00002 0.00000 -0.00610 -0.00590 1.55725 A20 1.87012 -0.00011 0.00000 0.00368 0.00322 1.87335 A21 1.75247 0.00041 0.00000 0.02344 0.02365 1.77612 A22 2.22245 -0.00007 0.00000 -0.00450 -0.00468 2.21777 A23 2.03485 -0.00037 0.00000 -0.00358 -0.00359 2.03126 A24 1.90275 0.00027 0.00000 -0.00166 -0.00165 1.90110 A25 1.86544 -0.00022 0.00000 -0.00173 -0.00219 1.86325 A26 1.53761 -0.00006 0.00000 -0.00090 -0.00070 1.53691 A27 1.79867 0.00008 0.00000 -0.00781 -0.00756 1.79111 A28 2.22340 -0.00004 0.00000 0.00063 0.00046 2.22386 A29 1.89551 0.00058 0.00000 0.00574 0.00588 1.90138 A30 2.03628 -0.00046 0.00000 -0.00141 -0.00142 2.03486 A31 1.91564 0.00006 0.00000 0.00455 0.00499 1.92064 A32 1.89899 -0.00007 0.00000 -0.00959 -0.00912 1.88987 A33 1.96314 0.00036 0.00000 0.00692 0.00544 1.96857 A34 1.83349 0.00015 0.00000 0.00357 0.00335 1.83684 A35 1.93874 -0.00026 0.00000 -0.00213 -0.00176 1.93698 A36 1.90895 -0.00025 0.00000 -0.00385 -0.00336 1.90559 A37 1.96767 0.00001 0.00000 0.00314 0.00166 1.96933 A38 1.93181 0.00004 0.00000 -0.00660 -0.00608 1.92573 A39 1.87555 0.00017 0.00000 0.00631 0.00671 1.88226 A40 1.93592 -0.00006 0.00000 -0.00032 0.00009 1.93601 A41 1.90524 -0.00022 0.00000 -0.00104 -0.00060 1.90465 A42 1.84214 0.00006 0.00000 -0.00150 -0.00171 1.84043 A43 1.84693 -0.00137 0.00000 0.00007 -0.00007 1.84686 A44 1.84922 -0.00126 0.00000 -0.00248 -0.00272 1.84650 A45 1.86680 0.00169 0.00000 0.00547 0.00545 1.87225 A46 1.91459 -0.00062 0.00000 -0.00120 -0.00122 1.91338 A47 1.91702 -0.00017 0.00000 0.00104 0.00105 1.91807 A48 1.91586 -0.00087 0.00000 -0.00499 -0.00501 1.91085 A49 1.91600 0.00002 0.00000 0.00204 0.00205 1.91805 A50 1.93246 -0.00001 0.00000 -0.00212 -0.00212 1.93034 D1 -1.17181 -0.00018 0.00000 0.01183 0.01194 -1.15987 D2 -2.99613 -0.00011 0.00000 0.00378 0.00370 -2.99244 D3 0.59262 0.00001 0.00000 -0.00307 -0.00331 0.58931 D4 1.72312 -0.00005 0.00000 0.00955 0.00972 1.73284 D5 -0.10120 0.00003 0.00000 0.00150 0.00148 -0.09972 D6 -2.79562 0.00014 0.00000 -0.00535 -0.00553 -2.80116 D7 0.03626 -0.00003 0.00000 -0.02620 -0.02616 0.01009 D8 2.91453 0.00019 0.00000 -0.01291 -0.01285 2.90168 D9 -2.86013 -0.00018 0.00000 -0.02366 -0.02367 -2.88380 D10 0.01814 0.00004 0.00000 -0.01037 -0.01037 0.00778 D11 -3.08904 -0.00003 0.00000 0.02719 0.02712 -3.06192 D12 0.93872 0.00006 0.00000 0.03352 0.03368 0.97240 D13 -1.04736 -0.00037 0.00000 0.02430 0.02426 -1.02310 D14 -0.97463 0.00010 0.00000 0.02743 0.02745 -0.94718 D15 3.05313 0.00019 0.00000 0.03376 0.03401 3.08714 D16 1.06705 -0.00024 0.00000 0.02454 0.02459 1.09164 D17 1.08164 0.00012 0.00000 0.02010 0.02043 1.10207 D18 -1.17379 0.00022 0.00000 0.02643 0.02699 -1.14679 D19 3.12332 -0.00022 0.00000 0.01720 0.01757 3.14089 D20 -0.66899 0.00007 0.00000 0.07085 0.07082 -0.59817 D21 -2.84883 0.00010 0.00000 0.07402 0.07416 -2.77467 D22 1.43111 -0.00008 0.00000 0.07569 0.07562 1.50674 D23 1.11537 0.00006 0.00000 0.06290 0.06273 1.17810 D24 -1.06446 0.00009 0.00000 0.06607 0.06607 -0.99839 D25 -3.06771 -0.00009 0.00000 0.06774 0.06754 -3.00017 D26 2.90787 0.00014 0.00000 0.06327 0.06320 2.97107 D27 0.72804 0.00017 0.00000 0.06644 0.06654 0.79458 D28 -1.27520 -0.00001 0.00000 0.06811 0.06800 -1.20720 D29 1.13519 0.00027 0.00000 0.01090 0.01072 1.14591 D30 -1.74286 0.00006 0.00000 -0.00187 -0.00209 -1.74495 D31 2.98129 0.00004 0.00000 0.00139 0.00149 2.98278 D32 0.10324 -0.00017 0.00000 -0.01137 -0.01132 0.09192 D33 -0.56307 -0.00002 0.00000 -0.00892 -0.00862 -0.57168 D34 2.84207 -0.00022 0.00000 -0.02168 -0.02143 2.82064 D35 -1.05715 -0.00012 0.00000 0.03607 0.03591 -1.02125 D36 2.98026 -0.00001 0.00000 0.03607 0.03610 3.01636 D37 0.93897 0.00047 0.00000 0.03837 0.03832 0.97729 D38 3.11527 -0.00020 0.00000 0.03371 0.03349 -3.13442 D39 0.86950 -0.00009 0.00000 0.03372 0.03369 0.90319 D40 -1.17178 0.00039 0.00000 0.03602 0.03591 -1.13588 D41 1.07690 -0.00028 0.00000 0.02925 0.02877 1.10567 D42 -1.16887 -0.00018 0.00000 0.02925 0.02896 -1.13991 D43 3.07303 0.00030 0.00000 0.03155 0.03118 3.10421 D44 2.59531 0.00012 0.00000 0.08036 0.08017 2.67548 D45 -1.69046 0.00029 0.00000 0.08178 0.08180 -1.60866 D46 0.42739 0.00016 0.00000 0.07478 0.07478 0.50216 D47 0.86001 -0.00005 0.00000 0.06608 0.06608 0.92609 D48 2.85743 0.00012 0.00000 0.06750 0.06771 2.92514 D49 -1.30791 -0.00001 0.00000 0.06051 0.06069 -1.24723 D50 -0.93753 0.00008 0.00000 0.07069 0.07063 -0.86690 D51 1.05989 0.00025 0.00000 0.07211 0.07226 1.13215 D52 -3.10545 0.00012 0.00000 0.06512 0.06523 -3.04022 D53 0.06950 -0.00010 0.00000 -0.04101 -0.04101 0.02849 D54 1.82974 -0.00038 0.00000 -0.04338 -0.04357 1.78617 D55 -1.86021 -0.00034 0.00000 -0.03381 -0.03394 -1.89414 D56 -1.72859 0.00000 0.00000 -0.03370 -0.03350 -1.76209 D57 0.03165 -0.00029 0.00000 -0.03606 -0.03606 -0.00441 D58 2.62489 -0.00024 0.00000 -0.02650 -0.02643 2.59846 D59 1.95168 0.00044 0.00000 -0.01322 -0.01311 1.93856 D60 -2.57127 0.00015 0.00000 -0.01559 -0.01567 -2.58694 D61 0.02197 0.00020 0.00000 -0.00603 -0.00604 0.01593 D62 2.14510 0.00004 0.00000 0.00786 0.00763 2.15273 D63 -2.48394 0.00019 0.00000 0.01223 0.01226 -2.47168 D64 0.18403 -0.00012 0.00000 -0.00617 -0.00614 0.17789 D65 -2.19335 -0.00013 0.00000 0.01960 0.01990 -2.17345 D66 -0.21910 -0.00012 0.00000 0.01628 0.01622 -0.20288 D67 2.44059 0.00003 0.00000 0.02509 0.02502 2.46561 D68 0.16039 -0.00009 0.00000 -0.09778 -0.09786 0.06253 D69 2.33797 -0.00007 0.00000 -0.10438 -0.10457 2.23340 D70 -1.92259 -0.00016 0.00000 -0.10699 -0.10695 -2.02954 D71 -1.99471 -0.00023 0.00000 -0.10723 -0.10710 -2.10181 D72 0.18288 -0.00021 0.00000 -0.11382 -0.11382 0.06906 D73 2.20550 -0.00031 0.00000 -0.11644 -0.11620 2.08930 D74 2.27253 -0.00011 0.00000 -0.10805 -0.10817 2.16436 D75 -1.83306 -0.00009 0.00000 -0.11465 -0.11488 -1.94795 D76 0.18956 -0.00019 0.00000 -0.11726 -0.11726 0.07230 D77 -0.31722 -0.00025 0.00000 0.01542 0.01537 -0.30185 D78 -2.39414 0.00014 0.00000 0.01888 0.01887 -2.37527 D79 1.76120 0.00067 0.00000 0.02162 0.02161 1.78281 D80 0.33103 0.00041 0.00000 -0.01960 -0.01954 0.31149 D81 2.40713 0.00018 0.00000 -0.02060 -0.02060 2.38654 D82 -1.74805 -0.00038 0.00000 -0.02515 -0.02514 -1.77319 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.194642 0.001800 NO RMS Displacement 0.039347 0.001200 NO Predicted change in Energy=-2.713324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254443 -0.221693 0.074010 2 6 0 0.064080 -0.883420 -1.098243 3 6 0 0.097564 1.849425 -1.092833 4 6 0 -0.230617 1.189521 0.076933 5 1 0 -0.734088 -0.755136 0.890722 6 1 0 -0.685838 1.734914 0.899807 7 6 0 -1.737793 -0.197976 -2.333601 8 1 0 -1.406587 -0.834616 -3.142788 9 6 0 -1.750034 1.185464 -2.312268 10 1 0 -1.428496 1.857496 -3.095916 11 1 0 -0.026458 2.930212 -1.141646 12 1 0 -0.085952 -1.960428 -1.154348 13 6 0 1.081142 1.251413 -2.077176 14 1 0 0.872081 1.621425 -3.090245 15 1 0 2.084329 1.627510 -1.833571 16 6 0 1.096414 -0.305216 -2.044288 17 1 0 0.964914 -0.720068 -3.052389 18 1 0 2.086244 -0.648655 -1.713277 19 8 0 -2.803209 -0.671427 -1.569134 20 8 0 -2.808982 1.615642 -1.518442 21 6 0 -3.605283 0.463532 -1.278250 22 1 0 -3.906394 0.440922 -0.227246 23 1 0 -4.492228 0.475719 -1.936452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383300 0.000000 3 C 2.403115 2.733055 0.000000 4 C 1.411418 2.401035 1.382580 0.000000 5 H 1.087032 2.146978 3.377850 2.167354 0.000000 6 H 2.167106 3.377906 2.144165 1.087106 2.490533 7 C 2.827982 2.289692 3.016603 3.163448 3.422588 8 H 3.471441 2.519009 3.697143 3.980784 4.089961 9 C 3.148207 3.007515 2.311165 2.831417 3.880364 10 H 3.968609 3.705550 2.518188 3.456599 4.816776 11 H 3.385897 3.814953 1.088974 2.134624 4.267674 12 H 2.135522 1.088855 3.814766 3.385138 2.460715 13 C 2.929408 2.559343 1.514587 2.522841 4.016182 14 H 3.831273 3.300786 2.154418 3.381346 4.906722 15 H 3.539529 3.305583 2.131941 3.033287 4.587182 16 C 2.513758 1.514936 2.558407 2.914589 3.488187 17 H 3.392578 2.157978 3.345811 3.855967 4.293712 18 H 2.975821 2.126624 3.252722 3.457107 3.840107 19 O 3.065680 2.913422 3.872473 3.576436 3.215457 20 O 3.526666 3.830974 2.946831 3.061824 3.966087 21 C 3.677808 3.912916 3.958050 3.708362 3.799125 22 H 3.723783 4.275182 4.331836 3.763543 3.569864 23 H 4.742063 4.828022 4.864664 4.767028 4.861228 6 7 8 9 10 6 H 0.000000 7 C 3.911214 0.000000 8 H 4.844021 1.081569 0.000000 9 C 3.428095 1.383659 2.210983 0.000000 10 H 4.066002 2.213990 2.692609 1.081257 0.000000 11 H 2.455819 3.759652 4.481435 2.717575 2.633554 12 H 4.270242 2.688020 2.639209 3.742537 4.488725 13 C 3.495485 3.180075 3.416993 2.841685 2.775509 14 H 4.284916 3.270195 3.350705 2.769620 2.312664 15 H 3.893162 4.265096 4.467953 3.889330 3.739833 16 C 4.000781 2.850953 2.784238 3.224315 3.486892 17 H 4.936777 2.844971 2.375986 3.398496 3.517690 18 H 4.493779 3.900150 3.778618 4.294160 4.532756 19 O 4.045912 1.394159 2.110349 2.260414 3.258274 20 O 3.220232 2.258570 3.257142 1.391612 2.110132 21 C 3.857914 2.244745 3.161638 2.243286 3.159976 22 H 3.649197 3.089944 4.046779 3.090558 4.046718 23 H 4.911063 2.863304 3.562781 2.857378 3.555295 11 12 13 14 15 11 H 0.000000 12 H 4.891018 0.000000 13 C 2.218188 3.539724 0.000000 14 H 2.513431 4.182726 1.098602 0.000000 15 H 2.575114 4.247913 1.098715 1.746085 0.000000 16 C 3.541695 2.220294 1.557052 2.203702 2.180782 17 H 4.237724 2.499074 2.202564 2.343639 2.872235 18 H 4.195064 2.598381 2.180117 2.919503 2.279343 19 O 4.567811 3.035961 4.363898 4.591156 5.407686 20 O 3.100405 4.509516 3.946887 4.002602 4.903462 21 C 4.348696 4.275117 4.818882 4.966974 5.833944 22 H 4.699638 4.606710 5.380953 5.694223 6.314826 23 H 5.157456 5.095270 5.628851 5.605327 6.677448 16 17 18 19 20 16 C 0.000000 17 H 1.098027 0.000000 18 H 1.098764 1.748056 0.000000 19 O 3.945497 4.049835 4.891631 0.000000 20 O 4.383871 4.695831 5.397059 2.287638 0.000000 21 C 4.825323 5.043330 5.815470 1.419883 1.420966 22 H 5.374611 5.749693 6.269544 2.062765 2.061909 23 H 5.643971 5.696984 6.677599 2.074524 2.075445 21 22 23 21 C 0.000000 22 H 1.093521 0.000000 23 H 1.104559 1.807152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796377 -0.678698 1.477078 2 6 0 1.079568 -1.362375 0.308357 3 6 0 1.125286 1.369949 0.264715 4 6 0 0.826521 0.732217 1.454490 5 1 0 0.337046 -1.195419 2.315918 6 1 0 0.396551 1.294142 2.279819 7 6 0 -0.752587 -0.689796 -0.888946 8 1 0 -0.446610 -1.342105 -1.695583 9 6 0 -0.758111 0.693849 -0.891654 10 1 0 -0.455302 1.350490 -1.695548 11 1 0 1.004752 2.450314 0.200298 12 1 0 0.923281 -2.439450 0.275370 13 6 0 2.078729 0.749998 -0.735575 14 1 0 1.843491 1.103263 -1.748883 15 1 0 3.089898 1.125367 -0.526265 16 6 0 2.088009 -0.805875 -0.675709 17 1 0 1.926965 -1.237638 -1.672357 18 1 0 3.085049 -1.148330 -0.366001 19 8 0 -1.798635 -1.144573 -0.087297 20 8 0 -1.792885 1.143034 -0.076754 21 6 0 -2.587362 -0.000777 0.205464 22 1 0 -2.859515 -0.003530 1.264573 23 1 0 -3.492033 0.004254 -0.428252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546533 0.9996678 0.9278435 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2601681678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005512 -0.001276 -0.001179 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557885 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012388 0.000007706 -0.000114124 2 6 0.000019006 0.000142688 0.000095084 3 6 -0.000065045 -0.000123004 -0.000068299 4 6 0.000060813 -0.000013911 0.000069407 5 1 0.000020154 -0.000005675 0.000011668 6 1 0.000018074 -0.000000456 0.000004572 7 6 -0.000073392 0.000063491 0.000001321 8 1 -0.000024184 -0.000023230 0.000004723 9 6 0.000249138 -0.000107154 0.000044450 10 1 0.000021985 -0.000006412 -0.000007370 11 1 -0.000037175 -0.000005781 -0.000017455 12 1 0.000030789 -0.000002455 0.000000665 13 6 0.000003599 0.000171263 -0.000014096 14 1 0.000090913 0.000085546 -0.000002546 15 1 -0.000029815 0.000002266 0.000060629 16 6 -0.000013833 -0.000134234 0.000067469 17 1 -0.000098376 0.000008371 0.000015968 18 1 0.000005080 -0.000096365 -0.000110731 19 8 0.000084606 -0.000088714 -0.000013726 20 8 -0.000263928 0.000009236 -0.000086503 21 6 0.000020481 0.000110587 0.000054369 22 1 -0.000008835 -0.000028591 0.000000904 23 1 0.000002334 0.000034828 0.000003621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263928 RMS 0.000074232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146892 RMS 0.000034112 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 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00057 0.00126 0.00261 0.00423 Eigenvalues --- 0.01344 0.01449 0.01500 0.01607 0.02304 Eigenvalues --- 0.02372 0.02529 0.02844 0.03215 0.03499 Eigenvalues --- 0.03607 0.04080 0.04363 0.04644 0.05188 Eigenvalues --- 0.05190 0.05475 0.07197 0.07200 0.07503 Eigenvalues --- 0.07546 0.07942 0.08524 0.09182 0.09434 Eigenvalues --- 0.09582 0.10109 0.10657 0.10958 0.11803 Eigenvalues --- 0.11867 0.12627 0.14562 0.18588 0.18975 Eigenvalues --- 0.23102 0.25513 0.25751 0.25881 0.28656 Eigenvalues --- 0.29129 0.29884 0.30412 0.31509 0.31909 Eigenvalues --- 0.31957 0.32744 0.33970 0.35271 0.35272 Eigenvalues --- 0.35972 0.36063 0.37430 0.38792 0.39118 Eigenvalues --- 0.41528 0.41572 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56235 0.56158 0.17480 -0.17471 -0.15494 D67 R13 D33 D3 D46 1 0.15403 -0.12365 0.11854 -0.11647 -0.11316 RFO step: Lambda0=1.749789459D-08 Lambda=-5.98680667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02485399 RMS(Int)= 0.00035963 Iteration 2 RMS(Cart)= 0.00044595 RMS(Int)= 0.00010272 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 -0.00008 0.00000 -0.00238 -0.00234 2.61172 R2 2.66719 -0.00003 0.00000 -0.00012 -0.00003 2.66716 R3 2.05419 0.00000 0.00000 0.00016 0.00016 2.05435 R4 4.32689 -0.00001 0.00000 0.03506 0.03503 4.36192 R5 2.05764 0.00000 0.00000 0.00009 0.00009 2.05773 R6 2.86281 -0.00007 0.00000 -0.00117 -0.00120 2.86162 R7 2.61270 0.00002 0.00000 0.00086 0.00090 2.61360 R8 4.36747 0.00000 0.00000 -0.03097 -0.03097 4.33650 R9 2.05786 0.00000 0.00000 0.00001 0.00001 2.05788 R10 2.86216 -0.00005 0.00000 0.00034 0.00032 2.86247 R11 2.05433 0.00000 0.00000 -0.00016 -0.00016 2.05418 R12 2.04387 0.00000 0.00000 -0.00056 -0.00056 2.04331 R13 2.61474 -0.00004 0.00000 -0.00081 -0.00091 2.61383 R14 2.63458 -0.00001 0.00000 -0.00414 -0.00417 2.63041 R15 2.04328 0.00001 0.00000 0.00055 0.00055 2.04383 R16 2.62977 0.00014 0.00000 0.00473 0.00471 2.63448 R17 2.07606 0.00001 0.00000 -0.00042 -0.00042 2.07564 R18 2.07627 -0.00001 0.00000 -0.00017 -0.00017 2.07610 R19 2.94240 0.00015 0.00000 0.00220 0.00214 2.94455 R20 2.07497 -0.00001 0.00000 0.00051 0.00051 2.07548 R21 2.07636 0.00000 0.00000 0.00004 0.00004 2.07641 R22 2.68319 0.00008 0.00000 0.00272 0.00277 2.68596 R23 2.68524 -0.00008 0.00000 -0.00254 -0.00248 2.68275 R24 2.06645 0.00000 0.00000 -0.00007 -0.00007 2.06639 R25 2.08731 0.00000 0.00000 0.00008 0.00008 2.08739 A1 2.06709 0.00002 0.00000 0.00261 0.00250 2.06958 A2 2.09849 -0.00001 0.00000 -0.00190 -0.00185 2.09665 A3 2.09042 -0.00001 0.00000 -0.00032 -0.00026 2.09016 A4 1.70399 0.00004 0.00000 -0.00733 -0.00727 1.69673 A5 2.07728 0.00000 0.00000 0.00015 0.00016 2.07743 A6 2.09848 0.00003 0.00000 0.00883 0.00859 2.10707 A7 1.73136 -0.00001 0.00000 0.00428 0.00432 1.73568 A8 1.65597 -0.00003 0.00000 -0.01396 -0.01401 1.64197 A9 2.02554 -0.00003 0.00000 -0.00162 -0.00156 2.02399 A10 1.69062 0.00004 0.00000 0.01149 0.01154 1.70216 A11 2.07670 0.00000 0.00000 -0.00045 -0.00042 2.07628 A12 2.11246 0.00003 0.00000 -0.00610 -0.00638 2.10609 A13 1.74206 0.00000 0.00000 -0.00594 -0.00589 1.73617 A14 1.63365 -0.00002 0.00000 0.01059 0.01056 1.64420 A15 2.02272 -0.00003 0.00000 -0.00009 -0.00001 2.02271 A16 2.07086 -0.00002 0.00000 -0.00275 -0.00286 2.06801 A17 2.08992 0.00001 0.00000 0.00062 0.00067 2.09059 A18 2.09482 0.00001 0.00000 0.00207 0.00212 2.09694 A19 1.55725 -0.00002 0.00000 -0.01644 -0.01631 1.54094 A20 1.87335 -0.00001 0.00000 -0.00832 -0.00854 1.86481 A21 1.77612 0.00001 0.00000 0.00756 0.00771 1.78382 A22 2.21777 0.00002 0.00000 0.00577 0.00561 2.22338 A23 2.03126 -0.00003 0.00000 0.00291 0.00290 2.03416 A24 1.90110 0.00002 0.00000 0.00180 0.00176 1.90286 A25 1.86325 0.00000 0.00000 0.00863 0.00842 1.87167 A26 1.53691 -0.00001 0.00000 0.01164 0.01174 1.54865 A27 1.79111 0.00006 0.00000 -0.00372 -0.00358 1.78753 A28 2.22386 0.00002 0.00000 -0.00479 -0.00490 2.21896 A29 1.90138 -0.00003 0.00000 -0.00127 -0.00132 1.90007 A30 2.03486 -0.00001 0.00000 -0.00342 -0.00344 2.03142 A31 1.92064 -0.00001 0.00000 0.00126 0.00144 1.92208 A32 1.88987 0.00001 0.00000 -0.00365 -0.00350 1.88638 A33 1.96857 -0.00005 0.00000 0.00054 -0.00001 1.96856 A34 1.83684 -0.00003 0.00000 0.00119 0.00111 1.83795 A35 1.93698 0.00005 0.00000 -0.00005 0.00009 1.93707 A36 1.90559 0.00003 0.00000 0.00065 0.00084 1.90643 A37 1.96933 -0.00001 0.00000 0.00029 -0.00027 1.96906 A38 1.92573 -0.00002 0.00000 -0.00312 -0.00293 1.92279 A39 1.88226 -0.00001 0.00000 0.00332 0.00349 1.88575 A40 1.93601 0.00002 0.00000 0.00072 0.00087 1.93687 A41 1.90465 0.00004 0.00000 0.00138 0.00157 1.90621 A42 1.84043 -0.00002 0.00000 -0.00265 -0.00274 1.83770 A43 1.84686 0.00001 0.00000 -0.00158 -0.00169 1.84517 A44 1.84650 0.00001 0.00000 0.00032 0.00023 1.84672 A45 1.87225 -0.00001 0.00000 0.00001 0.00000 1.87225 A46 1.91338 0.00000 0.00000 -0.00254 -0.00255 1.91083 A47 1.91807 0.00001 0.00000 0.00006 0.00008 1.91815 A48 1.91085 0.00003 0.00000 0.00307 0.00306 1.91391 A49 1.91805 -0.00003 0.00000 -0.00042 -0.00041 1.91764 A50 1.93034 0.00000 0.00000 -0.00017 -0.00017 1.93017 D1 -1.15987 0.00001 0.00000 0.00764 0.00771 -1.15216 D2 -2.99244 0.00000 0.00000 0.00702 0.00700 -2.98543 D3 0.58931 0.00001 0.00000 -0.01126 -0.01137 0.57795 D4 1.73284 0.00002 0.00000 0.00934 0.00942 1.74226 D5 -0.09972 0.00000 0.00000 0.00872 0.00871 -0.09101 D6 -2.80116 0.00001 0.00000 -0.00956 -0.00966 -2.81082 D7 0.01009 0.00000 0.00000 -0.00604 -0.00606 0.00404 D8 2.90168 -0.00001 0.00000 -0.00603 -0.00603 2.89565 D9 -2.88380 0.00000 0.00000 -0.00750 -0.00752 -2.89132 D10 0.00778 -0.00001 0.00000 -0.00749 -0.00749 0.00029 D11 -3.06192 0.00001 0.00000 0.02283 0.02288 -3.03904 D12 0.97240 0.00000 0.00000 0.02500 0.02491 0.99731 D13 -1.02310 -0.00002 0.00000 0.02277 0.02279 -1.00031 D14 -0.94718 0.00002 0.00000 0.02210 0.02217 -0.92501 D15 3.08714 0.00001 0.00000 0.02426 0.02419 3.11134 D16 1.09164 -0.00001 0.00000 0.02203 0.02207 1.11371 D17 1.10207 -0.00002 0.00000 0.01803 0.01816 1.12023 D18 -1.14679 -0.00003 0.00000 0.02020 0.02019 -1.12661 D19 3.14089 -0.00006 0.00000 0.01797 0.01807 -3.12423 D20 -0.59817 0.00001 0.00000 0.04888 0.04890 -0.54928 D21 -2.77467 0.00001 0.00000 0.05011 0.05021 -2.72446 D22 1.50674 0.00004 0.00000 0.05305 0.05307 1.55980 D23 1.17810 0.00005 0.00000 0.03354 0.03341 1.21151 D24 -0.99839 0.00005 0.00000 0.03477 0.03473 -0.96366 D25 -3.00017 0.00008 0.00000 0.03771 0.03759 -2.96259 D26 2.97107 0.00001 0.00000 0.03079 0.03074 3.00182 D27 0.79458 0.00001 0.00000 0.03202 0.03206 0.82664 D28 -1.20720 0.00004 0.00000 0.03496 0.03492 -1.17229 D29 1.14591 -0.00003 0.00000 0.00588 0.00582 1.15173 D30 -1.74495 -0.00002 0.00000 0.00608 0.00601 -1.73894 D31 2.98278 -0.00001 0.00000 0.00575 0.00578 2.98856 D32 0.09192 0.00000 0.00000 0.00595 0.00597 0.09789 D33 -0.57168 -0.00003 0.00000 -0.01259 -0.01249 -0.58417 D34 2.82064 -0.00002 0.00000 -0.01238 -0.01231 2.80834 D35 -1.02125 0.00003 0.00000 0.02592 0.02599 -0.99526 D36 3.01636 0.00002 0.00000 0.02513 0.02512 3.04148 D37 0.97729 0.00003 0.00000 0.02620 0.02619 1.00348 D38 -3.13442 0.00002 0.00000 0.02468 0.02473 -3.10968 D39 0.90319 0.00001 0.00000 0.02390 0.02386 0.92705 D40 -1.13588 0.00002 0.00000 0.02497 0.02493 -1.11094 D41 1.10567 0.00006 0.00000 0.02333 0.02333 1.12899 D42 -1.13991 0.00005 0.00000 0.02255 0.02246 -1.11746 D43 3.10421 0.00006 0.00000 0.02361 0.02352 3.12773 D44 2.67548 0.00006 0.00000 0.05088 0.05081 2.72629 D45 -1.60866 0.00003 0.00000 0.05095 0.05095 -1.55770 D46 0.50216 0.00004 0.00000 0.04960 0.04960 0.55177 D47 0.92609 0.00002 0.00000 0.03179 0.03181 0.95790 D48 2.92514 -0.00001 0.00000 0.03185 0.03195 2.95709 D49 -1.24723 0.00000 0.00000 0.03050 0.03060 -1.21662 D50 -0.86690 0.00004 0.00000 0.03306 0.03303 -0.83387 D51 1.13215 0.00001 0.00000 0.03313 0.03318 1.16533 D52 -3.04022 0.00002 0.00000 0.03178 0.03183 -3.00839 D53 0.02849 -0.00001 0.00000 -0.02963 -0.02962 -0.00113 D54 1.78617 -0.00001 0.00000 -0.00901 -0.00911 1.77706 D55 -1.89414 -0.00007 0.00000 -0.02890 -0.02893 -1.92307 D56 -1.76209 0.00001 0.00000 -0.00331 -0.00320 -1.76529 D57 -0.00441 0.00001 0.00000 0.01730 0.01732 0.01290 D58 2.59846 -0.00005 0.00000 -0.00258 -0.00251 2.59595 D59 1.93856 0.00001 0.00000 -0.02406 -0.02403 1.91454 D60 -2.58694 0.00001 0.00000 -0.00344 -0.00351 -2.59046 D61 0.01593 -0.00005 0.00000 -0.02333 -0.02334 -0.00740 D62 2.15273 0.00002 0.00000 0.01482 0.01466 2.16740 D63 -2.47168 0.00000 0.00000 0.00064 0.00069 -2.47099 D64 0.17789 0.00002 0.00000 0.01998 0.02001 0.19790 D65 -2.17345 0.00002 0.00000 0.00890 0.00905 -2.16440 D66 -0.20288 0.00004 0.00000 0.01639 0.01635 -0.18653 D67 2.46561 0.00001 0.00000 -0.00165 -0.00168 2.46393 D68 0.06253 -0.00003 0.00000 -0.06292 -0.06290 -0.00038 D69 2.23340 -0.00005 0.00000 -0.06625 -0.06631 2.16708 D70 -2.02954 -0.00004 0.00000 -0.06824 -0.06821 -2.09775 D71 -2.10181 -0.00002 0.00000 -0.06494 -0.06486 -2.16668 D72 0.06906 -0.00004 0.00000 -0.06827 -0.06827 0.00078 D73 2.08930 -0.00003 0.00000 -0.07026 -0.07017 2.01913 D74 2.16436 -0.00004 0.00000 -0.06674 -0.06675 2.09761 D75 -1.94795 -0.00006 0.00000 -0.07007 -0.07016 -2.01811 D76 0.07230 -0.00004 0.00000 -0.07206 -0.07206 0.00024 D77 -0.30185 0.00000 0.00000 -0.00992 -0.00994 -0.31179 D78 -2.37527 -0.00003 0.00000 -0.01220 -0.01219 -2.38746 D79 1.78281 -0.00003 0.00000 -0.01038 -0.01039 1.77243 D80 0.31149 -0.00004 0.00000 -0.00398 -0.00396 0.30753 D81 2.38654 -0.00003 0.00000 -0.00532 -0.00532 2.38122 D82 -1.77319 -0.00003 0.00000 -0.00383 -0.00382 -1.77701 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.118604 0.001800 NO RMS Displacement 0.024854 0.001200 NO Predicted change in Energy=-3.258876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237866 -0.227024 0.078199 2 6 0 0.085112 -0.887684 -1.091978 3 6 0 0.078666 1.844527 -1.094644 4 6 0 -0.239013 1.184378 0.078444 5 1 0 -0.702373 -0.767109 0.899395 6 1 0 -0.704009 1.723786 0.899687 7 6 0 -1.746511 -0.210157 -2.322443 8 1 0 -1.415779 -0.866441 -3.115575 9 6 0 -1.741724 1.173010 -2.319895 10 1 0 -1.415535 1.826315 -3.117728 11 1 0 -0.058636 2.923583 -1.146297 12 1 0 -0.053027 -1.966482 -1.145090 13 6 0 1.086112 1.258838 -2.062376 14 1 0 0.911112 1.650824 -3.073394 15 1 0 2.083037 1.623008 -1.778660 16 6 0 1.089288 -0.299345 -2.060791 17 1 0 0.916684 -0.693866 -3.071146 18 1 0 2.087844 -0.658699 -1.776040 19 8 0 -2.807865 -0.661691 -1.543230 20 8 0 -2.808366 1.626067 -1.544947 21 6 0 -3.608768 0.483262 -1.282721 22 1 0 -3.916044 0.482283 -0.233299 23 1 0 -4.491974 0.483177 -1.946111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 C 2.401474 2.732220 0.000000 4 C 1.411403 2.401746 1.383059 0.000000 5 H 1.087116 2.144816 3.377404 2.167248 0.000000 6 H 2.167439 3.377753 2.145813 1.087024 2.490896 7 C 2.835379 2.308231 3.010065 3.159357 3.432296 8 H 3.463600 2.519537 3.696874 3.973964 4.079068 9 C 3.157933 3.015223 2.294776 2.830247 3.899762 10 H 3.977066 3.704240 2.515122 3.465805 4.834431 11 H 3.384943 3.814363 1.088982 2.134797 4.268543 12 H 2.134553 1.088903 3.813618 3.385195 2.457654 13 C 2.922800 2.559537 1.514756 2.518851 4.009392 14 H 3.844347 3.324501 2.155444 3.387395 4.922681 15 H 3.501019 3.281282 2.129425 3.005520 4.543473 16 C 2.518302 1.514302 2.559490 2.922695 3.491641 17 H 3.386635 2.155501 3.324496 3.844913 4.288578 18 H 3.005573 2.128688 3.281347 3.500045 3.867172 19 O 3.069668 2.936667 3.848950 3.554827 3.226550 20 O 3.560340 3.859577 2.930094 3.071166 4.017126 21 C 3.703997 3.944695 3.935173 3.701294 3.843460 22 H 3.758876 4.315482 4.307591 3.756418 3.629278 23 H 4.764415 4.853712 4.844484 4.762161 4.901142 6 7 8 9 10 6 H 0.000000 7 C 3.899881 0.000000 8 H 4.830964 1.081272 0.000000 9 C 3.427231 1.383178 2.213303 0.000000 10 H 4.081226 2.211163 2.692757 1.081547 0.000000 11 H 2.458062 3.748676 4.481537 2.697151 2.632815 12 H 4.268837 2.709008 2.636284 3.753436 4.486986 13 C 3.492066 3.201458 3.447535 2.840835 2.773813 14 H 4.289442 3.330186 3.428240 2.798858 2.333677 15 H 3.866694 4.280377 4.497378 3.888988 3.751592 16 C 4.009165 2.849241 2.776604 3.201499 3.451041 17 H 4.923332 2.808405 2.339261 3.334178 3.434054 18 H 4.542048 3.898977 3.756712 4.279782 4.499899 19 O 4.010554 1.391951 2.109998 2.259644 3.256961 20 O 3.227088 2.259149 3.258645 1.394105 2.110383 21 C 3.839196 2.242734 3.160736 2.244401 3.159322 22 H 3.625211 3.090449 4.046961 3.091708 4.047086 23 H 4.897586 2.856555 3.556978 2.859976 3.555444 11 12 13 14 15 11 H 0.000000 12 H 4.890069 0.000000 13 C 2.218339 3.541432 0.000000 14 H 2.504801 4.211037 1.098379 0.000000 15 H 2.584210 4.224763 1.098623 1.746573 0.000000 16 C 3.541369 2.218725 1.558187 2.204602 2.182333 17 H 4.212153 2.503914 2.204399 2.344698 2.898069 18 H 4.223352 2.586837 2.182293 2.898573 2.281714 19 O 4.535416 3.074106 4.372756 4.638956 5.403350 20 O 3.066510 4.545128 3.945827 4.021353 4.896984 21 C 4.310130 4.320125 4.821958 4.999903 5.825944 22 H 4.655439 4.663766 5.382391 5.721282 6.299077 23 H 5.123453 5.132905 5.632958 5.641588 6.675180 16 17 18 19 20 16 C 0.000000 17 H 1.098296 0.000000 18 H 1.098787 1.746468 0.000000 19 O 3.948033 4.025895 4.901242 0.000000 20 O 4.377786 4.646221 5.407997 2.287758 0.000000 21 C 4.825930 5.006377 5.830851 1.421347 1.419652 22 H 5.385538 5.726427 6.303060 2.062197 2.062915 23 H 5.637019 5.648426 6.680330 2.075876 2.074046 21 22 23 21 C 0.000000 22 H 1.093484 0.000000 23 H 1.104599 1.807047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819839 -0.712404 1.463810 2 6 0 1.109993 -1.367206 0.281801 3 6 0 1.098120 1.364971 0.291568 4 6 0 0.815934 0.698978 1.470414 5 1 0 0.380434 -1.257085 2.295716 6 1 0 0.373927 1.233776 2.307219 7 6 0 -0.757913 -0.688070 -0.891924 8 1 0 -0.449068 -1.340148 -1.697256 9 6 0 -0.755764 0.695080 -0.883317 10 1 0 -0.454161 1.352586 -1.687347 11 1 0 0.957263 2.443955 0.248760 12 1 0 0.972484 -2.446045 0.227888 13 6 0 2.078185 0.785672 -0.707618 14 1 0 1.873132 1.181760 -1.711362 15 1 0 3.082213 1.150665 -0.451333 16 6 0 2.084458 -0.772492 -0.713109 17 1 0 1.883360 -1.162900 -1.719785 18 1 0 3.091563 -1.131017 -0.459080 19 8 0 -1.795305 -1.145261 -0.084259 20 8 0 -1.800337 1.142476 -0.075708 21 6 0 -2.590546 -0.003147 0.204519 22 1 0 -2.867216 -0.009409 1.262404 23 1 0 -3.492643 -0.002142 -0.432945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534362 0.9982110 0.9267699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0611179732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009738 -0.000761 -0.002951 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580141 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026778 0.000029864 0.000293073 2 6 -0.000023564 -0.000267582 -0.000217331 3 6 0.000107315 0.000185616 0.000160599 4 6 -0.000031559 0.000060141 -0.000186854 5 1 -0.000023505 0.000011382 -0.000021955 6 1 -0.000031655 0.000004239 -0.000006184 7 6 0.000573766 -0.000163164 0.000097571 8 1 -0.000041934 0.000027239 -0.000041771 9 6 -0.000668600 0.000155479 -0.000185713 10 1 0.000056115 0.000007229 0.000049824 11 1 -0.000045316 -0.000010722 -0.000016426 12 1 0.000055801 -0.000017324 0.000041433 13 6 -0.000086588 -0.000234961 -0.000029263 14 1 0.000024050 -0.000086919 -0.000007333 15 1 0.000033123 -0.000059907 0.000076991 16 6 0.000065680 0.000230439 -0.000078055 17 1 -0.000017881 0.000035751 -0.000028864 18 1 0.000016566 0.000093266 0.000010046 19 8 -0.000516901 0.000282624 -0.000036098 20 8 0.000547147 0.000148597 0.000052675 21 6 -0.000018426 -0.000422813 0.000043998 22 1 0.000043566 0.000099394 0.000024000 23 1 0.000009576 -0.000107869 0.000005636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668600 RMS 0.000180340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283483 RMS 0.000069457 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00064 0.00088 0.00322 0.00563 Eigenvalues --- 0.01345 0.01452 0.01499 0.01611 0.02304 Eigenvalues --- 0.02397 0.02529 0.02849 0.03208 0.03542 Eigenvalues --- 0.03617 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05475 0.07196 0.07202 0.07504 Eigenvalues --- 0.07549 0.07947 0.08524 0.09191 0.09474 Eigenvalues --- 0.09590 0.10153 0.10657 0.10966 0.11804 Eigenvalues --- 0.11868 0.12634 0.14566 0.18598 0.18979 Eigenvalues --- 0.23097 0.25514 0.25781 0.25892 0.28661 Eigenvalues --- 0.29136 0.29884 0.30413 0.31510 0.31912 Eigenvalues --- 0.31963 0.32760 0.33982 0.35271 0.35272 Eigenvalues --- 0.35972 0.36064 0.37520 0.38792 0.39139 Eigenvalues --- 0.41537 0.41585 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56311 0.56165 0.17477 -0.17351 -0.15653 D67 R13 D33 D3 D46 1 0.15611 -0.12339 0.11750 -0.11729 -0.11243 RFO step: Lambda0=2.223247239D-08 Lambda=-1.25662295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477997 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00024 0.00000 0.00130 0.00130 2.61302 R2 2.66716 0.00007 0.00000 0.00007 0.00007 2.66724 R3 2.05435 -0.00001 0.00000 -0.00006 -0.00006 2.05430 R4 4.36192 0.00001 0.00000 -0.01339 -0.01340 4.34853 R5 2.05773 0.00001 0.00000 0.00003 0.00003 2.05776 R6 2.86162 0.00011 0.00000 0.00060 0.00060 2.86222 R7 2.61360 -0.00009 0.00000 -0.00051 -0.00051 2.61309 R8 4.33650 0.00002 0.00000 0.01272 0.01272 4.34922 R9 2.05788 0.00000 0.00000 -0.00010 -0.00010 2.05778 R10 2.86247 0.00006 0.00000 -0.00023 -0.00022 2.86225 R11 2.05418 0.00001 0.00000 0.00011 0.00011 2.05429 R12 2.04331 0.00000 0.00000 0.00023 0.00023 2.04354 R13 2.61383 0.00009 0.00000 0.00033 0.00033 2.61416 R14 2.63041 0.00022 0.00000 0.00144 0.00144 2.63184 R15 2.04383 -0.00001 0.00000 -0.00030 -0.00030 2.04353 R16 2.63448 -0.00028 0.00000 -0.00247 -0.00246 2.63202 R17 2.07564 -0.00003 0.00000 -0.00008 -0.00008 2.07556 R18 2.07610 0.00003 0.00000 0.00018 0.00018 2.07627 R19 2.94455 -0.00022 0.00000 -0.00095 -0.00095 2.94360 R20 2.07548 0.00002 0.00000 0.00003 0.00003 2.07551 R21 2.07641 -0.00001 0.00000 -0.00011 -0.00011 2.07630 R22 2.68596 -0.00027 0.00000 -0.00130 -0.00131 2.68465 R23 2.68275 0.00028 0.00000 0.00159 0.00159 2.68435 R24 2.06639 0.00001 0.00000 0.00022 0.00022 2.06660 R25 2.08739 -0.00001 0.00000 -0.00020 -0.00020 2.08719 A1 2.06958 -0.00006 0.00000 -0.00069 -0.00069 2.06889 A2 2.09665 0.00002 0.00000 0.00012 0.00012 2.09676 A3 2.09016 0.00003 0.00000 0.00010 0.00009 2.09025 A4 1.69673 -0.00007 0.00000 0.00233 0.00233 1.69906 A5 2.07743 0.00000 0.00000 -0.00041 -0.00041 2.07702 A6 2.10707 -0.00006 0.00000 -0.00129 -0.00130 2.10577 A7 1.73568 0.00005 0.00000 0.00020 0.00020 1.73588 A8 1.64197 0.00003 0.00000 0.00217 0.00217 1.64414 A9 2.02399 0.00005 0.00000 -0.00025 -0.00025 2.02374 A10 1.70216 -0.00004 0.00000 -0.00342 -0.00342 1.69874 A11 2.07628 0.00000 0.00000 0.00073 0.00073 2.07701 A12 2.10609 -0.00005 0.00000 0.00016 0.00016 2.10624 A13 1.73617 -0.00002 0.00000 0.00011 0.00011 1.73628 A14 1.64420 0.00002 0.00000 -0.00087 -0.00087 1.64333 A15 2.02271 0.00006 0.00000 0.00088 0.00088 2.02359 A16 2.06801 0.00006 0.00000 0.00093 0.00093 2.06893 A17 2.09059 -0.00002 0.00000 -0.00030 -0.00031 2.09029 A18 2.09694 -0.00004 0.00000 -0.00028 -0.00028 2.09666 A19 1.54094 0.00003 0.00000 0.00488 0.00489 1.54583 A20 1.86481 0.00004 0.00000 0.00354 0.00354 1.86835 A21 1.78382 0.00004 0.00000 0.00155 0.00155 1.78537 A22 2.22338 -0.00003 0.00000 -0.00252 -0.00254 2.22084 A23 2.03416 0.00007 0.00000 -0.00189 -0.00190 2.03226 A24 1.90286 -0.00010 0.00000 -0.00100 -0.00102 1.90184 A25 1.87167 -0.00003 0.00000 -0.00333 -0.00333 1.86834 A26 1.54865 0.00001 0.00000 -0.00329 -0.00328 1.54537 A27 1.78753 -0.00013 0.00000 -0.00141 -0.00140 1.78614 A28 2.21896 -0.00002 0.00000 0.00202 0.00200 2.22097 A29 1.90007 0.00008 0.00000 0.00157 0.00155 1.90162 A30 2.03142 0.00001 0.00000 0.00085 0.00083 2.03225 A31 1.92208 0.00002 0.00000 0.00057 0.00057 1.92265 A32 1.88638 -0.00003 0.00000 -0.00026 -0.00026 1.88611 A33 1.96856 0.00011 0.00000 0.00056 0.00056 1.96912 A34 1.83795 0.00005 0.00000 0.00021 0.00021 1.83816 A35 1.93707 -0.00009 0.00000 -0.00032 -0.00032 1.93675 A36 1.90643 -0.00006 0.00000 -0.00080 -0.00080 1.90563 A37 1.96906 0.00001 0.00000 0.00011 0.00011 1.96917 A38 1.92279 0.00003 0.00000 0.00011 0.00011 1.92290 A39 1.88575 0.00003 0.00000 0.00003 0.00003 1.88578 A40 1.93687 -0.00003 0.00000 -0.00019 -0.00019 1.93669 A41 1.90621 -0.00006 0.00000 -0.00063 -0.00063 1.90558 A42 1.83770 0.00002 0.00000 0.00059 0.00059 1.83829 A43 1.84517 0.00003 0.00000 0.00250 0.00246 1.84763 A44 1.84672 -0.00002 0.00000 0.00105 0.00103 1.84776 A45 1.87225 0.00001 0.00000 0.00069 0.00067 1.87291 A46 1.91083 0.00005 0.00000 0.00126 0.00127 1.91209 A47 1.91815 -0.00008 0.00000 -0.00020 -0.00020 1.91795 A48 1.91391 -0.00008 0.00000 -0.00160 -0.00159 1.91232 A49 1.91764 0.00007 0.00000 0.00024 0.00024 1.91788 A50 1.93017 0.00003 0.00000 -0.00035 -0.00035 1.92981 D1 -1.15216 0.00001 0.00000 -0.00024 -0.00023 -1.15239 D2 -2.98543 -0.00001 0.00000 -0.00178 -0.00177 -2.98721 D3 0.57795 -0.00002 0.00000 0.00350 0.00349 0.58144 D4 1.74226 -0.00001 0.00000 -0.00239 -0.00239 1.73987 D5 -0.09101 -0.00002 0.00000 -0.00393 -0.00393 -0.09494 D6 -2.81082 -0.00003 0.00000 0.00134 0.00134 -2.80948 D7 0.00404 -0.00002 0.00000 -0.00363 -0.00363 0.00040 D8 2.89565 0.00000 0.00000 -0.00215 -0.00215 2.89350 D9 -2.89132 -0.00001 0.00000 -0.00149 -0.00149 -2.89282 D10 0.00029 0.00001 0.00000 -0.00001 -0.00001 0.00028 D11 -3.03904 -0.00001 0.00000 -0.00180 -0.00179 -3.04083 D12 0.99731 0.00000 0.00000 -0.00162 -0.00163 0.99568 D13 -1.00031 0.00007 0.00000 -0.00250 -0.00250 -1.00281 D14 -0.92501 -0.00002 0.00000 -0.00154 -0.00154 -0.92655 D15 3.11134 -0.00001 0.00000 -0.00137 -0.00137 3.10996 D16 1.11371 0.00007 0.00000 -0.00225 -0.00224 1.11147 D17 1.12023 0.00005 0.00000 -0.00128 -0.00127 1.11896 D18 -1.12661 0.00006 0.00000 -0.00110 -0.00111 -1.12772 D19 -3.12423 0.00014 0.00000 -0.00198 -0.00198 -3.12621 D20 -0.54928 0.00003 0.00000 -0.00304 -0.00304 -0.55232 D21 -2.72446 0.00004 0.00000 -0.00297 -0.00296 -2.72742 D22 1.55980 -0.00002 0.00000 -0.00374 -0.00374 1.55607 D23 1.21151 -0.00005 0.00000 0.00080 0.00080 1.21232 D24 -0.96366 -0.00004 0.00000 0.00088 0.00088 -0.96279 D25 -2.96259 -0.00009 0.00000 0.00010 0.00010 -2.96249 D26 3.00182 0.00003 0.00000 0.00210 0.00210 3.00392 D27 0.82664 0.00004 0.00000 0.00218 0.00218 0.82882 D28 -1.17229 -0.00002 0.00000 0.00140 0.00140 -1.17088 D29 1.15173 0.00005 0.00000 0.00014 0.00014 1.15187 D30 -1.73894 0.00003 0.00000 -0.00135 -0.00135 -1.74029 D31 2.98856 0.00001 0.00000 -0.00161 -0.00161 2.98696 D32 0.09789 -0.00001 0.00000 -0.00309 -0.00309 0.09480 D33 -0.58417 0.00006 0.00000 0.00327 0.00327 -0.58091 D34 2.80834 0.00004 0.00000 0.00178 0.00178 2.81011 D35 -0.99526 -0.00004 0.00000 -0.00179 -0.00179 -0.99704 D36 3.04148 -0.00001 0.00000 -0.00197 -0.00197 3.03951 D37 1.00348 -0.00001 0.00000 -0.00194 -0.00194 1.00154 D38 -3.10968 -0.00002 0.00000 -0.00164 -0.00164 -3.11132 D39 0.92705 0.00000 0.00000 -0.00182 -0.00182 0.92523 D40 -1.11094 0.00000 0.00000 -0.00179 -0.00180 -1.11274 D41 1.12899 -0.00009 0.00000 -0.00237 -0.00237 1.12662 D42 -1.11746 -0.00006 0.00000 -0.00255 -0.00255 -1.12001 D43 3.12773 -0.00006 0.00000 -0.00252 -0.00252 3.12521 D44 2.72629 -0.00004 0.00000 -0.00231 -0.00230 2.72398 D45 -1.55770 0.00001 0.00000 -0.00190 -0.00190 -1.55961 D46 0.55177 -0.00001 0.00000 -0.00273 -0.00273 0.54903 D47 0.95790 0.00000 0.00000 0.00223 0.00223 0.96013 D48 2.95709 0.00005 0.00000 0.00264 0.00263 2.95973 D49 -1.21662 0.00002 0.00000 0.00181 0.00180 -1.21482 D50 -0.83387 -0.00001 0.00000 0.00240 0.00240 -0.83147 D51 1.16533 0.00004 0.00000 0.00280 0.00280 1.16812 D52 -3.00839 0.00002 0.00000 0.00197 0.00197 -3.00642 D53 -0.00113 -0.00001 0.00000 0.00193 0.00194 0.00081 D54 1.77706 -0.00002 0.00000 -0.00431 -0.00432 1.77274 D55 -1.92307 0.00012 0.00000 0.00443 0.00443 -1.91864 D56 -1.76529 -0.00007 0.00000 -0.00642 -0.00641 -1.77170 D57 0.01290 -0.00008 0.00000 -0.01267 -0.01267 0.00024 D58 2.59595 0.00006 0.00000 -0.00392 -0.00392 2.59204 D59 1.91454 0.00001 0.00000 0.00494 0.00494 1.91948 D60 -2.59046 0.00000 0.00000 -0.00130 -0.00131 -2.59177 D61 -0.00740 0.00014 0.00000 0.00744 0.00744 0.00003 D62 2.16740 -0.00007 0.00000 -0.00920 -0.00921 2.15819 D63 -2.47099 0.00000 0.00000 -0.00328 -0.00328 -2.47427 D64 0.19790 -0.00010 0.00000 -0.01351 -0.01352 0.18438 D65 -2.16440 -0.00001 0.00000 0.00587 0.00587 -2.15853 D66 -0.18653 -0.00007 0.00000 0.00207 0.00207 -0.18446 D67 2.46393 0.00004 0.00000 0.01015 0.01014 2.47407 D68 -0.00038 0.00000 0.00000 0.00253 0.00253 0.00216 D69 2.16708 0.00002 0.00000 0.00262 0.00262 2.16970 D70 -2.09775 0.00000 0.00000 0.00286 0.00286 -2.09489 D71 -2.16668 -0.00004 0.00000 0.00161 0.00161 -2.16507 D72 0.00078 -0.00002 0.00000 0.00170 0.00170 0.00248 D73 2.01913 -0.00004 0.00000 0.00194 0.00194 2.02107 D74 2.09761 -0.00001 0.00000 0.00202 0.00202 2.09963 D75 -2.01811 0.00001 0.00000 0.00210 0.00210 -2.01601 D76 0.00024 -0.00001 0.00000 0.00234 0.00234 0.00258 D77 -0.31179 0.00006 0.00000 0.01482 0.01483 -0.29696 D78 -2.38746 0.00012 0.00000 0.01565 0.01565 -2.37181 D79 1.77243 0.00011 0.00000 0.01540 0.01540 1.78783 D80 0.30753 0.00002 0.00000 -0.01053 -0.01053 0.29700 D81 2.38122 0.00005 0.00000 -0.00951 -0.00951 2.37171 D82 -1.77701 0.00008 0.00000 -0.01083 -0.01082 -1.78784 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.028248 0.001800 NO RMS Displacement 0.004778 0.001200 NO Predicted change in Energy=-6.289267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242411 -0.225370 0.076684 2 6 0 0.079988 -0.886110 -1.094417 3 6 0 0.081030 1.846626 -1.094430 4 6 0 -0.241630 1.186070 0.076746 5 1 0 -0.709404 -0.764788 0.896869 6 1 0 -0.707788 1.725961 0.897090 7 6 0 -1.743634 -0.211057 -2.324847 8 1 0 -1.414718 -0.865145 -3.120707 9 6 0 -1.743758 1.172298 -2.324211 10 1 0 -1.415180 1.827282 -3.119466 11 1 0 -0.056026 2.925616 -1.147014 12 1 0 -0.058002 -1.964966 -1.147128 13 6 0 1.088125 1.258720 -2.060997 14 1 0 0.915684 1.650866 -3.072348 15 1 0 2.085594 1.620370 -1.775612 16 6 0 1.088701 -0.298964 -2.059733 17 1 0 0.919060 -0.692803 -3.070872 18 1 0 2.085723 -0.659370 -1.771182 19 8 0 -2.808438 -0.664176 -1.549915 20 8 0 -2.808766 1.624263 -1.548720 21 6 0 -3.605880 0.479887 -1.278872 22 1 0 -3.901096 0.479179 -0.225874 23 1 0 -4.496805 0.480173 -1.931683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382748 0.000000 3 C 2.401935 2.732736 0.000000 4 C 1.411441 2.401872 1.382787 0.000000 5 H 1.087087 2.145479 3.377801 2.167316 0.000000 6 H 2.167334 3.377810 2.145448 1.087083 2.490749 7 C 2.832177 2.301142 3.012870 3.158422 3.428660 8 H 3.465101 2.518022 3.700914 3.975843 4.080252 9 C 3.157818 3.012555 2.301506 2.832167 3.898403 10 H 3.975442 3.701194 2.517893 3.464699 4.831965 11 H 3.385393 3.814514 1.088930 2.134961 4.268892 12 H 2.134927 1.088922 3.814491 3.385353 2.458185 13 C 2.922761 2.559475 1.514637 2.518625 4.009323 14 H 3.844196 3.323679 2.155720 3.387064 4.922497 15 H 3.501051 3.281603 2.129196 3.005964 4.543473 16 C 2.518243 1.514621 2.559447 2.922268 3.491657 17 H 3.387420 2.155872 3.325255 3.845109 4.289528 18 H 3.003859 2.128942 3.279757 3.498151 3.865533 19 O 3.069670 2.932531 3.854948 3.557800 3.225341 20 O 3.556580 3.853993 2.933725 3.069909 4.011956 21 C 3.694299 3.935174 3.936407 3.695209 3.830488 22 H 3.738170 4.297372 4.299026 3.739381 3.604845 23 H 4.757226 4.849204 4.850233 4.758003 4.888255 6 7 8 9 10 6 H 0.000000 7 C 3.899474 0.000000 8 H 4.832833 1.081392 0.000000 9 C 3.428783 1.383355 2.212205 0.000000 10 H 4.079631 2.212267 2.692427 1.081387 0.000000 11 H 2.458114 3.751537 4.484571 2.703397 2.635185 12 H 4.268956 2.702698 2.635393 3.750963 4.484773 13 C 3.491976 3.201363 3.449350 2.845403 2.776716 14 H 4.289259 3.331289 3.429784 2.803813 2.338005 15 H 3.867489 4.280043 4.498805 3.894312 3.755551 16 C 4.008803 2.846074 2.777289 3.202716 3.451575 17 H 4.923594 2.806879 2.340663 3.335672 3.435384 18 H 4.540174 3.895061 3.757212 4.280861 4.500847 19 O 4.014140 1.392711 2.109557 2.259583 3.257610 20 O 3.225901 2.259486 3.257555 1.392803 2.109631 21 C 3.832290 2.244867 3.162698 2.244919 3.162661 22 H 3.607316 3.088164 4.045904 3.088290 4.045990 23 H 4.889846 2.865716 3.566920 2.865725 3.566784 11 12 13 14 15 11 H 0.000000 12 H 4.890582 0.000000 13 C 2.218781 3.541316 0.000000 14 H 2.505219 4.210555 1.098338 0.000000 15 H 2.585602 4.224290 1.098716 1.746752 0.000000 16 C 3.541380 2.218859 1.557685 2.203897 2.181367 17 H 4.212479 2.504764 2.203832 2.343671 2.896423 18 H 4.222416 2.586422 2.181345 2.898140 2.279744 19 O 4.541444 3.069070 4.375151 4.641800 5.405704 20 O 3.071232 4.539883 3.947381 4.024137 4.899618 21 C 4.312823 4.310696 4.822032 5.003228 5.825832 22 H 4.649528 4.646711 5.372866 5.716348 6.288438 23 H 5.129952 5.128080 5.640417 5.653908 6.682243 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098729 1.746829 0.000000 19 O 3.947276 4.025963 4.899163 0.000000 20 O 4.376093 4.645689 5.405598 2.288439 0.000000 21 C 4.822390 5.006151 5.825343 1.420654 1.420494 22 H 5.372767 5.718519 6.286992 2.062583 2.062601 23 H 5.641040 5.657316 6.682364 2.075058 2.074868 21 22 23 21 C 0.000000 22 H 1.093598 0.000000 23 H 1.104495 1.806835 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814088 -0.705203 1.467123 2 6 0 1.102425 -1.366285 0.287366 3 6 0 1.103622 1.366451 0.286568 4 6 0 0.814951 0.706237 1.466773 5 1 0 0.370993 -1.244365 2.300627 6 1 0 0.372757 1.246383 2.300114 7 6 0 -0.756000 -0.691451 -0.889965 8 1 0 -0.450289 -1.345779 -1.694829 9 6 0 -0.756026 0.691905 -0.889707 10 1 0 -0.450560 1.346649 -1.694318 11 1 0 0.965164 2.445435 0.237674 12 1 0 0.962906 -2.445146 0.238968 13 6 0 2.082293 0.778214 -0.708574 14 1 0 1.880680 1.170093 -1.714620 15 1 0 3.087622 1.139877 -0.452273 16 6 0 2.082816 -0.779470 -0.706898 17 1 0 1.883963 -1.173575 -1.712595 18 1 0 3.087749 -1.139862 -0.447219 19 8 0 -1.797960 -1.144288 -0.084420 20 8 0 -1.798122 1.144152 -0.083848 21 6 0 -2.587159 -0.000098 0.209270 22 1 0 -2.851781 -0.000498 1.270369 23 1 0 -3.496601 0.000067 -0.417487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529999 0.9987725 0.9272468 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0994467487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002382 0.000343 0.000868 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586279 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018046 -0.000002045 0.000017833 2 6 0.000006699 -0.000026089 -0.000003401 3 6 -0.000004159 0.000007318 0.000016053 4 6 0.000001999 0.000015631 -0.000023392 5 1 -0.000005972 0.000001648 -0.000004898 6 1 -0.000007017 -0.000000883 -0.000003267 7 6 0.000045166 -0.000000059 -0.000052044 8 1 0.000007372 0.000007332 -0.000004506 9 6 -0.000056789 0.000001818 -0.000038662 10 1 0.000003180 -0.000008573 -0.000004781 11 1 0.000001468 0.000000107 0.000008184 12 1 0.000007319 -0.000002733 0.000006676 13 6 -0.000012146 -0.000006651 -0.000004741 14 1 0.000002879 -0.000006224 -0.000001455 15 1 0.000000143 -0.000000491 0.000005871 16 6 0.000002527 0.000010986 -0.000006466 17 1 -0.000007740 0.000003659 -0.000001580 18 1 -0.000000930 0.000001110 -0.000006953 19 8 -0.000019962 0.000047639 0.000053778 20 8 0.000092455 0.000012433 0.000045480 21 6 -0.000034204 -0.000054388 -0.000002205 22 1 -0.000005262 0.000009416 0.000009231 23 1 0.000001022 -0.000010961 -0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092455 RMS 0.000022171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044291 RMS 0.000010280 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00071 0.00251 0.00337 0.00609 Eigenvalues --- 0.01346 0.01452 0.01498 0.01611 0.02304 Eigenvalues --- 0.02406 0.02529 0.02827 0.03199 0.03550 Eigenvalues --- 0.03623 0.04080 0.04362 0.04641 0.05174 Eigenvalues --- 0.05190 0.05476 0.06984 0.07201 0.07494 Eigenvalues --- 0.07504 0.07951 0.08524 0.09155 0.09483 Eigenvalues --- 0.09582 0.10219 0.10658 0.10967 0.11805 Eigenvalues --- 0.11868 0.12640 0.14567 0.18601 0.18971 Eigenvalues --- 0.23119 0.25508 0.25837 0.25892 0.28661 Eigenvalues --- 0.29178 0.29885 0.30413 0.31511 0.31914 Eigenvalues --- 0.31952 0.32776 0.33995 0.35271 0.35272 Eigenvalues --- 0.35972 0.36065 0.37642 0.38793 0.39170 Eigenvalues --- 0.41536 0.41602 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56448 0.56168 0.17350 -0.17269 -0.15784 D67 R13 D33 D3 D56 1 0.15702 -0.12277 0.11703 -0.11701 0.11296 RFO step: Lambda0=1.408215284D-09 Lambda=-4.07978291D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080013 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00002 0.00000 0.00000 0.00000 2.61302 R2 2.66724 0.00001 0.00000 0.00003 0.00003 2.66726 R3 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R4 4.34853 -0.00001 0.00000 0.00079 0.00079 4.34931 R5 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86222 0.00001 0.00000 0.00000 0.00000 2.86222 R7 2.61309 -0.00002 0.00000 -0.00002 -0.00002 2.61307 R8 4.34922 -0.00001 0.00000 -0.00122 -0.00122 4.34800 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04354 0.00000 0.00000 -0.00001 -0.00001 2.04352 R13 2.61416 -0.00002 0.00000 0.00003 0.00003 2.61420 R14 2.63184 0.00004 0.00000 0.00027 0.00027 2.63212 R15 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R16 2.63202 -0.00002 0.00000 0.00009 0.00009 2.63210 R17 2.07556 0.00000 0.00000 -0.00002 -0.00002 2.07554 R18 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R19 2.94360 0.00000 0.00000 -0.00002 -0.00002 2.94358 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R21 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68465 -0.00003 0.00000 -0.00032 -0.00032 2.68433 R23 2.68435 0.00004 0.00000 0.00020 0.00020 2.68454 R24 2.06660 0.00001 0.00000 -0.00003 -0.00003 2.06657 R25 2.08719 0.00000 0.00000 0.00004 0.00004 2.08723 A1 2.06889 0.00000 0.00000 0.00004 0.00004 2.06893 A2 2.09676 0.00000 0.00000 -0.00005 -0.00005 2.09672 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09026 A4 1.69906 -0.00002 0.00000 -0.00046 -0.00046 1.69860 A5 2.07702 0.00000 0.00000 0.00003 0.00003 2.07706 A6 2.10577 0.00000 0.00000 0.00019 0.00019 2.10596 A7 1.73588 0.00001 0.00000 0.00020 0.00020 1.73608 A8 1.64414 0.00000 0.00000 -0.00028 -0.00028 1.64386 A9 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A10 1.69874 -0.00001 0.00000 0.00005 0.00005 1.69879 A11 2.07701 0.00000 0.00000 -0.00008 -0.00008 2.07693 A12 2.10624 0.00000 0.00000 -0.00014 -0.00014 2.10610 A13 1.73628 0.00000 0.00000 -0.00006 -0.00006 1.73622 A14 1.64333 0.00000 0.00000 0.00045 0.00045 1.64378 A15 2.02359 0.00001 0.00000 0.00004 0.00004 2.02363 A16 2.06893 0.00001 0.00000 -0.00001 -0.00001 2.06893 A17 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09024 A18 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A19 1.54583 0.00001 0.00000 -0.00020 -0.00020 1.54564 A20 1.86835 0.00001 0.00000 -0.00010 -0.00010 1.86824 A21 1.78537 -0.00002 0.00000 -0.00025 -0.00025 1.78513 A22 2.22084 0.00000 0.00000 0.00026 0.00026 2.22110 A23 2.03226 0.00002 0.00000 0.00027 0.00027 2.03253 A24 1.90184 -0.00001 0.00000 -0.00022 -0.00022 1.90161 A25 1.86834 0.00000 0.00000 0.00015 0.00015 1.86848 A26 1.54537 0.00001 0.00000 0.00049 0.00049 1.54587 A27 1.78614 -0.00004 0.00000 -0.00076 -0.00076 1.78538 A28 2.22097 -0.00001 0.00000 -0.00017 -0.00017 2.22080 A29 1.90162 0.00001 0.00000 -0.00003 -0.00003 1.90159 A30 2.03225 0.00001 0.00000 0.00021 0.00021 2.03247 A31 1.92265 0.00000 0.00000 0.00007 0.00007 1.92272 A32 1.88611 0.00000 0.00000 -0.00010 -0.00010 1.88602 A33 1.96912 0.00001 0.00000 0.00002 0.00002 1.96915 A34 1.83816 0.00000 0.00000 0.00007 0.00007 1.83822 A35 1.93675 -0.00001 0.00000 -0.00007 -0.00007 1.93668 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A37 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A38 1.92290 0.00000 0.00000 -0.00010 -0.00010 1.92280 A39 1.88578 0.00000 0.00000 0.00011 0.00011 1.88589 A40 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A41 1.90558 0.00000 0.00000 0.00001 0.00001 1.90559 A42 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83825 A43 1.84763 0.00001 0.00000 -0.00020 -0.00020 1.84743 A44 1.84776 0.00001 0.00000 -0.00037 -0.00037 1.84738 A45 1.87291 -0.00002 0.00000 -0.00024 -0.00024 1.87268 A46 1.91209 0.00001 0.00000 0.00020 0.00020 1.91230 A47 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A48 1.91232 0.00000 0.00000 -0.00015 -0.00015 1.91217 A49 1.91788 0.00001 0.00000 0.00007 0.00007 1.91795 A50 1.92981 0.00000 0.00000 0.00017 0.00017 1.92998 D1 -1.15239 0.00000 0.00000 0.00007 0.00007 -1.15232 D2 -2.98721 0.00000 0.00000 0.00011 0.00011 -2.98710 D3 0.58144 -0.00001 0.00000 -0.00050 -0.00050 0.58094 D4 1.73987 0.00000 0.00000 0.00006 0.00006 1.73993 D5 -0.09494 0.00000 0.00000 0.00009 0.00009 -0.09485 D6 -2.80948 -0.00001 0.00000 -0.00052 -0.00052 -2.81000 D7 0.00040 0.00000 0.00000 0.00006 0.00006 0.00046 D8 2.89350 0.00000 0.00000 -0.00018 -0.00018 2.89332 D9 -2.89282 0.00000 0.00000 0.00009 0.00009 -2.89273 D10 0.00028 0.00000 0.00000 -0.00015 -0.00015 0.00013 D11 -3.04083 0.00000 0.00000 0.00053 0.00053 -3.04030 D12 0.99568 0.00000 0.00000 0.00035 0.00035 0.99603 D13 -1.00281 0.00002 0.00000 0.00074 0.00074 -1.00206 D14 -0.92655 0.00000 0.00000 0.00049 0.00049 -0.92606 D15 3.10996 0.00000 0.00000 0.00031 0.00031 3.11027 D16 1.11147 0.00001 0.00000 0.00070 0.00071 1.11218 D17 1.11896 0.00000 0.00000 0.00047 0.00047 1.11942 D18 -1.12772 0.00000 0.00000 0.00029 0.00029 -1.12743 D19 -3.12621 0.00002 0.00000 0.00068 0.00068 -3.12553 D20 -0.55232 0.00001 0.00000 0.00114 0.00114 -0.55118 D21 -2.72742 0.00001 0.00000 0.00120 0.00120 -2.72622 D22 1.55607 0.00001 0.00000 0.00124 0.00124 1.55731 D23 1.21232 -0.00001 0.00000 0.00046 0.00046 1.21278 D24 -0.96279 -0.00001 0.00000 0.00052 0.00052 -0.96226 D25 -2.96249 -0.00001 0.00000 0.00056 0.00056 -2.96192 D26 3.00392 0.00000 0.00000 0.00054 0.00054 3.00446 D27 0.82882 0.00000 0.00000 0.00061 0.00061 0.82942 D28 -1.17088 0.00000 0.00000 0.00064 0.00064 -1.17024 D29 1.15187 0.00000 0.00000 0.00028 0.00028 1.15215 D30 -1.74029 0.00001 0.00000 0.00053 0.00053 -1.73976 D31 2.98696 0.00000 0.00000 0.00022 0.00022 2.98718 D32 0.09480 0.00000 0.00000 0.00047 0.00047 0.09526 D33 -0.58091 0.00001 0.00000 -0.00026 -0.00026 -0.58117 D34 2.81011 0.00001 0.00000 -0.00001 -0.00001 2.81010 D35 -0.99704 -0.00001 0.00000 0.00022 0.00022 -0.99683 D36 3.03951 0.00000 0.00000 0.00018 0.00018 3.03969 D37 1.00154 -0.00001 0.00000 -0.00009 -0.00009 1.00145 D38 -3.11132 0.00000 0.00000 0.00030 0.00030 -3.11102 D39 0.92523 0.00001 0.00000 0.00026 0.00026 0.92549 D40 -1.11274 0.00000 0.00000 -0.00001 -0.00001 -1.11275 D41 1.12662 -0.00001 0.00000 0.00017 0.00017 1.12679 D42 -1.12001 0.00000 0.00000 0.00013 0.00013 -1.11988 D43 3.12521 -0.00001 0.00000 -0.00014 -0.00014 3.12507 D44 2.72398 -0.00001 0.00000 0.00090 0.00090 2.72489 D45 -1.55961 0.00000 0.00000 0.00097 0.00097 -1.55864 D46 0.54903 -0.00001 0.00000 0.00092 0.00092 0.54995 D47 0.96013 0.00000 0.00000 0.00059 0.00059 0.96072 D48 2.95973 0.00001 0.00000 0.00065 0.00065 2.96038 D49 -1.21482 0.00001 0.00000 0.00060 0.00060 -1.21422 D50 -0.83147 0.00000 0.00000 0.00041 0.00041 -0.83106 D51 1.16812 0.00000 0.00000 0.00048 0.00048 1.16860 D52 -3.00642 0.00000 0.00000 0.00043 0.00043 -3.00600 D53 0.00081 0.00000 0.00000 -0.00035 -0.00035 0.00046 D54 1.77274 0.00001 0.00000 0.00036 0.00036 1.77310 D55 -1.91864 0.00004 0.00000 0.00047 0.00047 -1.91817 D56 -1.77170 -0.00001 0.00000 -0.00012 -0.00012 -1.77182 D57 0.00024 0.00000 0.00000 0.00059 0.00059 0.00083 D58 2.59204 0.00002 0.00000 0.00070 0.00070 2.59273 D59 1.91948 -0.00003 0.00000 -0.00078 -0.00078 1.91870 D60 -2.59177 -0.00001 0.00000 -0.00007 -0.00007 -2.59184 D61 0.00003 0.00001 0.00000 0.00003 0.00003 0.00007 D62 2.15819 0.00000 0.00000 0.00149 0.00149 2.15968 D63 -2.47427 0.00000 0.00000 0.00120 0.00120 -2.47307 D64 0.18438 0.00000 0.00000 0.00180 0.00180 0.18618 D65 -2.15853 0.00000 0.00000 -0.00161 -0.00161 -2.16014 D66 -0.18446 -0.00001 0.00000 -0.00181 -0.00181 -0.18627 D67 2.47407 0.00000 0.00000 -0.00184 -0.00184 2.47223 D68 0.00216 0.00000 0.00000 -0.00126 -0.00126 0.00090 D69 2.16970 0.00000 0.00000 -0.00138 -0.00138 2.16833 D70 -2.09489 0.00000 0.00000 -0.00142 -0.00142 -2.09631 D71 -2.16507 0.00000 0.00000 -0.00132 -0.00132 -2.16639 D72 0.00248 0.00000 0.00000 -0.00144 -0.00144 0.00104 D73 2.02107 0.00000 0.00000 -0.00149 -0.00148 2.01959 D74 2.09963 0.00000 0.00000 -0.00137 -0.00137 2.09826 D75 -2.01601 0.00000 0.00000 -0.00149 -0.00149 -2.01750 D76 0.00258 0.00000 0.00000 -0.00153 -0.00153 0.00105 D77 -0.29696 -0.00001 0.00000 -0.00293 -0.00293 -0.29989 D78 -2.37181 0.00000 0.00000 -0.00273 -0.00273 -2.37454 D79 1.78783 0.00000 0.00000 -0.00303 -0.00303 1.78480 D80 0.29700 0.00001 0.00000 0.00293 0.00293 0.29993 D81 2.37171 0.00001 0.00000 0.00296 0.00296 2.37466 D82 -1.78784 0.00002 0.00000 0.00311 0.00311 -1.78472 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004404 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-2.032837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241976 -0.225472 0.076715 2 6 0 0.080641 -0.886290 -1.094281 3 6 0 0.080705 1.846492 -1.094660 4 6 0 -0.241667 1.185982 0.076612 5 1 0 -0.708813 -0.764949 0.896945 6 1 0 -0.708166 1.725768 0.896825 7 6 0 -1.743794 -0.211208 -2.324270 8 1 0 -1.415207 -0.865667 -3.119953 9 6 0 -1.743700 1.172165 -2.323805 10 1 0 -1.415601 1.826865 -3.119515 11 1 0 -0.056544 2.925457 -1.147220 12 1 0 -0.057084 -1.965186 -1.146895 13 6 0 1.088211 1.258793 -2.060914 14 1 0 0.916362 1.651219 -3.072246 15 1 0 2.085543 1.620265 -1.774810 16 6 0 1.088652 -0.298882 -2.060169 17 1 0 0.918079 -0.692372 -3.071292 18 1 0 2.085906 -0.659477 -1.772667 19 8 0 -2.808191 -0.663819 -1.548221 20 8 0 -2.807986 1.624370 -1.547379 21 6 0 -3.606047 0.480179 -1.279003 22 1 0 -3.903427 0.479882 -0.226630 23 1 0 -4.495532 0.480443 -1.933807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382749 0.000000 3 C 2.401933 2.732783 0.000000 4 C 1.411454 2.401912 1.382778 0.000000 5 H 1.087082 2.145447 3.377788 2.167326 0.000000 6 H 2.167314 3.377805 2.145438 1.087079 2.490717 7 C 2.832029 2.301558 3.012452 3.157967 3.428416 8 H 3.464824 2.518201 3.700726 3.975485 4.079780 9 C 3.157698 3.012837 2.300862 2.831659 3.898285 10 H 3.975597 3.701557 2.517807 3.464690 4.832080 11 H 3.385375 3.814583 1.088929 2.134903 4.268859 12 H 2.134950 1.088923 3.814526 3.385395 2.458170 13 C 2.922654 2.559484 1.514631 2.518510 4.009209 14 H 3.844434 3.324112 2.155759 3.387149 4.922756 15 H 3.500320 3.281093 2.129121 3.005373 4.542680 16 C 2.518380 1.514620 2.559452 2.922396 3.491793 17 H 3.387282 2.155802 3.324771 3.844805 4.289400 18 H 3.004598 2.129023 3.280306 3.499020 3.866316 19 O 3.068879 2.932730 3.853972 3.556528 3.224353 20 O 3.555841 3.853943 2.932375 3.068473 4.011246 21 C 3.694981 3.936118 3.936106 3.695254 3.831326 22 H 3.741091 4.300238 4.300512 3.741526 3.607989 23 H 4.757442 4.849136 4.848938 4.757619 4.889110 6 7 8 9 10 6 H 0.000000 7 C 3.898699 0.000000 8 H 4.832178 1.081387 0.000000 9 C 3.428011 1.383373 2.212356 0.000000 10 H 4.079421 2.212209 2.692531 1.081404 0.000000 11 H 2.458045 3.751124 4.484447 2.702754 2.635126 12 H 4.268939 2.703264 2.635602 3.751368 4.485136 13 C 3.491885 3.201642 3.449927 2.845406 2.777124 14 H 4.289309 3.332346 3.431210 2.804565 2.339046 15 H 3.866985 4.280189 4.499390 3.894263 3.756184 16 C 4.008937 2.846083 2.777355 3.202453 3.451420 17 H 4.923213 2.806266 2.340219 3.334712 3.434376 18 H 4.541191 3.895101 3.757058 4.280718 4.500716 19 O 4.012291 1.392857 2.109855 2.259537 3.257572 20 O 3.223920 2.259516 3.257776 1.392850 2.109822 21 C 3.831897 2.244679 3.162305 2.244725 3.162135 22 H 3.608888 3.088966 4.046363 3.088983 4.046285 23 H 4.889525 2.864071 3.564737 2.864115 3.564369 11 12 13 14 15 11 H 0.000000 12 H 4.890644 0.000000 13 C 2.218800 3.541352 0.000000 14 H 2.505186 4.211052 1.098327 0.000000 15 H 2.585717 4.223812 1.098721 1.746791 0.000000 16 C 3.541372 2.218862 1.557675 2.203832 2.181363 17 H 4.211963 2.504856 2.203827 2.343591 2.896917 18 H 4.222917 2.586286 2.181339 2.897594 2.279743 19 O 4.540404 3.069724 4.375071 4.642666 5.405276 20 O 3.069753 4.540128 3.946862 4.024513 4.898812 21 C 4.312275 4.311890 4.822207 5.003921 5.825788 22 H 4.650465 4.649688 5.374733 5.718384 6.290078 23 H 5.128491 5.128367 5.639164 5.652906 6.680944 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098727 1.746805 0.000000 19 O 3.947234 4.025624 4.899243 0.000000 20 O 4.375573 4.644692 5.405265 2.288190 0.000000 21 C 4.822588 5.005486 5.825877 1.420487 1.420599 22 H 5.374867 5.719545 6.289712 2.062570 2.062576 23 H 5.639719 5.654781 6.681370 2.074881 2.075020 21 22 23 21 C 0.000000 22 H 1.093583 0.000000 23 H 1.104515 1.806943 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814098 -0.705624 1.466890 2 6 0 1.103077 -1.366405 0.287121 3 6 0 1.102887 1.366378 0.286766 4 6 0 0.814279 0.705830 1.466791 5 1 0 0.371011 -1.245148 2.300158 6 1 0 0.371433 1.245569 2.300044 7 6 0 -0.755924 -0.691477 -0.890062 8 1 0 -0.450221 -1.345900 -1.694843 9 6 0 -0.755940 0.691897 -0.889586 10 1 0 -0.450841 1.346631 -1.694368 11 1 0 0.964092 2.445331 0.238172 12 1 0 0.963996 -2.445313 0.238466 13 6 0 2.082336 0.778775 -0.707975 14 1 0 1.881534 1.171192 -1.713961 15 1 0 3.087426 1.140334 -0.450572 16 6 0 2.082936 -0.778900 -0.707258 17 1 0 1.883486 -1.172398 -1.713080 18 1 0 3.088053 -1.139408 -0.448462 19 8 0 -1.797599 -1.144188 -0.083827 20 8 0 -1.797573 1.144002 -0.082970 21 6 0 -2.587512 -0.000263 0.208160 22 1 0 -2.854606 -0.000593 1.268624 23 1 0 -3.495401 -0.000073 -0.420880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532519 0.9988870 0.9273124 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1198188527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000055 -0.000063 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586496 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001568 -0.000001331 -0.000006147 2 6 -0.000004331 -0.000002087 0.000004894 3 6 0.000014201 0.000010620 0.000015360 4 6 -0.000011723 -0.000000466 -0.000004223 5 1 -0.000002250 0.000001565 -0.000001481 6 1 -0.000001870 -0.000000784 -0.000001301 7 6 -0.000027617 0.000005586 0.000011925 8 1 -0.000008486 0.000006317 -0.000006916 9 6 -0.000024846 -0.000004408 -0.000026324 10 1 0.000007376 -0.000001019 0.000002590 11 1 -0.000000782 0.000000462 0.000000347 12 1 0.000006160 -0.000001305 0.000007382 13 6 -0.000002615 -0.000006667 -0.000004985 14 1 0.000000393 -0.000000664 -0.000001741 15 1 -0.000000948 -0.000001553 0.000000221 16 6 -0.000000622 0.000003075 -0.000003718 17 1 -0.000003619 0.000003122 -0.000001876 18 1 -0.000000260 -0.000001103 -0.000003322 19 8 0.000053263 -0.000025792 0.000013109 20 8 0.000004472 -0.000027125 0.000018926 21 6 0.000006666 0.000040933 -0.000017579 22 1 0.000002437 -0.000004233 0.000002525 23 1 -0.000003432 0.000006858 0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053263 RMS 0.000012307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028859 RMS 0.000006154 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00045 0.00198 0.00316 0.00531 Eigenvalues --- 0.01345 0.01449 0.01497 0.01610 0.02302 Eigenvalues --- 0.02416 0.02530 0.02781 0.03193 0.03554 Eigenvalues --- 0.03627 0.04080 0.04361 0.04644 0.05137 Eigenvalues --- 0.05190 0.05473 0.06542 0.07202 0.07461 Eigenvalues --- 0.07504 0.07953 0.08524 0.09095 0.09511 Eigenvalues --- 0.09570 0.10233 0.10657 0.10974 0.11805 Eigenvalues --- 0.11868 0.12643 0.14567 0.18600 0.18941 Eigenvalues --- 0.23111 0.25498 0.25814 0.25892 0.28659 Eigenvalues --- 0.29173 0.29885 0.30413 0.31511 0.31897 Eigenvalues --- 0.31916 0.32784 0.33996 0.35271 0.35272 Eigenvalues --- 0.35972 0.36064 0.37672 0.38793 0.39179 Eigenvalues --- 0.41535 0.41588 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56317 0.56239 0.17429 -0.17365 -0.15413 D67 R13 D3 D33 D20 1 0.15359 -0.12228 -0.11750 0.11690 0.11257 RFO step: Lambda0=2.746578021D-09 Lambda=-2.36246552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125361 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00000 0.00000 0.00005 0.00005 2.61307 R2 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66724 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 4.34931 0.00000 0.00000 -0.00096 -0.00096 4.34836 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R7 2.61307 0.00000 0.00000 -0.00004 -0.00004 2.61303 R8 4.34800 0.00000 0.00000 0.00029 0.00029 4.34829 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04352 0.00000 0.00000 0.00005 0.00005 2.04357 R13 2.61420 -0.00001 0.00000 0.00006 0.00006 2.61425 R14 2.63212 -0.00003 0.00000 -0.00004 -0.00004 2.63208 R15 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R16 2.63210 -0.00001 0.00000 0.00014 0.00014 2.63224 R17 2.07554 0.00000 0.00000 -0.00003 -0.00003 2.07551 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R20 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.68433 0.00002 0.00000 0.00033 0.00033 2.68466 R23 2.68454 -0.00003 0.00000 -0.00045 -0.00045 2.68409 R24 2.06657 0.00000 0.00000 -0.00004 -0.00004 2.06653 R25 2.08723 0.00000 0.00000 0.00004 0.00004 2.08727 A1 2.06893 0.00000 0.00000 0.00004 0.00003 2.06897 A2 2.09672 0.00000 0.00000 -0.00009 -0.00009 2.09662 A3 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09021 A4 1.69860 -0.00001 0.00000 -0.00026 -0.00026 1.69834 A5 2.07706 0.00000 0.00000 -0.00017 -0.00017 2.07689 A6 2.10596 0.00000 0.00000 0.00028 0.00028 2.10624 A7 1.73608 0.00000 0.00000 0.00042 0.00042 1.73650 A8 1.64386 0.00000 0.00000 -0.00010 -0.00010 1.64376 A9 2.02374 0.00000 0.00000 -0.00013 -0.00013 2.02361 A10 1.69879 -0.00001 0.00000 -0.00024 -0.00024 1.69855 A11 2.07693 0.00000 0.00000 0.00010 0.00010 2.07702 A12 2.10610 0.00000 0.00000 -0.00018 -0.00018 2.10592 A13 1.73622 0.00000 0.00000 -0.00019 -0.00019 1.73603 A14 1.64378 0.00000 0.00000 0.00035 0.00034 1.64413 A15 2.02363 0.00000 0.00000 0.00012 0.00012 2.02374 A16 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09666 0.00000 0.00000 0.00006 0.00006 2.09673 A19 1.54564 0.00001 0.00000 0.00043 0.00043 1.54607 A20 1.86824 0.00000 0.00000 0.00014 0.00014 1.86838 A21 1.78513 -0.00002 0.00000 -0.00020 -0.00020 1.78493 A22 2.22110 -0.00001 0.00000 -0.00035 -0.00035 2.22075 A23 2.03253 0.00000 0.00000 0.00019 0.00019 2.03272 A24 1.90161 0.00001 0.00000 -0.00005 -0.00006 1.90156 A25 1.86848 0.00000 0.00000 -0.00010 -0.00010 1.86838 A26 1.54587 0.00000 0.00000 0.00024 0.00024 1.54611 A27 1.78538 -0.00002 0.00000 -0.00084 -0.00084 1.78453 A28 2.22080 0.00000 0.00000 0.00023 0.00023 2.22103 A29 1.90159 0.00000 0.00000 -0.00010 -0.00010 1.90149 A30 2.03247 0.00000 0.00000 0.00021 0.00021 2.03267 A31 1.92272 0.00000 0.00000 0.00007 0.00008 1.92279 A32 1.88602 0.00000 0.00000 -0.00015 -0.00015 1.88587 A33 1.96915 0.00000 0.00000 0.00007 0.00007 1.96921 A34 1.83822 0.00000 0.00000 0.00005 0.00005 1.83828 A35 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93665 A36 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A37 1.96919 0.00000 0.00000 -0.00005 -0.00005 1.96914 A38 1.92280 0.00000 0.00000 -0.00013 -0.00013 1.92267 A39 1.88589 0.00000 0.00000 0.00018 0.00018 1.88607 A40 1.93669 0.00000 0.00000 0.00000 0.00000 1.93668 A41 1.90559 0.00000 0.00000 0.00005 0.00005 1.90564 A42 1.83825 0.00000 0.00000 -0.00004 -0.00004 1.83821 A43 1.84743 -0.00002 0.00000 -0.00042 -0.00042 1.84701 A44 1.84738 0.00000 0.00000 -0.00020 -0.00020 1.84718 A45 1.87268 0.00000 0.00000 -0.00013 -0.00013 1.87255 A46 1.91230 -0.00001 0.00000 -0.00027 -0.00027 1.91203 A47 1.91789 0.00001 0.00000 0.00010 0.00010 1.91798 A48 1.91217 0.00000 0.00000 0.00021 0.00021 1.91238 A49 1.91795 0.00000 0.00000 -0.00004 -0.00004 1.91791 A50 1.92998 0.00000 0.00000 0.00013 0.00013 1.93011 D1 -1.15232 0.00000 0.00000 0.00018 0.00018 -1.15214 D2 -2.98710 0.00000 0.00000 -0.00011 -0.00011 -2.98721 D3 0.58094 0.00000 0.00000 -0.00003 -0.00003 0.58090 D4 1.73993 0.00000 0.00000 -0.00028 -0.00028 1.73965 D5 -0.09485 0.00000 0.00000 -0.00057 -0.00057 -0.09542 D6 -2.81000 0.00000 0.00000 -0.00049 -0.00049 -2.81049 D7 0.00046 0.00000 0.00000 -0.00102 -0.00102 -0.00055 D8 2.89332 0.00000 0.00000 -0.00075 -0.00075 2.89257 D9 -2.89273 0.00000 0.00000 -0.00055 -0.00055 -2.89328 D10 0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00016 D11 -3.04030 0.00000 0.00000 0.00119 0.00119 -3.03911 D12 0.99603 0.00000 0.00000 0.00137 0.00137 0.99740 D13 -1.00206 0.00000 0.00000 0.00147 0.00147 -1.00060 D14 -0.92606 0.00000 0.00000 0.00105 0.00105 -0.92501 D15 3.11027 0.00000 0.00000 0.00123 0.00123 3.11151 D16 1.11218 0.00000 0.00000 0.00133 0.00133 1.11350 D17 1.11942 0.00000 0.00000 0.00096 0.00096 1.12039 D18 -1.12743 0.00000 0.00000 0.00115 0.00115 -1.12628 D19 -3.12553 0.00000 0.00000 0.00124 0.00124 -3.12428 D20 -0.55118 0.00000 0.00000 0.00195 0.00195 -0.54923 D21 -2.72622 0.00000 0.00000 0.00209 0.00209 -2.72413 D22 1.55731 0.00000 0.00000 0.00210 0.00210 1.55941 D23 1.21278 0.00000 0.00000 0.00164 0.00164 1.21441 D24 -0.96226 0.00000 0.00000 0.00178 0.00178 -0.96048 D25 -2.96192 0.00000 0.00000 0.00179 0.00179 -2.96013 D26 3.00446 0.00000 0.00000 0.00204 0.00204 3.00650 D27 0.82942 0.00000 0.00000 0.00218 0.00218 0.83160 D28 -1.17024 0.00000 0.00000 0.00219 0.00219 -1.16805 D29 1.15215 0.00000 0.00000 0.00045 0.00045 1.15260 D30 -1.73976 0.00000 0.00000 0.00019 0.00019 -1.73957 D31 2.98718 0.00000 0.00000 0.00011 0.00011 2.98729 D32 0.09526 0.00000 0.00000 -0.00015 -0.00015 0.09511 D33 -0.58117 0.00001 0.00000 0.00023 0.00023 -0.58094 D34 2.81010 0.00000 0.00000 -0.00003 -0.00003 2.81008 D35 -0.99683 0.00000 0.00000 0.00118 0.00118 -0.99565 D36 3.03969 0.00000 0.00000 0.00086 0.00086 3.04055 D37 1.00145 -0.00001 0.00000 0.00066 0.00066 1.00211 D38 -3.11102 0.00000 0.00000 0.00119 0.00119 -3.10983 D39 0.92549 0.00000 0.00000 0.00088 0.00088 0.92637 D40 -1.11275 0.00000 0.00000 0.00068 0.00068 -1.11207 D41 1.12679 0.00000 0.00000 0.00103 0.00103 1.12782 D42 -1.11988 0.00000 0.00000 0.00071 0.00071 -1.11917 D43 3.12507 -0.00001 0.00000 0.00051 0.00051 3.12558 D44 2.72489 -0.00001 0.00000 0.00176 0.00176 2.72665 D45 -1.55864 0.00000 0.00000 0.00178 0.00178 -1.55686 D46 0.54995 -0.00001 0.00000 0.00170 0.00170 0.55165 D47 0.96072 0.00000 0.00000 0.00186 0.00186 0.96258 D48 2.96038 0.00001 0.00000 0.00188 0.00188 2.96226 D49 -1.21422 0.00000 0.00000 0.00180 0.00180 -1.21242 D50 -0.83106 0.00000 0.00000 0.00188 0.00188 -0.82918 D51 1.16860 0.00000 0.00000 0.00190 0.00190 1.17050 D52 -3.00600 0.00000 0.00000 0.00182 0.00182 -3.00418 D53 0.00046 0.00000 0.00000 -0.00148 -0.00148 -0.00102 D54 1.77310 0.00001 0.00000 -0.00113 -0.00113 1.77198 D55 -1.91817 0.00002 0.00000 -0.00041 -0.00041 -1.91859 D56 -1.77182 -0.00001 0.00000 -0.00201 -0.00201 -1.77383 D57 0.00083 -0.00001 0.00000 -0.00166 -0.00166 -0.00083 D58 2.59273 0.00001 0.00000 -0.00094 -0.00094 2.59179 D59 1.91870 -0.00002 0.00000 -0.00167 -0.00167 1.91703 D60 -2.59184 -0.00001 0.00000 -0.00131 -0.00131 -2.59316 D61 0.00007 0.00000 0.00000 -0.00060 -0.00060 -0.00054 D62 2.15968 0.00000 0.00000 0.00202 0.00202 2.16169 D63 -2.47307 0.00000 0.00000 0.00246 0.00246 -2.47061 D64 0.18618 0.00000 0.00000 0.00198 0.00198 0.18816 D65 -2.16014 0.00000 0.00000 -0.00055 -0.00055 -2.16069 D66 -0.18627 0.00000 0.00000 -0.00109 -0.00109 -0.18737 D67 2.47223 0.00000 0.00000 -0.00044 -0.00044 2.47179 D68 0.00090 0.00000 0.00000 -0.00256 -0.00256 -0.00166 D69 2.16833 0.00000 0.00000 -0.00277 -0.00277 2.16556 D70 -2.09631 0.00000 0.00000 -0.00279 -0.00279 -2.09910 D71 -2.16639 0.00000 0.00000 -0.00268 -0.00268 -2.16907 D72 0.00104 0.00000 0.00000 -0.00289 -0.00289 -0.00185 D73 2.01959 0.00000 0.00000 -0.00291 -0.00291 2.01668 D74 2.09826 0.00000 0.00000 -0.00271 -0.00271 2.09554 D75 -2.01750 0.00000 0.00000 -0.00292 -0.00293 -2.02042 D76 0.00105 0.00000 0.00000 -0.00294 -0.00294 -0.00190 D77 -0.29989 -0.00001 0.00000 -0.00267 -0.00267 -0.30256 D78 -2.37454 0.00000 0.00000 -0.00270 -0.00270 -2.37724 D79 1.78480 0.00000 0.00000 -0.00274 -0.00274 1.78206 D80 0.29993 0.00001 0.00000 0.00233 0.00233 0.30226 D81 2.37466 0.00000 0.00000 0.00205 0.00205 2.37671 D82 -1.78472 0.00000 0.00000 0.00231 0.00231 -1.78242 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005457 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-1.167638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241475 -0.225543 0.076638 2 6 0 0.081113 -0.886232 -1.094471 3 6 0 0.080416 1.846562 -1.094621 4 6 0 -0.242172 1.185897 0.076480 5 1 0 -0.707965 -0.765276 0.896887 6 1 0 -0.709317 1.725391 0.896517 7 6 0 -1.743914 -0.212037 -2.323122 8 1 0 -1.416506 -0.867104 -3.118825 9 6 0 -1.743618 1.171365 -2.324129 10 1 0 -1.415344 1.825368 -3.120332 11 1 0 -0.057435 2.925435 -1.147384 12 1 0 -0.055837 -1.965250 -1.146742 13 6 0 1.088718 1.259170 -2.060231 14 1 0 0.918467 1.652716 -3.071381 15 1 0 2.085884 1.619721 -1.772370 16 6 0 1.088215 -0.298493 -2.061113 17 1 0 0.915840 -0.690824 -3.072393 18 1 0 2.085675 -0.660043 -1.775555 19 8 0 -2.807497 -0.663587 -1.545377 20 8 0 -2.807513 1.624442 -1.547547 21 6 0 -3.605980 0.480863 -1.279028 22 1 0 -3.905047 0.481684 -0.227157 23 1 0 -4.494343 0.480334 -1.935385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401891 2.732794 0.000000 4 C 1.411440 2.401948 1.382758 0.000000 5 H 1.087075 2.145409 3.377772 2.167280 0.000000 6 H 2.167307 3.377778 2.145458 1.087078 2.490666 7 C 2.831316 2.301053 3.012511 3.157140 3.427495 8 H 3.464575 2.518181 3.701643 3.975405 4.079012 9 C 3.157763 3.012542 2.301017 2.831514 3.898474 10 H 3.975528 3.700847 2.518184 3.464803 4.832170 11 H 3.385376 3.814551 1.088924 2.134939 4.268908 12 H 2.134877 1.088930 3.814603 3.385368 2.457973 13 C 2.922328 2.559435 1.514630 2.518367 4.008865 14 H 3.844912 3.324995 2.155802 3.387334 4.923323 15 H 3.498633 3.280008 2.129014 3.004379 4.540785 16 C 2.518606 1.514625 2.559497 2.922780 3.491978 17 H 3.387073 2.155720 3.323829 3.844278 4.289227 18 H 3.005834 2.129156 3.281433 3.500914 3.867485 19 O 3.067129 2.932056 3.852800 3.554138 3.222270 20 O 3.555977 3.853949 2.931658 3.067696 4.011746 21 C 3.695502 3.936707 3.935563 3.694547 3.832226 22 H 3.743557 4.302662 4.301082 3.742294 3.611055 23 H 4.757456 4.848653 4.847874 4.756719 4.889782 6 7 8 9 10 6 H 0.000000 7 C 3.897446 0.000000 8 H 4.831574 1.081412 0.000000 9 C 3.427722 1.383403 2.212217 0.000000 10 H 4.079650 2.212357 2.692473 1.081399 0.000000 11 H 2.458168 3.751040 4.485198 2.702721 2.635638 12 H 4.268814 2.703188 2.635613 3.751427 4.484652 13 C 3.491798 3.202712 3.452218 2.845959 2.777539 14 H 4.289426 3.335485 3.435671 2.806560 2.340700 15 H 3.866170 4.280889 4.501552 3.894938 3.757378 16 C 4.009339 2.845536 2.777715 3.201397 3.449716 17 H 4.922548 2.804449 2.339459 3.331721 3.430443 18 H 4.543374 3.894392 3.756663 4.280009 4.499203 19 O 4.009042 1.392837 2.109980 2.259501 3.257833 20 O 3.222742 2.259517 3.257548 1.392922 2.110015 21 C 3.830470 2.244445 3.161592 2.244420 3.161800 22 H 3.608620 3.089468 4.046457 3.089454 4.046551 23 H 4.888379 2.862618 3.562191 2.862715 3.562787 11 12 13 14 15 11 H 0.000000 12 H 4.890686 0.000000 13 C 2.218873 3.541377 0.000000 14 H 2.504788 4.212266 1.098312 0.000000 15 H 2.586371 4.222606 1.098726 1.746820 0.000000 16 C 3.541345 2.218786 1.557663 2.203786 2.181343 17 H 4.210731 2.505285 2.203823 2.343542 2.897875 18 H 4.224119 2.585546 2.181362 2.896618 2.279766 19 O 4.538978 3.069995 4.375221 4.645078 5.404646 20 O 3.068492 4.540733 3.946757 4.025643 4.898561 21 C 4.311082 4.313291 4.822472 5.005635 5.825607 22 H 4.650038 4.652907 5.376090 5.720770 6.290792 23 H 5.126950 5.128662 5.638506 5.653625 6.680132 16 17 18 19 20 16 C 0.000000 17 H 1.098329 0.000000 18 H 1.098721 1.746783 0.000000 19 O 3.946625 4.024396 4.898584 0.000000 20 O 4.374715 4.642087 5.405012 2.288030 0.000000 21 C 4.822294 5.003585 5.826075 1.420663 1.420360 22 H 5.376313 5.719362 6.292045 2.062514 2.062500 23 H 5.638026 5.651061 6.680019 2.075118 2.074800 21 22 23 21 C 0.000000 22 H 1.093561 0.000000 23 H 1.104533 1.807018 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814097 -0.706710 1.466289 2 6 0 1.103411 -1.366506 0.286020 3 6 0 1.102324 1.366287 0.287861 4 6 0 0.813196 0.704730 1.467169 5 1 0 0.371151 -1.247105 2.299057 6 1 0 0.369437 1.243560 2.300522 7 6 0 -0.755847 -0.691725 -0.889853 8 1 0 -0.451061 -1.346168 -1.695000 9 6 0 -0.755776 0.691678 -0.889870 10 1 0 -0.450324 1.346304 -1.694597 11 1 0 0.962877 2.445176 0.239810 12 1 0 0.965185 -2.445509 0.236878 13 6 0 2.082897 0.779751 -0.706401 14 1 0 1.883960 1.173995 -1.712027 15 1 0 3.087780 1.140257 -0.446697 16 6 0 2.082590 -0.777910 -0.708391 17 1 0 1.881638 -1.169544 -1.714655 18 1 0 3.087803 -1.139504 -0.451519 19 8 0 -1.796864 -1.144005 -0.082561 20 8 0 -1.797266 1.144025 -0.083079 21 6 0 -2.587628 0.000125 0.207168 22 1 0 -2.856721 0.000142 1.267104 23 1 0 -3.494262 -0.000077 -0.423711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534936 0.9990734 0.9274377 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503305658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 0.000072 -0.000040 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586462 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007759 0.000001567 -0.000005596 2 6 0.000009451 -0.000002417 0.000010452 3 6 -0.000005146 -0.000001976 -0.000010586 4 6 0.000005765 -0.000001118 0.000002422 5 1 0.000003925 -0.000001473 0.000001559 6 1 0.000002345 -0.000000866 -0.000000132 7 6 0.000015059 -0.000003851 -0.000025005 8 1 0.000013708 -0.000007036 0.000010172 9 6 -0.000020288 -0.000006503 0.000030420 10 1 -0.000013018 -0.000005006 -0.000006683 11 1 0.000004914 0.000000578 0.000005215 12 1 -0.000006320 0.000000656 -0.000005064 13 6 0.000003561 0.000001883 -0.000000294 14 1 -0.000003233 -0.000001365 -0.000001581 15 1 0.000000518 0.000000694 -0.000003563 16 6 -0.000002438 0.000004091 -0.000001701 17 1 0.000001002 -0.000000662 -0.000000984 18 1 -0.000000076 0.000001693 0.000000795 19 8 -0.000058286 0.000061518 -0.000004977 20 8 0.000050852 0.000064880 -0.000004304 21 6 0.000006386 -0.000099798 0.000003191 22 1 0.000001075 0.000009613 0.000001926 23 1 -0.000001999 -0.000015101 0.000004318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099798 RMS 0.000020111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062791 RMS 0.000008132 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00034 0.00194 0.00355 0.00534 Eigenvalues --- 0.01345 0.01451 0.01497 0.01611 0.02307 Eigenvalues --- 0.02415 0.02530 0.02760 0.03190 0.03554 Eigenvalues --- 0.03628 0.04080 0.04360 0.04642 0.05099 Eigenvalues --- 0.05190 0.05469 0.06289 0.07201 0.07454 Eigenvalues --- 0.07504 0.07953 0.08524 0.09065 0.09482 Eigenvalues --- 0.09563 0.10257 0.10656 0.10972 0.11806 Eigenvalues --- 0.11867 0.12641 0.14567 0.18598 0.18921 Eigenvalues --- 0.23073 0.25488 0.25803 0.25892 0.28658 Eigenvalues --- 0.29154 0.29885 0.30413 0.31511 0.31867 Eigenvalues --- 0.31916 0.32789 0.33996 0.35271 0.35272 Eigenvalues --- 0.35972 0.36064 0.37717 0.38792 0.39195 Eigenvalues --- 0.41535 0.41575 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56917 0.55486 -0.17777 0.17285 0.15703 D63 R13 D33 D3 D54 1 -0.15179 -0.12216 0.11864 -0.11520 -0.11480 RFO step: Lambda0=6.021323717D-11 Lambda=-1.41735159D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070358 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34836 0.00000 0.00000 0.00011 0.00011 4.34847 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R8 4.34829 0.00000 0.00000 -0.00006 -0.00006 4.34824 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R13 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R14 2.63208 0.00001 0.00000 0.00005 0.00005 2.63213 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63224 -0.00001 0.00000 -0.00011 -0.00011 2.63213 R17 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68466 -0.00006 0.00000 -0.00030 -0.00030 2.68436 R23 2.68409 0.00006 0.00000 0.00033 0.00033 2.68442 R24 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R25 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 A1 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A2 2.09662 0.00000 0.00000 0.00005 0.00005 2.09668 A3 2.09021 0.00000 0.00000 0.00003 0.00003 2.09024 A4 1.69834 0.00000 0.00000 0.00013 0.00013 1.69847 A5 2.07689 0.00000 0.00000 0.00006 0.00006 2.07695 A6 2.10624 0.00000 0.00000 -0.00016 -0.00016 2.10609 A7 1.73650 0.00000 0.00000 -0.00022 -0.00022 1.73628 A8 1.64376 0.00000 0.00000 0.00013 0.00013 1.64389 A9 2.02361 0.00000 0.00000 0.00007 0.00007 2.02368 A10 1.69855 0.00000 0.00000 -0.00003 -0.00003 1.69852 A11 2.07702 0.00000 0.00000 -0.00007 -0.00007 2.07695 A12 2.10592 0.00000 0.00000 0.00013 0.00013 2.10605 A13 1.73603 0.00000 0.00000 0.00019 0.00019 1.73622 A14 1.64413 0.00000 0.00000 -0.00016 -0.00016 1.64397 A15 2.02374 0.00000 0.00000 -0.00005 -0.00005 2.02369 A16 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 A19 1.54607 -0.00001 0.00000 -0.00008 -0.00008 1.54599 A20 1.86838 0.00000 0.00000 -0.00002 -0.00002 1.86836 A21 1.78493 0.00000 0.00000 -0.00006 -0.00006 1.78487 A22 2.22075 0.00001 0.00000 0.00017 0.00017 2.22092 A23 2.03272 0.00000 0.00000 -0.00007 -0.00007 2.03265 A24 1.90156 -0.00001 0.00000 -0.00002 -0.00002 1.90154 A25 1.86838 0.00000 0.00000 0.00002 0.00002 1.86840 A26 1.54611 0.00000 0.00000 -0.00005 -0.00005 1.54606 A27 1.78453 0.00000 0.00000 0.00027 0.00027 1.78480 A28 2.22103 -0.00001 0.00000 -0.00015 -0.00015 2.22088 A29 1.90149 0.00001 0.00000 0.00006 0.00006 1.90156 A30 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03265 A31 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92275 A32 1.88587 0.00000 0.00000 0.00009 0.00009 1.88596 A33 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96918 A34 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A35 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96914 0.00000 0.00000 0.00003 0.00003 1.96918 A38 1.92267 0.00000 0.00000 0.00006 0.00006 1.92273 A39 1.88607 0.00000 0.00000 -0.00009 -0.00009 1.88598 A40 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A41 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A42 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A43 1.84701 0.00002 0.00000 0.00020 0.00020 1.84721 A44 1.84718 -0.00002 0.00000 0.00000 0.00000 1.84719 A45 1.87255 0.00000 0.00000 0.00004 0.00004 1.87259 A46 1.91203 0.00001 0.00000 0.00019 0.00019 1.91222 A47 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A48 1.91238 -0.00001 0.00000 -0.00019 -0.00019 1.91219 A49 1.91791 0.00001 0.00000 0.00005 0.00005 1.91796 A50 1.93011 0.00000 0.00000 -0.00005 -0.00005 1.93005 D1 -1.15214 0.00000 0.00000 -0.00018 -0.00018 -1.15231 D2 -2.98721 0.00000 0.00000 -0.00002 -0.00002 -2.98722 D3 0.58090 0.00000 0.00000 0.00002 0.00002 0.58093 D4 1.73965 0.00000 0.00000 0.00008 0.00008 1.73973 D5 -0.09542 0.00000 0.00000 0.00024 0.00024 -0.09518 D6 -2.81049 0.00000 0.00000 0.00028 0.00028 -2.81021 D7 -0.00055 0.00000 0.00000 0.00054 0.00054 -0.00002 D8 2.89257 0.00000 0.00000 0.00039 0.00039 2.89296 D9 -2.89328 0.00000 0.00000 0.00028 0.00028 -2.89301 D10 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D11 -3.03911 0.00000 0.00000 -0.00070 -0.00070 -3.03981 D12 0.99740 0.00000 0.00000 -0.00084 -0.00084 0.99656 D13 -1.00060 0.00000 0.00000 -0.00079 -0.00079 -1.00139 D14 -0.92501 0.00000 0.00000 -0.00065 -0.00065 -0.92566 D15 3.11151 0.00000 0.00000 -0.00079 -0.00079 3.11071 D16 1.11350 0.00000 0.00000 -0.00074 -0.00074 1.11276 D17 1.12039 0.00000 0.00000 -0.00058 -0.00058 1.11980 D18 -1.12628 0.00000 0.00000 -0.00073 -0.00073 -1.12701 D19 -3.12428 0.00000 0.00000 -0.00068 -0.00068 -3.12496 D20 -0.54923 0.00000 0.00000 -0.00111 -0.00111 -0.55034 D21 -2.72413 0.00000 0.00000 -0.00116 -0.00116 -2.72529 D22 1.55941 0.00000 0.00000 -0.00119 -0.00119 1.55822 D23 1.21441 0.00000 0.00000 -0.00091 -0.00091 1.21350 D24 -0.96048 0.00000 0.00000 -0.00096 -0.00096 -0.96145 D25 -2.96013 0.00000 0.00000 -0.00098 -0.00099 -2.96112 D26 3.00650 0.00000 0.00000 -0.00108 -0.00108 3.00542 D27 0.83160 0.00000 0.00000 -0.00113 -0.00113 0.83047 D28 -1.16805 0.00000 0.00000 -0.00115 -0.00115 -1.16920 D29 1.15260 0.00000 0.00000 -0.00023 -0.00023 1.15237 D30 -1.73957 0.00000 0.00000 -0.00009 -0.00009 -1.73966 D31 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D32 0.09511 0.00000 0.00000 0.00009 0.00009 0.09520 D33 -0.58094 0.00000 0.00000 -0.00005 -0.00005 -0.58099 D34 2.81008 0.00000 0.00000 0.00009 0.00009 2.81016 D35 -0.99565 0.00000 0.00000 -0.00080 -0.00080 -0.99645 D36 3.04055 0.00000 0.00000 -0.00062 -0.00062 3.03993 D37 1.00211 0.00001 0.00000 -0.00061 -0.00061 1.00150 D38 -3.10983 0.00000 0.00000 -0.00077 -0.00077 -3.11060 D39 0.92637 0.00000 0.00000 -0.00059 -0.00059 0.92578 D40 -1.11207 0.00001 0.00000 -0.00057 -0.00057 -1.11264 D41 1.12782 0.00000 0.00000 -0.00071 -0.00071 1.12711 D42 -1.11917 0.00000 0.00000 -0.00053 -0.00053 -1.11970 D43 3.12558 0.00001 0.00000 -0.00052 -0.00052 3.12506 D44 2.72665 0.00000 0.00000 -0.00109 -0.00109 2.72556 D45 -1.55686 0.00000 0.00000 -0.00109 -0.00109 -1.55795 D46 0.55165 0.00000 0.00000 -0.00104 -0.00104 0.55060 D47 0.96258 0.00000 0.00000 -0.00098 -0.00098 0.96161 D48 2.96226 0.00000 0.00000 -0.00098 -0.00098 2.96128 D49 -1.21242 0.00000 0.00000 -0.00093 -0.00093 -1.21335 D50 -0.82918 0.00000 0.00000 -0.00110 -0.00110 -0.83028 D51 1.17050 0.00000 0.00000 -0.00110 -0.00110 1.16939 D52 -3.00418 0.00000 0.00000 -0.00105 -0.00105 -3.00524 D53 -0.00102 0.00000 0.00000 0.00095 0.00095 -0.00007 D54 1.77198 0.00000 0.00000 0.00083 0.00083 1.77280 D55 -1.91859 0.00000 0.00000 0.00061 0.00061 -1.91798 D56 -1.77383 0.00001 0.00000 0.00099 0.00100 -1.77283 D57 -0.00083 0.00001 0.00000 0.00087 0.00087 0.00004 D58 2.59179 0.00001 0.00000 0.00065 0.00065 2.59244 D59 1.91703 0.00001 0.00000 0.00087 0.00087 1.91790 D60 -2.59316 0.00001 0.00000 0.00074 0.00074 -2.59241 D61 -0.00054 0.00001 0.00000 0.00052 0.00052 -0.00001 D62 2.16169 0.00000 0.00000 -0.00094 -0.00094 2.16075 D63 -2.47061 0.00000 0.00000 -0.00107 -0.00107 -2.47169 D64 0.18816 0.00000 0.00000 -0.00088 -0.00088 0.18728 D65 -2.16069 0.00000 0.00000 -0.00006 -0.00006 -2.16075 D66 -0.18737 0.00000 0.00000 0.00011 0.00011 -0.18726 D67 2.47179 0.00000 0.00000 -0.00013 -0.00013 2.47165 D68 -0.00166 0.00000 0.00000 0.00149 0.00149 -0.00017 D69 2.16556 0.00000 0.00000 0.00159 0.00159 2.16715 D70 -2.09910 0.00000 0.00000 0.00161 0.00161 -2.09749 D71 -2.16907 0.00000 0.00000 0.00157 0.00157 -2.16750 D72 -0.00185 0.00000 0.00000 0.00167 0.00167 -0.00018 D73 2.01668 0.00000 0.00000 0.00168 0.00168 2.01836 D74 2.09554 0.00000 0.00000 0.00159 0.00159 2.09714 D75 -2.02042 0.00000 0.00000 0.00169 0.00169 -2.01874 D76 -0.00190 0.00000 0.00000 0.00170 0.00170 -0.00019 D77 -0.30256 0.00000 0.00000 0.00095 0.00095 -0.30161 D78 -2.37724 0.00001 0.00000 0.00105 0.00105 -2.37619 D79 1.78206 0.00001 0.00000 0.00102 0.00102 1.78308 D80 0.30226 0.00000 0.00000 -0.00066 -0.00066 0.30160 D81 2.37671 0.00000 0.00000 -0.00051 -0.00051 2.37619 D82 -1.78242 0.00001 0.00000 -0.00067 -0.00067 -1.78309 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-7.083673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241899 -0.225430 0.076609 2 6 0 0.080725 -0.886208 -1.094431 3 6 0 0.080675 1.846581 -1.094679 4 6 0 -0.241936 1.186007 0.076484 5 1 0 -0.708662 -0.764994 0.896818 6 1 0 -0.708750 1.725690 0.896584 7 6 0 -1.743781 -0.211570 -2.323719 8 1 0 -1.415836 -0.866228 -3.119524 9 6 0 -1.743702 1.171828 -2.323865 10 1 0 -1.415705 1.826247 -3.119847 11 1 0 -0.056761 2.925517 -1.147302 12 1 0 -0.056670 -1.965159 -1.146855 13 6 0 1.088498 1.258949 -2.060642 14 1 0 0.917364 1.651861 -3.071898 15 1 0 2.085782 1.619958 -1.773777 16 6 0 1.088434 -0.298712 -2.060596 17 1 0 0.917083 -0.691675 -3.071798 18 1 0 2.085743 -0.659788 -1.773901 19 8 0 -2.807689 -0.663759 -1.546738 20 8 0 -2.807563 1.624320 -1.546999 21 6 0 -3.605918 0.480336 -1.278949 22 1 0 -3.904359 0.480486 -0.226891 23 1 0 -4.494705 0.480301 -1.934725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401916 2.732788 0.000000 4 C 1.411437 2.401921 1.382771 0.000000 5 H 1.087078 2.145436 3.377785 2.167299 0.000000 6 H 2.167297 3.377783 2.145444 1.087077 2.490684 7 C 2.831504 2.301110 3.012502 3.157488 3.427770 8 H 3.464681 2.518154 3.701199 3.975446 4.079381 9 C 3.157534 3.012566 2.300987 2.831462 3.898126 10 H 3.975491 3.701219 2.518109 3.464703 4.831981 11 H 3.385366 3.814570 1.088927 2.134909 4.268873 12 H 2.134908 1.088927 3.814570 3.385370 2.458066 13 C 2.922530 2.559466 1.514630 2.518468 4.009077 14 H 3.844635 3.324476 2.155774 3.387227 4.922993 15 H 3.499641 3.280645 2.129081 3.005005 4.541915 16 C 2.518493 1.514630 2.559464 2.922565 3.491887 17 H 3.387196 2.155765 3.324353 3.844567 4.289329 18 H 3.005157 2.129094 3.280781 3.499853 3.866847 19 O 3.067681 2.932065 3.853416 3.555217 3.222907 20 O 3.555322 3.853541 2.931879 3.067614 4.010791 21 C 3.694897 3.936093 3.935931 3.694800 3.831306 22 H 3.742197 4.301322 4.301135 3.742076 3.609214 23 H 4.757088 4.848505 4.848351 4.756998 4.889021 6 7 8 9 10 6 H 0.000000 7 C 3.898027 0.000000 8 H 4.831887 1.081402 0.000000 9 C 3.427708 1.383398 2.212293 0.000000 10 H 4.079413 2.212274 2.692475 1.081404 0.000000 11 H 2.458078 3.751175 4.484872 2.702868 2.635537 12 H 4.268866 2.703040 2.635604 3.751282 4.484912 13 C 3.491866 3.202100 3.450985 2.845739 2.777548 14 H 4.289353 3.333743 3.433200 2.805576 2.340068 15 H 3.866706 4.280478 4.500387 3.894659 3.756976 16 C 4.009113 2.845746 2.777548 3.201998 3.450822 17 H 4.922910 2.805410 2.339928 3.333440 3.432803 18 H 4.542156 3.894670 3.756910 4.280411 4.500230 19 O 4.010590 1.392865 2.109954 2.259508 3.257672 20 O 3.222792 2.259517 3.257694 1.392865 2.109952 21 C 3.831114 2.244511 3.161868 2.244518 3.161869 22 H 3.608967 3.089291 4.046444 3.089286 4.046438 23 H 4.888841 2.863143 3.563190 2.863156 3.563191 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218841 3.541368 0.000000 14 H 2.505032 4.211576 1.098320 0.000000 15 H 2.586010 4.223292 1.098724 1.746808 0.000000 16 C 3.541360 2.218836 1.557661 2.203800 2.181344 17 H 4.211429 2.505068 2.203804 2.343536 2.897302 18 H 4.223430 2.585945 2.181346 2.897176 2.279746 19 O 4.539830 3.069472 4.375063 4.643731 5.404903 20 O 3.069167 4.540032 3.946723 4.025066 4.898600 21 C 4.311932 4.312199 4.822326 5.004720 5.825723 22 H 4.650736 4.651046 5.375618 5.719720 6.290711 23 H 5.127813 5.128077 5.638644 5.652982 6.680385 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946782 4.024987 4.898703 0.000000 20 O 4.375001 4.643473 5.404912 2.288079 0.000000 21 C 4.822326 5.004544 5.825793 1.420505 1.420535 22 H 5.375649 5.719594 6.290849 2.062517 2.062522 23 H 5.638630 5.652780 6.680416 2.074953 2.074984 21 22 23 21 C 0.000000 22 H 1.093568 0.000000 23 H 1.104529 1.806988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813725 -0.705796 1.466723 2 6 0 1.102943 -1.366408 0.286896 3 6 0 1.102766 1.366380 0.287002 4 6 0 0.813622 0.705641 1.466781 5 1 0 0.370501 -1.245486 2.299805 6 1 0 0.370298 1.245197 2.299895 7 6 0 -0.755816 -0.691701 -0.889919 8 1 0 -0.450607 -1.346241 -1.694813 9 6 0 -0.755801 0.691698 -0.889889 10 1 0 -0.450603 1.346234 -1.694793 11 1 0 0.963843 2.445317 0.238448 12 1 0 0.964160 -2.445360 0.238261 13 6 0 2.082736 0.778919 -0.707309 14 1 0 1.882893 1.171953 -1.713238 15 1 0 3.087759 1.139939 -0.448876 16 6 0 2.082741 -0.778742 -0.707462 17 1 0 1.882718 -1.171583 -1.713433 18 1 0 3.087816 -1.139807 -0.449293 19 8 0 -1.797176 -1.144039 -0.083053 20 8 0 -1.797158 1.144040 -0.083022 21 6 0 -2.587516 -0.000016 0.207477 22 1 0 -2.855916 -0.000014 1.267596 23 1 0 -3.494594 -0.000009 -0.422757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534323 0.9990558 0.9274314 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1462438868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000007 0.000052 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000499 -0.000000013 -0.000001021 2 6 0.000001421 0.000000085 0.000000694 3 6 0.000001477 0.000000446 0.000001303 4 6 0.000000323 0.000000170 -0.000000675 5 1 0.000001054 0.000000269 -0.000000211 6 1 0.000001160 0.000000056 -0.000000079 7 6 -0.000006012 0.000001506 0.000001625 8 1 -0.000001617 0.000000289 0.000000179 9 6 -0.000000490 -0.000001004 0.000000610 10 1 -0.000000871 0.000000390 0.000000343 11 1 0.000001090 0.000000165 0.000000031 12 1 0.000000036 0.000000056 -0.000000433 13 6 -0.000000287 -0.000000133 -0.000001113 14 1 -0.000001238 -0.000000043 -0.000000895 15 1 -0.000000295 0.000000396 -0.000001885 16 6 -0.000001183 -0.000000515 -0.000001127 17 1 -0.000000635 -0.000000107 -0.000000995 18 1 -0.000000389 -0.000000249 -0.000001530 19 8 0.000007327 -0.000008403 -0.000000286 20 8 -0.000006286 -0.000005045 -0.000000354 21 6 0.000003723 0.000011330 0.000001783 22 1 0.000000916 -0.000001053 0.000001868 23 1 0.000000278 0.000001405 0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011330 RMS 0.000002468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007563 RMS 0.000001049 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03840 0.00016 0.00200 0.00360 0.00527 Eigenvalues --- 0.01345 0.01447 0.01497 0.01610 0.02307 Eigenvalues --- 0.02424 0.02531 0.02739 0.03190 0.03558 Eigenvalues --- 0.03632 0.04080 0.04359 0.04643 0.05069 Eigenvalues --- 0.05190 0.05466 0.06152 0.07202 0.07452 Eigenvalues --- 0.07505 0.07954 0.08524 0.09055 0.09499 Eigenvalues --- 0.09567 0.10279 0.10656 0.10977 0.11806 Eigenvalues --- 0.11868 0.12643 0.14567 0.18598 0.18909 Eigenvalues --- 0.23066 0.25486 0.25812 0.25892 0.28658 Eigenvalues --- 0.29158 0.29885 0.30413 0.31511 0.31859 Eigenvalues --- 0.31916 0.32795 0.34000 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37762 0.38792 0.39211 Eigenvalues --- 0.41534 0.41577 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56946 0.55340 -0.17839 0.17384 0.15677 D63 R13 D33 D3 D54 1 -0.15167 -0.12201 0.11890 -0.11501 -0.11384 RFO step: Lambda0=8.211752459D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053897 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00003 0.00003 2.61308 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34847 0.00000 0.00000 -0.00070 -0.00070 4.34777 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61304 R8 4.34824 0.00000 0.00000 0.00063 0.00063 4.34886 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04357 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R14 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R15 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04354 R16 2.63213 0.00000 0.00000 -0.00004 -0.00004 2.63209 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07554 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68436 0.00001 0.00000 0.00015 0.00015 2.68451 R23 2.68442 -0.00001 0.00000 -0.00012 -0.00012 2.68430 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06656 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.06894 0.00000 0.00000 -0.00004 -0.00004 2.06890 A2 2.09668 0.00000 0.00000 0.00003 0.00003 2.09671 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 0.00018 0.00018 1.69865 A5 2.07695 0.00000 0.00000 -0.00002 -0.00002 2.07694 A6 2.10609 0.00000 0.00000 -0.00016 -0.00016 2.10593 A7 1.73628 0.00000 0.00000 -0.00012 -0.00012 1.73616 A8 1.64389 0.00000 0.00000 0.00028 0.00028 1.64417 A9 2.02368 0.00000 0.00000 0.00003 0.00003 2.02371 A10 1.69852 0.00000 0.00000 -0.00019 -0.00019 1.69834 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A12 2.10605 0.00000 0.00000 0.00015 0.00015 2.10620 A13 1.73622 0.00000 0.00000 0.00014 0.00014 1.73636 A14 1.64397 0.00000 0.00000 -0.00027 -0.00027 1.64370 A15 2.02369 0.00000 0.00000 -0.00003 -0.00003 2.02366 A16 2.06893 0.00000 0.00000 0.00004 0.00004 2.06897 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A19 1.54599 0.00000 0.00000 0.00033 0.00033 1.54632 A20 1.86836 0.00000 0.00000 0.00015 0.00015 1.86851 A21 1.78487 0.00000 0.00000 -0.00019 -0.00019 1.78468 A22 2.22092 0.00000 0.00000 -0.00016 -0.00016 2.22076 A23 2.03265 0.00000 0.00000 -0.00007 -0.00007 2.03258 A24 1.90154 0.00000 0.00000 0.00005 0.00005 1.90159 A25 1.86840 0.00000 0.00000 -0.00015 -0.00015 1.86826 A26 1.54606 0.00000 0.00000 -0.00025 -0.00025 1.54581 A27 1.78480 0.00000 0.00000 0.00023 0.00023 1.78503 A28 2.22088 0.00000 0.00000 0.00012 0.00012 2.22100 A29 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90154 A30 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A31 1.92275 0.00000 0.00000 -0.00006 -0.00006 1.92269 A32 1.88596 0.00000 0.00000 0.00008 0.00008 1.88604 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83825 0.00000 0.00000 -0.00004 -0.00004 1.83821 A35 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 0.00006 0.00006 1.92279 A39 1.88598 0.00000 0.00000 -0.00007 -0.00007 1.88590 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93665 A41 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A42 1.83824 0.00000 0.00000 0.00004 0.00004 1.83828 A43 1.84721 0.00000 0.00000 0.00003 0.00003 1.84723 A44 1.84719 0.00000 0.00000 0.00013 0.00012 1.84731 A45 1.87259 0.00000 0.00000 0.00003 0.00003 1.87262 A46 1.91222 0.00000 0.00000 -0.00006 -0.00006 1.91216 A47 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A48 1.91219 0.00000 0.00000 0.00006 0.00006 1.91225 A49 1.91796 0.00000 0.00000 -0.00003 -0.00003 1.91793 A50 1.93005 0.00000 0.00000 -0.00002 -0.00002 1.93003 D1 -1.15231 0.00000 0.00000 -0.00016 -0.00016 -1.15247 D2 -2.98722 0.00000 0.00000 -0.00012 -0.00012 -2.98735 D3 0.58093 0.00000 0.00000 0.00026 0.00026 0.58118 D4 1.73973 0.00000 0.00000 -0.00020 -0.00020 1.73953 D5 -0.09518 0.00000 0.00000 -0.00017 -0.00017 -0.09534 D6 -2.81021 0.00000 0.00000 0.00021 0.00021 -2.81000 D7 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00012 D8 2.89296 0.00000 0.00000 0.00015 0.00015 2.89311 D9 -2.89301 0.00000 0.00000 0.00017 0.00017 -2.89283 D10 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00016 D11 -3.03981 0.00000 0.00000 -0.00049 -0.00049 -3.04030 D12 0.99656 0.00000 0.00000 -0.00048 -0.00048 0.99609 D13 -1.00139 0.00000 0.00000 -0.00050 -0.00050 -1.00189 D14 -0.92566 0.00000 0.00000 -0.00049 -0.00049 -0.92615 D15 3.11071 0.00000 0.00000 -0.00047 -0.00047 3.11024 D16 1.11276 0.00000 0.00000 -0.00050 -0.00050 1.11226 D17 1.11980 0.00000 0.00000 -0.00042 -0.00042 1.11939 D18 -1.12701 0.00000 0.00000 -0.00040 -0.00040 -1.12741 D19 -3.12496 0.00000 0.00000 -0.00043 -0.00043 -3.12539 D20 -0.55034 0.00000 0.00000 -0.00105 -0.00105 -0.55139 D21 -2.72529 0.00000 0.00000 -0.00107 -0.00107 -2.72636 D22 1.55822 0.00000 0.00000 -0.00111 -0.00111 1.55712 D23 1.21350 0.00000 0.00000 -0.00069 -0.00069 1.21282 D24 -0.96145 0.00000 0.00000 -0.00071 -0.00071 -0.96215 D25 -2.96112 0.00000 0.00000 -0.00075 -0.00075 -2.96186 D26 3.00542 0.00000 0.00000 -0.00067 -0.00067 3.00475 D27 0.83047 0.00000 0.00000 -0.00069 -0.00069 0.82978 D28 -1.16920 0.00000 0.00000 -0.00073 -0.00073 -1.16993 D29 1.15237 0.00000 0.00000 -0.00016 -0.00016 1.15221 D30 -1.73966 0.00000 0.00000 -0.00018 -0.00018 -1.73984 D31 2.98724 0.00000 0.00000 -0.00010 -0.00010 2.98714 D32 0.09520 0.00000 0.00000 -0.00012 -0.00012 0.09508 D33 -0.58099 0.00000 0.00000 0.00025 0.00025 -0.58074 D34 2.81016 0.00000 0.00000 0.00023 0.00023 2.81039 D35 -0.99645 0.00000 0.00000 -0.00048 -0.00048 -0.99693 D36 3.03993 0.00000 0.00000 -0.00049 -0.00049 3.03944 D37 1.00150 0.00000 0.00000 -0.00045 -0.00045 1.00105 D38 -3.11060 0.00000 0.00000 -0.00048 -0.00048 -3.11107 D39 0.92578 0.00000 0.00000 -0.00049 -0.00049 0.92530 D40 -1.11264 0.00000 0.00000 -0.00045 -0.00045 -1.11309 D41 1.12711 0.00000 0.00000 -0.00041 -0.00041 1.12670 D42 -1.11970 0.00000 0.00000 -0.00042 -0.00042 -1.12011 D43 3.12506 0.00000 0.00000 -0.00038 -0.00038 3.12469 D44 2.72556 0.00000 0.00000 -0.00106 -0.00106 2.72450 D45 -1.55795 0.00000 0.00000 -0.00109 -0.00109 -1.55904 D46 0.55060 0.00000 0.00000 -0.00104 -0.00104 0.54957 D47 0.96161 0.00000 0.00000 -0.00070 -0.00070 0.96091 D48 2.96128 0.00000 0.00000 -0.00073 -0.00073 2.96055 D49 -1.21335 0.00000 0.00000 -0.00068 -0.00068 -1.21402 D50 -0.83028 0.00000 0.00000 -0.00071 -0.00071 -0.83100 D51 1.16939 0.00000 0.00000 -0.00075 -0.00075 1.16865 D52 -3.00524 0.00000 0.00000 -0.00069 -0.00069 -3.00593 D53 -0.00007 0.00000 0.00000 0.00056 0.00056 0.00049 D54 1.77280 0.00000 0.00000 0.00016 0.00016 1.77297 D55 -1.91798 0.00000 0.00000 0.00037 0.00037 -1.91761 D56 -1.77283 0.00000 0.00000 0.00006 0.00006 -1.77277 D57 0.00004 0.00000 0.00000 -0.00033 -0.00033 -0.00029 D58 2.59244 0.00000 0.00000 -0.00012 -0.00012 2.59232 D59 1.91790 0.00000 0.00000 0.00044 0.00044 1.91834 D60 -2.59241 0.00000 0.00000 0.00004 0.00004 -2.59237 D61 -0.00001 0.00000 0.00000 0.00025 0.00025 0.00024 D62 2.16075 0.00000 0.00000 -0.00047 -0.00047 2.16028 D63 -2.47169 0.00000 0.00000 -0.00021 -0.00021 -2.47189 D64 0.18728 0.00000 0.00000 -0.00057 -0.00057 0.18671 D65 -2.16075 0.00000 0.00000 0.00021 0.00021 -2.16054 D66 -0.18726 0.00000 0.00000 0.00015 0.00015 -0.18711 D67 2.47165 0.00000 0.00000 0.00038 0.00038 2.47203 D68 -0.00017 0.00000 0.00000 0.00133 0.00133 0.00116 D69 2.16715 0.00000 0.00000 0.00139 0.00139 2.16854 D70 -2.09749 0.00000 0.00000 0.00143 0.00143 -2.09606 D71 -2.16750 0.00000 0.00000 0.00139 0.00139 -2.16610 D72 -0.00018 0.00000 0.00000 0.00145 0.00145 0.00127 D73 2.01836 0.00000 0.00000 0.00149 0.00149 2.01985 D74 2.09714 0.00000 0.00000 0.00143 0.00143 2.09857 D75 -2.01874 0.00000 0.00000 0.00149 0.00149 -2.01724 D76 -0.00019 0.00000 0.00000 0.00153 0.00153 0.00134 D77 -0.30161 0.00000 0.00000 0.00067 0.00067 -0.30094 D78 -2.37619 0.00000 0.00000 0.00061 0.00061 -2.37558 D79 1.78308 0.00000 0.00000 0.00066 0.00066 1.78374 D80 0.30160 0.00000 0.00000 -0.00050 -0.00050 0.30109 D81 2.37619 0.00000 0.00000 -0.00052 -0.00052 2.37568 D82 -1.78309 0.00000 0.00000 -0.00052 -0.00052 -1.78361 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002578 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-4.116476D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242299 -0.225330 0.076522 2 6 0 0.080256 -0.886111 -1.094554 3 6 0 0.081027 1.846674 -1.094609 4 6 0 -0.241820 1.186104 0.076481 5 1 0 -0.709401 -0.764770 0.896617 6 1 0 -0.708428 1.725913 0.896618 7 6 0 -1.743590 -0.211319 -2.324041 8 1 0 -1.415580 -0.865560 -3.120171 9 6 0 -1.743809 1.172078 -2.323820 10 1 0 -1.415838 1.826884 -3.119486 11 1 0 -0.056111 2.925653 -1.147169 12 1 0 -0.057410 -1.965023 -1.147050 13 6 0 1.088378 1.258810 -2.060920 14 1 0 0.916519 1.651289 -3.072228 15 1 0 2.085797 1.620114 -1.774894 16 6 0 1.088582 -0.298849 -2.060222 17 1 0 0.918110 -0.692247 -3.071397 18 1 0 2.085714 -0.659627 -1.772537 19 8 0 -2.807563 -0.664005 -1.547429 20 8 0 -2.807735 1.624111 -1.546815 21 6 0 -3.605794 0.479989 -1.278806 22 1 0 -3.903730 0.479644 -0.226599 23 1 0 -4.494906 0.480137 -1.934134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382784 0.000000 3 C 2.401934 2.732785 0.000000 4 C 1.411433 2.401901 1.382763 0.000000 5 H 1.087077 2.145470 3.377780 2.167294 0.000000 6 H 2.167298 3.377788 2.145415 1.087079 2.490683 7 C 2.831391 2.300739 3.012652 3.157627 3.427608 8 H 3.464871 2.518149 3.701209 3.975628 4.079636 9 C 3.157360 3.012383 2.301318 2.831538 3.897768 10 H 3.975329 3.701214 2.518159 3.464552 4.831646 11 H 3.385376 3.814565 1.088928 2.134909 4.268848 12 H 2.134911 1.088926 3.814571 3.385356 2.458103 13 C 2.922675 2.559465 1.514628 2.518570 4.009228 14 H 3.844370 3.323993 2.155737 3.387110 4.922671 15 H 3.500490 3.281192 2.129136 3.005621 4.542882 16 C 2.518398 1.514634 2.559463 2.922423 3.491808 17 H 3.387323 2.155805 3.324834 3.844837 4.289427 18 H 3.004543 2.129042 3.280229 3.499000 3.866278 19 O 3.067611 2.931540 3.853896 3.555703 3.222701 20 O 3.554872 3.853083 2.932400 3.067712 4.010002 21 C 3.694250 3.935370 3.936293 3.694823 3.830271 22 H 3.740982 4.300090 4.301221 3.741727 3.607481 23 H 4.756583 4.848054 4.848854 4.757068 4.888046 6 7 8 9 10 6 H 0.000000 7 C 3.898343 0.000000 8 H 4.832224 1.081408 0.000000 9 C 3.427822 1.383398 2.212211 0.000000 10 H 4.079181 2.212335 2.692444 1.081397 0.000000 11 H 2.458039 3.751427 4.484884 2.703304 2.635562 12 H 4.268888 2.702590 2.635650 3.751018 4.484907 13 C 3.491952 3.201649 3.450328 2.845685 2.777475 14 H 4.289261 3.332457 3.431546 2.804835 2.339434 15 H 3.867281 4.280177 4.499776 3.894603 3.756611 16 C 4.008966 2.845780 2.777675 3.202429 3.451507 17 H 4.923237 2.806151 2.340625 3.334725 3.434479 18 H 4.541191 3.894703 3.757337 4.280689 4.500874 19 O 4.011415 1.392871 2.109919 2.259549 3.257728 20 O 3.223014 2.259489 3.257608 1.392842 2.109926 21 C 3.831387 2.244599 3.161988 2.244556 3.161983 22 H 3.608983 3.089158 4.046384 3.089184 4.046413 23 H 4.889021 2.863543 3.563683 2.863420 3.563628 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218820 3.541340 0.000000 14 H 2.505168 4.211005 1.098326 0.000000 15 H 2.585776 4.223829 1.098724 1.746785 0.000000 16 C 3.541384 2.218855 1.557659 2.203815 2.181346 17 H 4.212002 2.504937 2.203787 2.343536 2.896796 18 H 4.222881 2.586169 2.181339 2.897679 2.279742 19 O 4.540522 3.068598 4.374843 4.642670 5.404990 20 O 3.070042 4.539382 3.946828 4.024635 4.898846 21 C 4.312638 4.311203 4.822190 5.003960 5.825821 22 H 4.651298 4.649495 5.375219 5.718842 6.290653 23 H 5.128622 5.127346 5.638747 5.652466 6.680610 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098724 1.746826 0.000000 19 O 3.946675 4.025409 4.898454 0.000000 20 O 4.375232 4.644544 5.404836 2.288117 0.000000 21 C 4.822278 5.005320 5.825440 1.420582 1.420472 22 H 5.375073 5.719820 6.289777 2.062549 2.062518 23 H 5.638977 5.654078 6.680549 2.075025 2.074907 21 22 23 21 C 0.000000 22 H 1.093574 0.000000 23 H 1.104525 1.806977 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813266 -0.705221 1.466958 2 6 0 1.102327 -1.366312 0.287342 3 6 0 1.103299 1.366473 0.286597 4 6 0 0.813848 0.706212 1.466558 5 1 0 0.369643 -1.244425 2.300141 6 1 0 0.370801 1.246258 2.299506 7 6 0 -0.755707 -0.691670 -0.889929 8 1 0 -0.450525 -1.346130 -1.694907 9 6 0 -0.755816 0.691727 -0.890039 10 1 0 -0.450565 1.346313 -1.694873 11 1 0 0.964801 2.445450 0.237696 12 1 0 0.963144 -2.445225 0.239047 13 6 0 2.082710 0.778293 -0.707836 14 1 0 1.882179 1.170541 -1.713942 15 1 0 3.087888 1.139586 -0.450388 16 6 0 2.082818 -0.779366 -0.706764 17 1 0 1.883620 -1.172994 -1.712584 18 1 0 3.087703 -1.140154 -0.447472 19 8 0 -1.797190 -1.144082 -0.083253 20 8 0 -1.797175 1.144035 -0.083193 21 6 0 -2.587371 0.000042 0.207690 22 1 0 -2.855253 -0.000024 1.267947 23 1 0 -3.494766 0.000103 -0.422079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534007 0.9990799 0.9274557 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1479120801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 0.000011 0.000052 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586525 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002134 0.000000256 -0.000001381 2 6 0.000002572 0.000000086 0.000002032 3 6 -0.000003730 -0.000001770 -0.000005309 4 6 0.000003240 -0.000000316 0.000001279 5 1 0.000002214 -0.000000536 0.000000589 6 1 0.000001802 -0.000000333 0.000000063 7 6 0.000002053 -0.000004298 -0.000005389 8 1 0.000002041 -0.000002399 0.000002626 9 6 -0.000009836 -0.000000815 0.000009666 10 1 -0.000003956 -0.000002425 -0.000001940 11 1 -0.000000003 -0.000000090 0.000000446 12 1 0.000000137 -0.000000132 -0.000001519 13 6 0.000000926 0.000002347 -0.000000366 14 1 0.000000708 0.000000603 -0.000001126 15 1 -0.000000519 -0.000000184 -0.000000353 16 6 -0.000000422 0.000000601 -0.000000160 17 1 -0.000002829 0.000000229 -0.000000736 18 1 0.000000168 -0.000000791 -0.000003400 19 8 -0.000018969 0.000026938 0.000003413 20 8 0.000023335 0.000027814 0.000002475 21 6 0.000003001 -0.000042599 -0.000004425 22 1 0.000000601 0.000003880 0.000001002 23 1 -0.000000400 -0.000006068 0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042599 RMS 0.000008276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027598 RMS 0.000003407 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00029 0.00181 0.00351 0.00521 Eigenvalues --- 0.01345 0.01439 0.01497 0.01610 0.02300 Eigenvalues --- 0.02433 0.02536 0.02717 0.03187 0.03556 Eigenvalues --- 0.03632 0.04080 0.04358 0.04649 0.05036 Eigenvalues --- 0.05192 0.05462 0.06043 0.07205 0.07451 Eigenvalues --- 0.07505 0.07953 0.08524 0.09050 0.09519 Eigenvalues --- 0.09579 0.10290 0.10656 0.10989 0.11806 Eigenvalues --- 0.11868 0.12648 0.14568 0.18598 0.18892 Eigenvalues --- 0.23061 0.25485 0.25824 0.25892 0.28658 Eigenvalues --- 0.29154 0.29884 0.30413 0.31511 0.31858 Eigenvalues --- 0.31917 0.32801 0.34004 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37788 0.38792 0.39221 Eigenvalues --- 0.41533 0.41584 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56830 0.55380 -0.17865 0.17348 0.15649 D63 R13 D33 D3 D54 1 -0.15114 -0.12175 0.11904 -0.11583 -0.11222 RFO step: Lambda0=3.844094487D-11 Lambda=-3.22620977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049992 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34777 0.00000 0.00000 0.00063 0.00063 4.34840 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 4.34886 0.00000 0.00000 -0.00059 -0.00059 4.34827 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63214 0.00000 0.00000 -0.00003 -0.00003 2.63211 R15 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63209 -0.00001 0.00000 0.00004 0.00004 2.63213 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68451 -0.00003 0.00000 -0.00009 -0.00009 2.68442 R23 2.68430 0.00003 0.00000 0.00007 0.00007 2.68438 R24 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 A2 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69865 0.00000 0.00000 -0.00017 -0.00017 1.69848 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10593 0.00000 0.00000 0.00015 0.00015 2.10608 A7 1.73616 0.00000 0.00000 0.00011 0.00011 1.73627 A8 1.64417 0.00000 0.00000 -0.00027 -0.00027 1.64391 A9 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A10 1.69834 0.00000 0.00000 0.00017 0.00018 1.69851 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10620 0.00000 0.00000 -0.00015 -0.00015 2.10606 A13 1.73636 0.00000 0.00000 -0.00012 -0.00012 1.73624 A14 1.64370 0.00000 0.00000 0.00026 0.00026 1.64396 A15 2.02366 0.00000 0.00000 0.00002 0.00002 2.02369 A16 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09665 0.00000 0.00000 0.00004 0.00004 2.09668 A19 1.54632 0.00000 0.00000 -0.00029 -0.00029 1.54603 A20 1.86851 0.00000 0.00000 -0.00014 -0.00014 1.86837 A21 1.78468 0.00000 0.00000 0.00017 0.00017 1.78486 A22 2.22076 0.00000 0.00000 0.00013 0.00013 2.22089 A23 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A24 1.90159 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.86826 0.00000 0.00000 0.00014 0.00014 1.86840 A26 1.54581 0.00000 0.00000 0.00025 0.00025 1.54606 A27 1.78503 0.00000 0.00000 -0.00019 -0.00019 1.78483 A28 2.22100 0.00000 0.00000 -0.00012 -0.00012 2.22089 A29 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A30 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03263 A31 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A32 1.88604 0.00000 0.00000 -0.00007 -0.00007 1.88596 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92279 0.00000 0.00000 -0.00006 -0.00005 1.92274 A39 1.88590 0.00000 0.00000 0.00007 0.00007 1.88598 A40 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83828 0.00000 0.00000 -0.00004 -0.00004 1.83824 A43 1.84723 0.00001 0.00000 -0.00002 -0.00002 1.84721 A44 1.84731 -0.00001 0.00000 -0.00008 -0.00008 1.84723 A45 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A46 1.91216 0.00000 0.00000 0.00003 0.00003 1.91219 A47 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A48 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91221 A49 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A50 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 D1 -1.15247 0.00000 0.00000 0.00015 0.00015 -1.15232 D2 -2.98735 0.00000 0.00000 0.00012 0.00012 -2.98723 D3 0.58118 0.00000 0.00000 -0.00024 -0.00024 0.58095 D4 1.73953 0.00000 0.00000 0.00018 0.00018 1.73971 D5 -0.09534 0.00000 0.00000 0.00015 0.00015 -0.09519 D6 -2.81000 0.00000 0.00000 -0.00020 -0.00020 -2.81020 D7 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D8 2.89311 0.00000 0.00000 -0.00014 -0.00014 2.89297 D9 -2.89283 0.00000 0.00000 -0.00016 -0.00016 -2.89300 D10 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D11 -3.04030 0.00000 0.00000 0.00046 0.00046 -3.03984 D12 0.99609 0.00000 0.00000 0.00046 0.00046 0.99654 D13 -1.00189 0.00000 0.00000 0.00046 0.00046 -1.00143 D14 -0.92615 0.00000 0.00000 0.00045 0.00045 -0.92570 D15 3.11024 0.00000 0.00000 0.00045 0.00045 3.11069 D16 1.11226 0.00000 0.00000 0.00046 0.00046 1.11272 D17 1.11939 0.00000 0.00000 0.00038 0.00038 1.11977 D18 -1.12741 0.00000 0.00000 0.00038 0.00038 -1.12703 D19 -3.12539 0.00000 0.00000 0.00039 0.00039 -3.12500 D20 -0.55139 0.00000 0.00000 0.00100 0.00100 -0.55039 D21 -2.72636 0.00000 0.00000 0.00102 0.00102 -2.72534 D22 1.55712 0.00000 0.00000 0.00106 0.00106 1.55818 D23 1.21282 0.00000 0.00000 0.00067 0.00067 1.21348 D24 -0.96215 0.00000 0.00000 0.00069 0.00069 -0.96146 D25 -2.96186 0.00000 0.00000 0.00073 0.00073 -2.96113 D26 3.00475 0.00000 0.00000 0.00065 0.00065 3.00540 D27 0.82978 0.00000 0.00000 0.00067 0.00067 0.83045 D28 -1.16993 0.00000 0.00000 0.00071 0.00071 -1.16922 D29 1.15221 0.00000 0.00000 0.00015 0.00015 1.15236 D30 -1.73984 0.00000 0.00000 0.00016 0.00016 -1.73968 D31 2.98714 0.00000 0.00000 0.00011 0.00011 2.98725 D32 0.09508 0.00000 0.00000 0.00012 0.00012 0.09521 D33 -0.58074 0.00000 0.00000 -0.00024 -0.00024 -0.58098 D34 2.81039 0.00000 0.00000 -0.00022 -0.00022 2.81017 D35 -0.99693 0.00000 0.00000 0.00046 0.00046 -0.99647 D36 3.03944 0.00000 0.00000 0.00046 0.00046 3.03990 D37 1.00105 0.00000 0.00000 0.00044 0.00044 1.00149 D38 -3.11107 0.00000 0.00000 0.00045 0.00045 -3.11062 D39 0.92530 0.00000 0.00000 0.00045 0.00045 0.92575 D40 -1.11309 0.00000 0.00000 0.00043 0.00043 -1.11266 D41 1.12670 0.00000 0.00000 0.00039 0.00039 1.12709 D42 -1.12011 0.00000 0.00000 0.00039 0.00039 -1.11973 D43 3.12469 0.00000 0.00000 0.00036 0.00036 3.12505 D44 2.72450 0.00000 0.00000 0.00102 0.00102 2.72552 D45 -1.55904 0.00000 0.00000 0.00105 0.00105 -1.55799 D46 0.54957 0.00000 0.00000 0.00100 0.00100 0.55057 D47 0.96091 0.00000 0.00000 0.00068 0.00068 0.96159 D48 2.96055 0.00000 0.00000 0.00071 0.00071 2.96126 D49 -1.21402 0.00000 0.00000 0.00066 0.00066 -1.21336 D50 -0.83100 0.00000 0.00000 0.00068 0.00068 -0.83032 D51 1.16865 0.00000 0.00000 0.00071 0.00071 1.16936 D52 -3.00593 0.00000 0.00000 0.00066 0.00066 -3.00527 D53 0.00049 0.00000 0.00000 -0.00054 -0.00054 -0.00004 D54 1.77297 0.00000 0.00000 -0.00014 -0.00014 1.77282 D55 -1.91761 0.00000 0.00000 -0.00038 -0.00038 -1.91799 D56 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D57 -0.00029 0.00000 0.00000 0.00031 0.00031 0.00002 D58 2.59232 0.00000 0.00000 0.00007 0.00007 2.59239 D59 1.91834 0.00000 0.00000 -0.00041 -0.00041 1.91792 D60 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D61 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D62 2.16028 0.00000 0.00000 0.00035 0.00035 2.16063 D63 -2.47189 0.00000 0.00000 0.00012 0.00012 -2.47177 D64 0.18671 0.00000 0.00000 0.00044 0.00044 0.18715 D65 -2.16054 0.00000 0.00000 -0.00008 -0.00008 -2.16062 D66 -0.18711 0.00000 0.00000 -0.00001 -0.00001 -0.18712 D67 2.47203 0.00000 0.00000 -0.00026 -0.00026 2.47177 D68 0.00116 0.00000 0.00000 -0.00128 -0.00128 -0.00012 D69 2.16854 0.00000 0.00000 -0.00134 -0.00134 2.16720 D70 -2.09606 0.00000 0.00000 -0.00138 -0.00138 -2.09744 D71 -2.16610 0.00000 0.00000 -0.00134 -0.00134 -2.16744 D72 0.00127 0.00000 0.00000 -0.00140 -0.00140 -0.00013 D73 2.01985 0.00000 0.00000 -0.00144 -0.00144 2.01842 D74 2.09857 0.00000 0.00000 -0.00138 -0.00138 2.09719 D75 -2.01724 0.00000 0.00000 -0.00144 -0.00144 -2.01868 D76 0.00134 0.00000 0.00000 -0.00147 -0.00147 -0.00013 D77 -0.30094 0.00000 0.00000 -0.00045 -0.00045 -0.30139 D78 -2.37558 0.00000 0.00000 -0.00041 -0.00041 -2.37599 D79 1.78374 0.00000 0.00000 -0.00044 -0.00044 1.78330 D80 0.30109 0.00000 0.00000 0.00028 0.00028 0.30138 D81 2.37568 0.00000 0.00000 0.00029 0.00029 2.37597 D82 -1.78361 0.00000 0.00000 0.00029 0.00029 -1.78331 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002414 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.611182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241963 -0.225417 0.076593 2 6 0 0.080676 -0.886196 -1.094446 3 6 0 0.080678 1.846590 -1.094680 4 6 0 -0.241973 1.186018 0.076473 5 1 0 -0.708762 -0.764974 0.896785 6 1 0 -0.708791 1.725709 0.896566 7 6 0 -1.743759 -0.211563 -2.323772 8 1 0 -1.415805 -0.866186 -3.119603 9 6 0 -1.743696 1.171836 -2.323908 10 1 0 -1.415695 1.826273 -3.119874 11 1 0 -0.056728 2.925530 -1.147304 12 1 0 -0.056734 -1.965145 -1.146874 13 6 0 1.088502 1.258942 -2.060634 14 1 0 0.917366 1.651843 -3.071896 15 1 0 2.085786 1.619956 -1.773777 16 6 0 1.088438 -0.298719 -2.060568 17 1 0 0.917140 -0.691695 -3.071774 18 1 0 2.085730 -0.659793 -1.773814 19 8 0 -2.807673 -0.663794 -1.546843 20 8 0 -2.807598 1.624303 -1.547087 21 6 0 -3.605870 0.480322 -1.278902 22 1 0 -3.904124 0.480434 -0.226790 23 1 0 -4.494777 0.480285 -1.934512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401914 2.732786 0.000000 4 C 1.411435 2.401921 1.382772 0.000000 5 H 1.087078 2.145439 3.377783 2.167296 0.000000 6 H 2.167298 3.377785 2.145445 1.087078 2.490683 7 C 2.831490 2.301073 3.012512 3.157494 3.427750 8 H 3.464702 2.518157 3.701206 3.975465 4.079402 9 C 3.157519 3.012542 2.301007 2.831467 3.898100 10 H 3.975485 3.701212 2.518125 3.464705 4.831963 11 H 3.385366 3.814568 1.088927 2.134912 4.268872 12 H 2.134908 1.088927 3.814568 3.385368 2.458066 13 C 2.922533 2.559462 1.514631 2.518474 4.009080 14 H 3.844623 3.324454 2.155772 3.387224 4.922979 15 H 3.499669 3.280663 2.129083 3.005027 4.541948 16 C 2.518491 1.514630 2.559467 2.922564 3.491884 17 H 3.387203 2.155766 3.324373 3.844581 4.289334 18 H 3.005136 2.129093 3.280764 3.499826 3.866827 19 O 3.067668 2.932011 3.853447 3.555246 3.222884 20 O 3.555318 3.853520 2.931931 3.067650 4.010769 21 C 3.694767 3.935990 3.935894 3.694705 3.831136 22 H 3.741884 4.301063 4.300961 3.741813 3.608850 23 H 4.756993 4.848479 4.848391 4.756938 4.888846 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831915 1.081403 0.000000 9 C 3.427719 1.383399 2.212279 0.000000 10 H 4.079413 2.212279 2.692459 1.081403 0.000000 11 H 2.458080 3.751200 4.484882 2.702906 2.635563 12 H 4.268867 2.702997 2.635611 3.751253 4.484903 13 C 3.491871 3.202081 3.450961 2.845741 2.777563 14 H 4.289351 3.333700 3.433137 2.805556 2.340065 15 H 3.866726 4.280464 4.500365 3.894661 3.756982 16 C 4.009112 2.845735 2.777553 3.202009 3.450855 17 H 4.922927 2.805426 2.339949 3.333481 3.432870 18 H 4.542125 3.894656 3.756926 4.280417 4.500264 19 O 4.010646 1.392855 2.109937 2.259517 3.257678 20 O 3.222842 2.259513 3.257673 1.392862 2.109939 21 C 3.831019 2.244530 3.161906 2.244532 3.161902 22 H 3.608710 3.089235 4.046417 3.089239 4.046418 23 H 4.888739 2.863263 3.563354 2.863271 3.563357 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541364 0.000000 14 H 2.505034 4.211553 1.098320 0.000000 15 H 2.585993 4.223310 1.098724 1.746807 0.000000 16 C 3.541361 2.218835 1.557661 2.203801 2.181346 17 H 4.211451 2.505064 2.203804 2.343538 2.897285 18 H 4.223409 2.585953 2.181347 2.897197 2.279749 19 O 4.539888 3.069390 4.375051 4.643692 5.404901 20 O 3.069251 4.539996 3.946747 4.025066 4.898634 21 C 4.311933 4.312088 4.822290 5.004693 5.825685 22 H 4.650623 4.650787 5.375442 5.719580 6.290525 23 H 5.127884 5.128033 5.638724 5.653095 6.680456 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946755 4.024975 4.898666 0.000000 20 O 4.375017 4.643510 5.404920 2.288097 0.000000 21 C 4.822284 5.004561 5.825728 1.420532 1.420512 22 H 5.375453 5.719476 6.290608 2.062524 2.062521 23 H 5.638707 5.652941 6.680469 2.074975 2.074957 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813668 -0.705753 1.466741 2 6 0 1.102888 -1.366398 0.286930 3 6 0 1.102790 1.366388 0.286981 4 6 0 0.813606 0.705682 1.466770 5 1 0 0.370406 -1.245412 2.299823 6 1 0 0.370286 1.245271 2.299865 7 6 0 -0.755800 -0.691705 -0.889932 8 1 0 -0.450594 -1.346234 -1.694838 9 6 0 -0.755788 0.691694 -0.889925 10 1 0 -0.450584 1.346226 -1.694830 11 1 0 0.963906 2.445328 0.238401 12 1 0 0.964078 -2.445347 0.238319 13 6 0 2.082749 0.778877 -0.707311 14 1 0 1.882904 1.171876 -1.713254 15 1 0 3.087777 1.139899 -0.448900 16 6 0 2.082740 -0.778784 -0.707406 17 1 0 1.882761 -1.171661 -1.713371 18 1 0 3.087798 -1.139850 -0.449174 19 8 0 -1.797169 -1.144056 -0.083102 20 8 0 -1.797178 1.144041 -0.083108 21 6 0 -2.587459 0.000003 0.207556 22 1 0 -2.855666 -0.000006 1.267726 23 1 0 -3.494656 0.000001 -0.422504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534190 0.9990649 0.9274405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1469273877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000008 -0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000220 -0.000000193 -0.000000722 2 6 0.000000491 0.000000099 -0.000000019 3 6 0.000000466 0.000000024 -0.000000198 4 6 0.000000681 0.000000078 -0.000000574 5 1 0.000001405 -0.000000022 0.000000008 6 1 0.000001404 -0.000000005 0.000000004 7 6 -0.000000447 -0.000000318 -0.000000911 8 1 -0.000000593 -0.000000216 0.000000610 9 6 -0.000002000 -0.000000877 0.000001008 10 1 -0.000001197 -0.000000389 0.000000005 11 1 0.000000458 0.000000049 0.000000043 12 1 0.000000067 -0.000000007 -0.000000501 13 6 -0.000000211 0.000000200 -0.000000959 14 1 -0.000001161 -0.000000086 -0.000000976 15 1 -0.000000190 0.000000181 -0.000001873 16 6 -0.000000519 0.000000001 -0.000001041 17 1 -0.000000779 -0.000000030 -0.000000938 18 1 -0.000000230 -0.000000057 -0.000001462 19 8 -0.000001878 0.000003696 0.000001604 20 8 0.000002978 0.000004342 0.000001564 21 6 0.000000654 -0.000006066 0.000001278 22 1 0.000000431 0.000000546 0.000001905 23 1 -0.000000050 -0.000000949 0.000002147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003755 RMS 0.000000500 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 5 6 7 8 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03817 0.00053 0.00205 0.00350 0.00512 Eigenvalues --- 0.01345 0.01432 0.01498 0.01609 0.02295 Eigenvalues --- 0.02440 0.02537 0.02704 0.03187 0.03554 Eigenvalues --- 0.03633 0.04080 0.04357 0.04640 0.05018 Eigenvalues --- 0.05192 0.05461 0.05993 0.07204 0.07450 Eigenvalues --- 0.07505 0.07955 0.08524 0.09047 0.09517 Eigenvalues --- 0.09601 0.10293 0.10657 0.10981 0.11806 Eigenvalues --- 0.11868 0.12651 0.14568 0.18595 0.18885 Eigenvalues --- 0.22985 0.25485 0.25833 0.25892 0.28657 Eigenvalues --- 0.29154 0.29884 0.30413 0.31511 0.31851 Eigenvalues --- 0.31917 0.32807 0.34010 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37831 0.38792 0.39238 Eigenvalues --- 0.41533 0.41587 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56746 0.55428 -0.17832 0.17452 0.15691 D63 R13 D33 D3 D46 1 -0.15286 -0.12137 0.11845 -0.11625 -0.11157 RFO step: Lambda0=4.409018289D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34840 0.00000 0.00000 -0.00008 -0.00008 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34827 0.00000 0.00000 0.00006 0.00006 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63211 0.00000 0.00000 0.00001 0.00001 2.63213 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68442 0.00000 0.00000 -0.00004 -0.00004 2.68438 R23 2.68438 0.00000 0.00000 0.00003 0.00003 2.68441 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00002 -0.00002 2.10606 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64391 0.00000 0.00000 0.00004 0.00004 1.64395 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A10 1.69851 0.00000 0.00000 -0.00003 -0.00003 1.69849 A11 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10606 0.00000 0.00000 0.00002 0.00002 2.10608 A13 1.73624 0.00000 0.00000 0.00003 0.00003 1.73627 A14 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64392 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54603 0.00000 0.00000 0.00003 0.00003 1.54606 A20 1.86837 0.00000 0.00000 0.00002 0.00002 1.86838 A21 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78482 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A25 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A26 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54604 A27 1.78483 0.00000 0.00000 0.00000 0.00000 1.78484 A28 2.22089 0.00000 0.00000 0.00000 0.00000 2.22088 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A31 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88598 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84720 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A49 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15235 D2 -2.98723 0.00000 0.00000 -0.00002 -0.00002 -2.98725 D3 0.58095 0.00000 0.00000 0.00002 0.00002 0.58097 D4 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73969 D5 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D6 -2.81020 0.00000 0.00000 0.00003 0.00003 -2.81017 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D8 2.89297 0.00000 0.00000 0.00003 0.00003 2.89300 D9 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -3.03984 0.00000 0.00000 -0.00004 -0.00004 -3.03988 D12 0.99654 0.00000 0.00000 -0.00005 -0.00005 0.99649 D13 -1.00143 0.00000 0.00000 -0.00003 -0.00003 -1.00146 D14 -0.92570 0.00000 0.00000 -0.00004 -0.00004 -0.92573 D15 3.11069 0.00000 0.00000 -0.00005 -0.00005 3.11064 D16 1.11272 0.00000 0.00000 -0.00003 -0.00003 1.11269 D17 1.11977 0.00000 0.00000 -0.00003 -0.00003 1.11974 D18 -1.12703 0.00000 0.00000 -0.00004 -0.00004 -1.12707 D19 -3.12500 0.00000 0.00000 -0.00002 -0.00002 -3.12502 D20 -0.55039 0.00000 0.00000 -0.00014 -0.00014 -0.55052 D21 -2.72534 0.00000 0.00000 -0.00014 -0.00014 -2.72548 D22 1.55818 0.00000 0.00000 -0.00014 -0.00014 1.55804 D23 1.21348 0.00000 0.00000 -0.00010 -0.00010 1.21338 D24 -0.96146 0.00000 0.00000 -0.00011 -0.00011 -0.96157 D25 -2.96113 0.00000 0.00000 -0.00011 -0.00011 -2.96124 D26 3.00540 0.00000 0.00000 -0.00010 -0.00010 3.00530 D27 0.83045 0.00000 0.00000 -0.00010 -0.00010 0.83035 D28 -1.16922 0.00000 0.00000 -0.00010 -0.00010 -1.16932 D29 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D30 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D31 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 -0.58098 0.00000 0.00000 0.00003 0.00003 -0.58095 D34 2.81017 0.00000 0.00000 0.00003 0.00003 2.81019 D35 -0.99647 0.00000 0.00000 -0.00006 -0.00006 -0.99653 D36 3.03990 0.00000 0.00000 -0.00005 -0.00005 3.03985 D37 1.00149 0.00000 0.00000 -0.00006 -0.00006 1.00143 D38 -3.11062 0.00000 0.00000 -0.00005 -0.00005 -3.11067 D39 0.92575 0.00000 0.00000 -0.00004 -0.00004 0.92571 D40 -1.11266 0.00000 0.00000 -0.00005 -0.00005 -1.11271 D41 1.12709 0.00000 0.00000 -0.00005 -0.00005 1.12704 D42 -1.11973 0.00000 0.00000 -0.00003 -0.00003 -1.11976 D43 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12501 D44 2.72552 0.00000 0.00000 -0.00015 -0.00015 2.72537 D45 -1.55799 0.00000 0.00000 -0.00016 -0.00016 -1.55815 D46 0.55057 0.00000 0.00000 -0.00014 -0.00014 0.55042 D47 0.96159 0.00000 0.00000 -0.00011 -0.00011 0.96148 D48 2.96126 0.00000 0.00000 -0.00011 -0.00011 2.96115 D49 -1.21336 0.00000 0.00000 -0.00010 -0.00010 -1.21346 D50 -0.83032 0.00000 0.00000 -0.00012 -0.00012 -0.83043 D51 1.16936 0.00000 0.00000 -0.00012 -0.00012 1.16924 D52 -3.00527 0.00000 0.00000 -0.00011 -0.00011 -3.00538 D53 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D54 1.77282 0.00000 0.00000 0.00004 0.00004 1.77286 D55 -1.91799 0.00000 0.00000 0.00007 0.00007 -1.91792 D56 -1.77285 0.00000 0.00000 0.00001 0.00001 -1.77284 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.59239 0.00000 0.00000 0.00001 0.00001 2.59240 D59 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 D60 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D61 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D62 2.16063 0.00000 0.00000 0.00003 0.00003 2.16066 D63 -2.47177 0.00000 0.00000 0.00004 0.00004 -2.47173 D64 0.18715 0.00000 0.00000 0.00003 0.00003 0.18718 D65 -2.16062 0.00000 0.00000 -0.00006 -0.00006 -2.16068 D66 -0.18712 0.00000 0.00000 -0.00007 -0.00007 -0.18719 D67 2.47177 0.00000 0.00000 -0.00005 -0.00005 2.47172 D68 -0.00012 0.00000 0.00000 0.00018 0.00018 0.00007 D69 2.16720 0.00000 0.00000 0.00019 0.00019 2.16739 D70 -2.09744 0.00000 0.00000 0.00020 0.00020 -2.09725 D71 -2.16744 0.00000 0.00000 0.00020 0.00020 -2.16724 D72 -0.00013 0.00000 0.00000 0.00020 0.00020 0.00008 D73 2.01842 0.00000 0.00000 0.00021 0.00021 2.01863 D74 2.09719 0.00000 0.00000 0.00020 0.00020 2.09739 D75 -2.01868 0.00000 0.00000 0.00021 0.00021 -2.01847 D76 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00008 D77 -0.30139 0.00000 0.00000 -0.00008 -0.00008 -0.30147 D78 -2.37599 0.00000 0.00000 -0.00006 -0.00006 -2.37606 D79 1.78330 0.00000 0.00000 -0.00008 -0.00008 1.78322 D80 0.30138 0.00000 0.00000 0.00009 0.00009 0.30147 D81 2.37597 0.00000 0.00000 0.00010 0.00010 2.37607 D82 -1.78331 0.00000 0.00000 0.00010 0.00010 -1.78322 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-3.914846D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3158 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6696 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4811 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1889 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9485 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3175 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6681 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4792 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1918 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1312 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0495 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2648 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9516 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0512 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5824 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2634 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2476 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9509 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4613 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1651 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0576 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.324 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.184 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8253 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1646 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0586 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9629 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3236 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8383 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5605 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5617 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8904 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0233 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1556 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2857 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6782 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0128 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7547 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7564 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1701 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0977 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3776 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0385 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2294 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7541 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.158 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5741 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0494 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5349 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1503 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2771 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5275 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0879 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6605 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1967 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5814 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9913 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0254 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6762 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1565 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.455 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2877 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0107 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0936 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1733 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3809 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2255 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0414 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.751 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5775 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1555 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0521 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1609 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2662 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5452 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.095 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6679 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5207 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5736 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9993 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1893 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0025 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5753 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8928 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5769 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5328 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8888 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5333 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0014 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7952 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6221 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.723 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7942 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7209 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6222 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0066 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1713 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1853 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0074 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6468 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1602 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6619 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0077 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2684 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1344 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1755 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2676 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1329 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -102.1763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241963 -0.225417 0.076593 2 6 0 0.080676 -0.886196 -1.094446 3 6 0 0.080678 1.846590 -1.094680 4 6 0 -0.241973 1.186018 0.076473 5 1 0 -0.708762 -0.764974 0.896785 6 1 0 -0.708791 1.725709 0.896566 7 6 0 -1.743759 -0.211563 -2.323772 8 1 0 -1.415805 -0.866186 -3.119603 9 6 0 -1.743696 1.171836 -2.323908 10 1 0 -1.415695 1.826273 -3.119874 11 1 0 -0.056728 2.925530 -1.147304 12 1 0 -0.056734 -1.965145 -1.146874 13 6 0 1.088502 1.258942 -2.060634 14 1 0 0.917366 1.651843 -3.071896 15 1 0 2.085786 1.619956 -1.773777 16 6 0 1.088438 -0.298719 -2.060568 17 1 0 0.917140 -0.691695 -3.071774 18 1 0 2.085730 -0.659793 -1.773814 19 8 0 -2.807673 -0.663794 -1.546843 20 8 0 -2.807598 1.624303 -1.547087 21 6 0 -3.605870 0.480322 -1.278902 22 1 0 -3.904124 0.480434 -0.226790 23 1 0 -4.494777 0.480285 -1.934512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401914 2.732786 0.000000 4 C 1.411435 2.401921 1.382772 0.000000 5 H 1.087078 2.145439 3.377783 2.167296 0.000000 6 H 2.167298 3.377785 2.145445 1.087078 2.490683 7 C 2.831490 2.301073 3.012512 3.157494 3.427750 8 H 3.464702 2.518157 3.701206 3.975465 4.079402 9 C 3.157519 3.012542 2.301007 2.831467 3.898100 10 H 3.975485 3.701212 2.518125 3.464705 4.831963 11 H 3.385366 3.814568 1.088927 2.134912 4.268872 12 H 2.134908 1.088927 3.814568 3.385368 2.458066 13 C 2.922533 2.559462 1.514631 2.518474 4.009080 14 H 3.844623 3.324454 2.155772 3.387224 4.922979 15 H 3.499669 3.280663 2.129083 3.005027 4.541948 16 C 2.518491 1.514630 2.559467 2.922564 3.491884 17 H 3.387203 2.155766 3.324373 3.844581 4.289334 18 H 3.005136 2.129093 3.280764 3.499826 3.866827 19 O 3.067668 2.932011 3.853447 3.555246 3.222884 20 O 3.555318 3.853520 2.931931 3.067650 4.010769 21 C 3.694767 3.935990 3.935894 3.694705 3.831136 22 H 3.741884 4.301063 4.300961 3.741813 3.608850 23 H 4.756993 4.848479 4.848391 4.756938 4.888846 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831915 1.081403 0.000000 9 C 3.427719 1.383399 2.212279 0.000000 10 H 4.079413 2.212279 2.692459 1.081403 0.000000 11 H 2.458080 3.751200 4.484882 2.702906 2.635563 12 H 4.268867 2.702997 2.635611 3.751253 4.484903 13 C 3.491871 3.202081 3.450961 2.845741 2.777563 14 H 4.289351 3.333700 3.433137 2.805556 2.340065 15 H 3.866726 4.280464 4.500365 3.894661 3.756982 16 C 4.009112 2.845735 2.777553 3.202009 3.450855 17 H 4.922927 2.805426 2.339949 3.333481 3.432870 18 H 4.542125 3.894656 3.756926 4.280417 4.500264 19 O 4.010646 1.392855 2.109937 2.259517 3.257678 20 O 3.222842 2.259513 3.257673 1.392862 2.109939 21 C 3.831019 2.244530 3.161906 2.244532 3.161902 22 H 3.608710 3.089235 4.046417 3.089239 4.046418 23 H 4.888739 2.863263 3.563354 2.863271 3.563357 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541364 0.000000 14 H 2.505034 4.211553 1.098320 0.000000 15 H 2.585993 4.223310 1.098724 1.746807 0.000000 16 C 3.541361 2.218835 1.557661 2.203801 2.181346 17 H 4.211451 2.505064 2.203804 2.343538 2.897285 18 H 4.223409 2.585953 2.181347 2.897197 2.279749 19 O 4.539888 3.069390 4.375051 4.643692 5.404901 20 O 3.069251 4.539996 3.946747 4.025066 4.898634 21 C 4.311933 4.312088 4.822290 5.004693 5.825685 22 H 4.650623 4.650787 5.375442 5.719580 6.290525 23 H 5.127884 5.128033 5.638724 5.653095 6.680456 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946755 4.024975 4.898666 0.000000 20 O 4.375017 4.643510 5.404920 2.288097 0.000000 21 C 4.822284 5.004561 5.825728 1.420532 1.420512 22 H 5.375453 5.719476 6.290608 2.062524 2.062521 23 H 5.638707 5.652941 6.680469 2.074975 2.074957 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813668 -0.705753 1.466741 2 6 0 1.102888 -1.366398 0.286930 3 6 0 1.102790 1.366388 0.286981 4 6 0 0.813606 0.705682 1.466770 5 1 0 0.370406 -1.245412 2.299823 6 1 0 0.370286 1.245271 2.299865 7 6 0 -0.755800 -0.691705 -0.889932 8 1 0 -0.450594 -1.346234 -1.694838 9 6 0 -0.755788 0.691694 -0.889925 10 1 0 -0.450584 1.346226 -1.694830 11 1 0 0.963906 2.445328 0.238401 12 1 0 0.964078 -2.445347 0.238319 13 6 0 2.082749 0.778877 -0.707311 14 1 0 1.882904 1.171876 -1.713254 15 1 0 3.087777 1.139899 -0.448900 16 6 0 2.082740 -0.778784 -0.707406 17 1 0 1.882761 -1.171661 -1.713371 18 1 0 3.087798 -1.139850 -0.449174 19 8 0 -1.797169 -1.144056 -0.083102 20 8 0 -1.797178 1.144041 -0.083108 21 6 0 -2.587459 0.000003 0.207556 22 1 0 -2.855666 -0.000006 1.267726 23 1 0 -3.494656 0.000001 -0.422504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534190 0.9990649 0.9274405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863731 0.567566 -0.040453 0.513838 0.366954 -0.050070 2 C 0.567566 4.996737 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996753 0.567556 0.005863 -0.049076 4 C 0.513838 -0.040452 0.567556 4.863754 -0.050071 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612036 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612034 7 C -0.014275 0.108677 -0.005099 -0.027140 0.000047 0.000247 8 H -0.000242 -0.025384 0.001566 0.001155 -0.000105 0.000012 9 C -0.027137 -0.005098 0.108682 -0.014279 0.000247 0.000046 10 H 0.001155 0.001566 -0.025386 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030116 -0.035092 0.371236 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037707 0.003490 0.000016 -0.000185 15 H 0.001828 0.002205 -0.034290 -0.005807 -0.000002 -0.000064 16 C -0.024796 0.371242 -0.035090 -0.030118 0.005622 -0.000116 17 H 0.003489 -0.037710 0.001628 0.000899 -0.000185 0.000016 18 H -0.005805 -0.034289 0.002206 0.001827 -0.000064 -0.000002 19 O 0.001625 -0.020443 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020446 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014275 -0.000242 -0.027137 0.001155 0.007059 -0.038390 2 C 0.108677 -0.025384 -0.005098 0.001566 0.000197 0.361728 3 C -0.005099 0.001566 0.108682 -0.025386 0.361728 0.000197 4 C -0.027140 0.001155 -0.014279 -0.000241 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925814 0.363412 0.511386 -0.045550 0.000944 -0.008924 8 H 0.363412 0.566948 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511386 -0.045551 4.925825 0.363412 -0.008926 0.000944 10 H -0.045550 -0.000242 0.363412 0.566949 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008926 0.000007 0.610155 -0.000003 12 H -0.008924 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000177 -0.016333 -0.002065 -0.053191 0.005215 14 H 0.000464 -0.000510 -0.005287 0.007911 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016328 -0.002067 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005289 0.007913 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232653 -0.034866 -0.040897 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232652 -0.034866 0.000695 -0.000014 21 C -0.062513 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 23 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030116 0.000899 0.001828 -0.024796 0.003489 -0.005805 2 C -0.035092 0.001630 0.002205 0.371242 -0.037710 -0.034289 3 C 0.371236 -0.037707 -0.034290 -0.035090 0.001628 0.002206 4 C -0.024796 0.003490 -0.005807 -0.030118 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016328 -0.005289 0.002106 8 H 0.000177 -0.000510 0.000014 -0.002067 0.007913 -0.000275 9 C -0.016333 -0.005287 0.002106 -0.008676 0.000464 0.000388 10 H -0.002065 0.007911 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001211 -0.000543 13 C 5.075084 0.356912 0.368642 0.329148 -0.028744 -0.035154 14 H 0.356912 0.625243 -0.043449 -0.028745 -0.011487 0.004711 15 H 0.368642 -0.043449 0.601473 -0.035154 0.004712 -0.010679 16 C 0.329148 -0.028745 -0.035154 5.075082 0.356909 0.368641 17 H -0.028744 -0.011487 0.004712 0.356909 0.625251 -0.043451 18 H -0.035154 0.004711 -0.010679 0.368641 -0.043451 0.601475 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002494 0.002093 -0.000027 0.000173 2 C -0.020443 -0.000063 0.001062 0.000223 -0.000104 3 C -0.000063 -0.020446 0.001062 0.000223 -0.000104 4 C 0.002495 0.001624 0.002094 -0.000027 0.000173 5 H 0.000455 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000455 0.000109 0.000088 0.000002 7 C 0.232653 -0.040897 -0.062513 0.005086 0.005053 8 H -0.034866 0.002095 0.005511 -0.000316 0.000721 9 C -0.040897 0.232652 -0.062515 0.005086 0.005053 10 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 11 H -0.000014 0.000695 -0.000074 0.000003 0.000000 12 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000172 0.000367 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198867 -0.046015 0.265666 -0.034082 -0.050469 20 O -0.046015 8.198866 0.265674 -0.034083 -0.050472 21 C 0.265666 0.265674 4.653398 0.370048 0.344925 22 H -0.034082 -0.034083 0.370048 0.603080 -0.067648 23 H -0.050469 -0.050472 0.344925 -0.067648 0.685951 Mulliken charges: 1 1 C -0.101593 2 C -0.147906 3 C -0.147909 4 C -0.101597 5 H 0.123298 6 H 0.123298 7 C 0.078415 8 H 0.160070 9 C 0.078408 10 H 0.160070 11 H 0.124725 12 H 0.124723 13 C -0.278293 14 H 0.127346 15 H 0.149028 16 C -0.278295 17 H 0.127344 18 H 0.149026 19 O -0.478340 20 O -0.478337 21 C 0.207927 22 H 0.152578 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023183 3 C -0.023184 4 C 0.021701 7 C 0.238485 9 C 0.238478 13 C -0.001920 16 C -0.001925 19 O -0.478340 20 O -0.478337 21 C 0.486521 Electronic spatial extent (au): = 1485.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= -2.8244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= -0.0001 ZZZ= -0.9041 XYY= 4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= -11.0206 YZZ= -0.0002 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8854 YYYY= -453.5192 ZZZZ= -374.8215 XXXY= 0.0001 XXXZ= -18.8576 YYYX= -0.0010 YYYZ= -0.0004 ZZZX= -10.3958 ZZZY= -0.0010 XXYY= -281.2194 XXZZ= -255.2252 YYZZ= -134.5007 XXYZ= 0.0005 YYXZ= -1.1866 ZZXY= 0.0000 N-N= 6.491469273877D+02 E-N=-2.463401601089D+03 KE= 4.958692843528D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|FP1615|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.2419627493 ,-0.2254172947,0.0765929112|C,0.0806764316,-0.8861956359,-1.0944458315 |C,0.0806778982,1.8465899667,-1.0946803672|C,-0.2419732087,1.186017874 7,0.076473027|H,-0.7087622612,-0.7649740708,0.8967848748|H,-0.70879137 4,1.7257092404,0.8965655201|C,-1.7437587564,-0.2115630277,-2.323772272 7|H,-1.415804576,-0.8661864015,-3.1196028918|C,-1.7436958907,1.1718361 144,-2.3239084474|H,-1.4156950215,1.8262730688,-3.1198737656|H,-0.0567 282988,2.9255301446,-1.1473035335|H,-0.0567342473,-1.9651448531,-1.146 8735828|C,1.0885016779,1.2589418143,-2.0606344876|H,0.917366148,1.6518 425254,-3.0718956867|H,2.0857858168,1.6199563881,-1.7737768309|C,1.088 4375194,-0.2987192078,-2.0605679501|H,0.9171396272,-0.6916949672,-3.07 17736232|H,2.0857300121,-0.6597927755,-1.7738138662|O,-2.8076731733,-0 .6637941676,-1.5468432741|O,-2.8075982113,1.6243032759,-1.5470872687|C ,-3.6058696746,0.4803219995,-1.2789017614|H,-3.9041242633,0.4804338946 ,-0.2267897636|H,-4.4947768649,0.4802848043,-1.934512128||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.327e-009|RMSF=1.351e-006 |Dipole=0.0623542,-0.0000325,-0.424871|Quadrupole=0.4502589,-1.711157, 1.2608981,-0.000355,-2.1263409,0.0003483|PG=C01 [X(C9H12O2)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 33 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:51:09 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2419627493,-0.2254172947,0.0765929112 C,0,0.0806764316,-0.8861956359,-1.0944458315 C,0,0.0806778982,1.8465899667,-1.0946803672 C,0,-0.2419732087,1.1860178747,0.076473027 H,0,-0.7087622612,-0.7649740708,0.8967848748 H,0,-0.708791374,1.7257092404,0.8965655201 C,0,-1.7437587564,-0.2115630277,-2.3237722727 H,0,-1.415804576,-0.8661864015,-3.1196028918 C,0,-1.7436958907,1.1718361144,-2.3239084474 H,0,-1.4156950215,1.8262730688,-3.1198737656 H,0,-0.0567282988,2.9255301446,-1.1473035335 H,0,-0.0567342473,-1.9651448531,-1.1468735828 C,0,1.0885016779,1.2589418143,-2.0606344876 H,0,0.917366148,1.6518425254,-3.0718956867 H,0,2.0857858168,1.6199563881,-1.7737768309 C,0,1.0884375194,-0.2987192078,-2.0605679501 H,0,0.9171396272,-0.6916949672,-3.0717736232 H,0,2.0857300121,-0.6597927755,-1.7738138662 O,0,-2.8076731733,-0.6637941676,-1.5468432741 O,0,-2.8075982113,1.6243032759,-1.5470872687 C,0,-3.6058696746,0.4803219995,-1.2789017614 H,0,-3.9041242633,0.4804338946,-0.2267897636 H,0,-4.4947768649,0.4802848043,-1.934512128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3158 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0005 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6696 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4811 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1889 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9485 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3175 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6681 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4792 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1918 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9487 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5409 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1312 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5809 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0495 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2648 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2476 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9516 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0512 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5824 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2634 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2476 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9509 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4613 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1651 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0576 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8255 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.324 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9628 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.184 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8253 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1646 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0586 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9629 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3236 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8375 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8383 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5605 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5617 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0233 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1556 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2857 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6782 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4541 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0128 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7547 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7564 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1701 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0977 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3776 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0385 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2294 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7541 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.158 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5741 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0494 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5349 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1503 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2771 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5275 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0879 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6605 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1967 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5814 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9913 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0254 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6762 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1565 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.455 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2877 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0107 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0936 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1733 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3809 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2255 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0414 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.751 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5775 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1555 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0521 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1609 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2662 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5452 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.095 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6679 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5207 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5736 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9993 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1893 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0025 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5753 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8928 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5769 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5328 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8888 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5333 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0014 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7952 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6221 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.723 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7942 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7209 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6222 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0066 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1713 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1746 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1853 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0074 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6468 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1602 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6619 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0077 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2684 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -136.1344 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 102.1755 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2676 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 136.1329 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -102.1763 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 -0.241963 -0.225417 0.076593 2 6 0 0.080676 -0.886196 -1.094446 3 6 0 0.080678 1.846590 -1.094680 4 6 0 -0.241973 1.186018 0.076473 5 1 0 -0.708762 -0.764974 0.896785 6 1 0 -0.708791 1.725709 0.896566 7 6 0 -1.743759 -0.211563 -2.323772 8 1 0 -1.415805 -0.866186 -3.119603 9 6 0 -1.743696 1.171836 -2.323908 10 1 0 -1.415695 1.826273 -3.119874 11 1 0 -0.056728 2.925530 -1.147304 12 1 0 -0.056734 -1.965145 -1.146874 13 6 0 1.088502 1.258942 -2.060634 14 1 0 0.917366 1.651843 -3.071896 15 1 0 2.085786 1.619956 -1.773777 16 6 0 1.088438 -0.298719 -2.060568 17 1 0 0.917140 -0.691695 -3.071774 18 1 0 2.085730 -0.659793 -1.773814 19 8 0 -2.807673 -0.663794 -1.546843 20 8 0 -2.807598 1.624303 -1.547087 21 6 0 -3.605870 0.480322 -1.278902 22 1 0 -3.904124 0.480434 -0.226790 23 1 0 -4.494777 0.480285 -1.934512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401914 2.732786 0.000000 4 C 1.411435 2.401921 1.382772 0.000000 5 H 1.087078 2.145439 3.377783 2.167296 0.000000 6 H 2.167298 3.377785 2.145445 1.087078 2.490683 7 C 2.831490 2.301073 3.012512 3.157494 3.427750 8 H 3.464702 2.518157 3.701206 3.975465 4.079402 9 C 3.157519 3.012542 2.301007 2.831467 3.898100 10 H 3.975485 3.701212 2.518125 3.464705 4.831963 11 H 3.385366 3.814568 1.088927 2.134912 4.268872 12 H 2.134908 1.088927 3.814568 3.385368 2.458066 13 C 2.922533 2.559462 1.514631 2.518474 4.009080 14 H 3.844623 3.324454 2.155772 3.387224 4.922979 15 H 3.499669 3.280663 2.129083 3.005027 4.541948 16 C 2.518491 1.514630 2.559467 2.922564 3.491884 17 H 3.387203 2.155766 3.324373 3.844581 4.289334 18 H 3.005136 2.129093 3.280764 3.499826 3.866827 19 O 3.067668 2.932011 3.853447 3.555246 3.222884 20 O 3.555318 3.853520 2.931931 3.067650 4.010769 21 C 3.694767 3.935990 3.935894 3.694705 3.831136 22 H 3.741884 4.301063 4.300961 3.741813 3.608850 23 H 4.756993 4.848479 4.848391 4.756938 4.888846 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831915 1.081403 0.000000 9 C 3.427719 1.383399 2.212279 0.000000 10 H 4.079413 2.212279 2.692459 1.081403 0.000000 11 H 2.458080 3.751200 4.484882 2.702906 2.635563 12 H 4.268867 2.702997 2.635611 3.751253 4.484903 13 C 3.491871 3.202081 3.450961 2.845741 2.777563 14 H 4.289351 3.333700 3.433137 2.805556 2.340065 15 H 3.866726 4.280464 4.500365 3.894661 3.756982 16 C 4.009112 2.845735 2.777553 3.202009 3.450855 17 H 4.922927 2.805426 2.339949 3.333481 3.432870 18 H 4.542125 3.894656 3.756926 4.280417 4.500264 19 O 4.010646 1.392855 2.109937 2.259517 3.257678 20 O 3.222842 2.259513 3.257673 1.392862 2.109939 21 C 3.831019 2.244530 3.161906 2.244532 3.161902 22 H 3.608710 3.089235 4.046417 3.089239 4.046418 23 H 4.888739 2.863263 3.563354 2.863271 3.563357 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541364 0.000000 14 H 2.505034 4.211553 1.098320 0.000000 15 H 2.585993 4.223310 1.098724 1.746807 0.000000 16 C 3.541361 2.218835 1.557661 2.203801 2.181346 17 H 4.211451 2.505064 2.203804 2.343538 2.897285 18 H 4.223409 2.585953 2.181347 2.897197 2.279749 19 O 4.539888 3.069390 4.375051 4.643692 5.404901 20 O 3.069251 4.539996 3.946747 4.025066 4.898634 21 C 4.311933 4.312088 4.822290 5.004693 5.825685 22 H 4.650623 4.650787 5.375442 5.719580 6.290525 23 H 5.127884 5.128033 5.638724 5.653095 6.680456 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946755 4.024975 4.898666 0.000000 20 O 4.375017 4.643510 5.404920 2.288097 0.000000 21 C 4.822284 5.004561 5.825728 1.420532 1.420512 22 H 5.375453 5.719476 6.290608 2.062524 2.062521 23 H 5.638707 5.652941 6.680469 2.074975 2.074957 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813668 -0.705753 1.466741 2 6 0 1.102888 -1.366398 0.286930 3 6 0 1.102790 1.366388 0.286981 4 6 0 0.813606 0.705682 1.466770 5 1 0 0.370406 -1.245412 2.299823 6 1 0 0.370286 1.245271 2.299865 7 6 0 -0.755800 -0.691705 -0.889932 8 1 0 -0.450594 -1.346234 -1.694838 9 6 0 -0.755788 0.691694 -0.889925 10 1 0 -0.450584 1.346226 -1.694830 11 1 0 0.963906 2.445328 0.238401 12 1 0 0.964078 -2.445347 0.238319 13 6 0 2.082749 0.778877 -0.707311 14 1 0 1.882904 1.171876 -1.713254 15 1 0 3.087777 1.139899 -0.448900 16 6 0 2.082740 -0.778784 -0.707406 17 1 0 1.882761 -1.171661 -1.713371 18 1 0 3.087798 -1.139850 -0.449174 19 8 0 -1.797169 -1.144056 -0.083102 20 8 0 -1.797178 1.144041 -0.083108 21 6 0 -2.587459 0.000003 0.207556 22 1 0 -2.855666 -0.000006 1.267726 23 1 0 -3.494656 0.000001 -0.422504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534190 0.9990649 0.9274405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1469273877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863731 0.567566 -0.040453 0.513838 0.366954 -0.050070 2 C 0.567566 4.996737 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996754 0.567556 0.005863 -0.049076 4 C 0.513838 -0.040452 0.567556 4.863753 -0.050071 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612036 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612034 7 C -0.014275 0.108677 -0.005099 -0.027140 0.000047 0.000247 8 H -0.000242 -0.025384 0.001566 0.001155 -0.000105 0.000012 9 C -0.027137 -0.005098 0.108682 -0.014279 0.000247 0.000046 10 H 0.001155 0.001566 -0.025386 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030116 -0.035092 0.371236 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037707 0.003490 0.000016 -0.000185 15 H 0.001828 0.002205 -0.034290 -0.005807 -0.000002 -0.000064 16 C -0.024796 0.371242 -0.035090 -0.030118 0.005622 -0.000116 17 H 0.003489 -0.037710 0.001628 0.000899 -0.000185 0.000016 18 H -0.005805 -0.034289 0.002206 0.001827 -0.000064 -0.000002 19 O 0.001625 -0.020443 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020446 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014275 -0.000242 -0.027137 0.001155 0.007059 -0.038390 2 C 0.108677 -0.025384 -0.005098 0.001566 0.000197 0.361728 3 C -0.005099 0.001566 0.108682 -0.025386 0.361728 0.000197 4 C -0.027140 0.001155 -0.014279 -0.000241 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925816 0.363412 0.511386 -0.045550 0.000944 -0.008924 8 H 0.363412 0.566948 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511386 -0.045551 4.925824 0.363412 -0.008926 0.000944 10 H -0.045550 -0.000242 0.363412 0.566949 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008926 0.000007 0.610155 -0.000003 12 H -0.008924 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000177 -0.016333 -0.002065 -0.053191 0.005215 14 H 0.000464 -0.000510 -0.005287 0.007911 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016328 -0.002067 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005289 0.007913 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232653 -0.034866 -0.040897 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232652 -0.034866 0.000695 -0.000014 21 C -0.062513 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 23 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030116 0.000899 0.001828 -0.024796 0.003489 -0.005805 2 C -0.035092 0.001630 0.002205 0.371242 -0.037710 -0.034289 3 C 0.371236 -0.037707 -0.034290 -0.035090 0.001628 0.002206 4 C -0.024796 0.003490 -0.005807 -0.030118 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016328 -0.005289 0.002106 8 H 0.000177 -0.000510 0.000014 -0.002067 0.007913 -0.000275 9 C -0.016333 -0.005287 0.002106 -0.008676 0.000464 0.000388 10 H -0.002065 0.007911 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001211 -0.000543 13 C 5.075084 0.356912 0.368642 0.329148 -0.028744 -0.035154 14 H 0.356912 0.625243 -0.043449 -0.028745 -0.011487 0.004711 15 H 0.368642 -0.043449 0.601473 -0.035154 0.004712 -0.010679 16 C 0.329148 -0.028745 -0.035154 5.075082 0.356909 0.368641 17 H -0.028744 -0.011487 0.004712 0.356909 0.625251 -0.043451 18 H -0.035154 0.004711 -0.010679 0.368641 -0.043451 0.601475 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002494 0.002093 -0.000027 0.000173 2 C -0.020443 -0.000063 0.001062 0.000223 -0.000104 3 C -0.000063 -0.020446 0.001062 0.000223 -0.000104 4 C 0.002495 0.001624 0.002094 -0.000027 0.000173 5 H 0.000455 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000455 0.000109 0.000088 0.000002 7 C 0.232653 -0.040897 -0.062513 0.005086 0.005053 8 H -0.034866 0.002095 0.005511 -0.000316 0.000721 9 C -0.040897 0.232652 -0.062515 0.005086 0.005053 10 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 11 H -0.000014 0.000695 -0.000074 0.000003 0.000000 12 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000172 0.000367 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198867 -0.046015 0.265666 -0.034082 -0.050469 20 O -0.046015 8.198866 0.265674 -0.034083 -0.050472 21 C 0.265666 0.265674 4.653398 0.370048 0.344925 22 H -0.034082 -0.034083 0.370048 0.603080 -0.067648 23 H -0.050469 -0.050472 0.344925 -0.067648 0.685951 Mulliken charges: 1 1 C -0.101593 2 C -0.147906 3 C -0.147910 4 C -0.101596 5 H 0.123298 6 H 0.123298 7 C 0.078414 8 H 0.160070 9 C 0.078409 10 H 0.160070 11 H 0.124725 12 H 0.124723 13 C -0.278294 14 H 0.127346 15 H 0.149028 16 C -0.278295 17 H 0.127344 18 H 0.149026 19 O -0.478340 20 O -0.478337 21 C 0.207928 22 H 0.152578 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023183 3 C -0.023184 4 C 0.021702 7 C 0.238484 9 C 0.238479 13 C -0.001920 16 C -0.001925 19 O -0.478340 20 O -0.478337 21 C 0.486521 APT charges: 1 1 C -0.068036 2 C 0.096355 3 C 0.096375 4 C -0.068071 5 H 0.007985 6 H 0.007986 7 C 0.311554 8 H 0.010278 9 C 0.311543 10 H 0.010284 11 H -0.023345 12 H -0.023349 13 C 0.094285 14 H -0.045912 15 H -0.051917 16 C 0.094288 17 H -0.045914 18 H -0.051916 19 O -0.647134 20 O -0.647137 21 C 0.812941 22 H -0.052747 23 H -0.128395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060050 2 C 0.073006 3 C 0.073030 4 C -0.060085 7 C 0.321832 9 C 0.321827 13 C -0.003544 16 C -0.003542 19 O -0.647134 20 O -0.647137 21 C 0.631799 Electronic spatial extent (au): = 1485.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= -2.8244 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8244 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= -0.0001 ZZZ= -0.9041 XYY= 4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= -11.0206 YZZ= -0.0002 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8854 YYYY= -453.5192 ZZZZ= -374.8215 XXXY= 0.0001 XXXZ= -18.8576 YYYX= -0.0011 YYYZ= -0.0004 ZZZX= -10.3958 ZZZY= -0.0010 XXYY= -281.2194 XXZZ= -255.2252 YYZZ= -134.5007 XXYZ= 0.0005 YYXZ= -1.1866 ZZXY= 0.0000 N-N= 6.491469273877D+02 E-N=-2.463401602579D+03 KE= 4.958692847511D+02 Exact polarizability: 113.355 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.474 -0.001 176.000 16.890 0.001 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9259 -6.3967 -4.6795 -4.5981 -0.0010 -0.0009 Low frequencies --- -0.0006 65.8817 111.1015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844130 6.7624836 5.4557431 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9259 65.8712 111.1008 Red. masses -- 7.0575 3.4204 2.2871 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8477 162.6223 167.6241 Red. masses -- 4.4020 2.6032 4.6587 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5601 264.5668 391.1443 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5265 549.2870 582.5747 Red. masses -- 3.2828 5.4810 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3788 700.9932 744.6230 Red. masses -- 5.4916 1.1696 6.5798 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4054 19.8457 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.1980 817.5850 818.3760 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4369 0.9553 26.6120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5988 849.3891 866.8344 Red. masses -- 1.9909 1.6201 3.8477 Frc consts -- 0.8229 0.6886 1.7034 IR Inten -- 0.6363 1.7942 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8623 961.4571 961.7345 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1786 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1218 1008.1351 1016.8893 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0238 6.3568 2.3036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9481 1051.8553 1072.3434 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3945 82.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2147 1111.3745 1163.9644 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4121 4.7888 9.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6600 1191.3269 1198.8580 Red. masses -- 1.1789 1.1627 1.9783 Frc consts -- 0.9797 0.9723 1.6753 IR Inten -- 65.2306 0.0072 235.7408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5701 1233.9269 1290.5955 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3206 4.8117 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0117 1324.0187 1370.2918 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8586 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1411 1459.6428 1461.2567 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4396 58.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5656 1518.1598 1539.0058 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7024 0.8049 9.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9751 1573.4711 1613.1453 Red. masses -- 2.6961 1.2341 3.8025 Frc consts -- 3.9103 1.8003 5.8299 IR Inten -- 18.6349 1.2041 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7202 3016.5006 3032.3284 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6996 36.2149 76.5031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.42 15 1 -0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 0.01 0.09 0.13 0.36 -0.10 -0.16 -0.42 18 1 -0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4183 3058.2843 3111.4686 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7223 54.7741 40.9708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.20 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3536 3163.3314 3182.8041 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0034 2.4066 29.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6362 3240.2337 3259.6159 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2846 0.3586 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 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 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.888441806.430411945.93750 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.85 189.70 233.98 241.17 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133105D-72 -72.875805 -167.802742 Total V=0 0.126438D+17 16.101879 37.075947 Vib (Bot) 0.279888D-86 -86.553015 -199.295683 Vib (Bot) 1 0.313270D+01 0.495919 1.141896 Vib (Bot) 2 0.184304D+01 0.265536 0.611418 Vib (Bot) 3 0.154550D+01 0.189069 0.435346 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120318D+01 0.080329 0.184965 Vib (Bot) 6 0.845961D+00 -0.072650 -0.167282 Vib (Bot) 7 0.732489D+00 -0.135199 -0.311306 Vib (Bot) 8 0.458613D+00 -0.338553 -0.779548 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191170 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343649 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265870D+03 2.424669 5.583006 Vib (V=0) 1 0.367235D+01 0.564944 1.300833 Vib (V=0) 2 0.240966D+01 0.381956 0.879486 Vib (V=0) 3 0.212437D+01 0.327229 0.753473 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180293D+01 0.255979 0.589414 Vib (V=0) 6 0.148267D+01 0.171046 0.393848 Vib (V=0) 7 0.138687D+01 0.142036 0.327050 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000226 -0.000000116 -0.000000692 2 6 0.000000514 0.000000104 0.000000001 3 6 0.000000413 0.000000016 -0.000000108 4 6 0.000000653 0.000000073 -0.000000609 5 1 0.000001413 -0.000000026 -0.000000004 6 1 0.000001429 -0.000000036 -0.000000043 7 6 -0.000000365 -0.000000253 -0.000000920 8 1 -0.000000579 -0.000000277 0.000000543 9 6 -0.000002085 -0.000000741 0.000001044 10 1 -0.000001190 -0.000000414 0.000000017 11 1 0.000000467 0.000000024 0.000000035 12 1 0.000000063 -0.000000031 -0.000000507 13 6 -0.000000193 0.000000196 -0.000000971 14 1 -0.000001160 -0.000000087 -0.000000981 15 1 -0.000000192 0.000000178 -0.000001877 16 6 -0.000000505 0.000000011 -0.000001015 17 1 -0.000000787 -0.000000040 -0.000000965 18 1 -0.000000237 -0.000000058 -0.000001467 19 8 -0.000001996 0.000003625 0.000001682 20 8 0.000003062 0.000004292 0.000001517 21 6 0.000000675 -0.000006009 0.000001315 22 1 0.000000432 0.000000531 0.000001878 23 1 -0.000000058 -0.000000964 0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006009 RMS 0.000001348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003759 RMS 0.000000499 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56945 0.56943 0.17307 -0.17307 0.15254 D63 D33 D3 D46 D20 1 -0.15253 0.12040 -0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 81.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34840 0.00000 0.00000 -0.00007 -0.00007 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R23 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A14 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A20 1.86837 0.00000 0.00000 0.00002 0.00002 1.86838 A21 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A25 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A26 1.54606 0.00000 0.00000 0.00000 0.00000 1.54605 A27 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A28 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A31 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A49 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D3 0.58095 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73970 D5 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D6 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D9 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D12 0.99654 0.00000 0.00000 -0.00003 -0.00003 0.99651 D13 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D14 -0.92570 0.00000 0.00000 -0.00002 -0.00002 -0.92572 D15 3.11069 0.00000 0.00000 -0.00003 -0.00003 3.11066 D16 1.11272 0.00000 0.00000 -0.00002 -0.00002 1.11270 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -1.12703 0.00000 0.00000 -0.00003 -0.00003 -1.12706 D19 -3.12500 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D20 -0.55039 0.00000 0.00000 -0.00009 -0.00009 -0.55048 D21 -2.72534 0.00000 0.00000 -0.00009 -0.00009 -2.72542 D22 1.55818 0.00000 0.00000 -0.00009 -0.00009 1.55809 D23 1.21348 0.00000 0.00000 -0.00006 -0.00006 1.21342 D24 -0.96146 0.00000 0.00000 -0.00006 -0.00006 -0.96153 D25 -2.96113 0.00000 0.00000 -0.00006 -0.00006 -2.96120 D26 3.00540 0.00000 0.00000 -0.00006 -0.00006 3.00534 D27 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D28 -1.16922 0.00000 0.00000 -0.00006 -0.00006 -1.16928 D29 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D30 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D31 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81017 0.00000 0.00000 0.00002 0.00002 2.81018 D35 -0.99647 0.00000 0.00000 -0.00004 -0.00004 -0.99651 D36 3.03990 0.00000 0.00000 -0.00003 -0.00003 3.03987 D37 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D38 -3.11062 0.00000 0.00000 -0.00003 -0.00003 -3.11066 D39 0.92575 0.00000 0.00000 -0.00003 -0.00003 0.92572 D40 -1.11266 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D41 1.12709 0.00000 0.00000 -0.00003 -0.00003 1.12706 D42 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D43 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D44 2.72552 0.00000 0.00000 -0.00010 -0.00010 2.72543 D45 -1.55799 0.00000 0.00000 -0.00010 -0.00010 -1.55809 D46 0.55057 0.00000 0.00000 -0.00009 -0.00009 0.55048 D47 0.96159 0.00000 0.00000 -0.00006 -0.00006 0.96153 D48 2.96126 0.00000 0.00000 -0.00006 -0.00006 2.96120 D49 -1.21336 0.00000 0.00000 -0.00006 -0.00006 -1.21342 D50 -0.83032 0.00000 0.00000 -0.00007 -0.00007 -0.83039 D51 1.16936 0.00000 0.00000 -0.00008 -0.00008 1.16928 D52 -3.00527 0.00000 0.00000 -0.00007 -0.00007 -3.00534 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D55 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D56 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D59 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 D60 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D63 -2.47177 0.00000 0.00000 0.00003 0.00003 -2.47174 D64 0.18715 0.00000 0.00000 0.00002 0.00002 0.18717 D65 -2.16062 0.00000 0.00000 -0.00004 -0.00004 -2.16065 D66 -0.18712 0.00000 0.00000 -0.00005 -0.00005 -0.18717 D67 2.47177 0.00000 0.00000 -0.00003 -0.00003 2.47174 D68 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D69 2.16720 0.00000 0.00000 0.00012 0.00012 2.16732 D70 -2.09744 0.00000 0.00000 0.00012 0.00012 -2.09732 D71 -2.16744 0.00000 0.00000 0.00012 0.00012 -2.16732 D72 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D73 2.01842 0.00000 0.00000 0.00013 0.00013 2.01855 D74 2.09719 0.00000 0.00000 0.00013 0.00013 2.09732 D75 -2.01868 0.00000 0.00000 0.00013 0.00013 -2.01855 D76 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D77 -0.30139 0.00000 0.00000 -0.00005 -0.00005 -0.30144 D78 -2.37599 0.00000 0.00000 -0.00004 -0.00004 -2.37604 D79 1.78330 0.00000 0.00000 -0.00005 -0.00005 1.78325 D80 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D81 2.37597 0.00000 0.00000 0.00007 0.00007 2.37604 D82 -1.78331 0.00000 0.00000 0.00007 0.00007 -1.78325 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.431059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3158 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6696 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4811 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1889 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9485 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3175 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6681 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4792 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1918 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1312 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0495 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2648 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9516 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0512 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5824 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2634 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2476 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9509 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4613 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1651 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0576 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.324 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.184 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8253 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1646 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0586 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9629 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3236 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8383 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5605 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5617 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8904 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0233 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1556 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2857 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6782 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0128 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7547 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7564 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1701 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0977 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3776 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0385 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2294 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7541 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.158 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5741 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0494 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5349 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1503 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2771 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5275 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0879 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6605 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1967 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5814 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9913 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0254 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6762 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1565 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.455 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2877 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0107 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0936 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1733 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3809 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2255 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0414 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.751 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5775 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1555 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0521 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1609 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2662 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5452 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.095 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6679 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5207 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5736 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9993 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1893 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0025 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5753 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8928 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5769 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5328 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8888 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5333 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0014 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7952 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6221 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.723 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7942 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7209 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6222 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0066 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1713 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1853 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0074 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6468 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1602 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6619 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0077 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2684 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1344 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1755 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2676 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1329 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -102.1763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|FP1615|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.2419627493,-0.2254172947,0.0 765929112|C,0.0806764316,-0.8861956359,-1.0944458315|C,0.0806778982,1. 8465899667,-1.0946803672|C,-0.2419732087,1.1860178747,0.076473027|H,-0 .7087622612,-0.7649740708,0.8967848748|H,-0.708791374,1.7257092404,0.8 965655201|C,-1.7437587564,-0.2115630277,-2.3237722727|H,-1.415804576,- 0.8661864015,-3.1196028918|C,-1.7436958907,1.1718361144,-2.3239084474| H,-1.4156950215,1.8262730688,-3.1198737656|H,-0.0567282988,2.925530144 6,-1.1473035335|H,-0.0567342473,-1.9651448531,-1.1468735828|C,1.088501 6779,1.2589418143,-2.0606344876|H,0.917366148,1.6518425254,-3.07189568 67|H,2.0857858168,1.6199563881,-1.7737768309|C,1.0884375194,-0.2987192 078,-2.0605679501|H,0.9171396272,-0.6916949672,-3.0717736232|H,2.08573 00121,-0.6597927755,-1.7738138662|O,-2.8076731733,-0.6637941676,-1.546 8432741|O,-2.8075982113,1.6243032759,-1.5470872687|C,-3.6058696746,0.4 803219995,-1.2789017614|H,-3.9041242633,0.4804338946,-0.2267897636|H,- 4.4947768649,0.4802848043,-1.934512128||Version=EM64W-G09RevD.01|State =1-A|HF=-500.4905865|RMSD=4.241e-009|RMSF=1.348e-006|ZeroPoint=0.19344 36|Thermal=0.2029314|Dipole=0.0623546,-0.0000293,-0.4248682|DipoleDeri v=-0.1497933,0.2064861,-0.1192757,-0.0338907,-0.0098701,-0.0164858,-0. 1842681,-0.0268509,-0.0444435,0.1646431,-0.1541116,-0.042905,-0.007894 2,0.1160733,0.0164688,0.0363719,-0.0082488,0.0083479,0.1646893,0.15410 96,-0.042918,0.0079278,0.1160716,-0.0164708,0.0364074,0.0082311,0.0083 632,-0.1498141,-0.2065194,-0.1192473,0.0338403,-0.009906,0.0164712,-0. 1843192,0.0268512,-0.0444924,0.0593187,-0.0515747,0.1214552,-0.0195431 ,0.0108389,0.0631368,0.0560066,0.0593949,-0.0462019,0.0593138,0.051600 6,0.1214482,0.0195546,0.0108203,-0.0631421,0.0560071,-0.0593989,-0.046 1761,0.7231657,0.2550009,-0.0150665,0.5373825,0.1342424,0.0452779,-0.4 149627,-0.098405,0.0772545,0.003603,-0.0387731,0.0188944,0.0000362,0.0 616959,-0.0384889,0.0292794,-0.0956734,-0.0344656,0.7230761,-0.255048, -0.0150335,-0.5375292,0.1342898,-0.0453025,-0.4148079,0.0984197,0.0772 641,0.0036192,0.0387871,0.0188919,-0.0000151,0.0617171,0.0384735,0.029 3017,0.095653,-0.0344847,0.0276199,-0.0108788,0.0273091,0.0154858,-0.1 377511,-0.0016985,0.0340476,-0.016769,0.0400957,0.0276181,0.0108839,0. 0273027,-0.0154792,-0.1377517,0.001732,0.0340485,0.0168008,0.040088,0. 099397,0.0057039,0.0604435,0.0074169,-0.0026702,-0.0128485,-0.0213594, -0.1018909,0.1861281,0.0311653,0.0380478,-0.0637735,0.0060664,-0.01961 26,0.0601511,0.0401458,0.1070369,-0.1492885,-0.2008031,-0.114723,-0.00 52274,-0.0145937,0.0250448,-0.0148713,-0.0048834,0.0055857,0.0200064,0 .0994131,-0.0056951,0.0604626,-0.0074162,-0.002654,0.0128692,-0.021346 9,0.1019142,0.1861035,0.0311604,-0.038074,-0.0638047,-0.0060835,-0.019 6297,-0.0601552,0.040124,-0.1070533,-0.1492716,-0.2008048,0.1147378,-0 .0052223,0.0146189,0.0250361,0.0148615,-0.0048495,-0.0055989,0.0200195 ,-1.2396803,-0.0273211,0.056993,-0.0318976,-0.510131,-0.0646574,0.5847 789,0.1052699,-0.1915921,-1.2396641,0.0273776,0.0570064,0.0320509,-0.5 101444,0.0647292,0.5847138,-0.105236,-0.191603,1.3271146,-0.0000222,-0 .0029218,-0.0000512,0.6170289,-0.0000277,-0.2261173,-0.000008,0.494678 6,-0.0552817,0.0000037,0.0045639,0.0000133,0.0305928,-0.0000147,0.1141 195,-0.000019,-0.1335517,-0.3090761,0.0000021,-0.0793751,-0.0000001,0. 0166687,-0.0000079,-0.198438,-0.0000053,-0.0927784|Polar=113.2396542,- 0.0008965,96.1870847,2.2823981,0.0000308,95.336399|PG=C01 [X(C9H12O2)] |NImag=1||0.23432041,0.04378457,0.65086077,-0.21284097,-0.00520973,0.6 4380924,-0.08474481,0.04138420,0.10292966,0.25086558,0.02681129,-0.173 11234,-0.13324054,0.05475486,0.66702516,0.08219626,-0.07635489,-0.2863 1967,-0.21525885,0.13434575,0.48521987,0.00223733,0.01192953,0.0032389 7,-0.00926223,0.00183313,-0.01443620,0.25088045,-0.00796094,-0.0351935 5,0.02561327,-0.00183515,-0.00522269,0.00705484,-0.05479257,0.66697978 ,-0.01274024,0.06919414,0.02378005,-0.01443644,-0.00706137,-0.04412171 ,-0.21525398,-0.13438044,0.48524323,-0.07121023,0.02162363,0.03179808, 0.00223773,0.00795851,-0.01274089,-0.08474740,-0.02679801,0.08220075,0 .23432798,-0.02161337,-0.30418021,0.02861761,-0.01192919,-0.03520982,- 0.06918207,-0.04136808,-0.17307442,0.07633137,-0.04382792,0.65085809,0 .03180201,-0.02858262,-0.10799259,0.00324120,-0.02560292,0.02379472,0. 10293961,0.13321893,-0.28634973,-0.21283861,0.00520700,0.64380210,-0.0 8907282,-0.06772502,0.10065100,0.00067335,-0.00392570,0.00769944,0.005 64590,-0.00051096,0.00261832,0.00136762,0.00455291,0.00000738,0.085234 21,-0.06309809,-0.12675688,0.10225948,0.00941016,0.01075555,-0.0127852 0,0.00065222,-0.00562893,-0.00225805,-0.01419410,-0.01137743,0.0262628 8,0.06683871,0.13226991,0.09724091,0.10051147,-0.21304544,0.01498163,0 .01494927,-0.01427223,0.00293455,-0.00074869,0.00306007,-0.00105774,-0 .00021717,0.00356559,-0.11000470,-0.11098492,0.22283640,0.00136743,-0. 00455319,0.00000830,0.00564596,0.00051162,0.00261807,0.00067364,0.0039 2703,0.00769929,-0.08907609,0.06774511,0.10064289,-0.00222766,0.000352 47,-0.00180123,0.08523849,0.01419437,-0.01138196,-0.02626008,-0.000651 47,-0.00562819,0.00225967,-0.00940774,0.01075525,0.01278055,0.06311719 ,-0.12678984,-0.10227216,-0.00035284,0.00126504,0.00028677,-0.06686014 ,0.13230603,-0.00106025,0.00021954,0.00356998,0.00293477,0.00075030,0. 00305950,0.01498377,-0.01495348,-0.01427082,0.09723369,-0.10052409,-0. 21300825,-0.00180119,-0.00028707,-0.00017372,-0.10999698,0.11099841,0. 22279525,0.00076823,-0.03104110,-0.03095925,0.02872515,-0.00620462,0.0 4697940,0.00869540,-0.00450192,0.02202406,0.00403424,0.02851326,-0.009 49132,-0.00167038,-0.00054908,0.00013718,-0.00090169,0.00059294,-0.000 50947,0.30002314,-0.00515010,0.04104023,0.03302330,-0.03747671,-0.0098 5039,-0.05548814,-0.03081986,-0.00439998,-0.05297215,-0.00902970,-0.04 484842,0.02471547,0.00262440,0.00023147,0.00163033,0.00236290,-0.00014 564,0.00174625,-0.00127690,0.69128072,-0.00292150,-0.02918999,-0.02883 714,0.02556182,-0.00465602,0.02422115,0.00944875,-0.00087834,0.0155801 6,-0.00182809,0.01823787,-0.01696810,-0.00165553,0.00031452,-0.0014038 0,-0.00088258,0.00033062,-0.00052118,-0.24432836,0.18434773,0.40854581 ,-0.00091156,0.00408041,0.00389175,-0.00649018,-0.00159392,-0.01183977 ,-0.00257364,0.00031821,-0.00626719,-0.00185609,-0.00581652,0.00133790 ,0.00021110,0.00017310,0.00005650,0.00026027,-0.00001124,0.00021142,-0 .05168283,0.03700505,0.07338596,0.07277681,0.00060988,-0.00153764,-0.0 0144306,0.00310828,0.00173091,0.00423029,0.00107073,-0.00055287,0.0016 4781,0.00033220,0.00168204,0.00003232,-0.00006185,-0.00001377,0.000019 12,-0.00011030,-0.00001000,-0.00007687,0.04909204,-0.17057458,-0.14426 087,-0.05511210,0.17011552,-0.00084926,0.00458269,0.00416193,-0.006975 70,-0.00118537,-0.01237920,-0.00180101,0.00038316,-0.00517996,-0.00158 871,-0.00507844,0.00128288,0.00034420,0.00006685,0.00014233,0.00020018 ,0.00002462,0.00018732,0.08985825,-0.15386545,-0.19540057,-0.08490474, 0.14755555,0.20646576,0.00403570,-0.02851913,-0.00948929,0.00869888,0. 00450468,0.02202772,0.02872982,0.00621153,0.04698861,0.00076904,0.0310 3998,-0.03096884,-0.00090174,-0.00059305,-0.00050943,-0.00167093,0.000 54904,0.00013687,-0.05809840,0.05257788,-0.00308706,0.00321407,0.01000 180,-0.00292950,0.30001576,0.00902909,-0.04485432,-0.02470920,0.030818 80,-0.00439038,0.05296950,0.03748210,-0.00984185,0.05549819,0.00514979 ,0.04103852,-0.03303599,-0.00236262,-0.00014599,-0.00174608,-0.0026251 2,0.00023106,-0.00163092,-0.05260035,-0.34537610,-0.02213524,0.0088003 1,-0.00642615,0.01001600,0.00125896,0.69120188,-0.00182827,-0.01823389 ,-0.01695953,0.00944356,0.00088134,0.01557042,0.02555890,0.00466201,0. 02421294,-0.00292318,0.02917793,-0.02883912,-0.00088185,-0.00033081,-0 .00052064,-0.00165533,-0.00031475,-0.00140364,-0.00307517,0.02219061,- 0.07976724,0.00118074,-0.02099756,0.00787689,-0.24433916,-0.18439057,0 .40861046,-0.00185610,0.00581691,0.00133699,-0.00257338,-0.00031936,-0 .00626690,-0.00648999,0.00159221,-0.01184198,-0.00091185,-0.00408011,0 .00389261,0.00026028,0.00001128,0.00021143,0.00021120,-0.00017307,0.00 005657,0.00321170,-0.00880155,0.00118376,-0.00130239,0.00027955,-0.000 98807,-0.05168900,-0.03699718,0.07340362,0.07278480,-0.00033237,0.0016 8259,-0.00003241,-0.00107088,-0.00055317,-0.00164811,-0.00310914,0.001 73034,-0.00423273,-0.00061009,-0.00153797,0.00144388,0.00011032,-0.000 01000,0.00007690,0.00006190,-0.00001377,-0.00001908,-0.01000310,-0.006 42256,0.02100073,-0.00027964,-0.00014695,-0.00082573,-0.04908203,-0.17 050637,0.14424998,0.05510137,0.17004631,-0.00158864,0.00507812,0.00128 203,-0.00180082,-0.00038393,-0.00517907,-0.00697521,0.00118340,-0.0123 7990,-0.00084931,-0.00458172,0.00416245,0.00020013,-0.00002458,0.00018 730,0.00034423,-0.00006680,0.00014237,-0.00292893,-0.01001348,0.007874 71,-0.00098794,0.00082566,-0.00074157,0.08987913,0.15385356,-0.1954618 1,-0.08492531,-0.14754114,0.20652719,0.00664673,-0.00190991,0.00172828 ,-0.00002135,-0.00192212,0.00101913,-0.04267898,0.03657063,0.00848603, 0.00291176,-0.00559743,0.00021127,0.00032341,-0.00002894,0.00014807,-0 .00358784,-0.00073535,-0.00191654,-0.00122019,0.00211702,-0.00119789,0 .00017757,-0.00026612,0.00006533,-0.00129867,-0.00803926,-0.00181322,0 .00040386,0.00027671,0.00029552,0.04104059,0.00063239,0.00061427,0.003 25529,0.00021458,0.00045426,-0.00011656,0.04053542,-0.32768755,0.01782 021,0.00222166,-0.01153083,-0.00225715,0.00014488,-0.00064494,-0.00010 424,-0.00113602,0.00085878,-0.00014083,0.00036802,0.00017836,-0.000254 16,0.00003715,-0.00005877,0.00001533,0.00065113,-0.00175558,-0.0001681 8,-0.00028942,0.00008515,-0.00059472,-0.04309644,0.34643124,0.00470999 ,0.00073605,-0.00440880,0.00069203,-0.00072081,-0.00074378,0.00862143, 0.01102183,-0.05134104,-0.00289107,0.03096662,0.00325425,0.00012007,0. 00175423,0.00017623,-0.00245374,-0.00072215,0.00013699,-0.00064047,0.0 0074732,-0.00040161,0.00022345,-0.00015370,0.00011609,-0.00071485,-0.0 0440074,-0.00057204,0.00014022,-0.00004670,0.00001374,-0.01061975,-0.0 1803730,0.05145302,0.00291178,0.00559759,0.00021105,-0.04267828,-0.036 56992,0.00849111,-0.00002126,0.00192238,0.00101835,0.00664692,0.001909 82,0.00172793,-0.00358799,0.00073503,-0.00191664,0.00032342,0.00002887 ,0.00014809,-0.00129712,0.00803753,-0.00181375,0.00040375,-0.00027671, 0.00029540,-0.00122014,-0.00211679,-0.00119736,0.00017753,0.00026611,0 .00006524,-0.00030412,-0.00020462,-0.00031939,0.04103931,-0.00222221,- 0.01153637,0.00225950,-0.04053493,-0.32769221,-0.01776943,-0.00021450, 0.00045440,0.00011644,-0.00063152,0.00061377,-0.00325611,0.00113558,0. 00085898,0.00014067,-0.00014484,-0.00064522,0.00010437,-0.00065163,-0. 00175408,0.00016812,0.00028950,0.00008516,0.00059477,-0.00036815,0.000 17820,0.00025395,-0.00003711,-0.00005875,-0.00001530,0.00020455,0.0000 0572,0.00012447,0.04309601,0.34643733,-0.00289071,-0.03096386,0.003259 32,0.00862822,-0.01097127,-0.05133743,0.00069210,0.00072051,-0.0007441 8,0.00470993,-0.00073709,-0.00440798,-0.00245389,0.00072191,0.00013687 ,0.00012017,-0.00175409,0.00017655,-0.00071373,0.00439975,-0.00057228, 0.00014009,0.00004663,0.00001356,-0.00064027,-0.00074710,-0.00040139,0 .00022343,0.00015370,0.00011604,-0.00031941,-0.00012447,0.00004875,-0. 01062783,0.01798369,0.05144698,-0.00023692,-0.00120553,-0.00373698,0.0 0273848,-0.02174326,0.00094869,-0.11747719,0.03420596,0.06877300,-0.00 339781,0.00469617,0.00406170,-0.00083042,0.00021585,-0.00065918,0.0047 8887,0.00084679,-0.00008068,-0.00291382,0.00586989,-0.00177849,0.00076 835,-0.00030690,0.00052670,-0.01771819,-0.00553528,-0.00213226,0.00073 574,0.00023575,0.00169416,-0.00075913,-0.00082259,0.00066936,-0.003128 08,-0.00108752,0.00282760,0.52306309,-0.00058718,-0.00458329,-0.004835 72,-0.01094661,-0.01670929,0.01073065,0.03137491,-0.10805133,-0.018226 47,-0.00953394,0.01843115,0.00195876,0.00072100,-0.00027118,-0.0003666 2,0.00103692,-0.00088431,0.00376212,0.00012249,0.00050733,-0.00075043, -0.00028380,-0.00010729,-0.00041197,-0.00206445,0.00067896,0.00075858, 0.00069811,-0.00008603,0.00035454,0.02259802,-0.00828661,-0.01941973,0 .00208313,0.00068712,0.00161236,0.02504637,0.45861054,-0.00258518,-0.0 0699500,-0.00383601,-0.00359434,0.02060487,0.00708276,0.05889114,-0.02 643405,-0.12066206,0.02245573,-0.00357554,-0.02589992,-0.00035451,-0.0 0036135,0.00004968,0.00480901,0.00327897,-0.00119371,-0.00141131,0.003 26105,-0.00135321,0.00035938,-0.00021071,0.00030367,-0.00312238,-0.003 30910,-0.00105383,-0.00276632,-0.00015644,0.00029404,-0.00039827,0.001 79234,0.00255558,0.00391207,0.00115018,-0.00142681,0.03002629,-0.03415 831,0.55337257,0.00015085,0.00022816,-0.00018869,-0.00020191,-0.000747 17,-0.00002355,0.00130382,-0.01013710,0.02363432,-0.00140489,0.0030274 1,0.00282678,0.00001391,-0.00003963,-0.00004073,-0.00074748,-0.0006466 9,0.00091836,-0.00009763,-0.00040489,-0.00037937,-0.00019441,-0.000058 23,-0.00002153,-0.00014358,0.00011144,0.00287415,-0.00042127,0.0004034 0,-0.00056872,0.00048235,-0.00000498,-0.00103398,-0.00015046,-0.000104 33,0.00001996,-0.05606009,0.01477336,-0.04196009,0.06208649,-0.0000808 8,-0.00101729,-0.00065005,0.00178970,-0.00324475,-0.00051420,-0.004311 50,0.00626274,-0.01045095,0.00233392,0.00076224,-0.00184345,-0.0001153 6,0.00012105,0.00001426,0.00048196,0.00029913,-0.00030802,0.00010223,0 .00007945,0.00039912,-0.00001809,-0.00009185,-0.00000790,-0.00005275,- 0.00011994,-0.00042613,-0.00036266,0.00011211,-0.00005772,-0.00055230, 0.00040271,0.00035059,-0.00061380,-0.00056873,0.00089218,0.01521006,-0 .08100518,0.08091112,-0.01738405,0.08833893,-0.00027972,-0.00109295,0. 00049711,0.00066532,0.00009759,0.00066245,-0.00158662,0.00792970,-0.01 975566,0.00182358,-0.00374181,-0.00235291,-0.00011297,0.00012105,-0.00 005644,0.00118995,0.00080348,-0.00050625,-0.00062558,0.00070596,-0.000 09106,0.00003123,0.00005228,0.00023128,-0.00209510,0.00027643,-0.00025 092,0.00148897,0.00008613,0.00091696,0.00032879,-0.00041505,0.00061244 ,-0.00028497,0.00003280,-0.00021754,-0.04006287,0.08224003,-0.26224191 ,0.04198979,-0.08638581,0.28666550,0.00032787,-0.00226685,-0.00103896, 0.00058785,0.00048111,0.00131559,-0.02243417,-0.00499034,0.00135064,0. 00087737,0.00359971,-0.00232892,-0.00012957,-0.00000408,-0.00004184,0. 00058853,0.00012223,0.00032147,-0.00044540,0.00243184,-0.00084354,0.00 011937,-0.00010112,0.00016764,-0.00106310,-0.00141595,0.00075954,0.000 54691,0.00011640,0.00031556,0.00034700,0.00047871,0.00015715,-0.000137 19,0.00007467,-0.00011127,-0.25515289,-0.07680315,-0.06624699,-0.00548 103,-0.00129319,-0.00323075,0.27864616,0.00032127,0.00097660,0.0010018 8,0.00112157,-0.00324269,-0.00274300,0.01121248,0.00527865,0.00166232, 0.00053145,-0.00148258,0.00095906,-0.00001108,0.00005762,0.00010491,-0 .00049967,-0.00008400,-0.00011725,0.00058276,-0.00094760,0.00043773,0. 00012641,0.00005771,0.00002190,0.00116092,0.00078221,-0.00032833,-0.00 035567,-0.00006385,-0.00026827,-0.00062607,0.00011141,0.00026144,-0.00 150173,-0.00017595,0.00045136,-0.07201421,-0.07002055,-0.02084827,0.01 063088,0.00373777,0.00305840,0.07673865,0.08329051,-0.00014610,0.00054 622,0.00100554,0.00007348,0.00041933,-0.00116104,0.02262735,0.00715058 ,0.00178638,0.00075669,-0.00231234,0.00115885,0.00009554,0.00002033,0. 00004418,-0.00097341,-0.00018694,-0.00033253,0.00026868,-0.00082618,0. 00012480,-0.00008190,0.00013063,0.00003507,0.00033983,0.00098079,-0.00 030754,0.00055113,-0.00013791,0.00038466,-0.00066091,-0.00003066,0.000 57191,0.00011911,0.00001421,0.00012831,-0.06283703,-0.02120403,-0.0675 0355,-0.03002702,-0.00929868,-0.00972577,0.06808991,0.02426372,0.07138 628,-0.00339481,-0.00469574,0.00406119,-0.11747051,-0.03419305,0.06877 794,0.00274057,0.02174607,0.00094604,-0.00023719,0.00120571,-0.0037375 2,0.00478969,-0.00084691,-0.00008032,-0.00083069,-0.00021603,-0.000659 21,-0.01771760,0.00553572,-0.00213316,0.00073522,-0.00023548,0.0016945 2,-0.00291502,-0.00586995,-0.00177759,0.00076829,0.00030696,0.00052683 ,-0.00312894,0.00108836,0.00282777,-0.00076031,0.00082237,0.00066961,- 0.07261673,0.00426150,0.00170328,-0.00086123,0.00525085,-0.00040253,0. 00158355,-0.02678902,0.00041937,0.52307183,0.00953775,0.01843119,-0.00 196691,-0.03136501,-0.10804423,0.01822754,0.01094722,-0.01671466,-0.01 072651,0.00058619,-0.00458141,0.00483600,-0.00103608,-0.00088557,-0.00 376210,-0.00072111,-0.00027108,0.00036666,0.00206452,0.00067987,-0.000 75902,-0.00069843,-0.00008615,-0.00035451,-0.00012302,0.00050675,0.000 75008,0.00028396,-0.00010722,0.00041215,-0.00208211,0.00068676,-0.0016 1267,-0.02259755,-0.00828367,0.01942270,-0.00427046,-0.16116961,0.0028 6585,-0.00043764,-0.01170380,-0.00238446,0.00192013,-0.01572208,0.0018 1917,-0.02504623,0.45862313,0.02245213,0.00356879,-0.02590019,0.058896 51,0.02643332,-0.12067873,-0.00359714,-0.02059741,0.00708574,-0.002585 29,0.00699453,-0.00383741,0.00480919,-0.00327888,-0.00119215,-0.000354 27,0.00036141,0.00004964,-0.00312022,0.00330877,-0.00105549,-0.0027670 5,0.00015665,0.00029384,-0.00141154,-0.00326072,-0.00135244,0.00035934 ,0.00021074,0.00030344,0.00391130,-0.00115015,-0.00142575,-0.00039452, -0.00179081,0.00255336,0.00170175,-0.00286110,-0.08131646,0.00180992,0 .02667849,0.00277086,-0.00008436,-0.00794597,-0.00011804,0.03003267,0. 03416534,0.55334718,-0.00140476,-0.00302615,0.00282726,0.00130711,0.01 013823,0.02363158,-0.00020163,0.00074673,-0.00002365,0.00015089,-0.000 22831,-0.00018849,-0.00074759,0.00064675,0.00091810,0.00001391,0.00003 962,-0.00004074,-0.00014469,-0.00011105,0.00287509,-0.00042123,-0.0004 0360,-0.00056837,-0.00009782,0.00040464,-0.00037965,-0.00019442,0.0000 5824,-0.00002147,-0.00015043,0.00010428,0.00001982,0.00048218,0.000004 78,-0.00103388,-0.00086197,0.00043606,0.00180796,0.00139087,-0.0002889 8,0.00027421,0.00027000,-0.00062590,0.00033135,-0.05607173,-0.01478850 ,-0.04199151,0.06210183,-0.00233330,0.00076340,0.00184299,0.00431369,0 .00626249,0.01044508,-0.00178938,-0.00324296,0.00051411,0.00008100,-0. 00101723,0.00065019,-0.00048183,0.00029905,0.00030777,0.00011534,0.000 12102,-0.00001427,0.00005241,-0.00011950,0.00042629,0.00036274,0.00011 204,0.00005778,-0.00010227,0.00007921,-0.00039930,0.00001817,-0.000091 93,0.00000801,0.00061345,-0.00056880,-0.00089180,0.00055222,0.00040252 ,-0.00035076,-0.00525730,-0.01170548,-0.02667609,0.00028880,0.00146272 ,-0.00020782,0.00017456,-0.00399788,-0.00060139,-0.01522556,-0.0810172 9,-0.08091910,0.01740175,0.08835036,0.00182321,0.00374212,-0.00235408, -0.00158843,-0.00793311,-0.01975900,0.00066580,-0.00009757,0.00066214, -0.00027983,0.00109285,0.00049719,0.00119023,-0.00080364,-0.00050615,- 0.00011293,-0.00012107,-0.00005640,-0.00209565,-0.00027654,-0.00025089 ,0.00148934,-0.00008598,0.00091735,-0.00062561,-0.00070596,-0.00009106 ,0.00003119,-0.00005228,0.00023137,-0.00028502,-0.00003286,-0.00021751 ,0.00032891,0.00041508,0.00061242,-0.00040151,0.00238556,0.00277250,0. 00027426,0.00020792,0.00234372,0.00069251,0.00003148,0.00046525,-0.040 09508,-0.08224953,-0.26221380,0.04202369,0.08639614,0.28663625,0.00087 665,-0.00360010,-0.00232828,-0.02243133,0.00499248,0.00135269,0.000588 06,-0.00048140,0.00131576,0.00032789,0.00226647,-0.00103927,0.00058851 ,-0.00012210,0.00032156,-0.00012953,0.00000407,-0.00004185,-0.00106303 ,0.00141621,0.00075905,0.00054696,-0.00011634,0.00031567,-0.00044567,- 0.00243200,-0.00084325,0.00011935,0.00010112,0.00016763,-0.00013703,-0 .00007477,-0.00011132,0.00034730,-0.00047875,0.00015721,0.00158605,-0. 00192186,-0.00008402,0.00026965,-0.00017449,0.00069247,0.00274530,-0.0 0084722,0.00039861,-0.25515767,0.07681560,-0.06622628,-0.00548637,0.00 129496,-0.00323200,0.27865137,-0.00053159,-0.00148289,-0.00095848,-0.0 1120863,0.00527838,-0.00166152,-0.00112223,-0.00324395,0.00274379,-0.0 0032115,0.00097655,-0.00100172,0.00049952,-0.00008390,0.00011723,0.000 01109,0.00005761,-0.00010492,-0.00116090,0.00078203,0.00032812,0.00035 567,-0.00006374,0.00026833,-0.00058282,-0.00094739,-0.00043756,-0.0001 2638,0.00005768,-0.00002191,0.00150213,-0.00017615,-0.00045152,0.00062 587,0.00011161,-0.00026150,0.02678921,-0.01572350,0.00794138,0.0006253 0,-0.00399628,-0.00003082,0.00084732,0.00125316,-0.00012498,0.07202719 ,-0.07002915,0.02084542,-0.01063281,0.00373912,-0.00305801,-0.07675280 ,0.08329916,0.00075614,0.00231362,0.00115872,0.02263132,-0.00715391,0. 00178445,0.00007383,-0.00041939,-0.00116172,-0.00014612,-0.00054694,0. 00100610,-0.00097361,0.00018686,-0.00033278,0.00009562,-0.00002031,0.0 0004424,0.00033966,-0.00098120,-0.00030718,0.00055107,0.00013804,0.000 38468,0.00026896,0.00082654,0.00012486,-0.00008188,-0.00013065,0.00003 511,0.00011909,-0.00001416,0.00012843,-0.00066110,0.00003074,0.0005721 7,0.00041676,-0.00181874,-0.00011875,0.00033131,0.00060156,0.00046475, 0.00039858,0.00012464,0.00187596,-0.06281650,0.02120065,-0.06748954,-0 .03002595,0.00929984,-0.00972242,0.06806746,-0.02425905,0.07137202,-0. 00237284,0.00709397,0.00804005,-0.01335292,-0.00411798,-0.00339122,-0. 00009410,0.00067665,-0.00289326,0.00109939,-0.00506398,-0.00110556,0.0 0020548,-0.00007894,-0.00043590,0.00000265,-0.00045190,-0.00019070,-0. 14232764,-0.07042404,0.09245442,-0.01634355,-0.00597158,0.00718733,-0. 03146806,-0.02201079,0.03146695,0.00469295,-0.00066728,0.00099794,-0.0 0003703,-0.00032890,0.00000748,0.00068156,0.00051908,0.00052730,0.0005 3979,0.00080787,0.00024452,0.00017775,-0.00019218,0.00008343,-0.000025 05,-0.00020148,-0.00028237,-0.00242784,0.00161713,-0.00203291,0.000097 17,-0.00020914,0.00042080,-0.00184981,-0.00094137,0.00103900,0.3398692 7,0.00090239,-0.00240493,-0.00253331,0.00433062,0.00165915,0.00282655, 0.00207189,0.00010779,0.00460078,0.00201382,0.00351250,-0.00149575,-0. 00046708,0.00011755,-0.00066397,-0.00019121,0.00004400,-0.00005788,-0. 03265032,-0.10780766,0.01914213,0.01608019,0.01138801,-0.00543038,-0.0 2258104,-0.04233820,0.01397859,0.00007655,-0.00395676,-0.00266807,-0.0 0014572,0.00031097,-0.00006698,-0.00141685,0.00084464,-0.00060251,-0.0 0054488,-0.00021690,-0.00038672,0.00004650,0.00000956,-0.00011632,-0.0 0038551,0.00019240,0.00014452,0.00049702,-0.00037456,-0.00073559,0.000 18220,0.00025287,0.00090110,0.00010026,0.00019444,0.00045989,-0.018302 08,0.35299675,-0.00220391,0.00520988,0.00092597,-0.00277858,-0.0006568 2,-0.00266126,-0.00368960,-0.00141084,-0.00326952,0.00161075,-0.001328 25,0.00659660,0.00023564,-0.00069593,0.00125155,0.00035441,0.00018696, 0.00028750,0.07800962,0.04031073,-0.09843072,0.01844818,0.01088155,-0. 00806688,0.03784170,0.02946735,-0.01161585,0.00028486,0.00047417,0.001 48767,0.00022438,-0.00004579,-0.00004478,0.00055755,-0.00057786,-0.000 00091,0.00050565,0.00037257,0.00015660,-0.00005183,0.00003845,0.000013 18,0.00035732,-0.00013207,0.00007691,-0.00027497,0.00003839,0.00064059 ,-0.00028117,0.00001345,-0.00029458,0.00036205,0.00013057,-0.00016288, -0.15425119,-0.04171674,0.16603712,0.00109814,0.00506478,-0.00110552,- 0.00009508,-0.00067669,-0.00289453,-0.01335599,0.00411892,-0.00339250, -0.00237291,-0.00709293,0.00804170,0.00000271,0.00045188,-0.00019077,0 .00020555,0.00007893,-0.00043584,-0.03146438,0.02201371,0.03146176,0.0 0469259,0.00066710,0.00099750,-0.14231543,0.07044528,0.09243400,-0.016 34438,0.00597516,0.00718622,0.00068218,-0.00051877,0.00052777,-0.00003 702,0.00032890,0.00000739,-0.00242827,-0.00161724,-0.00203352,0.000097 37,0.00020915,0.00042059,-0.00184997,0.00094160,0.00103888,0.00053995, -0.00080792,0.00024456,0.00017793,0.00019210,0.00008337,-0.00002508,0. 00020149,-0.00028241,0.02266369,-0.00968753,-0.00839967,0.33988549,-0. 00201330,0.00351246,0.00149632,-0.00207229,0.00010724,-0.00460043,-0.0 0433053,0.00165864,-0.00282759,-0.00090266,-0.00240475,0.00253360,0.00 019119,0.00004396,0.00005788,0.00046717,0.00011776,0.00066431,0.022587 39,-0.04235131,-0.01397365,-0.00007694,-0.00395626,0.00266925,0.032666 03,-0.10782409,-0.01914354,-0.01607485,0.01138738,0.00542554,0.0014170 2,0.00084507,0.00060245,0.00014578,0.00031093,0.00006691,-0.00049681,- 0.00037418,0.00073547,-0.00018195,0.00025276,-0.00090098,-0.00009999,0 .00019427,-0.00045996,0.00054482,-0.00021686,0.00038670,-0.00004650,0. 00000952,0.00011628,0.00038554,0.00019233,-0.00014455,0.00968099,-0.06 064867,-0.01566635,0.01829054,0.35302895,0.00161093,0.00132872,0.00659 525,-0.00368889,0.00141022,-0.00326838,-0.00277846,0.00065575,-0.00266 071,-0.00220342,-0.00520874,0.00092666,0.00035427,-0.00018683,0.000287 43,0.00023552,0.00069610,0.00125139,0.03783461,-0.02946356,-0.01160763 ,0.00028493,-0.00047339,0.00148746,0.07799487,-0.04031143,-0.09841039, 0.01845060,-0.01088691,-0.00806527,0.00055720,0.00057770,-0.00000119,0 .00022430,0.00004575,-0.00004480,-0.00027476,-0.00003822,0.00064005,-0 .00028097,-0.00001352,-0.00029416,0.00036204,-0.00013067,-0.00016255,0 .00050543,-0.00037249,0.00015649,-0.00005184,-0.00003842,0.00001325,0. 00035733,0.00013204,0.00007683,-0.00839991,0.01568037,0.00632503,-0.15 425188,0.04167941,0.16601140,0.00015054,0.00218896,0.00120316,-0.00250 847,0.00032557,-0.00131159,-0.00250878,-0.00032585,-0.00131201,0.00015 048,-0.00218871,0.00120342,-0.00008093,-0.00009739,-0.00004961,-0.0000 8095,0.00009733,-0.00004969,-0.03579413,0.01754984,0.02527286,-0.00082 429,-0.00186684,-0.00163307,-0.03579874,-0.01754153,0.02527859,-0.0008 2377,0.00186638,-0.00163347,0.00028472,-0.00000062,0.00005545,0.000284 74,0.00000058,0.00005543,-0.00039849,-0.00014214,0.00063935,-0.0002592 6,0.00005618,-0.00031300,0.00034769,0.00001354,-0.00016267,-0.00039852 ,0.00014228,0.00063943,-0.00025942,-0.00005622,-0.00031303,0.00034763, -0.00001366,-0.00016268,-0.13034464,0.03525115,0.01998335,-0.13036384, -0.03526382,0.01999557,0.59700487,0.00019162,0.00000343,0.00363232,-0. 00316995,-0.00045275,-0.00026816,0.00317034,-0.00045264,0.00026850,-0. 00019142,0.00000305,-0.00363266,0.00027507,-0.00021707,0.00034896,-0.0 0027511,-0.00021719,-0.00034903,0.04484775,0.00779326,-0.03318930,-0.0 0605666,-0.00212258,0.00115613,-0.04483775,0.00780492,0.03317985,0.006 05770,-0.00212366,-0.00115581,-0.00042993,-0.00035911,-0.00011607,0.00 042975,-0.00035899,0.00011609,0.00033507,0.00044477,0.00072879,0.00002 682,-0.00013881,-0.00009351,0.00053303,-0.00030200,-0.00038215,-0.0003 3499,0.00044479,-0.00072884,-0.00002693,-0.00013873,0.00009373,-0.0005 3305,-0.00030196,0.00038228,0.05250692,-0.14113303,-0.00290648,-0.0525 2204,-0.14114582,0.00292595,0.00000491,0.36736378,-0.00050177,0.000165 18,-0.00002141,-0.00105825,-0.00025906,-0.00003462,-0.00105899,0.00025 938,-0.00003448,-0.00050185,-0.00016509,-0.00002086,-0.00013998,0.0004 0140,-0.00029400,-0.00013997,-0.00040144,-0.00029392,0.02945900,-0.014 09668,-0.01961288,0.00492827,0.00202245,-0.00236116,0.02946804,0.01408 868,-0.01962267,0.00492689,-0.00202283,-0.00236057,0.00014510,0.000062 23,0.00009817,0.00014490,-0.00006207,0.00009808,-0.00014214,-0.0000720 2,-0.00060691,-0.00009671,-0.00012736,0.00028064,-0.00037093,0.0001310 7,0.00025396,-0.00014199,0.00007184,-0.00060674,-0.00009669,0.00012741 ,0.00028073,-0.00037077,-0.00013093,0.00025397,0.01428917,0.00242668,- 0.07466781,0.01430579,-0.00240872,-0.07466884,-0.03237344,0.00002541,0 .66391320,0.00009084,-0.00001887,-0.00005464,0.00014689,0.00002569,0.0 0018968,0.00014694,-0.00002566,0.00018975,0.00009080,0.00001890,-0.000 05464,-0.00004850,0.00012916,-0.00012974,-0.00004853,-0.00012921,-0.00 012977,0.00024571,0.00304666,0.00177785,-0.00093941,-0.00037237,0.0006 9161,0.00024574,-0.00304675,0.00177869,-0.00093952,0.00037262,0.000691 59,-0.00000231,0.00001414,0.00000322,-0.00000232,-0.00001413,0.0000032 1,-0.00003836,0.00000234,-0.00000897,0.00003198,0.00001597,-0.00003657 ,-0.00004350,0.00001398,-0.00001274,-0.00003834,-0.00000233,-0.0000089 6,0.00003197,-0.00001599,-0.00003657,-0.00004350,-0.00001398,-0.000012 73,-0.00973957,0.00703304,0.02135908,-0.00974135,-0.00702796,0.0213631 7,-0.06768717,0.00000469,0.04681683,0.07956752,0.00003864,0.00004487,- 0.00034545,0.00009079,-0.00003691,0.00012564,-0.00009078,-0.00003696,- 0.00012562,-0.00003866,0.00004498,0.00034545,-0.00000125,-0.00000913,0 .00003459,0.00000126,-0.00000911,-0.00003458,-0.00346508,-0.00557741,- 0.00222383,0.00144885,0.00076228,-0.00085183,0.00346444,-0.00557656,0. 00222520,-0.00144871,0.00076254,0.00085161,0.00002052,0.00003124,0.000 02894,-0.00002051,0.00003122,-0.00002894,0.00000762,-0.00004424,0.0000 3833,0.00000631,0.00002156,-0.00005282,-0.00000717,0.00002698,-0.00001 763,-0.00000762,-0.00004426,-0.00003833,-0.00000630,0.00002155,0.00005 282,0.00000718,0.00002698,0.00001763,0.02031882,-0.00329527,-0.0275409 5,-0.02031732,-0.00328668,0.02754041,0.00000596,-0.04936273,-0.0000272 9,-0.00000726,0.05902663,-0.00007078,-0.00001736,0.00007886,-0.0000463 8,0.00008661,-0.00009219,-0.00004638,-0.00008665,-0.00009220,-0.000070 76,0.00001738,0.00007884,0.00002766,-0.00005226,0.00003938,0.00002767, 0.00005227,0.00003937,-0.00271074,-0.00147849,0.00051131,0.00028139,0. 00004264,-0.00007652,-0.00271162,0.00148005,0.00051048,0.00028173,-0.0 0004286,-0.00007672,0.00001912,0.00000266,-0.00000053,0.00001914,-0.00 000267,-0.00000052,-0.00000054,0.00000794,0.00007816,-0.00002692,-0.00 000326,-0.00000931,0.00005803,-0.00001196,-0.00001460,-0.00000054,-0.0 0000792,0.00007815,-0.00002692,0.00000326,-0.00000932,0.00005803,0.000 01194,-0.00001460,0.00678476,-0.00505744,0.00186406,0.00678999,0.00505 876,0.00185775,0.05779279,-0.00002817,-0.30890671,-0.06985277,0.000028 27,0.32249022,0.00022234,-0.00023111,-0.00018317,0.00020348,-0.0003233 6,0.00091621,0.00020342,0.00032360,0.00091634,0.00022234,0.00023109,-0 .00018320,-0.00001857,0.00003570,-0.00003210,-0.00001857,-0.00003570,- 0.00003210,0.00113535,0.00090613,-0.00133200,-0.00036651,0.00009795,-0 .00008437,0.00113547,-0.00090684,-0.00133247,-0.00036655,-0.00009792,- 0.00008435,0.00002584,-0.00001360,0.00000937,0.00002579,0.00001362,0.0 0000935,-0.00020202,-0.00006168,-0.00028282,0.00001820,-0.00000982,0.0 0004234,-0.00022575,0.00007653,0.00007420,-0.00020198,0.00006163,-0.00 028274,0.00001820,0.00000981,0.00004234,-0.00022573,-0.00007649,0.0000 7421,-0.01964663,0.01778660,-0.00820363,-0.01965189,-0.01778888,-0.008 20066,-0.19043928,-0.00000585,-0.10749050,0.00871398,0.00000028,0.0034 2402,0.21943905,-0.00012992,0.00011187,-0.00081700,0.00092357,0.000116 66,-0.00008378,-0.00092368,0.00011674,0.00008368,0.00012981,0.00011201 ,0.00081700,-0.00004194,0.00002460,-0.00000632,0.00004196,0.00002462,0 .00000633,-0.00482081,-0.00239750,0.00713788,0.00086976,-0.00018507,0. 00059924,0.00482006,-0.00239879,-0.00713748,-0.00086974,-0.00018512,-0 .00059915,0.00011166,0.00005240,0.00004623,-0.00011162,0.00005236,-0.0 0004622,-0.00017401,-0.00012091,-0.00019679,-0.00002170,0.00002390,0.0 0001850,-0.00015100,0.00007988,0.00009336,0.00017401,-0.00012090,0.000 19676,0.00002174,0.00002390,-0.00001852,0.00015100,0.00007987,-0.00009 339,0.03574023,-0.00945467,0.00555401,-0.03573911,-0.00945264,-0.00554 824,-0.00000589,-0.04503091,-0.00000825,-0.00000271,0.00647842,-0.0000 0274,0.00000833,0.06204927,-0.00008428,-0.00055623,-0.00044912,0.00054 715,-0.00015343,0.00061297,0.00054738,0.00015352,0.00061296,-0.0000843 4,0.00055610,-0.00044938,0.00002515,-0.00005997,0.00002032,0.00002515, 0.00005998,0.00002032,-0.00230028,-0.00092542,-0.00027696,0.00004699,- 0.00007947,0.00030573,-0.00230110,0.00092598,-0.00027596,0.00004715,0. 00007956,0.00030581,-0.00004761,-0.00003951,-0.00000858,-0.00004759,0. 00003950,-0.00000857,-0.00004522,-0.00001974,-0.00009249,0.00002127,-0 .00000664,0.00004304,-0.00004843,0.00001589,0.00002755,-0.00004526,0.0 0001976,-0.00009255,0.00002128,0.00000664,0.00004304,-0.00004847,-0.00 001590,0.00002758,0.00943989,0.00137106,0.01355243,0.00944713,-0.00136 709,0.01355493,-0.11280511,-0.00000783,-0.16106518,-0.02452659,-0.0000 0163,-0.01833335,0.12221573,0.00000488,0.15192549||-0.00000023,0.00000 012,0.00000069,-0.00000051,-0.00000010,0.,-0.00000041,-0.00000002,0.00 000011,-0.00000065,-0.00000007,0.00000061,-0.00000141,0.00000003,0.,-0 .00000143,0.00000004,0.00000004,0.00000037,0.00000025,0.00000092,0.000 00058,0.00000028,-0.00000054,0.00000209,0.00000074,-0.00000104,0.00000 119,0.00000041,-0.00000002,-0.00000047,-0.00000002,-0.00000003,-0.0000 0006,0.00000003,0.00000051,0.00000019,-0.00000020,0.00000097,0.0000011 6,0.00000009,0.00000098,0.00000019,-0.00000018,0.00000188,0.00000050,- 0.00000001,0.00000102,0.00000079,0.00000004,0.00000096,0.00000024,0.00 000006,0.00000147,0.00000200,-0.00000363,-0.00000168,-0.00000306,-0.00 000429,-0.00000152,-0.00000067,0.00000601,-0.00000131,-0.00000043,-0.0 0000053,-0.00000188,0.00000006,0.00000096,-0.00000213|||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 9 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:00:41 2018.