Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8444. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b 3lyp ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23064 1.36833 0. C -1.23013 -0.03961 0.00088 C -1.61991 -0.6932 -1.16038 C -2.71046 -0.10883 -2.02623 C -2.71153 1.43373 -2.02669 C -1.62138 2.02018 -1.16182 H -0.76883 1.91439 0.81731 H -0.76817 -0.58435 0.81897 H -1.46533 -1.76666 -1.26154 H -2.64697 -0.49472 -3.06047 H -2.64936 1.81916 -3.06116 H -1.46725 3.0935 -1.2648 H -3.68529 1.79881 -1.63494 H -3.68394 -0.47508 -1.63493 C -0.00744 -0.03702 -2.40731 C -0.00756 1.36234 -2.40847 C 1.77422 0.66394 -1.12424 O 1.1195 -0.50086 -1.69514 H -0.33471 -0.7523 -3.13748 H -0.33551 2.07657 -3.1393 H 1.60836 0.6647 -0.03899 O 1.11893 1.82767 -1.69676 H 2.81963 0.66395 -1.45721 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1427 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0733 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.453 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0429 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1468 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8877 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0092 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1172 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.5497 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5055 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 95.2406 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.1083 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8077 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0871 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6486 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4116 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.213 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3452 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8107 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4157 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2091 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0923 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6435 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3411 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0088 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1301 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5131 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5124 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2368 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.1026 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.8694 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 101.9291 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 87.8408 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 109.2145 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 131.7488 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 111.5743 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.854 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 87.8062 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 101.9189 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 131.7663 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 109.2209 calculate D2E/DX2 analytically ! ! A42 A(20,16,22) 111.5842 calculate D2E/DX2 analytically ! ! A43 A(18,17,21) 108.7158 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 106.4995 calculate D2E/DX2 analytically ! ! A45 A(18,17,23) 108.0657 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7109 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 116.3558 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.0658 calculate D2E/DX2 analytically ! ! A49 A(15,18,17) 107.1305 calculate D2E/DX2 analytically ! ! A50 A(16,22,17) 107.1311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0256 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1326 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0908 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0161 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4133 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0421 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.1013 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5551 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0105 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9304 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0739 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.1067 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5426 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0513 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -103.9158 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6888 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.2757 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8696 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.7378 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.1509 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.7038 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -68.1604 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 56.4265 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 171.2812 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.2545 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 57.6768 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,19) 169.2769 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 63.9964 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 178.9277 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,19) -69.4722 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -179.2702 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) -64.3389 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,19) 47.2612 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0309 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9986 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6212 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9246 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0431 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.4233 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6903 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.342 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0381 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7282 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.646 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.0756 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3268 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0474 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -56.5229 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8236 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.8022 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -171.3725 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 57.2622 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,20) -169.2682 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -57.6657 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -63.9806 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,20) 69.489 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -178.9086 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 179.2807 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,20) -47.2497 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,22) 64.3528 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) -0.0035 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,20) -103.5206 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,22) 110.0006 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) -110.0238 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,20) 146.4591 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) -0.0198 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,6) 103.5694 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,20) 0.0523 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,22) -146.4265 calculate D2E/DX2 analytically ! ! D71 D(3,15,18,17) -108.4088 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,17) 5.5295 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,17) 159.1769 calculate D2E/DX2 analytically ! ! D74 D(6,16,22,17) 108.4205 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) -5.4981 calculate D2E/DX2 analytically ! ! D76 D(20,16,22,17) -159.205 calculate D2E/DX2 analytically ! ! D77 D(21,17,18,15) 108.2471 calculate D2E/DX2 analytically ! ! D78 D(22,17,18,15) -8.7279 calculate D2E/DX2 analytically ! ! D79 D(23,17,18,15) -124.6288 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,16) 8.7162 calculate D2E/DX2 analytically ! ! D81 D(21,17,22,16) -108.262 calculate D2E/DX2 analytically ! ! D82 D(23,17,22,16) 124.6171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230637 1.368330 0.000000 2 6 0 -1.230130 -0.039612 0.000876 3 6 0 -1.619912 -0.693200 -1.160377 4 6 0 -2.710460 -0.108827 -2.026230 5 6 0 -2.711528 1.433730 -2.026690 6 6 0 -1.621385 2.020182 -1.161823 7 1 0 -0.768830 1.914394 0.817307 8 1 0 -0.768173 -0.584350 0.818970 9 1 0 -1.465330 -1.766663 -1.261539 10 1 0 -2.646975 -0.494723 -3.060473 11 1 0 -2.649358 1.819162 -3.061163 12 1 0 -1.467249 3.093501 -1.264798 13 1 0 -3.685295 1.798806 -1.634939 14 1 0 -3.683939 -0.475083 -1.634926 15 6 0 -0.007439 -0.037019 -2.407307 16 6 0 -0.007558 1.362339 -2.408467 17 6 0 1.774215 0.663935 -1.124241 18 8 0 1.119498 -0.500865 -1.695137 19 1 0 -0.334710 -0.752301 -3.137484 20 1 0 -0.335513 2.076566 -3.139296 21 1 0 1.608361 0.664698 -0.038987 22 8 0 1.118932 1.827674 -1.696756 23 1 0 2.819629 0.663950 -1.457207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407942 0.000000 3 C 2.397481 1.388386 0.000000 4 C 2.911611 2.511041 1.510129 0.000000 5 C 2.510934 2.911409 2.542824 1.542557 0.000000 6 C 1.388318 2.397436 2.713383 2.542826 1.510077 7 H 1.086021 2.167371 3.381586 3.993627 3.477561 8 H 2.167382 1.086012 2.157573 3.477609 3.993377 9 H 3.387439 2.152142 1.089244 2.209869 3.518662 10 H 3.852723 3.403885 2.169013 1.105715 2.189019 11 H 3.403930 3.852964 3.314319 2.189055 1.105693 12 H 2.152188 3.387411 3.791215 3.518559 2.209875 13 H 2.980550 3.476134 3.271255 2.177723 1.111293 14 H 3.477045 2.981050 2.129079 1.111271 2.177758 15 C 3.044067 2.700801 2.141373 2.730696 3.101624 16 C 2.701235 3.043860 2.895281 3.100986 2.731722 17 C 3.284696 3.284350 3.655574 4.639295 4.639923 18 O 3.448262 2.934274 2.797736 3.864181 4.304573 19 H 3.891474 3.340510 2.358853 2.700580 3.414946 20 H 3.340363 3.890916 3.638324 3.413976 2.701218 21 H 2.925154 2.924837 3.677383 4.816606 4.817034 22 O 2.934357 3.447724 3.760821 4.303816 3.864773 23 H 4.361681 4.361371 4.651826 5.612740 5.613428 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.381582 2.498745 0.000000 9 H 3.791371 4.284495 2.492471 0.000000 10 H 3.313828 4.936441 4.311381 2.500056 0.000000 11 H 2.169016 4.311378 4.936715 4.183146 2.313886 12 H 1.089209 2.492638 4.284552 4.860165 4.182290 13 H 2.128983 3.812170 4.495632 4.216662 2.893187 14 H 3.271743 4.496766 3.812510 2.594190 1.762914 15 C 2.896227 3.845239 3.359636 2.535725 2.757403 16 C 2.142736 3.360047 3.845060 3.637471 3.292463 17 C 3.656627 3.435161 3.434825 4.052321 4.963709 18 O 3.761986 3.963790 3.144997 2.910599 4.006307 19 H 3.639427 4.789582 3.983670 2.413794 2.327842 20 H 2.359459 3.983563 4.789106 4.424123 3.458410 21 H 3.678227 2.818868 2.818532 4.105329 5.346169 22 O 2.798669 3.145104 3.963320 4.448267 4.629828 23 H 4.652872 4.428777 4.428494 4.930217 5.813497 11 12 13 14 15 11 H 0.000000 12 H 2.499650 0.000000 13 H 1.762865 2.594796 0.000000 14 H 2.892762 4.217286 2.273889 0.000000 15 C 3.294339 3.638204 4.182515 3.782212 0.000000 16 C 2.759313 2.536848 3.783464 4.182136 1.399358 17 C 4.965301 4.053349 5.599553 5.599072 2.304753 18 O 4.631720 4.449260 5.327114 4.803884 1.411498 19 H 3.460613 4.424906 4.471265 3.681286 1.073263 20 H 2.329429 2.414275 3.682564 4.470570 2.260682 21 H 5.347383 4.106224 5.644117 5.643985 2.951636 22 O 4.007704 2.911570 4.804711 5.326733 2.291435 23 H 5.815239 4.931233 6.605568 6.604951 3.063717 16 17 18 19 20 16 C 0.000000 17 C 2.304717 0.000000 18 O 2.291424 1.453044 0.000000 19 H 2.260574 3.241363 2.063566 0.000000 20 H 1.073213 3.241439 3.293297 2.828868 0.000000 21 H 2.951666 1.097854 2.083352 3.922256 3.922236 22 O 1.411400 1.453086 2.328540 3.293181 2.063560 23 H 3.063597 1.097159 2.074572 3.844340 3.844454 21 22 23 21 H 0.000000 22 O 2.083327 0.000000 23 H 1.865079 2.074610 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 0.600650 -0.705018 1.452137 2 6 0 0.600143 0.702924 1.453013 3 6 0 0.989925 1.356512 0.291760 4 6 0 2.080473 0.772139 -0.574093 5 6 0 2.081541 -0.770418 -0.574553 6 6 0 0.991398 -1.356870 0.290314 7 1 0 0.138843 -1.251082 2.269444 8 1 0 0.138186 1.247662 2.271107 9 1 0 0.835343 2.429975 0.190598 10 1 0 2.016988 1.158035 -1.608336 11 1 0 2.019371 -1.155850 -1.609026 12 1 0 0.837262 -2.430189 0.187339 13 1 0 3.055308 -1.135494 -0.182802 14 1 0 3.053952 1.138395 -0.182789 15 6 0 -0.622548 0.700331 -0.955170 16 6 0 -0.622429 -0.699027 -0.956330 17 6 0 -2.404202 -0.000623 0.327896 18 8 0 -1.749485 1.164177 -0.243000 19 1 0 -0.295277 1.415613 -1.685347 20 1 0 -0.294474 -1.413254 -1.687159 21 1 0 -2.238348 -0.001386 1.413150 22 8 0 -1.748919 -1.164362 -0.244619 23 1 0 -3.449616 -0.000639 -0.005070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533519 1.0814037 0.9942572 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 658.6001467498 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= 9.76D-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=164757679. 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) = -500.485108426 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 1.18D-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 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.31D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 390 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 -- -19.16393 -19.16390 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01913 0.07805 0.10110 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31328 0.32776 0.36083 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47750 0.49763 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64151 0.65226 0.65949 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72658 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77586 0.80106 0.81628 0.83721 0.83792 Alpha virt. eigenvalues -- 0.84857 0.84880 0.86326 0.86489 0.88046 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96257 0.98251 1.02984 Alpha virt. eigenvalues -- 1.06448 1.08621 1.12205 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19655 1.22466 1.23171 1.24553 1.29751 Alpha virt. eigenvalues -- 1.34489 1.37461 1.43126 1.44010 1.46355 Alpha virt. eigenvalues -- 1.47629 1.48040 1.54390 1.58072 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71054 1.72668 1.75637 Alpha virt. eigenvalues -- 1.76378 1.78706 1.85421 1.86720 1.89053 Alpha virt. eigenvalues -- 1.90422 1.93702 1.97104 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01695 2.02784 2.02907 2.07051 2.09491 Alpha virt. eigenvalues -- 2.12023 2.15217 2.17241 2.19878 2.24153 Alpha virt. eigenvalues -- 2.24880 2.28814 2.29741 2.31929 2.32808 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41056 2.44791 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51500 2.54839 2.59470 2.63292 Alpha virt. eigenvalues -- 2.65854 2.68552 2.69544 2.70088 2.73520 Alpha virt. eigenvalues -- 2.75553 2.83977 2.85340 2.86957 2.93932 Alpha virt. eigenvalues -- 3.12537 3.13302 4.01604 4.11849 4.15136 Alpha virt. eigenvalues -- 4.24719 4.28715 4.38994 4.42128 4.46471 Alpha virt. eigenvalues -- 4.52189 4.64569 4.89260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882411 0.551355 -0.040451 -0.029305 -0.024936 0.528085 2 C 0.551355 4.882718 0.527983 -0.024925 -0.029297 -0.040505 3 C -0.040451 0.527983 5.034314 0.365855 -0.038503 -0.023551 4 C -0.029305 -0.024925 0.365855 5.086212 0.334336 -0.038511 5 C -0.024936 -0.029297 -0.038503 0.334336 5.085948 0.365945 6 C 0.528085 -0.040505 -0.023551 -0.038511 0.365945 5.034183 7 H 0.368949 -0.050676 0.005936 -0.000131 0.005177 -0.050521 8 H -0.050664 0.368953 -0.050515 0.005177 -0.000131 0.005938 9 H 0.006847 -0.036887 0.361975 -0.051167 0.005493 0.000279 10 H 0.000771 0.004049 -0.039200 0.359002 -0.030684 0.002018 11 H 0.004048 0.000771 0.002021 -0.030674 0.359028 -0.039146 12 H -0.036892 0.006847 0.000278 0.005494 -0.051179 0.361981 13 H -0.006294 0.002368 0.002071 -0.035452 0.363308 -0.033047 14 H 0.002361 -0.006279 -0.032998 0.363273 -0.035418 0.002075 15 C -0.036046 -0.021762 0.159140 -0.025202 -0.012969 -0.012614 16 C -0.021653 -0.036118 -0.012665 -0.012998 -0.025086 0.158975 17 C -0.000105 -0.000097 0.000365 -0.000034 -0.000033 0.000366 18 O 0.002947 0.003098 -0.033001 0.000867 0.000257 -0.000164 19 H 0.001386 0.000174 -0.034897 -0.002561 0.000140 0.002268 20 H 0.000162 0.001388 0.002271 0.000143 -0.002544 -0.034822 21 H -0.000758 -0.000765 0.001403 -0.000039 -0.000039 0.001399 22 O 0.003093 0.002963 -0.000169 0.000257 0.000863 -0.032938 23 H 0.000461 0.000462 -0.000134 0.000005 0.000005 -0.000134 7 8 9 10 11 12 1 C 0.368949 -0.050664 0.006847 0.000771 0.004048 -0.036892 2 C -0.050676 0.368953 -0.036887 0.004049 0.000771 0.006847 3 C 0.005936 -0.050515 0.361975 -0.039200 0.002021 0.000278 4 C -0.000131 0.005177 -0.051167 0.359002 -0.030674 0.005494 5 C 0.005177 -0.000131 0.005493 -0.030684 0.359028 -0.051179 6 C -0.050521 0.005938 0.000279 0.002018 -0.039146 0.361981 7 H 0.612724 -0.007235 -0.000140 0.000015 -0.000175 -0.007364 8 H -0.007235 0.612707 -0.007365 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007365 0.607353 -0.001357 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001357 0.627330 -0.012259 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012259 0.627246 -0.001372 12 H -0.007364 -0.000140 -0.000004 -0.000179 -0.001372 0.607349 13 H -0.000024 0.000005 -0.000119 0.004908 -0.042683 -0.000892 14 H 0.000006 -0.000024 -0.000904 -0.042675 0.004901 -0.000119 15 C 0.000524 0.000655 -0.014509 -0.006444 0.000639 0.001634 16 C 0.000659 0.000523 0.001641 0.000641 -0.006423 -0.014473 17 C -0.000234 -0.000234 -0.000118 -0.000011 -0.000011 -0.000118 18 O -0.000046 0.000097 0.001670 0.000187 -0.000005 -0.000020 19 H 0.000013 -0.000176 -0.000549 0.008656 -0.000585 -0.000062 20 H -0.000176 0.000013 -0.000062 -0.000588 0.008623 -0.000541 21 H 0.001126 0.001126 -0.000006 -0.000003 -0.000003 -0.000006 22 O 0.000093 -0.000046 -0.000020 -0.000005 0.000186 0.001668 23 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.006294 0.002361 -0.036046 -0.021653 -0.000105 0.002947 2 C 0.002368 -0.006279 -0.021762 -0.036118 -0.000097 0.003098 3 C 0.002071 -0.032998 0.159140 -0.012665 0.000365 -0.033001 4 C -0.035452 0.363273 -0.025202 -0.012998 -0.000034 0.000867 5 C 0.363308 -0.035418 -0.012969 -0.025086 -0.000033 0.000257 6 C -0.033047 0.002075 -0.012614 0.158975 0.000366 -0.000164 7 H -0.000024 0.000006 0.000524 0.000659 -0.000234 -0.000046 8 H 0.000005 -0.000024 0.000655 0.000523 -0.000234 0.000097 9 H -0.000119 -0.000904 -0.014509 0.001641 -0.000118 0.001670 10 H 0.004908 -0.042675 -0.006444 0.000641 -0.000011 0.000187 11 H -0.042683 0.004901 0.000639 -0.006423 -0.000011 -0.000005 12 H -0.000892 -0.000119 0.001634 -0.014473 -0.000118 -0.000020 13 H 0.608933 -0.011025 0.000493 0.002907 0.000001 -0.000001 14 H -0.011025 0.608890 0.002914 0.000494 0.000001 -0.000042 15 C 0.000493 0.002914 4.932102 0.471551 -0.053343 0.226552 16 C 0.002907 0.000494 0.471551 4.931909 -0.053334 -0.036296 17 C 0.000001 0.000001 -0.053343 -0.053334 4.669228 0.250663 18 O -0.000001 -0.000042 0.226552 -0.036296 0.250663 8.234671 19 H 0.000025 -0.000344 0.367970 -0.040667 0.005550 -0.034800 20 H -0.000344 0.000025 -0.040680 0.367992 0.005552 0.002058 21 H 0.000002 0.000002 0.003747 0.003755 0.361537 -0.044647 22 O -0.000042 -0.000001 -0.036298 0.226609 0.250617 -0.040869 23 H 0.000000 0.000000 0.004160 0.004155 0.355656 -0.037561 19 20 21 22 23 1 C 0.001386 0.000162 -0.000758 0.003093 0.000461 2 C 0.000174 0.001388 -0.000765 0.002963 0.000462 3 C -0.034897 0.002271 0.001403 -0.000169 -0.000134 4 C -0.002561 0.000143 -0.000039 0.000257 0.000005 5 C 0.000140 -0.002544 -0.000039 0.000863 0.000005 6 C 0.002268 -0.034822 0.001399 -0.032938 -0.000134 7 H 0.000013 -0.000176 0.001126 0.000093 -0.000005 8 H -0.000176 0.000013 0.001126 -0.000046 -0.000005 9 H -0.000549 -0.000062 -0.000006 -0.000020 0.000001 10 H 0.008656 -0.000588 -0.000003 -0.000005 0.000000 11 H -0.000585 0.008623 -0.000003 0.000186 0.000000 12 H -0.000062 -0.000541 -0.000006 0.001668 0.000001 13 H 0.000025 -0.000344 0.000002 -0.000042 0.000000 14 H -0.000344 0.000025 0.000002 -0.000001 0.000000 15 C 0.367970 -0.040680 0.003747 -0.036298 0.004160 16 C -0.040667 0.367992 0.003755 0.226609 0.004155 17 C 0.005550 0.005552 0.361537 0.250617 0.355656 18 O -0.034800 0.002058 -0.044647 -0.040869 -0.037561 19 H 0.562697 -0.001618 -0.000345 0.002058 0.000066 20 H -0.001618 0.562634 -0.000344 -0.034807 0.000066 21 H -0.000345 -0.000344 0.626050 -0.044649 -0.059682 22 O 0.002058 -0.034807 -0.044649 8.234530 -0.037551 23 H 0.000066 0.000066 -0.059682 -0.037551 0.620129 Mulliken charges: 1 1 C -0.105771 2 C -0.105816 3 C -0.157530 4 C -0.269623 5 C -0.269677 6 C -0.157562 7 H 0.121505 8 H 0.121501 9 H 0.128126 10 H 0.126002 11 H 0.126038 12 H 0.128109 13 H 0.144903 14 H 0.144889 15 C 0.087787 16 C 0.087904 17 C 0.208136 18 O -0.495617 19 H 0.165598 20 H 0.165600 21 H 0.151137 22 O -0.495543 23 H 0.149904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015734 2 C 0.015685 3 C -0.029404 4 C 0.001268 5 C 0.001263 6 C -0.029453 15 C 0.253385 16 C 0.253504 17 C 0.509178 18 O -0.495617 22 O -0.495543 APT charges: 1 1 C -0.497333 2 C -0.497473 3 C -0.482251 4 C -0.945663 5 C -0.946042 6 C -0.482049 7 H 0.489198 8 H 0.489209 9 H 0.466518 10 H 0.407480 11 H 0.407840 12 H 0.466493 13 H 0.558173 14 H 0.558243 15 C -0.353648 16 C -0.353662 17 C -0.524205 18 O -0.333059 19 H 0.483149 20 H 0.483109 21 H 0.304587 22 O -0.332901 23 H 0.634287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008135 2 C -0.008264 3 C -0.015734 4 C 0.020061 5 C 0.019971 6 C -0.015556 15 C 0.129501 16 C 0.129447 17 C 0.414669 18 O -0.333059 22 O -0.332901 Electronic spatial extent (au): = 1410.9255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4373 Y= 0.0002 Z= -0.6650 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6230 YY= -66.2822 ZZ= -62.7823 XY= 0.0037 XZ= -3.8737 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0605 YY= -1.7197 ZZ= 1.7802 XY= 0.0037 XZ= -3.8737 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3782 YYY= 0.0064 ZZZ= -3.1447 XYY= 4.3877 XXY= -0.0100 XXZ= 2.2987 XZZ= -9.8019 YZZ= -0.0063 YYZ= -2.9597 XYZ= 0.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7203 YYYY= -455.1827 ZZZZ= -374.2145 XXXY= 0.0444 XXXZ= -9.5820 YYYX= -0.0054 YYYZ= -0.0001 ZZZX= -10.5966 ZZZY= 0.0170 XXYY= -266.3870 XXZZ= -239.5959 YYZZ= -133.3057 XXYZ= -0.0029 YYXZ= -2.6249 ZZXY= -0.0037 N-N= 6.586001467498D+02 E-N=-2.482269130313D+03 KE= 4.957890589844D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.809 -0.027 173.593 16.425 0.015 165.684 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 -0.004958009 -0.015225733 0.013685842 2 6 -0.004989286 0.015231055 0.013679470 3 6 0.010995460 0.001639378 -0.018224728 4 6 -0.014025279 -0.008932194 -0.000113570 5 6 -0.014044798 0.008912911 -0.000108395 6 6 0.011016147 -0.001673045 -0.018230244 7 1 0.001470888 0.000389513 -0.000142828 8 1 0.001477826 -0.000388743 -0.000141692 9 1 -0.001647781 -0.000140760 0.003605775 10 1 0.000747704 -0.000226317 0.004965036 11 1 0.000761930 0.000224506 0.004955236 12 1 -0.001648739 0.000165696 0.003617112 13 1 0.005672614 -0.002513119 -0.003750735 14 1 0.005667563 0.002521448 -0.003747652 15 6 0.004300109 -0.014591779 0.020484280 16 6 0.004292781 0.014614813 0.020454253 17 6 -0.022884430 -0.000024532 -0.021284495 18 8 0.003984284 0.018082277 -0.000491267 19 1 0.000381598 0.003918996 -0.011769164 20 1 0.000379522 -0.003917605 -0.011780487 21 1 0.008493638 0.000000523 -0.002828005 22 8 0.003987246 -0.018074233 -0.000467924 23 1 0.000569011 0.000006944 0.007634181 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884430 RMS 0.009290790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480604 RMS 0.003589953 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 --- -0.04159 0.00021 0.00190 0.00240 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05196 0.05538 0.07206 0.07277 0.07504 Eigenvalues --- 0.07650 0.07882 0.08526 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19121 Eigenvalues --- 0.23562 0.25505 0.25894 0.26152 0.28653 Eigenvalues --- 0.29816 0.29994 0.30414 0.31512 0.31908 Eigenvalues --- 0.32176 0.32740 0.33970 0.35268 0.35276 Eigenvalues --- 0.35973 0.36063 0.37417 0.38793 0.39131 Eigenvalues --- 0.41544 0.41728 0.43883 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D66 D73 1 -0.55200 -0.55161 0.18641 -0.18639 -0.14244 D76 R17 D11 D5 D14 1 0.14234 0.13194 -0.12186 0.12184 -0.12041 RFO step: Lambda0=4.205148430D-03 Lambda=-1.19701905D-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)= 0.03928987 RMS(Int)= 0.00049498 Iteration 2 RMS(Cart)= 0.00048733 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01155 0.00000 0.00282 0.00253 2.66315 R2 2.62354 0.01189 0.00000 -0.00451 -0.00465 2.61889 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 2.62367 0.01189 0.00000 -0.00456 -0.00469 2.61898 R5 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85373 0.00361 0.00000 0.00561 0.00557 2.85930 R7 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R8 4.04661 0.00087 0.00000 0.18391 0.18403 4.23064 R9 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R10 2.08950 -0.00452 0.00000 -0.01019 -0.01019 2.07931 R11 2.10000 -0.00712 0.00000 -0.01743 -0.01743 2.08257 R12 2.85363 0.00361 0.00000 0.00566 0.00561 2.85925 R13 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R14 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R15 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R16 4.04918 0.00085 0.00000 0.18330 0.18342 4.23261 R17 2.64440 0.00245 0.00000 -0.02295 -0.02280 2.62161 R18 2.66734 -0.00893 0.00000 -0.03080 -0.03088 2.63646 R19 2.02817 0.00528 0.00000 0.00883 0.00883 2.03701 R20 2.02808 0.00530 0.00000 0.00888 0.00888 2.03696 R21 2.66716 -0.00894 0.00000 -0.03073 -0.03081 2.63635 R22 2.74585 -0.01548 0.00000 -0.04367 -0.04347 2.70238 R23 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R24 2.74593 -0.01548 0.00000 -0.04370 -0.04350 2.70243 R25 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 A1 2.06026 -0.00029 0.00000 0.00496 0.00480 2.06506 A2 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A3 2.10993 -0.00012 0.00000 -0.00752 -0.00760 2.10233 A4 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A5 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09468 A6 2.10989 -0.00011 0.00000 -0.00751 -0.00759 2.10230 A7 2.09456 0.00006 0.00000 0.00584 0.00599 2.10054 A8 2.09644 -0.00077 0.00000 -0.00751 -0.00765 2.08879 A9 1.70256 0.00252 0.00000 0.00313 0.00314 1.70571 A10 2.01595 -0.00079 0.00000 0.00431 0.00429 2.02025 A11 1.66226 0.00102 0.00000 -0.01264 -0.01281 1.64945 A12 1.71231 0.00002 0.00000 0.00307 0.00326 1.71557 A13 1.96887 -0.00151 0.00000 -0.00031 -0.00051 1.96835 A14 1.93884 -0.00148 0.00000 -0.00829 -0.00822 1.93062 A15 1.87882 0.00169 0.00000 0.00317 0.00323 1.88205 A16 1.92705 0.00171 0.00000 0.00921 0.00920 1.93625 A17 1.90613 0.00023 0.00000 -0.00333 -0.00319 1.90294 A18 1.83862 -0.00055 0.00000 -0.00062 -0.00065 1.83797 A19 1.96892 -0.00150 0.00000 -0.00031 -0.00051 1.96841 A20 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A21 1.90606 0.00023 0.00000 -0.00332 -0.00318 1.90288 A22 1.93893 -0.00148 0.00000 -0.00832 -0.00825 1.93068 A23 1.87873 0.00169 0.00000 0.00317 0.00323 1.88196 A24 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A25 2.09455 0.00006 0.00000 0.00580 0.00595 2.10050 A26 2.09667 -0.00076 0.00000 -0.00757 -0.00771 2.08895 A27 1.70192 0.00253 0.00000 0.00329 0.00330 1.70523 A28 2.01607 -0.00078 0.00000 0.00428 0.00427 2.02034 A29 1.66220 0.00102 0.00000 -0.01258 -0.01274 1.64945 A30 1.71221 0.00001 0.00000 0.00313 0.00332 1.71553 A31 1.88268 -0.00061 0.00000 -0.00886 -0.00864 1.87404 A32 1.77900 0.00557 0.00000 0.01668 0.01660 1.79559 A33 1.53311 0.00226 0.00000 0.00138 0.00054 1.53365 A34 1.90615 -0.00306 0.00000 -0.00135 -0.00143 1.90472 A35 2.29945 -0.00320 0.00000 -0.03813 -0.03821 2.26124 A36 1.94734 0.00302 0.00000 0.03834 0.03846 1.98580 A37 1.88241 -0.00062 0.00000 -0.00883 -0.00862 1.87379 A38 1.53251 0.00227 0.00000 0.00156 0.00073 1.53324 A39 1.77882 0.00557 0.00000 0.01670 0.01662 1.79544 A40 2.29976 -0.00319 0.00000 -0.03819 -0.03827 2.26148 A41 1.90626 -0.00306 0.00000 -0.00137 -0.00145 1.90481 A42 1.94751 0.00302 0.00000 0.03829 0.03841 1.98593 A43 1.89745 0.00171 0.00000 0.01533 0.01502 1.91247 A44 1.85877 0.00363 0.00000 0.01214 0.01204 1.87081 A45 1.88610 0.00077 0.00000 0.01881 0.01841 1.90452 A46 1.89736 0.00171 0.00000 0.01535 0.01505 1.91241 A47 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A48 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A49 1.86978 0.00119 0.00000 -0.00280 -0.00281 1.86697 A50 1.86979 0.00119 0.00000 -0.00282 -0.00282 1.86697 D1 0.00045 0.00000 0.00000 -0.00005 -0.00005 0.00039 D2 2.95192 -0.00155 0.00000 -0.02834 -0.02846 2.92346 D3 -2.95119 0.00154 0.00000 0.02819 0.02832 -2.92287 D4 0.00028 -0.00001 0.00000 -0.00009 -0.00009 0.00019 D5 0.61808 0.00355 0.00000 -0.01805 -0.01801 0.60006 D6 -2.95034 -0.00061 0.00000 -0.01030 -0.01025 -2.96060 D7 -1.13623 0.00078 0.00000 -0.00662 -0.00642 -1.14265 D8 -2.71495 0.00203 0.00000 -0.04589 -0.04590 -2.76085 D9 -0.00018 -0.00214 0.00000 -0.03814 -0.03814 -0.03832 D10 1.81393 -0.00074 0.00000 -0.03446 -0.03430 1.77962 D11 -0.61845 -0.00355 0.00000 0.01812 0.01808 -0.60037 D12 2.95090 0.00061 0.00000 0.01005 0.01000 2.96089 D13 1.13633 -0.00079 0.00000 0.00653 0.00633 1.14265 D14 2.71473 -0.00202 0.00000 0.04600 0.04601 2.76074 D15 0.00089 0.00213 0.00000 0.03793 0.03793 0.03882 D16 -1.81367 0.00074 0.00000 0.03441 0.03425 -1.77942 D17 0.58798 0.00301 0.00000 -0.01882 -0.01874 0.56924 D18 2.76243 0.00298 0.00000 -0.01330 -0.01334 2.74909 D19 -1.51616 0.00251 0.00000 -0.01662 -0.01663 -1.53279 D20 -2.96248 -0.00097 0.00000 -0.01393 -0.01381 -2.97629 D21 -0.78803 -0.00100 0.00000 -0.00841 -0.00841 -0.79644 D22 1.21656 -0.00147 0.00000 -0.01172 -0.01169 1.20487 D23 -1.18962 -0.00058 0.00000 -0.01605 -0.01585 -1.20547 D24 0.98483 -0.00061 0.00000 -0.01053 -0.01045 0.97438 D25 2.98942 -0.00108 0.00000 -0.01385 -0.01373 2.97569 D26 -0.99928 0.00062 0.00000 0.00373 0.00362 -0.99565 D27 1.00665 -0.00050 0.00000 0.00640 0.00616 1.01281 D28 2.95444 0.00331 0.00000 0.04663 0.04658 3.00102 D29 1.11695 0.00138 0.00000 0.00765 0.00766 1.12460 D30 3.12288 0.00025 0.00000 0.01032 0.01020 3.13307 D31 -1.21252 0.00406 0.00000 0.05055 0.05061 -1.16191 D32 -3.12886 0.00078 0.00000 0.01000 0.00998 -3.11887 D33 -1.12293 -0.00034 0.00000 0.01266 0.01252 -1.11040 D34 0.82486 0.00347 0.00000 0.05289 0.05294 0.87780 D35 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D36 2.18164 -0.00176 0.00000 -0.00409 -0.00416 2.17748 D37 -2.08778 -0.00132 0.00000 -0.00153 -0.00157 -2.08935 D38 -2.18035 0.00176 0.00000 0.00404 0.00412 -2.17623 D39 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D40 2.01452 0.00044 0.00000 0.00251 0.00254 2.01706 D41 2.08899 0.00132 0.00000 0.00153 0.00157 2.09056 D42 -2.01310 -0.00044 0.00000 -0.00256 -0.00259 -2.01569 D43 0.00067 0.00000 0.00000 0.00000 0.00000 0.00066 D44 -0.58867 -0.00301 0.00000 0.01880 0.01872 -0.56995 D45 2.96088 0.00097 0.00000 0.01422 0.01410 2.97498 D46 1.18814 0.00059 0.00000 0.01624 0.01604 1.20419 D47 -2.76332 -0.00298 0.00000 0.01334 0.01338 -2.74994 D48 0.78623 0.00101 0.00000 0.00877 0.00876 0.79499 D49 -0.98651 0.00062 0.00000 0.01079 0.01070 -0.97581 D50 1.51536 -0.00251 0.00000 0.01662 0.01662 1.53198 D51 -1.21828 0.00147 0.00000 0.01204 0.01201 -1.20627 D52 -2.99101 0.00109 0.00000 0.01406 0.01394 -2.97707 D53 0.99941 -0.00063 0.00000 -0.00386 -0.00375 0.99566 D54 -2.95429 -0.00331 0.00000 -0.04672 -0.04667 -3.00096 D55 -1.00646 0.00050 0.00000 -0.00652 -0.00628 -1.01274 D56 -1.11667 -0.00138 0.00000 -0.00778 -0.00779 -1.12446 D57 1.21281 -0.00406 0.00000 -0.05065 -0.05071 1.16210 D58 -3.12254 -0.00025 0.00000 -0.01044 -0.01032 -3.13286 D59 3.12904 -0.00079 0.00000 -0.01013 -0.01012 3.11892 D60 -0.82466 -0.00347 0.00000 -0.05300 -0.05304 -0.87770 D61 1.12317 0.00034 0.00000 -0.01279 -0.01265 1.11052 D62 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D63 -1.80677 -0.00093 0.00000 0.02746 0.02713 -1.77964 D64 1.91987 0.00472 0.00000 0.01446 0.01441 1.93428 D65 -1.92028 -0.00472 0.00000 -0.01430 -0.01425 -1.93452 D66 2.55619 -0.00565 0.00000 0.01309 0.01282 2.56901 D67 -0.00034 0.00000 0.00000 0.00009 0.00010 -0.00025 D68 1.80763 0.00093 0.00000 -0.02762 -0.02729 1.78034 D69 0.00091 0.00000 0.00000 -0.00023 -0.00022 0.00069 D70 -2.55562 0.00564 0.00000 -0.01323 -0.01295 -2.56857 D71 -1.89209 -0.00059 0.00000 -0.01094 -0.01102 -1.90311 D72 0.09651 0.00019 0.00000 -0.01352 -0.01342 0.08309 D73 2.77816 -0.00602 0.00000 -0.02795 -0.02804 2.75012 D74 1.89230 0.00058 0.00000 0.01082 0.01090 1.90319 D75 -0.09596 -0.00019 0.00000 0.01337 0.01327 -0.08269 D76 -2.77865 0.00602 0.00000 0.02801 0.02810 -2.75055 D77 1.88927 0.00395 0.00000 0.05222 0.05244 1.94170 D78 -0.15233 -0.00084 0.00000 0.02007 0.02007 -0.13226 D79 -2.17518 -0.00393 0.00000 -0.01705 -0.01732 -2.19250 D80 0.15213 0.00084 0.00000 -0.02001 -0.02002 0.13211 D81 -1.88953 -0.00396 0.00000 -0.05215 -0.05237 -1.94189 D82 2.17498 0.00393 0.00000 0.01710 0.01738 2.19236 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190670 0.001800 NO RMS Displacement 0.039246 0.001200 NO Predicted change in Energy=-4.011072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286974 1.368931 0.033076 2 6 0 -1.286550 -0.040349 0.033973 3 6 0 -1.661648 -0.698625 -1.126500 4 6 0 -2.727952 -0.113783 -2.026694 5 6 0 -2.728926 1.438652 -2.027217 6 6 0 -1.662908 2.025504 -1.128037 7 1 0 -0.810168 1.913367 0.844179 8 1 0 -0.809577 -0.583472 0.845852 9 1 0 -1.509758 -1.773604 -1.209668 10 1 0 -2.630009 -0.507290 -3.049566 11 1 0 -2.632197 1.831631 -3.050397 12 1 0 -1.511507 3.100406 -1.212886 13 1 0 -3.707457 1.797447 -1.669063 14 1 0 -3.706242 -0.473620 -1.668959 15 6 0 0.042536 -0.030948 -2.415689 16 6 0 0.042357 1.356346 -2.416834 17 6 0 1.811943 0.664006 -1.173783 18 8 0 1.159597 -0.487493 -1.715549 19 1 0 -0.309757 -0.718128 -3.167768 20 1 0 -0.310550 2.042382 -3.169636 21 1 0 1.709260 0.664811 -0.081774 22 8 0 1.159044 1.814435 -1.717221 23 1 0 2.863664 0.664027 -1.490529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409280 0.000000 3 C 2.399954 1.385902 0.000000 4 C 2.918477 2.515827 1.513074 0.000000 5 C 2.515729 2.918287 2.553101 1.552436 0.000000 6 C 1.385856 2.399929 2.724129 2.553126 1.513047 7 H 1.087034 2.168035 3.380990 4.003641 3.485957 8 H 2.168038 1.087029 2.151617 3.486014 4.003425 9 H 3.386675 2.144910 1.088838 2.215069 3.531762 10 H 3.850536 3.395753 2.161601 1.100322 2.200380 11 H 3.395809 3.850768 3.323483 2.200403 1.100312 12 H 2.144958 3.386681 3.802978 3.531719 2.215101 13 H 2.989923 3.484052 3.272626 2.177184 1.102057 14 H 3.484935 2.990420 2.127264 1.102046 2.177218 15 C 3.118285 2.787006 2.238760 2.798890 3.160954 16 C 2.787353 3.118206 2.965047 3.160397 2.799748 17 C 3.399517 3.399331 3.731599 4.684343 4.684861 18 O 3.534078 3.040460 2.889806 3.917845 4.350607 19 H 3.944131 3.415356 2.448421 2.741342 3.435832 20 H 3.415304 3.943787 3.676002 3.434996 2.741925 21 H 3.079998 3.079857 3.783309 4.906911 4.907246 22 O 3.040562 3.533813 3.823706 4.350005 3.918369 23 H 4.477282 4.477111 4.740019 5.670858 5.671432 6 7 8 9 10 6 C 0.000000 7 H 2.151598 0.000000 8 H 3.381001 2.496839 0.000000 9 H 3.803069 4.278021 2.476253 0.000000 10 H 3.323042 4.932814 4.300472 2.498748 0.000000 11 H 2.161614 4.300487 4.933094 4.200698 2.338921 12 H 1.088824 2.476379 4.278091 4.874012 4.199990 13 H 2.127181 3.837200 4.515670 4.218213 2.894562 14 H 3.273137 4.516725 3.837578 2.593346 1.750854 15 C 2.965735 3.890270 3.415996 2.626967 2.787687 16 C 2.239800 3.416325 3.890220 3.696336 3.318891 17 C 3.732340 3.536742 3.536594 4.120307 4.962000 18 O 3.824508 4.024464 3.232280 3.005903 4.017600 19 H 3.676825 4.823992 4.046863 2.527487 2.332809 20 H 2.448935 4.046847 4.823720 4.454360 3.448932 21 H 3.783869 2.960371 2.960277 4.192862 5.386174 22 O 2.890520 3.232391 4.024273 4.500460 4.639232 23 H 4.740767 4.528659 4.528535 5.014753 5.829496 11 12 13 14 15 11 H 0.000000 12 H 2.498437 0.000000 13 H 1.750838 2.593838 0.000000 14 H 2.894153 4.218830 2.271067 0.000000 15 C 3.320579 3.696913 4.238268 3.847973 0.000000 16 C 2.789362 2.627876 3.849005 4.237935 1.387295 17 C 4.963407 4.121031 5.656303 5.655949 2.270704 18 O 4.640890 4.501165 5.376925 4.866081 1.395154 19 H 3.450910 4.454994 4.485376 3.720528 1.077938 20 H 2.334240 2.527960 3.721651 4.484754 2.234234 21 H 5.387248 4.193432 5.757010 5.756981 2.951137 22 O 4.018851 3.006646 4.866769 5.376665 2.267132 23 H 5.831035 5.015491 6.670543 6.670063 3.049209 16 17 18 19 20 16 C 0.000000 17 C 2.270671 0.000000 18 O 2.267106 1.430040 0.000000 19 H 2.234129 3.223023 2.078733 0.000000 20 H 1.077914 3.223093 3.267410 2.760511 0.000000 21 H 2.951151 1.096827 2.073441 3.938567 3.938556 22 O 1.395096 1.430067 2.301929 3.267314 2.078743 23 H 3.049117 1.098382 2.068931 3.846307 3.846414 21 22 23 21 H 0.000000 22 O 2.073418 0.000000 23 H 1.821329 2.068951 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 0.700484 -0.705435 1.465230 2 6 0 0.700176 0.703845 1.465924 3 6 0 1.041820 1.361920 0.295052 4 6 0 2.081783 0.776869 -0.635317 5 6 0 2.082642 -0.775566 -0.635630 6 6 0 1.042862 -1.362209 0.293897 7 1 0 0.247145 -1.249716 2.289781 8 1 0 0.246761 1.247123 2.291088 9 1 0 0.887672 2.436896 0.216117 10 1 0 1.954518 1.170228 -1.655014 11 1 0 1.956532 -1.168693 -1.655548 12 1 0 0.889017 -2.437114 0.213597 13 1 0 3.071037 -1.134373 -0.305683 14 1 0 3.069970 1.136693 -0.305892 15 6 0 -0.698742 0.694163 -0.944540 16 6 0 -0.698686 -0.693131 -0.945477 17 6 0 -2.431783 -0.000482 0.347796 18 8 0 -1.795198 1.150891 -0.212665 19 1 0 -0.368160 1.381206 -1.706536 20 1 0 -0.367596 -1.379304 -1.708002 21 1 0 -2.297767 -0.001129 1.436405 22 8 0 -1.794840 -1.151038 -0.214000 23 1 0 -3.492169 -0.000479 0.061398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376659 1.0404217 0.9659449 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 653.9139471878 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000077 -0.013854 0.000028 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=164757679. 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) = -500.489120902 A.U. after 13 cycles NFock= 13 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 -0.002923440 -0.004699169 0.004929806 2 6 -0.002932407 0.004701186 0.004929219 3 6 0.004600383 0.000720321 -0.006786117 4 6 -0.004713903 -0.002882009 0.000215271 5 6 -0.004720570 0.002879156 0.000216307 6 6 0.004619145 -0.000738686 -0.006795594 7 1 0.000904547 0.000057263 -0.000292399 8 1 0.000907688 -0.000057233 -0.000293000 9 1 -0.000902890 -0.000167078 0.001922412 10 1 0.000424520 -0.000038467 0.001387158 11 1 0.000432399 0.000035400 0.001383646 12 1 -0.000906556 0.000175861 0.001931440 13 1 0.001480097 -0.000605625 -0.001112343 14 1 0.001479108 0.000609937 -0.001109827 15 6 0.000446221 -0.006623159 0.006953649 16 6 0.000428666 0.006636882 0.006945585 17 6 -0.005966586 -0.000007642 -0.006584247 18 8 0.001788160 0.004433536 -0.000192064 19 1 0.000166826 0.002435363 -0.004637795 20 1 0.000170331 -0.002437922 -0.004641577 21 1 0.002963692 0.000000037 -0.000671595 22 8 0.001786699 -0.004430380 -0.000190433 23 1 0.000467869 0.000002428 0.002492498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953649 RMS 0.003207549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884741 RMS 0.001174543 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07636 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19100 Eigenvalues --- 0.23560 0.25518 0.25893 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30415 0.31512 0.31908 Eigenvalues --- 0.32138 0.32741 0.33970 0.35268 0.35276 Eigenvalues --- 0.35973 0.36065 0.37512 0.38793 0.39129 Eigenvalues --- 0.41541 0.41744 0.43863 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D66 D73 1 -0.55914 -0.55879 0.17966 -0.17965 -0.14583 D76 R17 D11 D5 D14 1 0.14574 0.12718 -0.11964 0.11962 -0.11606 RFO step: Lambda0=5.887237506D-04 Lambda=-2.36972146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503826 RMS(Int)= 0.00048745 Iteration 2 RMS(Cart)= 0.00053653 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66663 R2 2.61889 0.00388 0.00000 -0.00444 -0.00449 2.61440 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 2.61898 0.00388 0.00000 -0.00455 -0.00460 2.61437 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85930 0.00122 0.00000 0.00294 0.00293 2.86223 R7 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R8 4.23064 0.00087 0.00000 0.11164 0.11168 4.34232 R9 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R10 2.07931 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R11 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R12 2.85925 0.00122 0.00000 0.00300 0.00299 2.86224 R13 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R15 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R16 4.23261 0.00086 0.00000 0.10965 0.10968 4.34229 R17 2.62161 0.00189 0.00000 -0.00997 -0.00990 2.61171 R18 2.63646 -0.00146 0.00000 -0.01147 -0.01148 2.62498 R19 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R20 2.03696 0.00163 0.00000 0.00463 0.00463 2.04159 R21 2.63635 -0.00147 0.00000 -0.01129 -0.01131 2.62504 R22 2.70238 -0.00359 0.00000 -0.01184 -0.01180 2.69058 R23 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R24 2.70243 -0.00359 0.00000 -0.01194 -0.01190 2.69054 R25 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07830 A1 2.06506 -0.00011 0.00000 0.00315 0.00309 2.06814 A2 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09118 A3 2.10233 -0.00008 0.00000 -0.00572 -0.00588 2.09645 A4 2.06504 -0.00011 0.00000 0.00321 0.00315 2.06819 A5 2.09468 0.00005 0.00000 -0.00333 -0.00352 2.09116 A6 2.10230 -0.00008 0.00000 -0.00572 -0.00589 2.09641 A7 2.10054 -0.00010 0.00000 0.00312 0.00318 2.10372 A8 2.08879 -0.00032 0.00000 -0.00962 -0.00972 2.07907 A9 1.70571 0.00112 0.00000 0.00218 0.00221 1.70792 A10 2.02025 -0.00020 0.00000 0.00412 0.00415 2.02440 A11 1.64945 0.00032 0.00000 -0.00917 -0.00925 1.64021 A12 1.71557 0.00007 0.00000 0.01318 0.01327 1.72884 A13 1.96835 -0.00044 0.00000 0.00029 0.00020 1.96856 A14 1.93062 -0.00058 0.00000 -0.00575 -0.00572 1.92489 A15 1.88205 0.00060 0.00000 0.00298 0.00300 1.88505 A16 1.93625 0.00055 0.00000 0.00182 0.00182 1.93807 A17 1.90294 0.00005 0.00000 0.00057 0.00061 1.90355 A18 1.83797 -0.00014 0.00000 0.00025 0.00024 1.83821 A19 1.96841 -0.00044 0.00000 0.00025 0.00016 1.96857 A20 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A21 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A22 1.93068 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A23 1.88196 0.00060 0.00000 0.00300 0.00303 1.88499 A24 1.83795 -0.00014 0.00000 0.00030 0.00029 1.83824 A25 2.10050 -0.00011 0.00000 0.00305 0.00311 2.10360 A26 2.08895 -0.00032 0.00000 -0.00976 -0.00987 2.07909 A27 1.70523 0.00112 0.00000 0.00266 0.00269 1.70792 A28 2.02034 -0.00020 0.00000 0.00403 0.00407 2.02441 A29 1.64945 0.00032 0.00000 -0.00900 -0.00908 1.64037 A30 1.71553 0.00006 0.00000 0.01327 0.01336 1.72890 A31 1.87404 -0.00033 0.00000 -0.00539 -0.00532 1.86872 A32 1.79559 0.00236 0.00000 0.01195 0.01195 1.80755 A33 1.53365 0.00095 0.00000 0.01013 0.00976 1.54342 A34 1.90472 -0.00104 0.00000 0.00234 0.00221 1.90693 A35 2.26124 -0.00151 0.00000 -0.03778 -0.03774 2.22350 A36 1.98580 0.00117 0.00000 0.02805 0.02800 2.01380 A37 1.87379 -0.00034 0.00000 -0.00505 -0.00497 1.86882 A38 1.53324 0.00095 0.00000 0.01070 0.01036 1.54359 A39 1.79544 0.00235 0.00000 0.01208 0.01208 1.80751 A40 2.26148 -0.00151 0.00000 -0.03809 -0.03806 2.22343 A41 1.90481 -0.00104 0.00000 0.00221 0.00208 1.90689 A42 1.98593 0.00117 0.00000 0.02791 0.02783 2.01376 A43 1.91247 0.00062 0.00000 0.00438 0.00442 1.91689 A44 1.87081 0.00096 0.00000 0.00813 0.00774 1.87855 A45 1.90452 0.00032 0.00000 0.00997 0.00992 1.91443 A46 1.91241 0.00062 0.00000 0.00447 0.00451 1.91692 A47 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A48 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A49 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A50 1.86697 0.00056 0.00000 -0.00232 -0.00276 1.86420 D1 0.00039 0.00000 0.00000 -0.00030 -0.00030 0.00010 D2 2.92346 -0.00073 0.00000 -0.03078 -0.03084 2.89261 D3 -2.92287 0.00073 0.00000 0.03035 0.03041 -2.89246 D4 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00006 D5 0.60006 0.00134 0.00000 -0.01174 -0.01173 0.58834 D6 -2.96060 -0.00040 0.00000 -0.01809 -0.01802 -2.97861 D7 -1.14265 0.00029 0.00000 -0.00346 -0.00338 -1.14603 D8 -2.76085 0.00062 0.00000 -0.04220 -0.04221 -2.80306 D9 -0.03832 -0.00112 0.00000 -0.04856 -0.04851 -0.08683 D10 1.77962 -0.00043 0.00000 -0.03393 -0.03387 1.74576 D11 -0.60037 -0.00134 0.00000 0.01216 0.01215 -0.58822 D12 2.96089 0.00040 0.00000 0.01766 0.01759 2.97849 D13 1.14265 -0.00029 0.00000 0.00341 0.00332 1.14598 D14 2.76074 -0.00062 0.00000 0.04246 0.04248 2.80322 D15 0.03882 0.00111 0.00000 0.04797 0.04792 0.08675 D16 -1.77942 0.00043 0.00000 0.03371 0.03365 -1.74577 D17 0.56924 0.00117 0.00000 -0.01223 -0.01221 0.55704 D18 2.74909 0.00111 0.00000 -0.01407 -0.01407 2.73502 D19 -1.53279 0.00098 0.00000 -0.01513 -0.01513 -1.54791 D20 -2.97629 -0.00053 0.00000 -0.02070 -0.02069 -2.99698 D21 -0.79644 -0.00059 0.00000 -0.02254 -0.02255 -0.81899 D22 1.20487 -0.00072 0.00000 -0.02360 -0.02361 1.18126 D23 -1.20547 -0.00032 0.00000 -0.00980 -0.00974 -1.21521 D24 0.97438 -0.00038 0.00000 -0.01164 -0.01161 0.96277 D25 2.97569 -0.00051 0.00000 -0.01270 -0.01266 2.96302 D26 -0.99565 0.00027 0.00000 0.00261 0.00258 -0.99308 D27 1.01281 0.00004 0.00000 0.00849 0.00831 1.02113 D28 3.00102 0.00161 0.00000 0.04041 0.04041 3.04142 D29 1.12460 0.00043 0.00000 0.00429 0.00430 1.12891 D30 3.13307 0.00019 0.00000 0.01017 0.01004 -3.14007 D31 -1.16191 0.00176 0.00000 0.04209 0.04213 -1.11978 D32 -3.11887 0.00030 0.00000 0.00878 0.00876 -3.11011 D33 -1.11040 0.00007 0.00000 0.01466 0.01450 -1.09591 D34 0.87780 0.00164 0.00000 0.04658 0.04659 0.92439 D35 0.00055 0.00000 0.00000 -0.00004 -0.00004 0.00051 D36 2.17748 -0.00067 0.00000 -0.00614 -0.00616 2.17132 D37 -2.08935 -0.00050 0.00000 -0.00440 -0.00440 -2.09376 D38 -2.17623 0.00067 0.00000 0.00594 0.00596 -2.17027 D39 0.00070 0.00000 0.00000 -0.00016 -0.00016 0.00055 D40 2.01706 0.00017 0.00000 0.00158 0.00160 2.01865 D41 2.09056 0.00050 0.00000 0.00427 0.00428 2.09484 D42 -2.01569 -0.00017 0.00000 -0.00182 -0.00184 -2.01753 D43 0.00066 0.00000 0.00000 -0.00008 -0.00008 0.00058 D44 -0.56995 -0.00117 0.00000 0.01217 0.01215 -0.55780 D45 2.97498 0.00053 0.00000 0.02146 0.02146 2.99644 D46 1.20419 0.00033 0.00000 0.01039 0.01034 1.21452 D47 -2.74994 -0.00111 0.00000 0.01413 0.01413 -2.73582 D48 0.79499 0.00059 0.00000 0.02342 0.02344 0.81843 D49 -0.97581 0.00039 0.00000 0.01235 0.01232 -0.96349 D50 1.53198 -0.00098 0.00000 0.01513 0.01512 1.54710 D51 -1.20627 0.00072 0.00000 0.02442 0.02443 -1.18184 D52 -2.97707 0.00052 0.00000 0.01335 0.01331 -2.96376 D53 0.99566 -0.00028 0.00000 -0.00287 -0.00283 0.99283 D54 -3.00096 -0.00161 0.00000 -0.04070 -0.04069 -3.04166 D55 -1.01274 -0.00004 0.00000 -0.00880 -0.00862 -1.02136 D56 -1.12446 -0.00043 0.00000 -0.00459 -0.00460 -1.12907 D57 1.16210 -0.00176 0.00000 -0.04243 -0.04247 1.11963 D58 -3.13286 -0.00020 0.00000 -0.01052 -0.01040 3.13992 D59 3.11892 -0.00031 0.00000 -0.00904 -0.00902 3.10990 D60 -0.87770 -0.00164 0.00000 -0.04688 -0.04689 -0.92459 D61 1.11052 -0.00007 0.00000 -0.01497 -0.01482 1.09570 D62 0.00001 0.00000 0.00000 0.00014 0.00014 0.00014 D63 -1.77964 -0.00027 0.00000 0.00872 0.00868 -1.77096 D64 1.93428 0.00207 0.00000 0.01267 0.01263 1.94691 D65 -1.93452 -0.00207 0.00000 -0.01214 -0.01210 -1.94663 D66 2.56901 -0.00234 0.00000 -0.00356 -0.00356 2.56545 D67 -0.00025 0.00000 0.00000 0.00039 0.00039 0.00014 D68 1.78034 0.00027 0.00000 -0.00943 -0.00937 1.77096 D69 0.00069 0.00000 0.00000 -0.00085 -0.00083 -0.00015 D70 -2.56857 0.00234 0.00000 0.00310 0.00312 -2.56545 D71 -1.90311 -0.00032 0.00000 -0.03281 -0.03278 -1.93588 D72 0.08309 0.00001 0.00000 -0.03223 -0.03212 0.05097 D73 2.75012 -0.00276 0.00000 -0.05677 -0.05702 2.69310 D74 1.90319 0.00032 0.00000 0.03258 0.03255 1.93574 D75 -0.08269 -0.00001 0.00000 0.03161 0.03150 -0.05119 D76 -2.75055 0.00275 0.00000 0.05720 0.05748 -2.69307 D77 1.94170 0.00147 0.00000 0.06300 0.06298 2.00469 D78 -0.13226 -0.00015 0.00000 0.05057 0.05056 -0.08169 D79 -2.19250 -0.00124 0.00000 0.02887 0.02883 -2.16367 D80 0.13211 0.00015 0.00000 -0.05033 -0.05033 0.08178 D81 -1.94189 -0.00147 0.00000 -0.06270 -0.06269 -2.00458 D82 2.19236 0.00124 0.00000 -0.02863 -0.02860 2.16376 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217360 0.001800 NO RMS Displacement 0.035014 0.001200 NO Predicted change in Energy=-9.755370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336127 1.369662 0.057051 2 6 0 -1.335844 -0.041457 0.057955 3 6 0 -1.695287 -0.702370 -1.103067 4 6 0 -2.740068 -0.116520 -2.030053 5 6 0 -2.740717 1.441327 -2.030750 6 6 0 -1.695958 2.028899 -1.104819 7 1 0 -0.843585 1.910971 0.861381 8 1 0 -0.843125 -0.581524 0.863014 9 1 0 -1.552816 -1.780031 -1.165132 10 1 0 -2.611370 -0.511284 -3.046830 11 1 0 -2.612903 1.835287 -3.047946 12 1 0 -1.554053 3.106551 -1.168293 13 1 0 -3.725912 1.799948 -1.702144 14 1 0 -3.725155 -0.475676 -1.701699 15 6 0 0.071734 -0.028210 -2.408166 16 6 0 0.071265 1.353845 -2.409157 17 6 0 1.856722 0.664267 -1.210245 18 8 0 1.183693 -0.485503 -1.712489 19 1 0 -0.290430 -0.685027 -3.185726 20 1 0 -0.291253 2.009244 -3.187755 21 1 0 1.824281 0.665089 -0.113518 22 8 0 1.183054 1.812856 -1.714269 23 1 0 2.900071 0.664292 -1.558029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411119 0.000000 3 C 2.401705 1.383466 0.000000 4 C 2.921608 2.517391 1.514626 0.000000 5 C 2.517325 2.921473 2.559093 1.557847 0.000000 6 C 1.383479 2.401687 2.731270 2.559111 1.514632 7 H 1.087456 2.167900 3.378462 4.008461 3.490573 8 H 2.167891 1.087457 2.146220 3.490624 4.008323 9 H 3.385446 2.136740 1.088807 2.219217 3.540840 10 H 3.846853 3.389305 2.157298 1.098288 2.204958 11 H 3.389391 3.847034 3.326301 2.204956 1.098284 12 H 2.136760 3.385448 3.812097 3.540827 2.219229 13 H 2.998498 3.493014 3.277793 2.179969 1.098727 14 H 3.493698 2.998955 2.128406 1.098728 2.179975 15 C 3.164398 2.839579 2.297856 2.838486 3.195601 16 C 2.839574 3.164406 3.009086 3.195198 2.838677 17 C 3.506837 3.506973 3.807355 4.734152 4.734290 18 O 3.594774 3.111225 2.950755 3.953846 4.383487 19 H 3.978797 3.468218 2.512248 2.767581 3.443727 20 H 3.468370 3.978842 3.697308 3.443232 2.767863 21 H 3.242483 3.242685 3.903398 5.011717 5.011740 22 O 3.111313 3.595011 3.871018 4.383276 3.954008 23 H 4.588181 4.588297 4.815815 5.713462 5.713645 6 7 8 9 10 6 C 0.000000 7 H 2.146251 0.000000 8 H 3.378461 2.492495 0.000000 9 H 3.812095 4.270042 2.460377 0.000000 10 H 3.325945 4.926103 4.291678 2.504204 0.000000 11 H 2.157317 4.291743 4.926327 4.211804 2.346572 12 H 1.088807 2.460438 4.270073 4.886583 4.211360 13 H 2.128363 3.858990 4.534524 4.222200 2.896926 14 H 3.278231 4.535296 3.859410 2.590039 1.746757 15 C 3.009177 3.910009 3.441474 2.693172 2.800053 16 C 2.297840 3.441476 3.910098 3.742515 3.328943 17 C 3.807213 3.624577 3.624855 4.195423 4.971801 18 O 3.870901 4.059280 3.278784 3.076343 4.022889 19 H 3.697441 4.839861 4.087600 2.622108 2.331574 20 H 2.512410 4.087815 4.839976 4.476734 3.428683 21 H 3.903171 3.101638 3.102050 4.299918 5.446391 22 O 2.950732 3.278851 4.059661 4.549217 4.644890 23 H 4.815707 4.628468 4.628718 5.094830 5.828764 11 12 13 14 15 11 H 0.000000 12 H 2.504071 0.000000 13 H 1.746775 2.590209 0.000000 14 H 2.896556 4.222624 2.275624 0.000000 15 C 3.330048 3.742620 4.273494 3.887890 0.000000 16 C 2.800820 2.693210 3.888114 4.273224 1.382056 17 C 4.972523 4.195224 5.718177 5.718247 2.258478 18 O 4.645822 4.549095 5.415498 4.908870 1.389078 19 H 3.429992 4.476924 4.492065 3.747465 1.080356 20 H 2.332352 2.622399 3.748030 4.491644 2.211501 21 H 5.446911 4.299585 5.883561 5.883868 2.969427 22 O 4.023492 3.076280 4.908999 5.415538 2.259657 23 H 5.829576 5.094678 6.724146 6.724119 3.033444 16 17 18 19 20 16 C 0.000000 17 C 2.258488 0.000000 18 O 2.259656 1.423794 0.000000 19 H 2.211534 3.214558 2.093627 0.000000 20 H 1.080362 3.214546 3.252021 2.694271 0.000000 21 H 2.969412 1.097207 2.071454 3.966519 3.966506 22 O 1.389113 1.423772 2.298360 3.252039 2.093636 23 H 3.033487 1.099787 2.071676 3.827447 3.827459 21 22 23 21 H 0.000000 22 O 2.071459 0.000000 23 H 1.801093 2.071655 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 0.771867 -0.705591 1.471764 2 6 0 0.771974 0.705528 1.471790 3 6 0 1.079831 1.365623 0.295577 4 6 0 2.082407 0.778911 -0.676381 5 6 0 2.082638 -0.778936 -0.676124 6 6 0 1.079748 -1.365647 0.295520 7 1 0 0.315281 -1.246267 2.297452 8 1 0 0.315511 1.246229 2.297531 9 1 0 0.935019 2.443284 0.239200 10 1 0 1.908921 1.173081 -1.686712 11 1 0 1.909822 -1.173491 -1.686415 12 1 0 0.934906 -2.443300 0.239071 13 1 0 3.081326 -1.137625 -0.391227 14 1 0 3.081152 1.137999 -0.392184 15 6 0 -0.743400 0.691141 -0.929593 16 6 0 -0.743317 -0.690915 -0.929732 17 6 0 -2.473779 -0.000103 0.346609 18 8 0 -1.823359 1.149171 -0.185662 19 1 0 -0.415849 1.347376 -1.722837 20 1 0 -0.415784 -1.346895 -1.723201 21 1 0 -2.392819 -0.000255 1.440825 22 8 0 -1.823368 -1.149189 -0.186018 23 1 0 -3.531500 -0.000057 0.045353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282325 1.0116428 0.9431730 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 650.1552575419 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000244 -0.008542 0.000080 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=164757679. 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) = -500.490149780 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000394575 -0.000456730 0.000588150 2 6 -0.000391067 0.000460547 0.000600105 3 6 0.000533497 -0.000000070 -0.000936747 4 6 -0.000504581 -0.000108937 0.000202597 5 6 -0.000497285 0.000110033 0.000201253 6 6 0.000534133 -0.000008059 -0.000925983 7 1 -0.000031136 -0.000000594 0.000053046 8 1 -0.000031435 0.000000588 0.000052480 9 1 -0.000221750 -0.000046628 0.000261472 10 1 0.000089911 0.000018391 0.000022532 11 1 0.000091069 -0.000020241 0.000022638 12 1 -0.000218317 0.000045936 0.000260243 13 1 -0.000050397 0.000022383 -0.000075183 14 1 -0.000049484 -0.000020889 -0.000074437 15 6 -0.000670862 -0.001223032 0.000493905 16 6 -0.000658656 0.001227883 0.000479802 17 6 0.000491209 -0.000002669 0.000082656 18 8 0.000629437 0.000158574 0.000095169 19 1 0.000241516 0.000254911 -0.000526566 20 1 0.000239134 -0.000254921 -0.000522264 21 1 0.000191349 -0.000000220 -0.000208354 22 8 0.000614978 -0.000155902 0.000094008 23 1 0.000063313 -0.000000352 -0.000240519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227883 RMS 0.000399574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850710 RMS 0.000235298 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 0.00021 0.00190 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02529 0.02842 0.03203 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05463 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07930 0.08524 0.09197 0.09511 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19022 Eigenvalues --- 0.23549 0.25512 0.25892 0.26126 0.28658 Eigenvalues --- 0.29808 0.29980 0.30415 0.31512 0.31906 Eigenvalues --- 0.32085 0.32739 0.33968 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37503 0.38793 0.39114 Eigenvalues --- 0.41536 0.41739 0.43848 Eigenvectors required to have negative eigenvalues: R16 R8 D66 D70 D76 1 -0.56204 -0.56199 -0.17472 0.17464 0.15441 D73 R17 D5 D11 D17 1 -0.15434 0.12448 0.11768 -0.11760 0.11197 RFO step: Lambda0=7.247675569D-06 Lambda=-1.89320185D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02398748 RMS(Int)= 0.00047623 Iteration 2 RMS(Cart)= 0.00057087 RMS(Int)= 0.00011925 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R2 2.61440 0.00050 0.00000 -0.00044 -0.00047 2.61393 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61437 0.00051 0.00000 -0.00027 -0.00029 2.61408 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.86223 0.00019 0.00000 0.00069 0.00072 2.86295 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34232 0.00051 0.00000 0.01995 0.01995 4.36226 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R11 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R12 2.86224 0.00018 0.00000 0.00058 0.00060 2.86284 R13 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R16 4.34229 0.00050 0.00000 0.02266 0.02265 4.36494 R17 2.61171 0.00085 0.00000 0.00049 0.00048 2.61219 R18 2.62498 0.00072 0.00000 0.00094 0.00095 2.62593 R19 2.04158 0.00014 0.00000 0.00092 0.00092 2.04249 R20 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R21 2.62504 0.00071 0.00000 0.00056 0.00056 2.62560 R22 2.69058 0.00007 0.00000 -0.00013 -0.00015 2.69043 R23 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R24 2.69054 0.00008 0.00000 0.00009 0.00007 2.69061 R25 2.07830 0.00014 0.00000 0.00206 0.00206 2.08035 A1 2.06814 0.00000 0.00000 0.00075 0.00077 2.06892 A2 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09068 A3 2.09645 0.00003 0.00000 0.00030 0.00029 2.09673 A4 2.06819 -0.00001 0.00000 0.00054 0.00056 2.06875 A5 2.09116 -0.00003 0.00000 -0.00043 -0.00044 2.09072 A6 2.09641 0.00003 0.00000 0.00041 0.00040 2.09681 A7 2.10372 -0.00013 0.00000 0.00001 0.00000 2.10372 A8 2.07907 -0.00001 0.00000 -0.00179 -0.00182 2.07725 A9 1.70792 0.00034 0.00000 0.00006 0.00009 1.70801 A10 2.02440 0.00000 0.00000 -0.00027 -0.00024 2.02416 A11 1.64021 -0.00002 0.00000 -0.00063 -0.00067 1.63954 A12 1.72884 -0.00001 0.00000 0.00568 0.00569 1.73453 A13 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A14 1.92489 -0.00007 0.00000 -0.00134 -0.00133 1.92356 A15 1.88505 0.00007 0.00000 0.00073 0.00073 1.88579 A16 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93700 A17 1.90355 -0.00002 0.00000 0.00128 0.00128 1.90483 A18 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A19 1.96857 0.00000 0.00000 0.00042 0.00040 1.96898 A20 1.93807 0.00002 0.00000 -0.00103 -0.00102 1.93705 A21 1.90354 -0.00002 0.00000 0.00125 0.00124 1.90478 A22 1.92491 -0.00007 0.00000 -0.00138 -0.00138 1.92353 A23 1.88499 0.00006 0.00000 0.00091 0.00091 1.88590 A24 1.83824 0.00000 0.00000 -0.00009 -0.00009 1.83815 A25 2.10360 -0.00012 0.00000 0.00046 0.00045 2.10405 A26 2.07909 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A27 1.70792 0.00034 0.00000 -0.00056 -0.00052 1.70739 A28 2.02441 0.00000 0.00000 -0.00021 -0.00017 2.02424 A29 1.64037 -0.00002 0.00000 -0.00137 -0.00142 1.63895 A30 1.72890 -0.00002 0.00000 0.00569 0.00570 1.73459 A31 1.86872 -0.00012 0.00000 -0.00077 -0.00077 1.86795 A32 1.80755 0.00078 0.00000 0.00152 0.00165 1.80919 A33 1.54342 0.00000 0.00000 0.00419 0.00416 1.54758 A34 1.90693 -0.00029 0.00000 0.00017 -0.00005 1.90688 A35 2.22350 -0.00006 0.00000 -0.00628 -0.00622 2.21728 A36 2.01380 0.00005 0.00000 0.00344 0.00354 2.01734 A37 1.86882 -0.00012 0.00000 -0.00154 -0.00153 1.86729 A38 1.54359 -0.00001 0.00000 0.00315 0.00311 1.54671 A39 1.80751 0.00078 0.00000 0.00149 0.00161 1.80913 A40 2.22343 -0.00006 0.00000 -0.00574 -0.00567 2.21775 A41 1.90689 -0.00029 0.00000 0.00041 0.00020 1.90709 A42 2.01376 0.00004 0.00000 0.00372 0.00383 2.01759 A43 1.91689 0.00009 0.00000 -0.00170 -0.00154 1.91535 A44 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A45 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91553 A46 1.91692 0.00009 0.00000 -0.00191 -0.00174 1.91518 A47 1.92212 0.00001 0.00000 0.00023 0.00022 1.92234 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A49 1.86420 0.00037 0.00000 0.00224 0.00143 1.86563 A50 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 D1 0.00010 0.00000 0.00000 0.00011 0.00011 0.00021 D2 2.89261 -0.00002 0.00000 0.00251 0.00249 2.89510 D3 -2.89246 0.00002 0.00000 -0.00244 -0.00242 -2.89488 D4 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D5 0.58834 0.00023 0.00000 -0.00305 -0.00304 0.58530 D6 -2.97861 -0.00011 0.00000 -0.00705 -0.00703 -2.98565 D7 -1.14603 0.00008 0.00000 -0.00118 -0.00114 -1.14717 D8 -2.80306 0.00020 0.00000 -0.00060 -0.00061 -2.80368 D9 -0.08683 -0.00014 0.00000 -0.00461 -0.00460 -0.09143 D10 1.74576 0.00005 0.00000 0.00126 0.00129 1.74704 D11 -0.58822 -0.00023 0.00000 0.00212 0.00211 -0.58611 D12 2.97849 0.00011 0.00000 0.00764 0.00762 2.98611 D13 1.14598 -0.00008 0.00000 0.00142 0.00138 1.14736 D14 2.80322 -0.00020 0.00000 -0.00016 -0.00015 2.80307 D15 0.08675 0.00014 0.00000 0.00536 0.00536 0.09210 D16 -1.74577 -0.00005 0.00000 -0.00086 -0.00088 -1.74665 D17 0.55704 0.00022 0.00000 -0.00129 -0.00130 0.55573 D18 2.73502 0.00020 0.00000 -0.00341 -0.00341 2.73161 D19 -1.54791 0.00020 0.00000 -0.00367 -0.00367 -1.55158 D20 -2.99698 -0.00011 0.00000 -0.00701 -0.00702 -3.00400 D21 -0.81899 -0.00014 0.00000 -0.00913 -0.00913 -0.82812 D22 1.18126 -0.00013 0.00000 -0.00939 -0.00939 1.17187 D23 -1.21521 -0.00014 0.00000 -0.00099 -0.00100 -1.21621 D24 0.96277 -0.00016 0.00000 -0.00310 -0.00311 0.95966 D25 2.96302 -0.00016 0.00000 -0.00336 -0.00337 2.95966 D26 -0.99308 0.00011 0.00000 0.00064 0.00068 -0.99240 D27 1.02113 0.00009 0.00000 0.00120 0.00105 1.02218 D28 3.04142 0.00020 0.00000 0.00594 0.00592 3.04735 D29 1.12891 0.00003 0.00000 0.00053 0.00055 1.12946 D30 -3.14007 0.00001 0.00000 0.00109 0.00093 -3.13914 D31 -1.11978 0.00012 0.00000 0.00583 0.00580 -1.11397 D32 -3.11011 0.00003 0.00000 0.00102 0.00108 -3.10903 D33 -1.09591 0.00001 0.00000 0.00158 0.00146 -1.09445 D34 0.92439 0.00012 0.00000 0.00633 0.00633 0.93072 D35 0.00051 0.00000 0.00000 -0.00150 -0.00150 -0.00099 D36 2.17132 -0.00007 0.00000 -0.00381 -0.00381 2.16752 D37 -2.09376 -0.00007 0.00000 -0.00376 -0.00376 -2.09752 D38 -2.17027 0.00007 0.00000 0.00077 0.00076 -2.16950 D39 0.00055 0.00000 0.00000 -0.00154 -0.00154 -0.00100 D40 2.01865 0.00000 0.00000 -0.00150 -0.00150 2.01716 D41 2.09484 0.00007 0.00000 0.00058 0.00057 2.09542 D42 -2.01753 0.00000 0.00000 -0.00173 -0.00173 -2.01926 D43 0.00058 0.00000 0.00000 -0.00169 -0.00169 -0.00110 D44 -0.55780 -0.00022 0.00000 0.00375 0.00375 -0.55405 D45 2.99644 0.00011 0.00000 0.00800 0.00801 3.00445 D46 1.21452 0.00014 0.00000 0.00233 0.00235 1.21687 D47 -2.73582 -0.00020 0.00000 0.00586 0.00586 -2.72996 D48 0.81843 0.00014 0.00000 0.01011 0.01011 0.82854 D49 -0.96349 0.00017 0.00000 0.00444 0.00445 -0.95904 D50 1.54710 -0.00020 0.00000 0.00619 0.00619 1.55329 D51 -1.18184 0.00013 0.00000 0.01044 0.01044 -1.17140 D52 -2.96376 0.00016 0.00000 0.00478 0.00478 -2.95897 D53 0.99283 -0.00011 0.00000 0.00027 0.00023 0.99307 D54 -3.04166 -0.00020 0.00000 -0.00501 -0.00499 -3.04665 D55 -1.02136 -0.00009 0.00000 -0.00023 -0.00009 -1.02145 D56 -1.12907 -0.00003 0.00000 0.00018 0.00015 -1.12892 D57 1.11963 -0.00012 0.00000 -0.00510 -0.00507 1.11456 D58 3.13992 -0.00001 0.00000 -0.00033 -0.00017 3.13975 D59 3.10990 -0.00003 0.00000 -0.00022 -0.00028 3.10962 D60 -0.92459 -0.00012 0.00000 -0.00550 -0.00550 -0.93009 D61 1.09570 -0.00001 0.00000 -0.00073 -0.00060 1.09510 D62 0.00014 0.00000 0.00000 -0.00054 -0.00054 -0.00039 D63 -1.77096 0.00014 0.00000 -0.00078 -0.00077 -1.77174 D64 1.94691 0.00071 0.00000 0.00062 0.00066 1.94758 D65 -1.94663 -0.00071 0.00000 -0.00199 -0.00204 -1.94866 D66 2.56545 -0.00058 0.00000 -0.00224 -0.00228 2.56317 D67 0.00014 0.00000 0.00000 -0.00084 -0.00084 -0.00070 D68 1.77096 -0.00013 0.00000 0.00150 0.00149 1.77245 D69 -0.00015 0.00000 0.00000 0.00125 0.00125 0.00110 D70 -2.56545 0.00058 0.00000 0.00265 0.00269 -2.56277 D71 -1.93588 -0.00018 0.00000 -0.04129 -0.04127 -1.97716 D72 0.05097 -0.00006 0.00000 -0.04136 -0.04136 0.00961 D73 2.69310 -0.00058 0.00000 -0.04780 -0.04786 2.64525 D74 1.93574 0.00018 0.00000 0.04183 0.04182 1.97756 D75 -0.05119 0.00006 0.00000 0.04269 0.04269 -0.00850 D76 -2.69307 0.00058 0.00000 0.04722 0.04727 -2.64580 D77 2.00469 0.00016 0.00000 0.06465 0.06455 2.06924 D78 -0.08169 0.00009 0.00000 0.06701 0.06700 -0.01469 D79 -2.16367 0.00022 0.00000 0.06445 0.06454 -2.09913 D80 0.08178 -0.00009 0.00000 -0.06751 -0.06750 0.01428 D81 -2.00458 -0.00016 0.00000 -0.06528 -0.06518 -2.06977 D82 2.16376 -0.00022 0.00000 -0.06494 -0.06504 2.09872 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179091 0.001800 NO RMS Displacement 0.023945 0.001200 NO Predicted change in Energy=-9.480521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359513 1.369977 0.065315 2 6 0 -1.358683 -0.041513 0.066154 3 6 0 -1.708369 -0.703116 -1.097266 4 6 0 -2.744258 -0.116810 -2.034510 5 6 0 -2.744733 1.441415 -2.035864 6 6 0 -1.710169 2.029953 -1.098645 7 1 0 -0.875487 1.910969 0.875023 8 1 0 -0.874044 -0.581012 0.876483 9 1 0 -1.570778 -1.781821 -1.153217 10 1 0 -2.603531 -0.510930 -3.049968 11 1 0 -2.603236 1.833903 -3.051856 12 1 0 -1.573427 3.108690 -1.155965 13 1 0 -3.733819 1.801588 -1.720671 14 1 0 -3.732750 -0.477078 -1.717607 15 6 0 0.078445 -0.028145 -2.393596 16 6 0 0.078529 1.354167 -2.394475 17 6 0 1.887771 0.663782 -1.229454 18 8 0 1.185796 -0.486039 -1.690006 19 1 0 -0.277666 -0.679704 -3.179009 20 1 0 -0.278232 2.005160 -3.180022 21 1 0 1.919053 0.664279 -0.132849 22 8 0 1.185228 1.813040 -1.690833 23 1 0 2.910092 0.663878 -1.637849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411491 0.000000 3 C 2.402293 1.383310 0.000000 4 C 2.921869 2.517594 1.515007 0.000000 5 C 2.517716 2.922104 2.560084 1.558226 0.000000 6 C 1.383232 2.402347 2.733070 2.560034 1.514952 7 H 1.087464 2.167932 3.378913 4.008687 3.491106 8 H 2.167956 1.087459 2.146320 3.490997 4.008921 9 H 3.385748 2.135538 1.088883 2.219458 3.542102 10 H 3.845827 3.388247 2.156686 1.098312 2.204540 11 H 3.388042 3.845528 3.325309 2.204578 1.098321 12 H 2.135511 3.385774 3.814646 3.542109 2.219456 13 H 3.002227 3.497290 3.280949 2.181279 1.098800 14 H 3.496095 3.001286 2.129327 1.098788 2.181302 15 C 3.173123 2.848839 2.308411 2.846833 3.202797 16 C 2.849348 3.173042 3.017975 3.203354 2.847283 17 C 3.566510 3.565881 3.849430 4.765830 4.766036 18 O 3.606182 3.123472 2.962204 3.962365 4.391327 19 H 3.987133 3.479508 2.526087 2.776834 3.448528 20 H 3.479201 3.986716 3.703772 3.449092 2.776784 21 H 3.359505 3.358764 3.994754 5.096360 5.096695 22 O 3.123471 3.605254 3.880241 4.391275 3.962543 23 H 4.650685 4.650123 4.846760 5.721756 5.721890 6 7 8 9 10 6 C 0.000000 7 H 2.146209 0.000000 8 H 3.378960 2.491982 0.000000 9 H 3.814712 4.270115 2.459077 0.000000 10 H 3.325935 4.925168 4.291043 2.505874 0.000000 11 H 2.156627 4.290854 4.924811 4.212394 2.344834 12 H 1.088879 2.458977 4.270115 4.890513 4.213076 13 H 2.129373 3.862596 4.538756 4.223929 2.896950 14 H 3.280115 4.537449 3.861645 2.587472 1.746844 15 C 3.018576 3.918420 3.450552 2.708109 2.803017 16 C 2.309827 3.451057 3.918096 3.754378 3.331922 17 C 3.850806 3.690514 3.689458 4.236549 4.986584 18 O 3.881563 4.071106 3.292237 3.092878 4.026055 19 H 3.704352 4.848108 4.100295 2.643981 2.335548 20 H 2.526497 4.099874 4.847526 4.485514 3.428504 21 H 3.996132 3.221722 3.220386 4.382177 5.508581 22 O 2.963286 3.292378 4.069791 4.561538 4.647880 23 H 4.848063 4.711727 4.710764 5.127817 5.811566 11 12 13 14 15 11 H 0.000000 12 H 2.505991 0.000000 13 H 1.746801 2.587412 0.000000 14 H 2.897698 4.223251 2.278669 0.000000 15 C 3.330457 3.755016 4.281834 3.896628 0.000000 16 C 2.802527 2.709467 3.897203 4.282226 1.382313 17 C 4.985928 4.238262 5.756576 5.755876 2.260011 18 O 4.646884 4.562958 5.425568 4.918632 1.389580 19 H 3.426757 4.485937 4.497617 3.756908 1.080842 20 H 2.334823 2.644260 3.756624 4.498206 2.209075 21 H 5.508150 4.383985 5.980770 5.979718 2.996375 22 O 4.025579 3.094345 4.919151 5.425115 2.260267 23 H 5.810780 5.129450 6.741127 6.740585 3.011357 16 17 18 19 20 16 C 0.000000 17 C 2.259925 0.000000 18 O 2.260238 1.423715 0.000000 19 H 2.208846 3.208557 2.096750 0.000000 20 H 1.080812 3.208673 3.251092 2.684864 0.000000 21 H 2.996403 1.097052 2.070177 3.988854 3.988896 22 O 1.389410 1.423808 2.299079 3.250923 2.096738 23 H 3.011101 1.100875 2.073216 3.787108 3.787182 21 22 23 21 H 0.000000 22 O 2.070136 0.000000 23 H 1.801995 2.073291 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 0.795783 -0.706483 1.471878 2 6 0 0.795075 0.705008 1.472541 3 6 0 1.091214 1.366416 0.294242 4 6 0 2.083110 0.779902 -0.689318 5 6 0 2.083430 -0.778323 -0.690458 6 6 0 1.092787 -1.366654 0.293195 7 1 0 0.349272 -1.247322 2.302961 8 1 0 0.348044 1.244659 2.304109 9 1 0 0.951271 2.445121 0.244481 10 1 0 1.896102 1.173881 -1.697335 11 1 0 1.895582 -1.170952 -1.698854 12 1 0 0.953502 -2.445390 0.242353 13 1 0 3.085878 -1.138515 -0.420786 14 1 0 3.085085 1.140152 -0.418021 15 6 0 -0.753070 0.691370 -0.918891 16 6 0 -0.753276 -0.690942 -0.919557 17 6 0 -2.507289 -0.000265 0.326904 18 8 0 -1.827049 1.149441 -0.165451 19 1 0 -0.433222 1.342789 -1.719871 20 1 0 -0.432861 -1.342075 -1.720503 21 1 0 -2.488374 -0.000597 1.423793 22 8 0 -1.826656 -1.149638 -0.165956 23 1 0 -3.547222 -0.000354 -0.034297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294492 1.0021150 0.9342598 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 648.8465254934 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000217 -0.002195 -0.000089 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=164757679. 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) = -500.490277421 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000114728 0.000062622 -0.000087576 2 6 -0.000113514 -0.000071588 -0.000110825 3 6 -0.000066569 -0.000018232 0.000105107 4 6 0.000080152 0.000077933 -0.000037336 5 6 0.000058964 -0.000082178 -0.000035175 6 6 -0.000040734 0.000029077 0.000076666 7 1 0.000004023 0.000016249 -0.000026326 8 1 0.000008098 -0.000015551 -0.000027527 9 1 0.000007128 0.000013886 -0.000037247 10 1 -0.000024812 0.000015345 0.000009170 11 1 -0.000024618 -0.000015528 0.000010354 12 1 -0.000001998 -0.000011623 -0.000031592 13 1 0.000043107 -0.000015115 0.000015961 14 1 0.000040766 0.000015354 0.000016941 15 6 0.000123873 0.000199059 -0.000108048 16 6 0.000062736 -0.000200703 -0.000069193 17 6 0.000011250 0.000009676 0.000306339 18 8 -0.000076060 0.000155099 0.000190161 19 1 -0.000053553 -0.000073273 0.000110468 20 1 -0.000044365 0.000071277 0.000099638 21 1 0.000162703 -0.000000583 -0.000376496 22 8 -0.000033863 -0.000161982 0.000187551 23 1 -0.000007986 0.000000780 -0.000181014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376496 RMS 0.000100186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371308 RMS 0.000069700 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 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09514 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.18999 Eigenvalues --- 0.23518 0.25512 0.25892 0.26096 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31512 0.31905 Eigenvalues --- 0.32074 0.32721 0.33949 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37481 0.38793 0.39111 Eigenvalues --- 0.41534 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D66 D70 D73 1 -0.56183 -0.56171 -0.17451 0.17441 -0.15278 D76 R17 D5 D11 D17 1 0.15276 0.12458 0.11765 -0.11760 0.11193 RFO step: Lambda0=2.268017520D-07 Lambda=-1.58145988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03989908 RMS(Int)= 0.00179249 Iteration 2 RMS(Cart)= 0.00216275 RMS(Int)= 0.00050847 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00050847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R2 2.61393 -0.00014 0.00000 0.00071 0.00063 2.61456 R3 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R4 2.61408 -0.00016 0.00000 -0.00071 -0.00078 2.61329 R5 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R6 2.86295 -0.00006 0.00000 -0.00063 -0.00052 2.86243 R7 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R8 4.36226 0.00002 0.00000 0.00939 0.00935 4.37161 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94402 R10 2.07551 -0.00002 0.00000 0.00016 0.00016 2.07567 R11 2.07641 -0.00004 0.00000 -0.00007 -0.00007 2.07634 R12 2.86284 -0.00005 0.00000 0.00035 0.00047 2.86332 R13 2.07553 -0.00002 0.00000 0.00001 0.00001 2.07553 R14 2.07643 -0.00004 0.00000 -0.00028 -0.00028 2.07615 R15 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05781 R16 4.36494 0.00002 0.00000 -0.01554 -0.01557 4.34937 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61218 R18 2.62593 0.00004 0.00000 -0.00151 -0.00152 2.62440 R19 2.04249 -0.00002 0.00000 0.00029 0.00029 2.04278 R20 2.04244 -0.00001 0.00000 0.00083 0.00083 2.04327 R21 2.62560 0.00006 0.00000 0.00159 0.00168 2.62728 R22 2.69043 -0.00011 0.00000 -0.00186 -0.00198 2.68846 R23 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R24 2.69061 -0.00012 0.00000 -0.00362 -0.00368 2.68693 R25 2.08035 0.00006 0.00000 0.00405 0.00405 2.08440 A1 2.06892 0.00000 0.00000 -0.00096 -0.00088 2.06804 A2 2.09068 0.00002 0.00000 0.00068 0.00063 2.09130 A3 2.09673 -0.00003 0.00000 0.00075 0.00071 2.09745 A4 2.06875 0.00001 0.00000 0.00064 0.00072 2.06947 A5 2.09072 0.00002 0.00000 0.00027 0.00021 2.09093 A6 2.09681 -0.00003 0.00000 0.00004 0.00000 2.09681 A7 2.10372 -0.00002 0.00000 0.00228 0.00223 2.10595 A8 2.07725 0.00002 0.00000 0.00028 0.00017 2.07742 A9 1.70801 0.00006 0.00000 -0.00593 -0.00580 1.70221 A10 2.02416 0.00000 0.00000 -0.00055 -0.00040 2.02376 A11 1.63954 -0.00007 0.00000 -0.00052 -0.00069 1.63885 A12 1.73453 0.00000 0.00000 0.00185 0.00189 1.73641 A13 1.96898 0.00002 0.00000 0.00000 -0.00006 1.96892 A14 1.92356 0.00002 0.00000 -0.00034 -0.00032 1.92324 A15 1.88579 -0.00003 0.00000 0.00058 0.00060 1.88639 A16 1.93700 -0.00001 0.00000 0.00014 0.00019 1.93719 A17 1.90483 0.00000 0.00000 0.00010 0.00009 1.90492 A18 1.83824 0.00001 0.00000 -0.00051 -0.00052 1.83772 A19 1.96898 0.00001 0.00000 0.00002 -0.00004 1.96894 A20 1.93705 -0.00001 0.00000 -0.00027 -0.00023 1.93682 A21 1.90478 0.00000 0.00000 0.00053 0.00052 1.90530 A22 1.92353 0.00002 0.00000 -0.00010 -0.00008 1.92345 A23 1.88590 -0.00002 0.00000 -0.00050 -0.00048 1.88542 A24 1.83815 0.00001 0.00000 0.00035 0.00034 1.83849 A25 2.10405 -0.00002 0.00000 -0.00088 -0.00093 2.10312 A26 2.07732 0.00002 0.00000 -0.00047 -0.00058 2.07674 A27 1.70739 0.00006 0.00000 -0.00009 0.00004 1.70743 A28 2.02424 0.00000 0.00000 -0.00129 -0.00115 2.02309 A29 1.63895 -0.00007 0.00000 0.00493 0.00477 1.64372 A30 1.73459 0.00000 0.00000 0.00156 0.00159 1.73618 A31 1.86795 0.00000 0.00000 -0.00306 -0.00302 1.86493 A32 1.80919 0.00017 0.00000 -0.00723 -0.00670 1.80249 A33 1.54758 -0.00014 0.00000 -0.00520 -0.00530 1.54228 A34 1.90688 -0.00005 0.00000 0.00031 -0.00065 1.90623 A35 2.21728 0.00009 0.00000 0.00310 0.00332 2.22060 A36 2.01734 -0.00004 0.00000 0.00533 0.00579 2.02313 A37 1.86729 0.00000 0.00000 0.00326 0.00326 1.87055 A38 1.54671 -0.00014 0.00000 0.00330 0.00319 1.54990 A39 1.80913 0.00018 0.00000 -0.00661 -0.00605 1.80307 A40 2.21775 0.00008 0.00000 -0.00142 -0.00119 2.21657 A41 1.90709 -0.00006 0.00000 -0.00177 -0.00264 1.90445 A42 2.01759 -0.00004 0.00000 0.00289 0.00337 2.02096 A43 1.91535 0.00006 0.00000 -0.00287 -0.00214 1.91321 A44 1.87945 -0.00010 0.00000 0.00052 -0.00223 1.87722 A45 1.91553 -0.00001 0.00000 0.00207 0.00271 1.91824 A46 1.91518 0.00006 0.00000 -0.00116 -0.00044 1.91474 A47 1.92234 0.00000 0.00000 -0.00066 -0.00070 1.92164 A48 1.91552 -0.00001 0.00000 0.00213 0.00277 1.91829 A49 1.86563 0.00011 0.00000 0.00152 -0.00209 1.86354 A50 1.86560 0.00010 0.00000 0.00183 -0.00156 1.86404 D1 0.00021 0.00000 0.00000 -0.00207 -0.00207 -0.00186 D2 2.89510 -0.00002 0.00000 0.00219 0.00214 2.89724 D3 -2.89488 0.00002 0.00000 -0.00430 -0.00425 -2.89914 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D5 0.58530 0.00000 0.00000 0.00292 0.00293 0.58823 D6 -2.98565 0.00000 0.00000 -0.00431 -0.00425 -2.98990 D7 -1.14717 0.00004 0.00000 -0.00266 -0.00252 -1.14969 D8 -2.80368 -0.00002 0.00000 0.00515 0.00511 -2.79857 D9 -0.09143 -0.00001 0.00000 -0.00209 -0.00208 -0.09351 D10 1.74704 0.00003 0.00000 -0.00044 -0.00035 1.74669 D11 -0.58611 0.00000 0.00000 0.00494 0.00494 -0.58117 D12 2.98611 0.00000 0.00000 -0.00017 -0.00024 2.98587 D13 1.14736 -0.00004 0.00000 0.00119 0.00104 1.14839 D14 2.80307 0.00002 0.00000 0.00063 0.00068 2.80375 D15 0.09210 0.00001 0.00000 -0.00448 -0.00449 0.08761 D16 -1.74665 -0.00003 0.00000 -0.00312 -0.00322 -1.74987 D17 0.55573 0.00000 0.00000 -0.00893 -0.00896 0.54678 D18 2.73161 0.00001 0.00000 -0.00899 -0.00900 2.72261 D19 -1.55158 0.00001 0.00000 -0.00946 -0.00945 -1.56104 D20 -3.00400 0.00001 0.00000 -0.00379 -0.00383 -3.00783 D21 -0.82812 0.00002 0.00000 -0.00386 -0.00387 -0.83199 D22 1.17187 0.00002 0.00000 -0.00432 -0.00432 1.16755 D23 -1.21621 -0.00003 0.00000 -0.00207 -0.00213 -1.21834 D24 0.95966 -0.00002 0.00000 -0.00213 -0.00217 0.95750 D25 2.95966 -0.00002 0.00000 -0.00260 -0.00262 2.95703 D26 -0.99240 0.00003 0.00000 -0.00477 -0.00460 -0.99700 D27 1.02218 0.00005 0.00000 -0.00898 -0.00958 1.01260 D28 3.04735 -0.00001 0.00000 -0.00549 -0.00555 3.04180 D29 1.12946 0.00001 0.00000 -0.00353 -0.00341 1.12605 D30 -3.13914 0.00003 0.00000 -0.00774 -0.00839 3.13566 D31 -1.11397 -0.00003 0.00000 -0.00425 -0.00436 -1.11833 D32 -3.10903 0.00000 0.00000 -0.00391 -0.00367 -3.11270 D33 -1.09445 0.00002 0.00000 -0.00812 -0.00865 -1.10310 D34 0.93072 -0.00004 0.00000 -0.00462 -0.00462 0.92610 D35 -0.00099 0.00000 0.00000 0.00945 0.00945 0.00846 D36 2.16752 0.00003 0.00000 0.00913 0.00914 2.17666 D37 -2.09752 0.00003 0.00000 0.00971 0.00973 -2.08779 D38 -2.16950 -0.00003 0.00000 0.00978 0.00977 -2.15974 D39 -0.00100 0.00000 0.00000 0.00946 0.00946 0.00847 D40 2.01716 0.00000 0.00000 0.01004 0.01005 2.02720 D41 2.09542 -0.00002 0.00000 0.01026 0.01024 2.10566 D42 -2.01926 0.00000 0.00000 0.00994 0.00993 -2.00933 D43 -0.00110 0.00000 0.00000 0.01052 0.01052 0.00941 D44 -0.55405 0.00000 0.00000 -0.00715 -0.00712 -0.56117 D45 3.00445 -0.00001 0.00000 -0.00032 -0.00028 3.00417 D46 1.21687 0.00002 0.00000 -0.00438 -0.00432 1.21255 D47 -2.72996 -0.00001 0.00000 -0.00674 -0.00674 -2.73669 D48 0.82854 -0.00002 0.00000 0.00010 0.00011 0.82864 D49 -0.95904 0.00002 0.00000 -0.00397 -0.00393 -0.96297 D50 1.55329 -0.00001 0.00000 -0.00682 -0.00683 1.54646 D51 -1.17140 -0.00002 0.00000 0.00002 0.00002 -1.17139 D52 -2.95897 0.00001 0.00000 -0.00405 -0.00402 -2.96300 D53 0.99307 -0.00003 0.00000 -0.00174 -0.00190 0.99116 D54 -3.04665 0.00001 0.00000 -0.00134 -0.00127 -3.04791 D55 -1.02145 -0.00005 0.00000 0.00190 0.00247 -1.01898 D56 -1.12892 -0.00001 0.00000 -0.00183 -0.00193 -1.13085 D57 1.11456 0.00003 0.00000 -0.00143 -0.00130 1.11326 D58 3.13975 -0.00002 0.00000 0.00181 0.00244 -3.14099 D59 3.10962 0.00000 0.00000 -0.00185 -0.00208 3.10754 D60 -0.93009 0.00004 0.00000 -0.00145 -0.00145 -0.93154 D61 1.09510 -0.00001 0.00000 0.00179 0.00229 1.09739 D62 -0.00039 0.00000 0.00000 0.00380 0.00380 0.00341 D63 -1.77174 0.00014 0.00000 -0.00266 -0.00264 -1.77437 D64 1.94758 0.00018 0.00000 -0.00305 -0.00282 1.94475 D65 -1.94866 -0.00017 0.00000 0.01356 0.01334 -1.93533 D66 2.56317 -0.00003 0.00000 0.00709 0.00690 2.57008 D67 -0.00070 0.00001 0.00000 0.00670 0.00672 0.00602 D68 1.77245 -0.00015 0.00000 -0.00425 -0.00427 1.76818 D69 0.00110 -0.00001 0.00000 -0.01071 -0.01071 -0.00960 D70 -2.56277 0.00003 0.00000 -0.01110 -0.01089 -2.57366 D71 -1.97716 -0.00013 0.00000 -0.08535 -0.08516 -2.06232 D72 0.00961 -0.00007 0.00000 -0.09225 -0.09212 -0.08252 D73 2.64525 -0.00005 0.00000 -0.07729 -0.07734 2.56791 D74 1.97756 0.00013 0.00000 0.08139 0.08123 2.05879 D75 -0.00850 0.00006 0.00000 0.08165 0.08156 0.07306 D76 -2.64580 0.00005 0.00000 0.08268 0.08279 -2.56301 D77 2.06924 0.00016 0.00000 0.13839 0.13796 2.20720 D78 -0.01469 0.00011 0.00000 0.14111 0.14101 0.12632 D79 -2.09913 0.00019 0.00000 0.13706 0.13745 -1.96169 D80 0.01428 -0.00010 0.00000 -0.13713 -0.13703 -0.12275 D81 -2.06977 -0.00016 0.00000 -0.13332 -0.13289 -2.20266 D82 2.09872 -0.00019 0.00000 -0.13312 -0.13351 1.96522 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.303296 0.001800 NO RMS Displacement 0.039783 0.001200 NO Predicted change in Energy=-9.143371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386980 1.368464 0.071995 2 6 0 -1.389997 -0.042828 0.073236 3 6 0 -1.728065 -0.704513 -1.093075 4 6 0 -2.746537 -0.116200 -2.047547 5 6 0 -2.746972 1.441709 -2.045347 6 6 0 -1.720473 2.028112 -1.097576 7 1 0 -0.914407 1.908885 0.888539 8 1 0 -0.919586 -0.583504 0.890924 9 1 0 -1.592420 -1.783611 -1.146676 10 1 0 -2.587011 -0.508229 -3.061125 11 1 0 -2.596236 1.836277 -3.059205 12 1 0 -1.583846 3.107064 -1.152296 13 1 0 -3.738381 1.801688 -1.737840 14 1 0 -3.740813 -0.477227 -1.750338 15 6 0 0.084805 -0.028784 -2.361347 16 6 0 0.080227 1.353512 -2.362370 17 6 0 1.924604 0.667682 -1.255415 18 8 0 1.173671 -0.481793 -1.627967 19 1 0 -0.260613 -0.684548 -3.148246 20 1 0 -0.263054 2.002502 -3.156140 21 1 0 2.079550 0.670235 -0.170721 22 8 0 1.172337 1.812988 -1.634975 23 1 0 2.896415 0.666752 -1.777175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411296 0.000000 3 C 2.402282 1.382895 0.000000 4 C 2.923197 2.518592 1.514733 0.000000 5 C 2.517554 2.921237 2.559544 1.557911 0.000000 6 C 1.383564 2.401834 2.732639 2.559946 1.515202 7 H 1.087256 2.167969 3.379154 4.009772 3.490592 8 H 2.167782 1.087304 2.145817 3.491523 4.007806 9 H 3.385696 2.135295 1.088909 2.218966 3.541650 10 H 3.844280 3.387279 2.156279 1.098396 2.204461 11 H 3.389036 3.846848 3.327913 2.204135 1.098324 12 H 2.135504 3.385458 3.814765 3.541576 2.218966 13 H 2.998712 3.492441 3.276910 2.181277 1.098652 14 H 3.502570 3.006736 2.129509 1.098752 2.181069 15 C 3.168534 2.846477 2.313357 2.850020 3.206426 16 C 2.842367 3.169148 3.019354 3.201525 2.846284 17 C 3.635890 3.640977 3.905286 4.802239 4.800701 18 O 3.587514 3.107921 2.959017 3.959512 4.386970 19 H 3.981647 3.473509 2.525380 2.777477 3.452439 20 H 3.476503 3.985254 3.705459 3.447545 2.778165 21 H 3.544469 3.550454 4.151939 5.237563 5.234950 22 O 3.108287 3.595496 3.878633 4.387431 3.958186 23 H 4.717976 4.722377 4.871773 5.703422 5.702656 6 7 8 9 10 6 C 0.000000 7 H 2.146767 0.000000 8 H 3.378770 2.492396 0.000000 9 H 3.814189 4.270401 2.458612 0.000000 10 H 3.322565 4.923402 4.290065 2.506177 0.000000 11 H 2.156792 4.291678 4.926460 4.215329 2.344525 12 H 1.088944 2.459429 4.270396 4.890686 4.209550 13 H 2.129122 3.858003 4.532676 4.220070 2.900423 14 H 3.283990 4.543762 3.866120 2.585853 1.746533 15 C 3.014459 3.913406 3.448736 2.714393 2.803241 16 C 2.301588 3.444727 3.916066 3.757286 3.326935 17 C 3.893875 3.767905 3.776460 4.288370 4.999803 18 O 3.867429 4.050705 3.276718 3.094775 4.024596 19 H 3.700670 4.842414 4.093818 2.643470 2.334697 20 H 2.522382 4.097860 4.847390 4.487740 3.422510 21 H 4.140418 3.408821 3.419614 4.522965 5.614268 22 O 2.950157 3.275945 4.061955 4.562657 4.642698 23 H 4.861153 4.813656 4.821177 5.152809 5.753005 11 12 13 14 15 11 H 0.000000 12 H 2.505221 0.000000 13 H 1.746911 2.586289 0.000000 14 H 2.894043 4.225790 2.278950 0.000000 15 C 3.339676 3.752298 4.284407 3.899972 0.000000 16 C 2.807507 2.703398 3.895210 4.280950 1.382304 17 C 5.005723 4.274393 5.795524 5.801095 2.256770 18 O 4.651246 4.550830 5.417990 4.916009 1.388774 19 H 3.437676 4.484538 4.501720 3.756184 1.080995 20 H 2.341103 2.641957 3.758962 4.496681 2.208807 21 H 5.618360 4.508003 6.130609 6.139094 3.044089 22 O 4.028785 3.082881 4.911808 5.421939 2.258863 23 H 5.760260 5.139877 6.731281 6.735146 2.954687 16 17 18 19 20 16 C 0.000000 17 C 2.257751 0.000000 18 O 2.259051 1.422669 0.000000 19 H 2.210761 3.191631 2.099888 0.000000 20 H 1.081250 3.190666 3.251341 2.687063 0.000000 21 H 3.044254 1.095708 2.066724 4.022121 4.021873 22 O 1.390297 1.421863 2.294791 3.252848 2.100050 23 H 2.957196 1.103019 2.075876 3.697657 3.697029 21 22 23 21 H 0.000000 22 O 2.067114 0.000000 23 H 1.802214 2.075216 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 0.807937 -0.699538 1.473352 2 6 0 0.813716 0.711735 1.467798 3 6 0 1.106289 1.367276 0.285824 4 6 0 2.084766 0.772384 -0.705692 5 6 0 2.082292 -0.785495 -0.696143 6 6 0 1.093267 -1.365318 0.294551 7 1 0 0.367254 -1.235160 2.310629 8 1 0 0.377318 1.257197 2.301019 9 1 0 0.970692 2.446397 0.232569 10 1 0 1.885714 1.160033 -1.713948 11 1 0 1.890497 -1.184453 -1.701311 12 1 0 0.952492 -2.444223 0.250422 13 1 0 3.084478 -1.146133 -0.426698 14 1 0 3.090793 1.132689 -0.450059 15 6 0 -0.756998 0.689486 -0.905975 16 6 0 -0.755123 -0.692806 -0.900642 17 6 0 -2.552580 0.002053 0.275690 18 8 0 -1.814887 1.148197 -0.131928 19 1 0 -0.441965 1.340855 -1.709108 20 1 0 -0.445010 -1.346202 -1.704387 21 1 0 -2.664164 0.004870 1.365698 22 8 0 -1.818248 -1.146589 -0.128132 23 1 0 -3.544416 0.002610 -0.206920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401009 0.9974762 0.9283645 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 648.5653919262 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002173 -0.000520 0.000837 Ang= 0.27 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=164757679. 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) = -500.490424274 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000086613 0.000220576 -0.000243563 2 6 -0.000128401 -0.000151291 -0.000030045 3 6 0.000095832 -0.000098230 0.000021638 4 6 0.000114700 0.000090413 -0.000061918 5 6 0.000301314 -0.000058092 -0.000074991 6 6 -0.000132014 0.000006482 0.000258989 7 1 0.000151333 -0.000007413 -0.000066786 8 1 0.000119030 0.000001373 -0.000057836 9 1 -0.000008113 0.000002568 0.000014749 10 1 0.000009142 0.000023156 0.000010606 11 1 0.000006425 -0.000020536 0.000001008 12 1 0.000079524 -0.000022660 -0.000039680 13 1 -0.000004180 0.000021672 0.000036790 14 1 0.000016508 -0.000025080 0.000030897 15 6 -0.000435462 -0.000042618 -0.000447793 16 6 0.000180183 0.000057058 -0.000740652 17 6 0.000050485 -0.000113611 0.000173221 18 8 0.000416138 -0.000426689 0.000784549 19 1 -0.000154202 0.000029064 0.000037060 20 1 -0.000239331 -0.000003527 0.000128410 21 1 -0.000090749 0.000016727 -0.000220566 22 8 -0.000035494 0.000520438 0.000802181 23 1 -0.000226055 -0.000019780 -0.000316267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802181 RMS 0.000230299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575003 RMS 0.000111075 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 -0.00016 0.00029 0.00193 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05472 0.07200 0.07203 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09509 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12666 0.14568 0.18628 0.18990 Eigenvalues --- 0.23389 0.25509 0.25891 0.25957 0.28657 Eigenvalues --- 0.29605 0.29902 0.30413 0.31510 0.31904 Eigenvalues --- 0.32030 0.32719 0.33947 0.35267 0.35274 Eigenvalues --- 0.35973 0.36063 0.37396 0.38792 0.39098 Eigenvalues --- 0.41531 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D66 D76 1 -0.56180 -0.56155 0.17493 -0.17475 0.15263 D73 R17 D11 D5 D17 1 -0.15222 0.12434 -0.11772 0.11762 0.11206 RFO step: Lambda0=2.926970839D-09 Lambda=-5.13574491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06099335 RMS(Int)= 0.02640369 Iteration 2 RMS(Cart)= 0.03547397 RMS(Int)= 0.00361002 Iteration 3 RMS(Cart)= 0.00176320 RMS(Int)= 0.00324438 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00324438 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00324438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00020 0.00000 -0.00038 -0.00110 2.66586 R2 2.61456 -0.00023 0.00000 -0.00588 -0.00620 2.60835 R3 2.05462 0.00001 0.00000 -0.00042 -0.00042 2.05420 R4 2.61329 -0.00008 0.00000 0.00365 0.00329 2.61658 R5 2.05471 0.00001 0.00000 -0.00113 -0.00113 2.05358 R6 2.86243 -0.00006 0.00000 0.00241 0.00317 2.86560 R7 2.05774 0.00000 0.00000 0.00043 0.00043 2.05817 R8 4.37161 -0.00028 0.00000 -0.09579 -0.09602 4.27559 R9 2.94402 0.00001 0.00000 -0.00044 0.00142 2.94544 R10 2.07567 -0.00002 0.00000 -0.00011 -0.00011 2.07556 R11 2.07634 0.00000 0.00000 -0.00065 -0.00065 2.07569 R12 2.86332 -0.00013 0.00000 -0.00387 -0.00318 2.86014 R13 2.07553 -0.00001 0.00000 0.00043 0.00043 2.07596 R14 2.07615 0.00002 0.00000 0.00087 0.00087 2.07702 R15 2.05781 -0.00001 0.00000 -0.00018 -0.00018 2.05763 R16 4.34937 -0.00028 0.00000 0.05811 0.05766 4.40704 R17 2.61218 0.00021 0.00000 0.00164 0.00128 2.61346 R18 2.62440 0.00058 0.00000 0.01703 0.01801 2.64241 R19 2.04278 0.00000 0.00000 0.00289 0.00289 2.04567 R20 2.04327 -0.00002 0.00000 -0.00055 -0.00055 2.04272 R21 2.62728 0.00032 0.00000 -0.00378 -0.00423 2.62304 R22 2.68846 -0.00001 0.00000 -0.01056 -0.01061 2.67784 R23 2.07059 -0.00023 0.00000 -0.00666 -0.00666 2.06393 R24 2.68693 0.00015 0.00000 0.00147 0.00026 2.68719 R25 2.08440 -0.00005 0.00000 0.00861 0.00861 2.09301 A1 2.06804 0.00004 0.00000 0.00472 0.00527 2.07330 A2 2.09130 -0.00001 0.00000 -0.00179 -0.00215 2.08916 A3 2.09745 -0.00004 0.00000 -0.00186 -0.00212 2.09532 A4 2.06947 -0.00001 0.00000 -0.00488 -0.00440 2.06506 A5 2.09093 0.00002 0.00000 0.00082 0.00049 2.09142 A6 2.09681 -0.00002 0.00000 0.00167 0.00142 2.09823 A7 2.10595 -0.00002 0.00000 -0.00498 -0.00558 2.10037 A8 2.07742 0.00001 0.00000 -0.00347 -0.00410 2.07333 A9 1.70221 -0.00004 0.00000 0.00692 0.00766 1.70987 A10 2.02376 0.00004 0.00000 -0.00325 -0.00247 2.02129 A11 1.63885 -0.00005 0.00000 0.01964 0.01870 1.65755 A12 1.73641 0.00002 0.00000 0.00186 0.00208 1.73849 A13 1.96892 0.00001 0.00000 -0.00034 -0.00070 1.96822 A14 1.92324 0.00000 0.00000 -0.00126 -0.00114 1.92210 A15 1.88639 -0.00003 0.00000 -0.00137 -0.00127 1.88511 A16 1.93719 0.00000 0.00000 -0.00133 -0.00110 1.93609 A17 1.90492 0.00000 0.00000 0.00228 0.00225 1.90717 A18 1.83772 0.00001 0.00000 0.00226 0.00220 1.83992 A19 1.96894 0.00005 0.00000 0.00021 -0.00025 1.96869 A20 1.93682 -0.00001 0.00000 0.00097 0.00123 1.93804 A21 1.90530 -0.00001 0.00000 -0.00089 -0.00088 1.90442 A22 1.92345 0.00000 0.00000 -0.00077 -0.00065 1.92281 A23 1.88542 -0.00005 0.00000 0.00260 0.00275 1.88817 A24 1.83849 0.00002 0.00000 -0.00224 -0.00231 1.83618 A25 2.10312 0.00001 0.00000 0.01099 0.01029 2.11342 A26 2.07674 0.00001 0.00000 0.00212 0.00125 2.07799 A27 1.70743 -0.00003 0.00000 -0.02776 -0.02701 1.68042 A28 2.02309 0.00003 0.00000 0.00284 0.00363 2.02672 A29 1.64372 -0.00005 0.00000 -0.00855 -0.00953 1.63420 A30 1.73618 -0.00003 0.00000 -0.00055 -0.00026 1.73593 A31 1.86493 0.00002 0.00000 0.02087 0.02081 1.88573 A32 1.80249 -0.00015 0.00000 -0.02308 -0.01896 1.78353 A33 1.54228 0.00000 0.00000 0.02384 0.02352 1.56580 A34 1.90623 0.00002 0.00000 -0.01195 -0.01730 1.88893 A35 2.22060 -0.00003 0.00000 -0.01050 -0.00979 2.21081 A36 2.02313 0.00007 0.00000 0.00920 0.01197 2.03510 A37 1.87055 0.00000 0.00000 -0.01898 -0.01864 1.85191 A38 1.54990 -0.00003 0.00000 -0.02806 -0.02801 1.52189 A39 1.80307 -0.00023 0.00000 -0.03275 -0.02930 1.77377 A40 2.21657 0.00001 0.00000 0.01815 0.01838 2.23494 A41 1.90445 0.00009 0.00000 0.00230 -0.00467 1.89978 A42 2.02096 0.00005 0.00000 0.02472 0.02674 2.04770 A43 1.91321 -0.00014 0.00000 0.00035 0.00533 1.91853 A44 1.87722 0.00042 0.00000 -0.00689 -0.02486 1.85236 A45 1.91824 -0.00018 0.00000 0.00512 0.00890 1.92714 A46 1.91474 -0.00015 0.00000 -0.01123 -0.00622 1.90852 A47 1.92164 0.00023 0.00000 0.00737 0.00710 1.92874 A48 1.91829 -0.00017 0.00000 0.00491 0.00879 1.92708 A49 1.86354 -0.00029 0.00000 -0.01544 -0.03565 1.82789 A50 1.86404 -0.00026 0.00000 -0.01929 -0.04242 1.82161 D1 -0.00186 0.00002 0.00000 0.01734 0.01733 0.01547 D2 2.89724 -0.00003 0.00000 0.00664 0.00636 2.90360 D3 -2.89914 0.00006 0.00000 0.01274 0.01304 -2.88610 D4 -0.00003 0.00001 0.00000 0.00204 0.00206 0.00203 D5 0.58823 -0.00011 0.00000 -0.02815 -0.02823 0.55999 D6 -2.98990 0.00002 0.00000 0.01361 0.01399 -2.97591 D7 -1.14969 -0.00003 0.00000 -0.00342 -0.00238 -1.15207 D8 -2.79857 -0.00014 0.00000 -0.02352 -0.02392 -2.82249 D9 -0.09351 -0.00001 0.00000 0.01825 0.01830 -0.07521 D10 1.74669 -0.00006 0.00000 0.00121 0.00194 1.74863 D11 -0.58117 0.00008 0.00000 -0.01833 -0.01832 -0.59949 D12 2.98587 -0.00001 0.00000 0.01353 0.01318 2.99906 D13 1.14839 -0.00001 0.00000 0.00811 0.00726 1.15565 D14 2.80375 0.00013 0.00000 -0.00746 -0.00717 2.79658 D15 0.08761 0.00004 0.00000 0.02440 0.02434 0.11195 D16 -1.74987 0.00004 0.00000 0.01897 0.01842 -1.73145 D17 0.54678 -0.00007 0.00000 0.03229 0.03211 0.57889 D18 2.72261 -0.00007 0.00000 0.02933 0.02929 2.75190 D19 -1.56104 -0.00007 0.00000 0.03059 0.03060 -1.53044 D20 -3.00783 0.00000 0.00000 0.00133 0.00115 -3.00667 D21 -0.83199 0.00001 0.00000 -0.00163 -0.00167 -0.83366 D22 1.16755 0.00001 0.00000 -0.00037 -0.00036 1.16719 D23 -1.21834 0.00001 0.00000 0.01294 0.01266 -1.20568 D24 0.95750 0.00002 0.00000 0.00997 0.00983 0.96733 D25 2.95703 0.00002 0.00000 0.01123 0.01115 2.96818 D26 -0.99700 0.00001 0.00000 0.00969 0.01085 -0.98615 D27 1.01260 -0.00002 0.00000 -0.00557 -0.00886 1.00374 D28 3.04180 0.00003 0.00000 0.00790 0.00742 3.04921 D29 1.12605 -0.00003 0.00000 0.00960 0.01036 1.13641 D30 3.13566 -0.00006 0.00000 -0.00566 -0.00935 3.12630 D31 -1.11833 -0.00001 0.00000 0.00781 0.00692 -1.11141 D32 -3.11270 0.00000 0.00000 0.01094 0.01246 -3.10024 D33 -1.10310 -0.00003 0.00000 -0.00432 -0.00725 -1.11035 D34 0.92610 0.00003 0.00000 0.00914 0.00903 0.93513 D35 0.00846 -0.00001 0.00000 -0.04124 -0.04120 -0.03274 D36 2.17666 0.00002 0.00000 -0.04135 -0.04129 2.13537 D37 -2.08779 0.00002 0.00000 -0.04405 -0.04391 -2.13170 D38 -2.15974 -0.00003 0.00000 -0.03829 -0.03833 -2.19807 D39 0.00847 0.00001 0.00000 -0.03841 -0.03842 -0.02996 D40 2.02720 0.00001 0.00000 -0.04110 -0.04104 1.98616 D41 2.10566 -0.00004 0.00000 -0.04162 -0.04171 2.06395 D42 -2.00933 -0.00001 0.00000 -0.04174 -0.04180 -2.05113 D43 0.00941 0.00000 0.00000 -0.04443 -0.04442 -0.03501 D44 -0.56117 0.00009 0.00000 0.04154 0.04178 -0.51939 D45 3.00417 -0.00003 0.00000 0.00125 0.00137 3.00554 D46 1.21255 0.00002 0.00000 0.00575 0.00593 1.21848 D47 -2.73669 0.00007 0.00000 0.04070 0.04085 -2.69584 D48 0.82864 -0.00005 0.00000 0.00042 0.00044 0.82908 D49 -0.96297 0.00000 0.00000 0.00491 0.00499 -0.95797 D50 1.54646 0.00007 0.00000 0.04233 0.04241 1.58887 D51 -1.17139 -0.00005 0.00000 0.00205 0.00200 -1.16938 D52 -2.96300 0.00001 0.00000 0.00654 0.00656 -2.95644 D53 0.99116 0.00000 0.00000 0.01874 0.01763 1.00880 D54 -3.04791 0.00000 0.00000 0.02336 0.02356 -3.02435 D55 -1.01898 0.00001 0.00000 0.03870 0.04245 -0.97653 D56 -1.13085 0.00001 0.00000 0.01398 0.01316 -1.11769 D57 1.11326 0.00000 0.00000 0.01859 0.01909 1.13235 D58 -3.14099 0.00002 0.00000 0.03394 0.03798 -3.10302 D59 3.10754 -0.00001 0.00000 0.01308 0.01160 3.11913 D60 -0.93154 -0.00002 0.00000 0.01769 0.01753 -0.91401 D61 1.09739 0.00000 0.00000 0.03304 0.03642 1.13381 D62 0.00341 0.00001 0.00000 -0.01652 -0.01653 -0.01312 D63 -1.77437 0.00005 0.00000 0.02829 0.02834 -1.74604 D64 1.94475 -0.00022 0.00000 -0.06266 -0.06104 1.88371 D65 -1.93533 0.00016 0.00000 0.00537 0.00335 -1.93197 D66 2.57008 0.00020 0.00000 0.05018 0.04822 2.61829 D67 0.00602 -0.00007 0.00000 -0.04077 -0.04116 -0.03514 D68 1.76818 0.00001 0.00000 0.02794 0.02775 1.79593 D69 -0.00960 0.00006 0.00000 0.07274 0.07262 0.06301 D70 -2.57366 -0.00022 0.00000 -0.01820 -0.01676 -2.59042 D71 -2.06232 0.00002 0.00000 -0.19073 -0.18835 -2.25067 D72 -0.08252 -0.00001 0.00000 -0.18305 -0.18062 -0.26314 D73 2.56791 0.00008 0.00000 -0.20889 -0.20883 2.35908 D74 2.05879 0.00004 0.00000 0.21080 0.20761 2.26640 D75 0.07306 0.00012 0.00000 0.24723 0.24402 0.31708 D76 -2.56301 -0.00010 0.00000 0.16902 0.16719 -2.39581 D77 2.20720 0.00011 0.00000 0.31582 0.31273 2.51993 D78 0.12632 0.00012 0.00000 0.33316 0.33158 0.45789 D79 -1.96169 0.00019 0.00000 0.32842 0.33084 -1.63085 D80 -0.12275 -0.00017 0.00000 -0.35728 -0.35551 -0.47826 D81 -2.20266 -0.00016 0.00000 -0.34734 -0.34427 -2.54693 D82 1.96522 -0.00024 0.00000 -0.35242 -0.35470 1.61052 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.629922 0.001800 NO RMS Displacement 0.092886 0.001200 NO Predicted change in Energy=-5.089558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454706 1.376079 0.085506 2 6 0 -1.440563 -0.034562 0.085856 3 6 0 -1.729438 -0.694635 -1.096542 4 6 0 -2.739374 -0.117202 -2.069216 5 6 0 -2.744485 1.441419 -2.079129 6 6 0 -1.772705 2.037413 -1.083549 7 1 0 -1.007157 1.919377 0.913863 8 1 0 -0.984597 -0.570362 0.914074 9 1 0 -1.590363 -1.773883 -1.142328 10 1 0 -2.563393 -0.515403 -3.077587 11 1 0 -2.540998 1.830125 -3.086263 12 1 0 -1.634764 3.116252 -1.135214 13 1 0 -3.753345 1.799633 -1.830271 14 1 0 -3.734866 -0.481195 -1.781102 15 6 0 0.082353 -0.029964 -2.277537 16 6 0 0.106339 1.352797 -2.283213 17 6 0 1.976018 0.648058 -1.315637 18 8 0 1.137417 -0.482445 -1.479195 19 1 0 -0.219492 -0.674667 -3.093077 20 1 0 -0.216953 2.021576 -3.068509 21 1 0 2.412890 0.645689 -0.314636 22 8 0 1.136830 1.786821 -1.460771 23 1 0 2.771570 0.653715 -2.086209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410713 0.000000 3 C 2.400120 1.384633 0.000000 4 C 2.919433 2.517553 1.516408 0.000000 5 C 2.520604 2.926754 2.560962 1.558661 0.000000 6 C 1.380281 2.402271 2.732422 2.558975 1.513520 7 H 1.087036 2.165944 3.375867 4.005869 3.493530 8 H 2.167063 1.086707 2.147745 3.490647 4.012946 9 H 3.383526 2.134505 1.089134 2.218995 3.542282 10 H 3.848643 3.391065 2.156882 1.098338 2.204284 11 H 3.383240 3.840619 3.315424 2.205860 1.098553 12 H 2.133256 3.384724 3.812260 3.542280 2.219802 13 H 3.022142 3.519201 3.294834 2.181625 1.099112 14 H 3.483220 2.991460 2.129770 1.098410 2.183144 15 C 3.150156 2.811568 2.262547 2.830751 3.193015 16 C 2.836941 3.151216 2.995037 3.210105 2.859493 17 C 3.776650 3.755419 3.947306 4.836158 4.847214 18 O 3.552676 3.048928 2.900052 3.938405 4.373823 19 H 3.979285 3.465020 2.503295 2.776484 3.446955 20 H 3.449132 3.959159 3.681585 3.454788 2.775585 21 H 3.956246 3.933476 4.423430 5.496033 5.508642 22 O 3.045610 3.514604 3.808645 4.361245 3.945411 23 H 4.806201 4.788910 4.801725 5.564630 5.572019 6 7 8 9 10 6 C 0.000000 7 H 2.142347 0.000000 8 H 3.378181 2.489841 0.000000 9 H 3.816108 4.267109 2.458497 0.000000 10 H 3.334403 4.927646 4.292898 2.505151 0.000000 11 H 2.155019 4.285049 4.918071 4.203744 2.345651 12 H 1.088848 2.454612 4.267719 4.890342 4.221858 13 H 2.130039 3.884091 4.562266 4.233411 2.886378 14 H 3.268033 4.523934 3.851740 2.584176 1.747682 15 C 3.023391 3.895124 3.408342 2.669818 2.806368 16 C 2.332103 3.432518 3.887329 3.735846 3.353904 17 C 4.004635 3.935258 3.901461 4.314499 5.006432 18 O 3.869758 4.011817 3.199752 3.036787 4.031369 19 H 3.715650 4.837877 4.080874 2.625449 2.349356 20 H 2.522039 4.061300 4.813355 4.472352 3.455738 21 H 4.477425 3.850742 3.812011 4.750309 5.809082 22 O 2.944569 3.202052 3.961900 4.496398 4.648223 23 H 4.854935 4.988097 4.960732 5.080414 5.550811 11 12 13 14 15 11 H 0.000000 12 H 2.506387 0.000000 13 H 1.745919 2.589397 0.000000 14 H 2.910492 4.215356 2.281432 0.000000 15 C 3.316013 3.761923 4.273178 3.875721 0.000000 16 C 2.807335 2.731138 3.911775 4.286082 1.382981 17 C 4.993579 4.377474 5.866564 5.840039 2.229559 18 O 4.632643 4.555648 5.408390 4.881627 1.398302 19 H 3.415175 4.495252 4.494993 3.757202 1.082524 20 H 2.331985 2.635551 3.753473 4.505218 2.219017 21 H 5.798777 4.812539 6.453774 6.419914 3.121040 22 O 4.021258 3.091133 4.904132 5.383301 2.253827 23 H 5.532398 5.136561 6.629718 6.611719 2.781351 16 17 18 19 20 16 C 0.000000 17 C 2.220036 0.000000 18 O 2.253370 1.417053 0.000000 19 H 2.207410 3.119160 2.117254 0.000000 20 H 1.080959 3.125417 3.260423 2.696356 0.000000 21 H 3.113756 1.092185 2.062939 4.048767 4.048822 22 O 1.388056 1.421999 2.269341 3.250070 2.114866 23 H 2.762423 1.107573 2.080813 3.424155 3.430339 21 22 23 21 H 0.000000 22 O 2.060131 0.000000 23 H 1.807537 2.085061 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 0.846550 -0.735429 1.448709 2 6 0 0.819551 0.674732 1.477495 3 6 0 1.075228 1.360726 0.302228 4 6 0 2.067840 0.812280 -0.704460 5 6 0 2.086941 -0.745722 -0.745549 6 6 0 1.143703 -1.370508 0.259780 7 1 0 0.423071 -1.299214 2.276029 8 1 0 0.377811 1.189707 2.326376 9 1 0 0.925300 2.439286 0.281134 10 1 0 1.865178 1.228584 -1.700434 11 1 0 1.863989 -1.116424 -1.755347 12 1 0 1.014461 -2.449390 0.189771 13 1 0 3.104464 -1.099096 -0.526871 14 1 0 3.066310 1.180037 -0.431845 15 6 0 -0.757005 0.702153 -0.850301 16 6 0 -0.768500 -0.680393 -0.882990 17 6 0 -2.621872 -0.012804 0.140678 18 8 0 -1.797586 1.128682 -0.019330 19 1 0 -0.479817 1.365672 -1.659479 20 1 0 -0.457196 -1.330432 -1.688603 21 1 0 -3.035700 -0.034356 1.151197 22 8 0 -1.775876 -1.140396 -0.046156 23 1 0 -3.434785 -0.010883 -0.611576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675835 0.9966353 0.9245731 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 649.5196383017 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= 1.08D-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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012021 -0.000694 -0.004828 Ang= -1.49 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=164757679. 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) = -500.490060200 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000321918 -0.000150332 0.001165033 2 6 -0.000024833 -0.000295719 -0.000452260 3 6 -0.000587208 0.000060006 0.000494853 4 6 0.000789996 0.000308223 -0.000045637 5 6 -0.000467931 -0.000488870 -0.000009647 6 6 0.000761814 0.000525604 -0.001052543 7 1 0.000034618 0.000000570 -0.000016554 8 1 0.000224209 0.000025707 -0.000056657 9 1 0.000193232 0.000077697 -0.000229630 10 1 -0.000024520 0.000102933 0.000047821 11 1 0.000084047 -0.000117980 0.000107372 12 1 -0.000408795 0.000060158 0.000097374 13 1 0.000160061 0.000004676 0.000029284 14 1 0.000022641 0.000032483 0.000124995 15 6 0.000496243 -0.001590838 -0.001321975 16 6 -0.004875078 0.001432516 0.000140893 17 6 -0.001456583 0.000936984 0.002624302 18 8 0.001957386 -0.001923359 -0.000950070 19 1 -0.000280330 -0.000131663 0.000213726 20 1 0.000251005 -0.000099775 -0.000342148 21 1 -0.000632331 -0.000385883 0.000514287 22 8 0.006098437 0.001315946 -0.001217055 23 1 -0.001994164 0.000300916 0.000134236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098437 RMS 0.001205372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225435 RMS 0.000529679 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 0.00028 0.00164 0.00270 0.00421 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03216 0.03490 Eigenvalues --- 0.03607 0.04079 0.04362 0.04638 0.05187 Eigenvalues --- 0.05188 0.05470 0.07198 0.07201 0.07503 Eigenvalues --- 0.07547 0.07930 0.08523 0.09185 0.09376 Eigenvalues --- 0.09512 0.09995 0.10656 0.10957 0.11802 Eigenvalues --- 0.11869 0.12559 0.14558 0.18552 0.18959 Eigenvalues --- 0.22747 0.25285 0.25517 0.25887 0.28492 Eigenvalues --- 0.28656 0.29881 0.30409 0.31506 0.31807 Eigenvalues --- 0.31907 0.32728 0.33949 0.35262 0.35271 Eigenvalues --- 0.35971 0.36062 0.36963 0.38790 0.39045 Eigenvalues --- 0.41451 0.41522 0.43832 Eigenvectors required to have negative eigenvalues: R8 R16 D66 D70 D73 1 0.56380 0.55976 0.17557 -0.17426 0.15675 D76 R17 D11 D5 D63 1 -0.15371 -0.12360 0.11778 -0.11773 0.11225 RFO step: Lambda0=8.830733632D-06 Lambda=-1.35406391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04972087 RMS(Int)= 0.00292586 Iteration 2 RMS(Cart)= 0.00356260 RMS(Int)= 0.00095775 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00095774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66586 0.00043 0.00000 0.00218 0.00193 2.66779 R2 2.60835 0.00099 0.00000 0.00485 0.00475 2.61310 R3 2.05420 0.00000 0.00000 0.00010 0.00010 2.05430 R4 2.61658 -0.00012 0.00000 -0.00342 -0.00356 2.61302 R5 2.05358 0.00004 0.00000 0.00072 0.00072 2.05430 R6 2.86560 -0.00035 0.00000 -0.00370 -0.00345 2.86215 R7 2.05817 -0.00004 0.00000 -0.00047 -0.00047 2.05770 R8 4.27559 -0.00029 0.00000 0.06932 0.06928 4.34487 R9 2.94544 -0.00019 0.00000 -0.00280 -0.00223 2.94321 R10 2.07556 -0.00009 0.00000 -0.00025 -0.00025 2.07531 R11 2.07569 0.00000 0.00000 0.00065 0.00065 2.07635 R12 2.86014 0.00007 0.00000 0.00179 0.00198 2.86212 R13 2.07596 -0.00013 0.00000 -0.00033 -0.00033 2.07563 R14 2.07702 -0.00014 0.00000 -0.00078 -0.00078 2.07624 R15 2.05763 0.00000 0.00000 0.00014 0.00014 2.05776 R16 4.40704 -0.00023 0.00000 -0.04717 -0.04731 4.35972 R17 2.61346 0.00187 0.00000 0.00123 0.00114 2.61460 R18 2.64241 0.00090 0.00000 -0.00951 -0.00912 2.63329 R19 2.04567 0.00000 0.00000 -0.00203 -0.00203 2.04364 R20 2.04272 0.00011 0.00000 0.00061 0.00061 2.04333 R21 2.62304 0.00323 0.00000 0.01140 0.01116 2.63420 R22 2.67784 0.00027 0.00000 0.00812 0.00819 2.68603 R23 2.06393 0.00022 0.00000 0.00309 0.00309 2.06702 R24 2.68719 -0.00108 0.00000 -0.00298 -0.00342 2.68377 R25 2.09301 -0.00152 0.00000 -0.00666 -0.00666 2.08635 A1 2.07330 -0.00020 0.00000 -0.00406 -0.00389 2.06942 A2 2.08916 0.00011 0.00000 0.00127 0.00114 2.09029 A3 2.09532 0.00007 0.00000 0.00096 0.00087 2.09619 A4 2.06506 0.00021 0.00000 0.00347 0.00361 2.06867 A5 2.09142 -0.00011 0.00000 -0.00124 -0.00133 2.09008 A6 2.09823 -0.00009 0.00000 -0.00114 -0.00121 2.09701 A7 2.10037 -0.00013 0.00000 0.00378 0.00354 2.10391 A8 2.07333 0.00008 0.00000 0.00422 0.00397 2.07729 A9 1.70987 0.00020 0.00000 -0.00906 -0.00881 1.70106 A10 2.02129 0.00010 0.00000 0.00235 0.00252 2.02382 A11 1.65755 -0.00011 0.00000 -0.01042 -0.01069 1.64686 A12 1.73849 -0.00023 0.00000 -0.00386 -0.00380 1.73469 A13 1.96822 0.00038 0.00000 0.00141 0.00136 1.96958 A14 1.92210 -0.00004 0.00000 0.00173 0.00174 1.92384 A15 1.88511 -0.00019 0.00000 -0.00078 -0.00076 1.88436 A16 1.93609 -0.00013 0.00000 0.00030 0.00035 1.93644 A17 1.90717 -0.00014 0.00000 -0.00180 -0.00183 1.90534 A18 1.83992 0.00010 0.00000 -0.00110 -0.00111 1.83881 A19 1.96869 0.00007 0.00000 0.00069 0.00057 1.96927 A20 1.93804 -0.00003 0.00000 -0.00123 -0.00116 1.93688 A21 1.90442 0.00000 0.00000 0.00121 0.00121 1.90564 A22 1.92281 -0.00003 0.00000 -0.00086 -0.00083 1.92198 A23 1.88817 -0.00006 0.00000 -0.00130 -0.00127 1.88690 A24 1.83618 0.00005 0.00000 0.00158 0.00156 1.83774 A25 2.11342 -0.00031 0.00000 -0.00532 -0.00554 2.10787 A26 2.07799 0.00012 0.00000 0.00000 -0.00033 2.07766 A27 1.68042 0.00011 0.00000 0.01650 0.01673 1.69715 A28 2.02672 0.00013 0.00000 -0.00377 -0.00354 2.02318 A29 1.63420 -0.00011 0.00000 0.00524 0.00494 1.63914 A30 1.73593 0.00013 0.00000 0.00151 0.00160 1.73753 A31 1.88573 -0.00022 0.00000 -0.01633 -0.01639 1.86934 A32 1.78353 -0.00020 0.00000 -0.00002 0.00134 1.78487 A33 1.56580 0.00017 0.00000 -0.01776 -0.01783 1.54796 A34 1.88893 0.00026 0.00000 0.01505 0.01339 1.90233 A35 2.21081 -0.00011 0.00000 0.00914 0.00917 2.21998 A36 2.03510 -0.00003 0.00000 -0.00457 -0.00405 2.03105 A37 1.85191 0.00001 0.00000 0.01496 0.01511 1.86702 A38 1.52189 0.00034 0.00000 0.02069 0.02077 1.54266 A39 1.77377 0.00053 0.00000 0.01626 0.01710 1.79087 A40 2.23494 -0.00024 0.00000 -0.01238 -0.01255 2.22239 A41 1.89978 -0.00040 0.00000 0.00363 0.00138 1.90116 A42 2.04770 0.00025 0.00000 -0.01694 -0.01645 2.03125 A43 1.91853 -0.00039 0.00000 -0.00709 -0.00583 1.91270 A44 1.85236 0.00215 0.00000 0.02642 0.02120 1.87356 A45 1.92714 -0.00127 0.00000 -0.01257 -0.01135 1.91579 A46 1.90852 0.00002 0.00000 0.00535 0.00667 1.91519 A47 1.92874 0.00107 0.00000 0.00274 0.00262 1.93135 A48 1.92708 -0.00156 0.00000 -0.01400 -0.01273 1.91435 A49 1.82789 -0.00053 0.00000 0.02637 0.02062 1.84851 A50 1.82161 -0.00067 0.00000 0.03499 0.02785 1.84946 D1 0.01547 -0.00014 0.00000 -0.01678 -0.01678 -0.00130 D2 2.90360 -0.00009 0.00000 -0.01219 -0.01226 2.89134 D3 -2.88610 -0.00007 0.00000 -0.00840 -0.00832 -2.89442 D4 0.00203 -0.00002 0.00000 -0.00382 -0.00381 -0.00178 D5 0.55999 0.00001 0.00000 0.01714 0.01712 0.57712 D6 -2.97591 -0.00012 0.00000 -0.01003 -0.00993 -2.98585 D7 -1.15207 0.00013 0.00000 0.00168 0.00200 -1.15008 D8 -2.82249 -0.00006 0.00000 0.00878 0.00867 -2.81382 D9 -0.07521 -0.00019 0.00000 -0.01840 -0.01839 -0.09360 D10 1.74863 0.00006 0.00000 -0.00668 -0.00646 1.74218 D11 -0.59949 0.00021 0.00000 0.01580 0.01582 -0.58368 D12 2.99906 0.00005 0.00000 -0.01004 -0.01015 2.98890 D13 1.15565 0.00017 0.00000 -0.00123 -0.00147 1.15419 D14 2.79658 0.00016 0.00000 0.01121 0.01130 2.80788 D15 0.11195 0.00000 0.00000 -0.01464 -0.01467 0.09728 D16 -1.73145 0.00012 0.00000 -0.00583 -0.00598 -1.73743 D17 0.57889 -0.00008 0.00000 -0.01605 -0.01610 0.56279 D18 2.75190 -0.00001 0.00000 -0.01331 -0.01331 2.73858 D19 -1.53044 -0.00001 0.00000 -0.01414 -0.01414 -1.54458 D20 -3.00667 0.00007 0.00000 0.00952 0.00947 -2.99721 D21 -0.83366 0.00015 0.00000 0.01225 0.01225 -0.82141 D22 1.16719 0.00014 0.00000 0.01142 0.01142 1.17861 D23 -1.20568 -0.00022 0.00000 0.00025 0.00015 -1.20553 D24 0.96733 -0.00015 0.00000 0.00299 0.00293 0.97027 D25 2.96818 -0.00015 0.00000 0.00215 0.00211 2.97029 D26 -0.98615 -0.00003 0.00000 -0.00647 -0.00612 -0.99227 D27 1.00374 0.00008 0.00000 0.00412 0.00318 1.00693 D28 3.04921 0.00008 0.00000 -0.00484 -0.00506 3.04415 D29 1.13641 -0.00015 0.00000 -0.00657 -0.00630 1.13011 D30 3.12630 -0.00003 0.00000 0.00403 0.00300 3.12930 D31 -1.11141 -0.00004 0.00000 -0.00494 -0.00525 -1.11666 D32 -3.10024 -0.00011 0.00000 -0.00731 -0.00684 -3.10708 D33 -1.11035 0.00000 0.00000 0.00328 0.00246 -1.10788 D34 0.93513 0.00000 0.00000 -0.00568 -0.00579 0.92934 D35 -0.03274 0.00007 0.00000 0.01646 0.01646 -0.01628 D36 2.13537 0.00006 0.00000 0.01489 0.01490 2.15027 D37 -2.13170 0.00010 0.00000 0.01682 0.01685 -2.11484 D38 -2.19807 -0.00006 0.00000 0.01291 0.01289 -2.18518 D39 -0.02996 -0.00007 0.00000 0.01134 0.01133 -0.01863 D40 1.98616 -0.00002 0.00000 0.01327 0.01328 1.99944 D41 2.06395 -0.00002 0.00000 0.01515 0.01512 2.07907 D42 -2.05113 -0.00003 0.00000 0.01358 0.01356 -2.03756 D43 -0.03501 0.00002 0.00000 0.01551 0.01551 -0.01950 D44 -0.51939 -0.00001 0.00000 -0.01788 -0.01781 -0.53719 D45 3.00554 0.00012 0.00000 0.00771 0.00774 3.01328 D46 1.21848 0.00000 0.00000 0.00396 0.00401 1.22249 D47 -2.69584 0.00001 0.00000 -0.01611 -0.01607 -2.71191 D48 0.82908 0.00013 0.00000 0.00948 0.00947 0.83856 D49 -0.95797 0.00001 0.00000 0.00572 0.00575 -0.95223 D50 1.58887 -0.00001 0.00000 -0.01681 -0.01679 1.57209 D51 -1.16938 0.00012 0.00000 0.00878 0.00875 -1.16063 D52 -2.95644 0.00000 0.00000 0.00502 0.00503 -2.95141 D53 1.00880 -0.00011 0.00000 -0.00835 -0.00871 1.00009 D54 -3.02435 -0.00025 0.00000 -0.01200 -0.01188 -3.03623 D55 -0.97653 0.00010 0.00000 -0.02421 -0.02302 -0.99955 D56 -1.11769 0.00020 0.00000 -0.00619 -0.00649 -1.12418 D57 1.13235 0.00007 0.00000 -0.00984 -0.00966 1.12269 D58 -3.10302 0.00042 0.00000 -0.02205 -0.02079 -3.12381 D59 3.11913 0.00007 0.00000 -0.00372 -0.00421 3.11493 D60 -0.91401 -0.00007 0.00000 -0.00736 -0.00738 -0.92139 D61 1.13381 0.00028 0.00000 -0.01957 -0.01851 1.11530 D62 -0.01312 -0.00003 0.00000 0.00835 0.00835 -0.00477 D63 -1.74604 -0.00040 0.00000 -0.02670 -0.02659 -1.77263 D64 1.88371 0.00041 0.00000 0.03522 0.03557 1.91928 D65 -1.93197 0.00018 0.00000 0.00901 0.00842 -1.92355 D66 2.61829 -0.00019 0.00000 -0.02604 -0.02652 2.59177 D67 -0.03514 0.00063 0.00000 0.03588 0.03564 0.00050 D68 1.79593 -0.00005 0.00000 -0.02470 -0.02491 1.77102 D69 0.06301 -0.00042 0.00000 -0.05975 -0.05985 0.00316 D70 -2.59042 0.00039 0.00000 0.00217 0.00231 -2.58811 D71 -2.25067 0.00091 0.00000 0.09630 0.09676 -2.15392 D72 -0.26314 0.00067 0.00000 0.08375 0.08410 -0.17904 D73 2.35908 0.00083 0.00000 0.11796 0.11760 2.47668 D74 2.26640 -0.00141 0.00000 -0.11253 -0.11332 2.15308 D75 0.31708 -0.00152 0.00000 -0.13782 -0.13862 0.17846 D76 -2.39581 -0.00068 0.00000 -0.08410 -0.08465 -2.48046 D77 2.51993 0.00019 0.00000 -0.15217 -0.15303 2.36690 D78 0.45789 -0.00086 0.00000 -0.16975 -0.16999 0.28790 D79 -1.63085 0.00043 0.00000 -0.16179 -0.16097 -1.79182 D80 -0.47826 0.00135 0.00000 0.19018 0.19055 -0.28772 D81 -2.54693 0.00059 0.00000 0.18106 0.18181 -2.36512 D82 1.61052 0.00026 0.00000 0.18315 0.18241 1.79293 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.322856 0.001800 NO RMS Displacement 0.049458 0.001200 NO Predicted change in Energy=-8.597683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418523 1.370452 0.077893 2 6 0 -1.412518 -0.041267 0.077231 3 6 0 -1.733369 -0.702435 -1.094055 4 6 0 -2.747392 -0.117583 -2.055134 5 6 0 -2.744185 1.439870 -2.063806 6 6 0 -1.743351 2.030895 -1.092757 7 1 0 -0.954517 1.911725 0.898554 8 1 0 -0.942408 -0.579138 0.896655 9 1 0 -1.593102 -1.780936 -1.147291 10 1 0 -2.586628 -0.516215 -3.065731 11 1 0 -2.562971 1.827048 -3.075581 12 1 0 -1.609398 3.110263 -1.145382 13 1 0 -3.743401 1.804520 -1.788602 14 1 0 -3.742653 -0.474645 -1.756423 15 6 0 0.085882 -0.026223 -2.326702 16 6 0 0.087613 1.357360 -2.324210 17 6 0 1.949852 0.660983 -1.277167 18 8 0 1.152579 -0.482514 -1.554861 19 1 0 -0.243393 -0.678151 -3.124261 20 1 0 -0.241885 2.014952 -3.116785 21 1 0 2.242042 0.657148 -0.223103 22 8 0 1.156625 1.806808 -1.550691 23 1 0 2.841320 0.661715 -1.928476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411732 0.000000 3 C 2.401968 1.382751 0.000000 4 C 2.920607 2.516881 1.514584 0.000000 5 C 2.519737 2.924234 2.559616 1.557481 0.000000 6 C 1.382794 2.402536 2.733349 2.559341 1.514568 7 H 1.087089 2.167606 3.378007 4.007089 3.493012 8 H 2.167477 1.087090 2.145635 3.490567 4.010875 9 H 3.385676 2.135067 1.088886 2.218852 3.540986 10 H 3.847902 3.388557 2.156440 1.098207 2.203394 11 H 3.385652 3.841141 3.318579 2.203841 1.098378 12 H 2.135363 3.386102 3.815058 3.541422 2.218436 13 H 3.012852 3.510168 3.287468 2.181182 1.098699 14 H 3.488649 2.996603 2.127872 1.098756 2.181007 15 C 3.161647 2.832723 2.299208 2.847725 3.198097 16 C 2.835263 3.158080 3.011978 3.207041 2.844942 17 C 3.699390 3.692300 3.931737 4.824468 4.822805 18 O 3.565099 3.072156 2.930768 3.948825 4.374854 19 H 3.978881 3.467279 2.518403 2.779798 3.444494 20 H 3.464942 3.974941 3.701372 3.457221 2.775066 21 H 3.741542 3.732799 4.290794 5.371312 5.372458 22 O 3.077999 3.558933 3.854462 4.381676 3.951487 23 H 4.761731 4.755226 4.846126 5.644205 5.641073 6 7 8 9 10 6 C 0.000000 7 H 2.145175 0.000000 8 H 3.378097 2.490893 0.000000 9 H 3.815181 4.269546 2.458747 0.000000 10 H 3.330392 4.926889 4.290445 2.503403 0.000000 11 H 2.155208 4.288128 4.918802 4.204342 2.343402 12 H 1.088920 2.458258 4.269247 4.891226 4.218301 13 H 2.129706 3.874296 4.553899 4.229723 2.890500 14 H 3.273437 4.529610 3.858900 2.588050 1.747115 15 C 3.016695 3.903889 3.428283 2.699817 2.815771 16 C 2.307066 3.432137 3.896786 3.749512 3.348387 17 C 3.943401 3.838421 3.824731 4.304922 5.016413 18 O 3.862276 4.023863 3.226180 3.064437 4.033054 19 H 3.703487 4.836961 4.082425 2.635575 2.349553 20 H 2.520187 4.079393 4.829879 4.484803 3.450685 21 H 4.304281 3.612488 3.594855 4.637532 5.724802 22 O 2.944449 3.235232 4.011007 4.538241 4.658725 23 H 4.857189 4.895202 4.882384 5.122586 5.669522 11 12 13 14 15 11 H 0.000000 12 H 2.506315 0.000000 13 H 1.746492 2.583150 0.000000 14 H 2.903381 4.216125 2.279393 0.000000 15 C 3.318411 3.755934 4.278385 3.896663 0.000000 16 C 2.794773 2.709641 3.894033 4.283638 1.383586 17 C 4.995955 4.322569 5.829440 5.824427 2.246811 18 O 4.631627 4.550191 5.408861 4.899385 1.393478 19 H 3.414503 4.487095 4.494185 3.762607 1.081450 20 H 2.329044 2.637467 3.750862 4.506002 2.213156 21 H 5.709067 4.658537 6.292279 6.280811 3.088875 22 O 4.020086 3.084502 4.905798 5.408352 2.260240 23 H 5.646257 5.139798 6.684618 6.683533 2.867801 16 17 18 19 20 16 C 0.000000 17 C 2.247037 0.000000 18 O 2.260793 1.421388 0.000000 19 H 2.212002 3.164706 2.109509 0.000000 20 H 1.081282 3.165618 3.259060 2.693114 0.000000 21 H 3.089743 1.093819 2.063816 4.046866 4.048076 22 O 1.393959 1.420190 2.289329 3.257483 2.109929 23 H 2.867653 1.104047 2.073811 3.569398 3.570642 21 22 23 21 H 0.000000 22 O 2.064544 0.000000 23 H 1.807609 2.071753 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 0.820146 -0.708347 1.466655 2 6 0 0.813116 0.703367 1.467818 3 6 0 1.098494 1.366115 0.288275 4 6 0 2.083883 0.783123 -0.703237 5 6 0 2.081531 -0.774321 -0.713627 6 6 0 1.110462 -1.367206 0.286087 7 1 0 0.381155 -1.250906 2.300129 8 1 0 0.367218 1.239948 2.301497 9 1 0 0.955935 2.444571 0.240494 10 1 0 1.892829 1.182790 -1.708137 11 1 0 1.870562 -1.160476 -1.720012 12 1 0 0.975772 -2.446613 0.236213 13 1 0 3.088754 -1.138539 -0.468707 14 1 0 3.087337 1.140587 -0.433861 15 6 0 -0.756152 0.689954 -0.890473 16 6 0 -0.756821 -0.693632 -0.889545 17 6 0 -2.587570 0.000152 0.213267 18 8 0 -1.799731 1.144562 -0.086698 19 1 0 -0.451225 1.343041 -1.696717 20 1 0 -0.450587 -1.350070 -1.692341 21 1 0 -2.848264 0.002563 1.275563 22 8 0 -1.802017 -1.144765 -0.085079 23 1 0 -3.498026 -0.000501 -0.411224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517783 0.9974917 0.9262160 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 648.8524334788 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009325 0.001174 0.003655 Ang= 1.16 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=164757679. 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) = -500.490575391 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000041494 0.000007897 -0.000261637 2 6 0.000121398 0.000069786 0.000009146 3 6 -0.000088749 0.000003930 0.000106759 4 6 -0.000059661 -0.000042593 0.000001678 5 6 0.000028434 0.000069636 0.000009264 6 6 0.000121066 -0.000132302 0.000144639 7 1 -0.000006560 -0.000002976 0.000014955 8 1 -0.000003562 0.000007383 0.000000292 9 1 0.000023590 -0.000009456 0.000018667 10 1 0.000043164 -0.000020024 -0.000012767 11 1 -0.000038163 0.000009669 -0.000015896 12 1 0.000031580 -0.000002139 0.000054042 13 1 -0.000006604 0.000008422 0.000024486 14 1 -0.000003785 -0.000008711 -0.000064507 15 6 0.000342894 0.000327383 0.000159294 16 6 0.001181998 -0.000356531 0.000369837 17 6 -0.000206795 -0.000470457 -0.000975437 18 8 -0.000332704 0.000428643 0.000093480 19 1 -0.000093770 0.000005422 0.000064731 20 1 0.000002503 -0.000019008 0.000011925 21 1 -0.000145196 0.000121871 -0.000105220 22 8 -0.001336121 0.000125811 0.000136987 23 1 0.000466538 -0.000121656 0.000215283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336121 RMS 0.000289350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019602 RMS 0.000137990 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 --- -0.03892 0.00029 0.00183 0.00342 0.00458 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02301 Eigenvalues --- 0.02378 0.02529 0.02834 0.03217 0.03500 Eigenvalues --- 0.03609 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07547 0.07939 0.08524 0.09193 0.09451 Eigenvalues --- 0.09535 0.10084 0.10658 0.10965 0.11803 Eigenvalues --- 0.11867 0.12637 0.14565 0.18602 0.18981 Eigenvalues --- 0.23138 0.25512 0.25779 0.25891 0.28657 Eigenvalues --- 0.29201 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31970 0.32737 0.33958 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37265 0.38791 0.39082 Eigenvalues --- 0.41528 0.41594 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D66 D73 1 -0.56429 -0.55927 0.17496 -0.17421 -0.15724 D76 R17 D11 D5 D17 1 0.15558 0.12391 -0.11817 0.11714 0.11264 RFO step: Lambda0=5.960564973D-07 Lambda=-2.37274246D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912680 RMS(Int)= 0.00005739 Iteration 2 RMS(Cart)= 0.00006879 RMS(Int)= 0.00001798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66779 -0.00010 0.00000 -0.00059 -0.00058 2.66721 R2 2.61310 -0.00023 0.00000 0.00063 0.00063 2.61373 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61302 -0.00002 0.00000 -0.00061 -0.00060 2.61242 R5 2.05430 0.00000 0.00000 0.00003 0.00003 2.05433 R6 2.86215 0.00001 0.00000 -0.00043 -0.00043 2.86172 R7 2.05770 0.00001 0.00000 0.00005 0.00005 2.05774 R8 4.34487 0.00000 0.00000 0.01486 0.01485 4.35973 R9 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R10 2.07531 0.00002 0.00000 0.00035 0.00035 2.07566 R11 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R12 2.86212 0.00000 0.00000 0.00071 0.00071 2.86283 R13 2.07563 0.00001 0.00000 -0.00019 -0.00019 2.07544 R14 2.07624 0.00002 0.00000 -0.00004 -0.00004 2.07620 R15 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R16 4.35972 -0.00004 0.00000 -0.02156 -0.02156 4.33816 R17 2.61460 -0.00034 0.00000 -0.00042 -0.00044 2.61416 R18 2.63329 -0.00056 0.00000 -0.00324 -0.00324 2.63005 R19 2.04364 -0.00002 0.00000 -0.00039 -0.00039 2.04325 R20 2.04333 -0.00002 0.00000 0.00048 0.00048 2.04380 R21 2.63420 -0.00102 0.00000 -0.00105 -0.00105 2.63315 R22 2.68603 -0.00042 0.00000 -0.00139 -0.00139 2.68465 R23 2.06702 -0.00014 0.00000 -0.00047 -0.00047 2.06655 R24 2.68377 0.00016 0.00000 0.00061 0.00062 2.68439 R25 2.08635 0.00025 0.00000 0.00094 0.00094 2.08729 A1 2.06942 0.00004 0.00000 -0.00124 -0.00126 2.06816 A2 2.09029 -0.00003 0.00000 0.00017 0.00018 2.09047 A3 2.09619 -0.00002 0.00000 0.00091 0.00092 2.09711 A4 2.06867 -0.00004 0.00000 0.00102 0.00101 2.06968 A5 2.09008 0.00001 0.00000 0.00000 0.00001 2.09010 A6 2.09701 0.00003 0.00000 -0.00063 -0.00062 2.09639 A7 2.10391 0.00005 0.00000 0.00381 0.00375 2.10767 A8 2.07729 -0.00001 0.00000 0.00007 0.00006 2.07736 A9 1.70106 -0.00008 0.00000 -0.00474 -0.00472 1.69635 A10 2.02382 -0.00002 0.00000 0.00024 0.00024 2.02406 A11 1.64686 0.00002 0.00000 -0.00587 -0.00587 1.64098 A12 1.73469 0.00003 0.00000 0.00090 0.00090 1.73559 A13 1.96958 -0.00007 0.00000 -0.00043 -0.00052 1.96906 A14 1.92384 0.00001 0.00000 -0.00126 -0.00123 1.92261 A15 1.88436 0.00003 0.00000 0.00234 0.00237 1.88673 A16 1.93644 0.00003 0.00000 0.00045 0.00048 1.93692 A17 1.90534 0.00002 0.00000 -0.00005 -0.00002 1.90533 A18 1.83881 -0.00002 0.00000 -0.00103 -0.00104 1.83777 A19 1.96927 -0.00001 0.00000 0.00006 -0.00004 1.96923 A20 1.93688 0.00000 0.00000 -0.00040 -0.00037 1.93651 A21 1.90564 0.00001 0.00000 0.00009 0.00012 1.90576 A22 1.92198 0.00000 0.00000 0.00101 0.00104 1.92302 A23 1.88690 0.00001 0.00000 -0.00173 -0.00171 1.88519 A24 1.83774 -0.00001 0.00000 0.00099 0.00098 1.83872 A25 2.10787 0.00004 0.00000 -0.00360 -0.00366 2.10421 A26 2.07766 -0.00002 0.00000 -0.00097 -0.00097 2.07669 A27 1.69715 -0.00004 0.00000 0.00434 0.00436 1.70151 A28 2.02318 -0.00002 0.00000 0.00015 0.00016 2.02333 A29 1.63914 0.00005 0.00000 0.00744 0.00744 1.64657 A30 1.73753 0.00000 0.00000 -0.00108 -0.00108 1.73644 A31 1.86934 0.00006 0.00000 -0.00377 -0.00379 1.86555 A32 1.78487 -0.00015 0.00000 0.00049 0.00051 1.78538 A33 1.54796 -0.00002 0.00000 -0.00689 -0.00687 1.54109 A34 1.90233 0.00002 0.00000 0.00013 0.00011 1.90244 A35 2.21998 0.00003 0.00000 0.00335 0.00331 2.22329 A36 2.03105 0.00001 0.00000 0.00240 0.00239 2.03343 A37 1.86702 -0.00002 0.00000 0.00412 0.00410 1.87113 A38 1.54266 0.00004 0.00000 0.00689 0.00691 1.54957 A39 1.79087 -0.00028 0.00000 -0.00422 -0.00421 1.78666 A40 2.22239 -0.00003 0.00000 -0.00395 -0.00399 2.21841 A41 1.90116 0.00023 0.00000 -0.00008 -0.00009 1.90107 A42 2.03125 -0.00008 0.00000 -0.00011 -0.00012 2.03113 A43 1.91270 -0.00010 0.00000 -0.00126 -0.00125 1.91145 A44 1.87356 -0.00003 0.00000 -0.00068 -0.00070 1.87286 A45 1.91579 0.00020 0.00000 0.00246 0.00246 1.91825 A46 1.91519 -0.00029 0.00000 -0.00260 -0.00260 1.91259 A47 1.93135 -0.00017 0.00000 -0.00175 -0.00174 1.92961 A48 1.91435 0.00039 0.00000 0.00387 0.00387 1.91822 A49 1.84851 -0.00011 0.00000 -0.00109 -0.00112 1.84739 A50 1.84946 -0.00020 0.00000 -0.00180 -0.00182 1.84765 D1 -0.00130 -0.00002 0.00000 -0.00095 -0.00095 -0.00225 D2 2.89134 -0.00001 0.00000 0.00074 0.00075 2.89208 D3 -2.89442 -0.00002 0.00000 -0.00035 -0.00036 -2.89477 D4 -0.00178 -0.00001 0.00000 0.00134 0.00134 -0.00044 D5 0.57712 0.00001 0.00000 0.00833 0.00831 0.58543 D6 -2.98585 0.00000 0.00000 -0.00348 -0.00349 -2.98933 D7 -1.15008 -0.00003 0.00000 -0.00238 -0.00238 -1.15245 D8 -2.81382 0.00001 0.00000 0.00762 0.00761 -2.80621 D9 -0.09360 0.00001 0.00000 -0.00419 -0.00419 -0.09779 D10 1.74218 -0.00003 0.00000 -0.00309 -0.00308 1.73909 D11 -0.58368 0.00001 0.00000 0.00660 0.00662 -0.57706 D12 2.98890 -0.00002 0.00000 -0.00422 -0.00421 2.98469 D13 1.15419 0.00000 0.00000 -0.00241 -0.00241 1.15178 D14 2.80788 0.00001 0.00000 0.00481 0.00482 2.81271 D15 0.09728 -0.00003 0.00000 -0.00601 -0.00600 0.09128 D16 -1.73743 0.00000 0.00000 -0.00420 -0.00421 -1.74164 D17 0.56279 -0.00003 0.00000 -0.02057 -0.02057 0.54222 D18 2.73858 -0.00004 0.00000 -0.02126 -0.02127 2.71731 D19 -1.54458 -0.00004 0.00000 -0.02184 -0.02184 -1.56642 D20 -2.99721 0.00000 0.00000 -0.01014 -0.01013 -3.00734 D21 -0.82141 0.00000 0.00000 -0.01083 -0.01083 -0.83225 D22 1.17861 0.00000 0.00000 -0.01142 -0.01141 1.16721 D23 -1.20553 0.00004 0.00000 -0.01211 -0.01210 -1.21763 D24 0.97027 0.00003 0.00000 -0.01280 -0.01280 0.95747 D25 2.97029 0.00003 0.00000 -0.01339 -0.01337 2.95692 D26 -0.99227 0.00001 0.00000 -0.00682 -0.00681 -0.99908 D27 1.00693 -0.00002 0.00000 -0.00790 -0.00791 0.99902 D28 3.04415 -0.00003 0.00000 -0.00699 -0.00700 3.03716 D29 1.13011 0.00005 0.00000 -0.00491 -0.00491 1.12520 D30 3.12930 0.00002 0.00000 -0.00599 -0.00600 3.12330 D31 -1.11666 0.00002 0.00000 -0.00508 -0.00509 -1.12175 D32 -3.10708 0.00004 0.00000 -0.00584 -0.00583 -3.11291 D33 -1.10788 0.00001 0.00000 -0.00691 -0.00692 -1.11480 D34 0.92934 0.00000 0.00000 -0.00600 -0.00601 0.92333 D35 -0.01628 0.00001 0.00000 0.02631 0.02631 0.01003 D36 2.15027 0.00001 0.00000 0.02738 0.02737 2.17764 D37 -2.11484 0.00001 0.00000 0.02841 0.02841 -2.08643 D38 -2.18518 0.00003 0.00000 0.02795 0.02796 -2.15722 D39 -0.01863 0.00003 0.00000 0.02902 0.02902 0.01039 D40 1.99944 0.00003 0.00000 0.03004 0.03006 2.02950 D41 2.07907 0.00003 0.00000 0.02897 0.02896 2.10803 D42 -2.03756 0.00002 0.00000 0.03003 0.03002 -2.00755 D43 -0.01950 0.00002 0.00000 0.03106 0.03106 0.01156 D44 -0.53719 0.00000 0.00000 -0.02208 -0.02208 -0.55927 D45 3.01328 0.00000 0.00000 -0.01039 -0.01040 3.00288 D46 1.22249 -0.00002 0.00000 -0.01302 -0.01303 1.20946 D47 -2.71191 0.00000 0.00000 -0.02237 -0.02236 -2.73427 D48 0.83856 0.00000 0.00000 -0.01068 -0.01068 0.82788 D49 -0.95223 -0.00001 0.00000 -0.01331 -0.01331 -0.96554 D50 1.57209 0.00000 0.00000 -0.02312 -0.02312 1.54897 D51 -1.16063 0.00001 0.00000 -0.01144 -0.01144 -1.17207 D52 -2.95141 -0.00001 0.00000 -0.01406 -0.01408 -2.96549 D53 1.00009 0.00004 0.00000 -0.00648 -0.00649 0.99360 D54 -3.03623 0.00002 0.00000 -0.00729 -0.00728 -3.04351 D55 -0.99955 -0.00008 0.00000 -0.00613 -0.00612 -1.00567 D56 -1.12418 0.00000 0.00000 -0.00492 -0.00492 -1.12910 D57 1.12269 -0.00003 0.00000 -0.00574 -0.00571 1.11698 D58 -3.12381 -0.00012 0.00000 -0.00457 -0.00456 -3.12837 D59 3.11493 0.00001 0.00000 -0.00657 -0.00658 3.10835 D60 -0.92139 -0.00002 0.00000 -0.00738 -0.00737 -0.92876 D61 1.11530 -0.00011 0.00000 -0.00622 -0.00621 1.10908 D62 -0.00477 -0.00001 0.00000 0.00795 0.00795 0.00318 D63 -1.77263 -0.00003 0.00000 -0.00291 -0.00289 -1.77551 D64 1.91928 -0.00024 0.00000 0.00502 0.00503 1.92432 D65 -1.92355 0.00013 0.00000 0.00913 0.00912 -1.91443 D66 2.59177 0.00011 0.00000 -0.00173 -0.00171 2.59006 D67 0.00050 -0.00010 0.00000 0.00621 0.00621 0.00670 D68 1.77102 0.00002 0.00000 -0.00288 -0.00290 1.76812 D69 0.00316 0.00001 0.00000 -0.01374 -0.01374 -0.01057 D70 -2.58811 -0.00020 0.00000 -0.00580 -0.00582 -2.59393 D71 -2.15392 -0.00010 0.00000 -0.00726 -0.00724 -2.16115 D72 -0.17904 -0.00011 0.00000 -0.01122 -0.01122 -0.19026 D73 2.47668 -0.00001 0.00000 -0.00024 -0.00024 2.47644 D74 2.15308 0.00015 0.00000 0.00389 0.00387 2.15695 D75 0.17846 0.00022 0.00000 0.00125 0.00126 0.17971 D76 -2.48046 0.00003 0.00000 0.00958 0.00960 -2.47086 D77 2.36690 -0.00019 0.00000 0.00778 0.00778 2.37469 D78 0.28790 0.00022 0.00000 0.01199 0.01199 0.29989 D79 -1.79182 -0.00034 0.00000 0.00638 0.00638 -1.78544 D80 -0.28772 -0.00028 0.00000 -0.00817 -0.00817 -0.29588 D81 -2.36512 0.00002 0.00000 -0.00482 -0.00482 -2.36994 D82 1.79293 0.00017 0.00000 -0.00346 -0.00346 1.78946 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.046216 0.001800 NO RMS Displacement 0.009128 0.001200 NO Predicted change in Energy=-1.175163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414054 1.369158 0.076629 2 6 0 -1.416817 -0.042264 0.077983 3 6 0 -1.741490 -0.704168 -1.091456 4 6 0 -2.744802 -0.116033 -2.061376 5 6 0 -2.746196 1.441618 -2.058583 6 6 0 -1.733932 2.028564 -1.096361 7 1 0 -0.947063 1.908868 0.896597 8 1 0 -0.951464 -0.581889 0.898990 9 1 0 -1.603915 -1.783099 -1.143508 10 1 0 -2.568080 -0.507285 -3.072391 11 1 0 -2.580677 1.836342 -3.070021 12 1 0 -1.596324 3.107462 -1.149601 13 1 0 -3.742022 1.801371 -1.765331 14 1 0 -3.743540 -0.478186 -1.780879 15 6 0 0.088902 -0.029379 -2.323074 16 6 0 0.084589 1.353969 -2.324343 17 6 0 1.949217 0.666778 -1.279169 18 8 0 1.151703 -0.478506 -1.544781 19 1 0 -0.241530 -0.687636 -3.114651 20 1 0 -0.242825 2.004690 -3.123767 21 1 0 2.245162 0.669753 -0.226409 22 8 0 1.151518 1.809890 -1.552742 23 1 0 2.839860 0.664615 -1.932445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411425 0.000000 3 C 2.402149 1.382432 0.000000 4 C 2.923653 2.519095 1.514358 0.000000 5 C 2.517734 2.921313 2.559135 1.557654 0.000000 6 C 1.383128 2.401661 2.732747 2.559767 1.514944 7 H 1.087067 2.167421 3.378080 4.010198 3.491174 8 H 2.167222 1.087106 2.144986 3.492398 4.007853 9 H 3.385485 2.134843 1.088911 2.218831 3.541323 10 H 3.843064 3.386224 2.155486 1.098390 2.204032 11 H 3.388314 3.846252 3.327633 2.203649 1.098275 12 H 2.135079 3.385256 3.814837 3.541363 2.218894 13 H 2.999843 3.493332 3.276272 2.181405 1.098676 14 H 3.505641 3.009823 2.129454 1.098777 2.181161 15 C 3.158063 2.834155 2.307068 2.847082 3.204930 16 C 2.830341 3.158300 3.015047 3.199298 2.844584 17 C 3.693659 3.697944 3.941580 4.822702 4.822320 18 O 3.553300 3.069360 2.937175 3.947278 4.375442 19 H 3.973598 3.462762 2.518625 2.775336 3.452877 20 H 3.466729 3.977371 3.703269 3.447612 2.778225 21 H 3.737761 3.742955 4.304574 5.374411 5.372736 22 O 3.071034 3.561752 3.860410 4.375979 3.947616 23 H 4.756947 4.760336 4.854854 5.640433 5.641248 6 7 8 9 10 6 C 0.000000 7 H 2.146013 0.000000 8 H 3.377594 2.490762 0.000000 9 H 3.814171 4.268970 2.457722 0.000000 10 H 3.321299 4.921215 4.288459 2.505575 0.000000 11 H 2.156214 4.290456 4.924958 4.214957 2.343662 12 H 1.088941 2.458678 4.268944 4.890571 4.208067 13 H 2.128747 3.861245 4.534947 4.219785 2.901109 14 H 3.284948 4.548317 3.871451 2.585930 1.746584 15 C 3.010428 3.898245 3.430645 2.707866 2.801683 16 C 2.295656 3.427342 3.900106 3.753214 3.325733 17 C 3.931090 3.829515 3.836339 4.317992 5.000005 18 O 3.848814 4.008080 3.225836 3.075129 4.021344 19 H 3.698446 4.830085 4.077315 2.634679 2.333913 20 H 2.516812 4.082703 4.834783 4.485682 3.423371 21 H 4.293759 3.603727 3.612692 4.655421 5.714222 22 O 2.929491 3.226933 4.019219 4.546367 4.638323 23 H 4.845510 4.887989 4.893356 5.134283 5.649659 11 12 13 14 15 11 H 0.000000 12 H 2.504538 0.000000 13 H 1.747044 2.586313 0.000000 14 H 2.893298 4.226810 2.279610 0.000000 15 C 3.341481 3.749240 4.282371 3.896539 0.000000 16 C 2.809335 2.698190 3.893022 4.278635 1.383356 17 C 5.009488 4.306343 5.823561 5.828391 2.243913 18 O 4.649251 4.535084 5.403242 4.900933 1.391762 19 H 3.441521 4.483265 4.502140 3.753250 1.081241 20 H 2.344521 2.635412 3.759131 4.497002 2.211016 21 H 5.721518 4.642383 6.284521 6.292748 3.087757 22 O 4.028909 3.065429 4.898163 5.408227 2.259530 23 H 5.661205 5.124459 6.681416 6.683571 2.863912 16 17 18 19 20 16 C 0.000000 17 C 2.245319 0.000000 18 O 2.259295 1.420653 0.000000 19 H 2.213390 3.162722 2.109343 0.000000 20 H 1.081535 3.161898 3.256404 2.692342 0.000000 21 H 3.088292 1.093570 2.062100 4.045749 4.045593 22 O 1.393402 1.420518 2.288410 3.258494 2.109564 23 H 2.867109 1.104545 2.075303 3.566674 3.566231 21 22 23 21 H 0.000000 22 O 2.062796 0.000000 23 H 1.806724 2.075170 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 0.812514 -0.700591 1.469327 2 6 0 0.817664 0.710817 1.464527 3 6 0 1.109298 1.367160 0.283306 4 6 0 2.083004 0.773111 -0.712829 5 6 0 2.081887 -0.784514 -0.703376 6 6 0 1.097052 -1.365551 0.290382 7 1 0 0.368664 -1.235972 2.304838 8 1 0 0.377278 1.254760 2.296384 9 1 0 0.972064 2.446104 0.230633 10 1 0 1.877612 1.160375 -1.719954 11 1 0 1.886372 -1.183239 -1.707866 12 1 0 0.956160 -2.444418 0.245808 13 1 0 3.085218 -1.144797 -0.437649 14 1 0 3.090077 1.134667 -0.463044 15 6 0 -0.757252 0.690414 -0.891669 16 6 0 -0.755280 -0.692933 -0.887110 17 6 0 -2.587583 0.002031 0.208858 18 8 0 -1.796224 1.144747 -0.084750 19 1 0 -0.448880 1.344707 -1.695342 20 1 0 -0.452331 -1.347632 -1.692906 21 1 0 -2.852797 0.004063 1.269779 22 8 0 -1.800079 -1.143658 -0.082866 23 1 0 -3.496840 0.003010 -0.418255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531021 0.9986437 0.9271237 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 649.0923465412 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002379 0.000173 0.001099 Ang= 0.30 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=164757679. 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) = -500.490583147 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000063784 0.000056106 -0.000108634 2 6 -0.000068217 0.000017171 0.000113709 3 6 0.000161057 -0.000084135 -0.000114395 4 6 -0.000111149 0.000027630 -0.000010043 5 6 0.000140416 0.000037713 -0.000004664 6 6 -0.000153503 -0.000062659 0.000135928 7 1 0.000044898 -0.000008385 -0.000022124 8 1 -0.000013012 -0.000004138 0.000001680 9 1 -0.000069590 -0.000012717 0.000045656 10 1 -0.000001453 0.000009829 0.000015435 11 1 0.000008187 0.000001495 -0.000008960 12 1 0.000047865 -0.000009301 -0.000026588 13 1 -0.000008241 0.000000630 -0.000009239 14 1 0.000021484 -0.000011598 0.000006613 15 6 -0.000455841 0.000042019 0.000091639 16 6 0.000245310 0.000048856 -0.000360396 17 6 0.000058763 0.000072702 0.000121073 18 8 0.000312573 -0.000083357 0.000055607 19 1 0.000047404 0.000039023 -0.000075476 20 1 -0.000064265 0.000020648 0.000050696 21 1 0.000019460 0.000026793 0.000025011 22 8 -0.000167613 -0.000118277 0.000109561 23 1 -0.000058319 -0.000006048 -0.000032090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455841 RMS 0.000107405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318397 RMS 0.000040942 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 --- -0.03894 0.00027 0.00239 0.00355 0.00467 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02835 0.03216 0.03518 Eigenvalues --- 0.03611 0.04080 0.04362 0.04648 0.05189 Eigenvalues --- 0.05190 0.05473 0.07201 0.07203 0.07504 Eigenvalues --- 0.07547 0.07942 0.08524 0.09194 0.09449 Eigenvalues --- 0.09545 0.10102 0.10658 0.10966 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18980 Eigenvalues --- 0.23132 0.25513 0.25774 0.25892 0.28658 Eigenvalues --- 0.29187 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31968 0.32741 0.33961 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37272 0.38792 0.39084 Eigenvalues --- 0.41530 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D66 D73 1 -0.56480 -0.55861 0.17554 -0.17384 -0.15686 D76 R17 D11 D5 D68 1 0.15543 0.12385 -0.11865 0.11665 0.11301 RFO step: Lambda0=1.038828745D-12 Lambda=-7.67315798D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255650 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00002 0.00000 0.00008 0.00007 2.66728 R2 2.61373 -0.00007 0.00000 -0.00109 -0.00110 2.61264 R3 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R4 2.61242 0.00007 0.00000 0.00108 0.00108 2.61349 R5 2.05433 0.00000 0.00000 -0.00009 -0.00009 2.05425 R6 2.86172 0.00005 0.00000 0.00066 0.00066 2.86239 R7 2.05774 0.00000 0.00000 0.00009 0.00009 2.05783 R8 4.35973 0.00001 0.00000 -0.01518 -0.01519 4.34454 R9 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R10 2.07566 -0.00002 0.00000 0.00000 0.00000 2.07565 R11 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R12 2.86283 -0.00006 0.00000 -0.00075 -0.00075 2.86208 R13 2.07544 0.00001 0.00000 -0.00005 -0.00005 2.07539 R14 2.07620 0.00001 0.00000 0.00019 0.00019 2.07639 R15 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R16 4.33816 -0.00005 0.00000 0.01517 0.01517 4.35333 R17 2.61416 -0.00002 0.00000 0.00004 0.00005 2.61421 R18 2.63005 0.00032 0.00000 0.00273 0.00273 2.63278 R19 2.04325 0.00002 0.00000 0.00039 0.00039 2.04364 R20 2.04380 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R21 2.63315 -0.00005 0.00000 -0.00155 -0.00155 2.63160 R22 2.68465 0.00004 0.00000 -0.00043 -0.00043 2.68421 R23 2.06655 0.00003 0.00000 0.00011 0.00011 2.06666 R24 2.68439 -0.00002 0.00000 0.00045 0.00044 2.68483 R25 2.08729 -0.00003 0.00000 -0.00018 -0.00018 2.08711 A1 2.06816 0.00003 0.00000 0.00086 0.00086 2.06902 A2 2.09047 -0.00002 0.00000 -0.00027 -0.00027 2.09020 A3 2.09711 -0.00001 0.00000 -0.00017 -0.00017 2.09693 A4 2.06968 -0.00002 0.00000 -0.00084 -0.00084 2.06884 A5 2.09010 0.00002 0.00000 0.00020 0.00020 2.09029 A6 2.09639 0.00000 0.00000 0.00002 0.00002 2.09641 A7 2.10767 -0.00002 0.00000 -0.00066 -0.00067 2.10700 A8 2.07736 0.00000 0.00000 -0.00076 -0.00076 2.07659 A9 1.69635 -0.00002 0.00000 0.00282 0.00282 1.69917 A10 2.02406 0.00002 0.00000 -0.00101 -0.00101 2.02305 A11 1.64098 -0.00001 0.00000 0.00154 0.00154 1.64252 A12 1.73559 0.00005 0.00000 0.00156 0.00156 1.73715 A13 1.96906 -0.00002 0.00000 -0.00013 -0.00013 1.96892 A14 1.92261 0.00000 0.00000 -0.00050 -0.00050 1.92210 A15 1.88673 0.00000 0.00000 0.00013 0.00013 1.88686 A16 1.93692 0.00000 0.00000 -0.00019 -0.00019 1.93673 A17 1.90533 0.00002 0.00000 0.00050 0.00050 1.90582 A18 1.83777 0.00000 0.00000 0.00025 0.00025 1.83801 A19 1.96923 0.00002 0.00000 0.00019 0.00019 1.96943 A20 1.93651 0.00000 0.00000 0.00013 0.00013 1.93664 A21 1.90576 -0.00001 0.00000 -0.00042 -0.00042 1.90534 A22 1.92302 0.00000 0.00000 0.00046 0.00046 1.92348 A23 1.88519 -0.00001 0.00000 -0.00018 -0.00018 1.88501 A24 1.83872 0.00000 0.00000 -0.00024 -0.00024 1.83848 A25 2.10421 0.00003 0.00000 0.00079 0.00078 2.10500 A26 2.07669 -0.00001 0.00000 0.00077 0.00076 2.07746 A27 1.70151 0.00000 0.00000 -0.00314 -0.00314 1.69837 A28 2.02333 0.00000 0.00000 0.00099 0.00099 2.02432 A29 1.64657 -0.00001 0.00000 -0.00161 -0.00161 1.64497 A30 1.73644 -0.00003 0.00000 -0.00129 -0.00129 1.73515 A31 1.86555 0.00001 0.00000 0.00401 0.00401 1.86955 A32 1.78538 0.00002 0.00000 0.00218 0.00218 1.78755 A33 1.54109 0.00004 0.00000 0.00519 0.00521 1.54630 A34 1.90244 -0.00004 0.00000 -0.00142 -0.00143 1.90101 A35 2.22329 -0.00004 0.00000 -0.00318 -0.00322 2.22007 A36 2.03343 0.00004 0.00000 -0.00152 -0.00155 2.03188 A37 1.87113 0.00000 0.00000 -0.00399 -0.00399 1.86714 A38 1.54957 -0.00001 0.00000 -0.00442 -0.00441 1.54516 A39 1.78666 -0.00009 0.00000 -0.00293 -0.00293 1.78374 A40 2.21841 0.00003 0.00000 0.00346 0.00342 2.22183 A41 1.90107 0.00000 0.00000 0.00134 0.00133 1.90240 A42 2.03113 0.00002 0.00000 0.00144 0.00141 2.03254 A43 1.91145 0.00003 0.00000 0.00118 0.00118 1.91262 A44 1.87286 -0.00003 0.00000 0.00009 0.00008 1.87293 A45 1.91825 -0.00001 0.00000 -0.00053 -0.00053 1.91772 A46 1.91259 0.00002 0.00000 -0.00054 -0.00054 1.91205 A47 1.92961 0.00002 0.00000 0.00039 0.00039 1.93000 A48 1.91822 -0.00004 0.00000 -0.00058 -0.00058 1.91764 A49 1.84739 -0.00003 0.00000 0.00078 0.00078 1.84818 A50 1.84765 0.00011 0.00000 0.00003 0.00003 1.84768 D1 -0.00225 0.00004 0.00000 0.00638 0.00638 0.00413 D2 2.89208 0.00002 0.00000 0.00360 0.00360 2.89568 D3 -2.89477 0.00003 0.00000 0.00457 0.00457 -2.89020 D4 -0.00044 0.00001 0.00000 0.00179 0.00179 0.00135 D5 0.58543 -0.00004 0.00000 -0.00458 -0.00459 0.58084 D6 -2.98933 0.00000 0.00000 0.00231 0.00231 -2.98703 D7 -1.15245 -0.00003 0.00000 -0.00092 -0.00091 -1.15337 D8 -2.80621 -0.00003 0.00000 -0.00278 -0.00278 -2.80899 D9 -0.09779 0.00001 0.00000 0.00411 0.00411 -0.09368 D10 1.73909 -0.00003 0.00000 0.00089 0.00089 1.73998 D11 -0.57706 -0.00002 0.00000 -0.00418 -0.00418 -0.58124 D12 2.98469 0.00001 0.00000 0.00259 0.00259 2.98729 D13 1.15178 -0.00004 0.00000 -0.00075 -0.00075 1.15103 D14 2.81271 0.00001 0.00000 -0.00141 -0.00141 2.81130 D15 0.09128 0.00003 0.00000 0.00536 0.00536 0.09663 D16 -1.74164 -0.00002 0.00000 0.00202 0.00202 -1.73962 D17 0.54222 0.00000 0.00000 0.00036 0.00036 0.54258 D18 2.71731 -0.00001 0.00000 -0.00037 -0.00037 2.71695 D19 -1.56642 -0.00001 0.00000 -0.00027 -0.00027 -1.56669 D20 -3.00734 -0.00002 0.00000 -0.00616 -0.00616 -3.01350 D21 -0.83225 -0.00003 0.00000 -0.00689 -0.00689 -0.83913 D22 1.16721 -0.00003 0.00000 -0.00679 -0.00679 1.16042 D23 -1.21763 0.00003 0.00000 -0.00379 -0.00379 -1.22142 D24 0.95747 0.00002 0.00000 -0.00452 -0.00452 0.95294 D25 2.95692 0.00002 0.00000 -0.00442 -0.00442 2.95250 D26 -0.99908 0.00000 0.00000 -0.00139 -0.00140 -1.00048 D27 0.99902 -0.00003 0.00000 -0.00052 -0.00052 0.99850 D28 3.03716 0.00002 0.00000 -0.00072 -0.00073 3.03643 D29 1.12520 -0.00003 0.00000 -0.00132 -0.00132 1.12388 D30 3.12330 -0.00006 0.00000 -0.00044 -0.00044 3.12286 D31 -1.12175 0.00000 0.00000 -0.00065 -0.00065 -1.12240 D32 -3.11291 -0.00001 0.00000 -0.00175 -0.00176 -3.11466 D33 -1.11480 -0.00004 0.00000 -0.00088 -0.00088 -1.11568 D34 0.92333 0.00002 0.00000 -0.00108 -0.00109 0.92224 D35 0.01003 -0.00002 0.00000 0.00107 0.00107 0.01110 D36 2.17764 -0.00001 0.00000 0.00192 0.00192 2.17956 D37 -2.08643 -0.00001 0.00000 0.00146 0.00146 -2.08497 D38 -2.15722 -0.00001 0.00000 0.00198 0.00198 -2.15524 D39 0.01039 0.00000 0.00000 0.00283 0.00283 0.01322 D40 2.02950 0.00000 0.00000 0.00237 0.00237 2.03187 D41 2.10803 -0.00002 0.00000 0.00149 0.00149 2.10952 D42 -2.00755 -0.00001 0.00000 0.00235 0.00235 -2.00520 D43 0.01156 -0.00001 0.00000 0.00188 0.00188 0.01345 D44 -0.55927 0.00002 0.00000 0.00073 0.00073 -0.55853 D45 3.00288 -0.00001 0.00000 -0.00591 -0.00591 2.99697 D46 1.20946 0.00002 0.00000 -0.00381 -0.00380 1.20566 D47 -2.73427 0.00001 0.00000 0.00007 0.00007 -2.73420 D48 0.82788 -0.00003 0.00000 -0.00657 -0.00657 0.82131 D49 -0.96554 0.00001 0.00000 -0.00447 -0.00447 -0.97001 D50 1.54897 0.00002 0.00000 0.00021 0.00021 1.54918 D51 -1.17207 -0.00002 0.00000 -0.00643 -0.00643 -1.17850 D52 -2.96549 0.00001 0.00000 -0.00433 -0.00433 -2.96982 D53 0.99360 -0.00001 0.00000 -0.00128 -0.00127 0.99232 D54 -3.04351 0.00002 0.00000 -0.00014 -0.00013 -3.04364 D55 -1.00567 0.00003 0.00000 0.00005 0.00004 -1.00562 D56 -1.12910 -0.00003 0.00000 -0.00123 -0.00123 -1.13033 D57 1.11698 0.00000 0.00000 -0.00009 -0.00009 1.11689 D58 -3.12837 0.00000 0.00000 0.00009 0.00009 -3.12828 D59 3.10835 -0.00002 0.00000 -0.00166 -0.00166 3.10669 D60 -0.92876 0.00000 0.00000 -0.00053 -0.00052 -0.92928 D61 1.10908 0.00001 0.00000 -0.00034 -0.00034 1.10874 D62 0.00318 0.00002 0.00000 0.00158 0.00158 0.00476 D63 -1.77551 0.00002 0.00000 0.00921 0.00923 -1.76628 D64 1.92432 -0.00008 0.00000 -0.00309 -0.00309 1.92123 D65 -1.91443 0.00000 0.00000 -0.00219 -0.00219 -1.91662 D66 2.59006 0.00001 0.00000 0.00544 0.00546 2.59552 D67 0.00670 -0.00009 0.00000 -0.00686 -0.00686 -0.00015 D68 1.76812 0.00007 0.00000 0.01043 0.01042 1.77854 D69 -0.01057 0.00007 0.00000 0.01806 0.01807 0.00749 D70 -2.59393 -0.00003 0.00000 0.00576 0.00575 -2.58818 D71 -2.16115 0.00008 0.00000 0.00169 0.00170 -2.15946 D72 -0.19026 0.00009 0.00000 0.00667 0.00667 -0.18360 D73 2.47644 0.00000 0.00000 -0.00499 -0.00500 2.47144 D74 2.15695 0.00003 0.00000 -0.00129 -0.00129 2.15566 D75 0.17971 0.00007 0.00000 0.00405 0.00406 0.18377 D76 -2.47086 -0.00002 0.00000 -0.00750 -0.00749 -2.47835 D77 2.37469 -0.00003 0.00000 -0.00408 -0.00408 2.37061 D78 0.29989 -0.00006 0.00000 -0.00412 -0.00413 0.29577 D79 -1.78544 0.00001 0.00000 -0.00318 -0.00318 -1.78861 D80 -0.29588 -0.00002 0.00000 0.00010 0.00010 -0.29578 D81 -2.36994 -0.00006 0.00000 -0.00105 -0.00105 -2.37099 D82 1.78946 -0.00008 0.00000 -0.00081 -0.00081 1.78865 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008987 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-3.844369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413068 1.370272 0.076167 2 6 0 -1.416170 -0.041188 0.077750 3 6 0 -1.738187 -0.702469 -1.093449 4 6 0 -2.743037 -0.114923 -2.062681 5 6 0 -2.748218 1.442700 -2.056834 6 6 0 -1.736880 2.030342 -1.094686 7 1 0 -0.944277 1.909761 0.895308 8 1 0 -0.950906 -0.580956 0.898652 9 1 0 -1.602990 -1.781808 -1.144225 10 1 0 -2.564251 -0.503565 -3.074338 11 1 0 -2.585433 1.839923 -3.067709 12 1 0 -1.597202 3.108856 -1.149231 13 1 0 -3.744775 1.799051 -1.761541 14 1 0 -3.740791 -0.480532 -1.783581 15 6 0 0.086332 -0.032090 -2.321159 16 6 0 0.086578 1.351274 -2.327903 17 6 0 1.948463 0.665425 -1.277903 18 8 0 1.151864 -0.480228 -1.543447 19 1 0 -0.239772 -0.689762 -3.115293 20 1 0 -0.244779 2.002752 -3.124803 21 1 0 2.242702 0.671219 -0.224615 22 8 0 1.151168 1.808222 -1.555157 23 1 0 2.839845 0.662358 -1.930009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411465 0.000000 3 C 2.402073 1.383002 0.000000 4 C 2.923917 2.519416 1.514710 0.000000 5 C 2.517452 2.921083 2.559302 1.557643 0.000000 6 C 1.382549 2.401811 2.732811 2.559595 1.514549 7 H 1.087109 2.167323 3.377750 4.010559 3.491060 8 H 2.167341 1.087060 2.145470 3.492623 4.007545 9 H 3.385415 2.134920 1.088958 2.218507 3.541449 10 H 3.842157 3.386376 2.155427 1.098389 2.203885 11 H 3.388062 3.847034 3.328556 2.203711 1.098250 12 H 2.134989 3.385415 3.814339 3.541197 2.219156 13 H 2.999647 3.491686 3.275720 2.181160 1.098776 14 H 3.507483 3.010222 2.129780 1.098672 2.181442 15 C 3.156262 2.830611 2.299032 2.842358 3.206174 16 C 2.833522 3.159805 3.011893 3.197936 2.849194 17 C 3.691911 3.695654 3.936565 4.820269 4.823868 18 O 3.553361 3.068524 2.933306 3.946303 4.378568 19 H 3.975648 3.464114 2.516598 2.775746 3.458328 20 H 3.465709 3.975701 3.697957 3.442955 2.778745 21 H 3.734139 3.739826 4.299926 5.371601 5.372290 22 O 3.070557 3.560608 3.855530 4.372744 3.948480 23 H 4.755329 4.758124 4.849841 5.638292 5.643711 6 7 8 9 10 6 C 0.000000 7 H 2.145422 0.000000 8 H 3.377873 2.490728 0.000000 9 H 3.814822 4.268640 2.457765 0.000000 10 H 3.320279 4.920016 4.288767 2.506644 0.000000 11 H 2.156183 4.289962 4.925886 4.216861 2.343593 12 H 1.088888 2.458512 4.269219 4.890670 4.206044 13 H 2.128341 3.861851 4.532854 4.217923 2.901571 14 H 3.285532 4.550873 3.871423 2.583077 1.746662 15 C 3.013629 3.895973 3.426995 2.701943 2.795560 16 C 2.303683 3.429819 3.901351 3.751257 3.320314 17 C 3.934249 3.826116 3.833693 4.315048 4.995829 18 O 3.853464 4.006667 3.224226 3.072899 4.019164 19 H 3.704477 4.831022 4.077905 2.633636 2.332284 20 H 2.519623 4.081573 4.833462 4.482223 3.415278 21 H 4.294334 3.597923 3.609543 4.653211 5.710327 22 O 2.932949 3.225830 4.018465 4.543409 4.632127 23 H 4.849284 4.884466 4.890495 5.131295 5.645629 11 12 13 14 15 11 H 0.000000 12 H 2.503467 0.000000 13 H 1.746945 2.588934 0.000000 14 H 2.892809 4.228602 2.279694 0.000000 15 C 3.346655 3.751432 4.282947 3.890624 0.000000 16 C 2.815267 2.704344 3.898786 4.277914 1.383380 17 C 5.013887 4.307975 5.825115 5.825508 2.245538 18 O 4.655519 4.538093 5.405529 4.898544 1.393205 19 H 3.450173 4.487484 4.506870 3.751582 1.081446 20 H 2.347005 2.637308 3.761641 4.493069 2.212705 21 H 5.723630 4.641320 6.283631 6.289602 3.088701 22 O 4.031253 3.067566 4.900299 5.405722 2.259952 23 H 5.666980 5.126632 6.684136 6.680749 2.866547 16 17 18 19 20 16 C 0.000000 17 C 2.244884 0.000000 18 O 2.259337 1.420424 0.000000 19 H 2.211857 3.162421 2.109800 0.000000 20 H 1.081329 3.163825 3.258295 2.692535 0.000000 21 H 3.087906 1.093630 2.062784 4.046105 4.046187 22 O 1.392583 1.420751 2.288480 3.257093 2.109572 23 H 2.865904 1.104451 2.074660 3.566114 3.569187 21 22 23 21 H 0.000000 22 O 2.062660 0.000000 23 H 1.806938 2.074885 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 0.812485 -0.704094 1.467480 2 6 0 0.815494 0.707367 1.466359 3 6 0 1.103486 1.366489 0.285126 4 6 0 2.079982 0.777191 -0.711634 5 6 0 2.085482 -0.780418 -0.703054 6 6 0 1.102411 -1.366319 0.288989 7 1 0 0.367600 -1.242084 2.300817 8 1 0 0.374079 1.248635 2.299354 9 1 0 0.966774 2.445726 0.236276 10 1 0 1.872015 1.163949 -1.718423 11 1 0 1.893609 -1.179522 -1.708068 12 1 0 0.961321 -2.444939 0.240498 13 1 0 3.090186 -1.136177 -0.436006 14 1 0 3.085345 1.143361 -0.462144 15 6 0 -0.755664 0.693754 -0.888134 16 6 0 -0.755968 -0.689620 -0.892306 17 6 0 -2.586819 -0.001908 0.209756 18 8 0 -1.798334 1.143286 -0.080805 19 1 0 -0.452695 1.349966 -1.692573 20 1 0 -0.447702 -1.342560 -1.697235 21 1 0 -2.850515 -0.005761 1.271112 22 8 0 -1.797752 -1.145181 -0.088291 23 1 0 -3.496663 -0.000089 -0.416337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529397 0.9988376 0.9273069 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 649.0990965536 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000129 -0.000740 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490584261 A.U. after 9 cycles NFock= 9 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 0.000031818 -0.000027780 0.000093481 2 6 -0.000007202 -0.000032050 -0.000122804 3 6 -0.000037695 0.000017846 0.000115754 4 6 0.000051397 0.000002211 -0.000008896 5 6 -0.000053034 0.000011730 0.000009497 6 6 0.000031787 0.000015817 -0.000085424 7 1 0.000000036 -0.000006902 -0.000006020 8 1 -0.000004495 -0.000005636 0.000008387 9 1 0.000037532 0.000008776 -0.000014693 10 1 -0.000030744 -0.000003743 -0.000001244 11 1 0.000034380 -0.000002237 -0.000004471 12 1 -0.000036704 0.000010917 0.000025148 13 1 0.000002278 0.000008507 -0.000039133 14 1 -0.000003304 0.000005345 0.000031874 15 6 0.000347602 0.000033013 -0.000045775 16 6 -0.000142878 -0.000025940 0.000089307 17 6 -0.000015743 0.000058140 -0.000105124 18 8 -0.000248453 -0.000001956 0.000018279 19 1 -0.000048623 -0.000008857 0.000032764 20 1 0.000046975 -0.000021127 -0.000033910 21 1 -0.000003109 -0.000025808 -0.000008612 22 8 0.000005358 -0.000032379 0.000034185 23 1 0.000042823 0.000022115 0.000017428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347602 RMS 0.000066784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184696 RMS 0.000024192 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00035 0.00331 0.00376 0.00536 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02302 Eigenvalues --- 0.02389 0.02530 0.02835 0.03216 0.03541 Eigenvalues --- 0.03626 0.04080 0.04362 0.04651 0.05189 Eigenvalues --- 0.05190 0.05474 0.07198 0.07203 0.07504 Eigenvalues --- 0.07545 0.07947 0.08524 0.09196 0.09468 Eigenvalues --- 0.09552 0.10133 0.10659 0.10972 0.11803 Eigenvalues --- 0.11868 0.12645 0.14570 0.18601 0.18981 Eigenvalues --- 0.23140 0.25514 0.25813 0.25893 0.28658 Eigenvalues --- 0.29234 0.29886 0.30412 0.31509 0.31909 Eigenvalues --- 0.31976 0.32748 0.33969 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37326 0.38792 0.39095 Eigenvalues --- 0.41578 0.41597 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D66 D70 D76 1 -0.56200 -0.56121 -0.17533 0.17399 0.15688 D73 R17 D11 D5 D17 1 -0.15611 0.12383 -0.11795 0.11739 0.11321 RFO step: Lambda0=1.044893811D-08 Lambda=-4.46363628D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635865 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 0.00000 -0.00001 2.66727 R2 2.61264 0.00007 0.00000 0.00036 0.00036 2.61300 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 2.61349 -0.00009 0.00000 -0.00035 -0.00035 2.61314 R5 2.05425 0.00001 0.00000 0.00005 0.00005 2.05429 R6 2.86239 0.00000 0.00000 -0.00010 -0.00010 2.86229 R7 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R8 4.34454 0.00001 0.00000 0.00355 0.00355 4.34809 R9 2.94352 0.00000 0.00000 -0.00002 -0.00001 2.94350 R10 2.07565 0.00000 0.00000 -0.00015 -0.00015 2.07550 R11 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R12 2.86208 0.00000 0.00000 0.00012 0.00012 2.86220 R13 2.07539 0.00001 0.00000 0.00017 0.00017 2.07556 R14 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07629 R15 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R16 4.35333 -0.00001 0.00000 -0.00311 -0.00311 4.35022 R17 2.61421 -0.00004 0.00000 0.00001 0.00000 2.61421 R18 2.63278 -0.00018 0.00000 -0.00041 -0.00041 2.63236 R19 2.04364 0.00000 0.00000 -0.00012 -0.00012 2.04351 R20 2.04341 0.00000 0.00000 0.00011 0.00011 2.04353 R21 2.63160 -0.00002 0.00000 0.00002 0.00002 2.63162 R22 2.68421 0.00003 0.00000 -0.00022 -0.00022 2.68400 R23 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 R24 2.68483 -0.00005 0.00000 0.00021 0.00021 2.68504 R25 2.08711 0.00003 0.00000 0.00001 0.00001 2.08712 A1 2.06902 -0.00003 0.00000 0.00003 0.00002 2.06904 A2 2.09020 0.00001 0.00000 -0.00001 0.00000 2.09020 A3 2.09693 0.00002 0.00000 -0.00034 -0.00033 2.09660 A4 2.06884 0.00003 0.00000 0.00000 -0.00001 2.06883 A5 2.09029 -0.00001 0.00000 0.00002 0.00002 2.09032 A6 2.09641 -0.00001 0.00000 0.00040 0.00040 2.09681 A7 2.10700 0.00001 0.00000 -0.00138 -0.00139 2.10561 A8 2.07659 -0.00001 0.00000 0.00056 0.00056 2.07715 A9 1.69917 0.00000 0.00000 0.00016 0.00017 1.69934 A10 2.02305 0.00000 0.00000 0.00075 0.00076 2.02381 A11 1.64252 0.00000 0.00000 0.00158 0.00157 1.64409 A12 1.73715 -0.00001 0.00000 -0.00162 -0.00162 1.73553 A13 1.96892 0.00002 0.00000 0.00031 0.00027 1.96920 A14 1.92210 0.00000 0.00000 0.00075 0.00076 1.92287 A15 1.88686 -0.00001 0.00000 -0.00105 -0.00104 1.88582 A16 1.93673 -0.00001 0.00000 -0.00010 -0.00009 1.93665 A17 1.90582 0.00000 0.00000 -0.00027 -0.00026 1.90556 A18 1.83801 0.00000 0.00000 0.00032 0.00032 1.83833 A19 1.96943 -0.00003 0.00000 -0.00021 -0.00024 1.96919 A20 1.93664 0.00001 0.00000 0.00010 0.00011 1.93674 A21 1.90534 0.00001 0.00000 0.00019 0.00020 1.90554 A22 1.92348 0.00000 0.00000 -0.00075 -0.00074 1.92275 A23 1.88501 0.00001 0.00000 0.00100 0.00101 1.88602 A24 1.83848 -0.00001 0.00000 -0.00031 -0.00031 1.83817 A25 2.10500 0.00000 0.00000 0.00133 0.00133 2.10632 A26 2.07746 0.00000 0.00000 -0.00049 -0.00049 2.07697 A27 1.69837 -0.00002 0.00000 0.00006 0.00006 1.69844 A28 2.02432 -0.00001 0.00000 -0.00078 -0.00077 2.02355 A29 1.64497 0.00001 0.00000 -0.00163 -0.00164 1.64333 A30 1.73515 0.00002 0.00000 0.00146 0.00146 1.73661 A31 1.86955 -0.00001 0.00000 -0.00083 -0.00085 1.86871 A32 1.78755 -0.00005 0.00000 -0.00209 -0.00208 1.78547 A33 1.54630 0.00000 0.00000 -0.00039 -0.00038 1.54591 A34 1.90101 0.00004 0.00000 0.00060 0.00060 1.90161 A35 2.22007 0.00000 0.00000 0.00090 0.00090 2.22097 A36 2.03188 -0.00001 0.00000 0.00019 0.00019 2.03207 A37 1.86714 0.00002 0.00000 0.00084 0.00082 1.86796 A38 1.54516 0.00001 0.00000 -0.00007 -0.00007 1.54509 A39 1.78374 -0.00001 0.00000 0.00272 0.00273 1.78647 A40 2.22183 -0.00001 0.00000 -0.00094 -0.00094 2.22089 A41 1.90240 -0.00001 0.00000 -0.00051 -0.00051 1.90189 A42 2.03254 0.00001 0.00000 -0.00027 -0.00027 2.03227 A43 1.91262 -0.00003 0.00000 0.00000 0.00000 1.91263 A44 1.87293 0.00000 0.00000 0.00007 0.00007 1.87300 A45 1.91772 0.00004 0.00000 -0.00001 -0.00001 1.91771 A46 1.91205 0.00000 0.00000 -0.00014 -0.00014 1.91191 A47 1.93000 -0.00002 0.00000 -0.00009 -0.00009 1.92990 A48 1.91764 0.00002 0.00000 0.00018 0.00018 1.91782 A49 1.84818 -0.00001 0.00000 -0.00018 -0.00019 1.84799 A50 1.84768 -0.00003 0.00000 0.00001 0.00001 1.84768 D1 0.00413 0.00000 0.00000 -0.00522 -0.00522 -0.00108 D2 2.89568 0.00000 0.00000 -0.00331 -0.00331 2.89238 D3 -2.89020 0.00000 0.00000 -0.00375 -0.00375 -2.89395 D4 0.00135 0.00000 0.00000 -0.00184 -0.00184 -0.00049 D5 0.58084 0.00000 0.00000 0.00014 0.00013 0.58098 D6 -2.98703 -0.00001 0.00000 0.00012 0.00011 -2.98691 D7 -1.15337 0.00000 0.00000 0.00173 0.00174 -1.15163 D8 -2.80899 0.00000 0.00000 -0.00128 -0.00129 -2.81028 D9 -0.09368 -0.00001 0.00000 -0.00131 -0.00131 -0.09498 D10 1.73998 0.00000 0.00000 0.00031 0.00032 1.74030 D11 -0.58124 0.00001 0.00000 -0.00003 -0.00002 -0.58126 D12 2.98729 -0.00001 0.00000 -0.00002 -0.00002 2.98727 D13 1.15103 0.00001 0.00000 0.00163 0.00162 1.15265 D14 2.81130 0.00000 0.00000 -0.00189 -0.00188 2.80941 D15 0.09663 -0.00001 0.00000 -0.00188 -0.00188 0.09476 D16 -1.73962 0.00000 0.00000 -0.00023 -0.00023 -1.73986 D17 0.54258 0.00000 0.00000 0.01073 0.01073 0.55331 D18 2.71695 0.00000 0.00000 0.01140 0.01140 2.72834 D19 -1.56669 0.00000 0.00000 0.01160 0.01160 -1.55509 D20 -3.01350 0.00001 0.00000 0.01069 0.01069 -3.00280 D21 -0.83913 0.00002 0.00000 0.01137 0.01137 -0.82776 D22 1.16042 0.00001 0.00000 0.01156 0.01157 1.17199 D23 -1.22142 0.00000 0.00000 0.00982 0.00982 -1.21160 D24 0.95294 0.00001 0.00000 0.01049 0.01049 0.96343 D25 2.95250 0.00000 0.00000 0.01069 0.01069 2.96319 D26 -1.00048 -0.00001 0.00000 0.00653 0.00652 -0.99395 D27 0.99850 0.00001 0.00000 0.00596 0.00596 1.00446 D28 3.03643 -0.00001 0.00000 0.00589 0.00589 3.04232 D29 1.12388 -0.00001 0.00000 0.00545 0.00544 1.12932 D30 3.12286 0.00001 0.00000 0.00489 0.00488 3.12773 D31 -1.12240 0.00000 0.00000 0.00481 0.00481 -1.11760 D32 -3.11466 0.00000 0.00000 0.00631 0.00630 -3.10836 D33 -1.11568 0.00002 0.00000 0.00574 0.00574 -1.10994 D34 0.92224 0.00000 0.00000 0.00567 0.00567 0.92791 D35 0.01110 0.00000 0.00000 -0.01474 -0.01474 -0.00364 D36 2.17956 -0.00001 0.00000 -0.01580 -0.01581 2.16376 D37 -2.08497 -0.00001 0.00000 -0.01601 -0.01600 -2.10098 D38 -2.15524 -0.00001 0.00000 -0.01589 -0.01588 -2.17113 D39 0.01322 -0.00002 0.00000 -0.01695 -0.01695 -0.00373 D40 2.03187 -0.00002 0.00000 -0.01715 -0.01715 2.01472 D41 2.10952 -0.00001 0.00000 -0.01606 -0.01606 2.09345 D42 -2.00520 -0.00002 0.00000 -0.01712 -0.01713 -2.02233 D43 0.01345 -0.00001 0.00000 -0.01733 -0.01733 -0.00388 D44 -0.55853 0.00001 0.00000 0.01059 0.01058 -0.54795 D45 2.99697 0.00002 0.00000 0.01056 0.01056 3.00753 D46 1.20566 -0.00001 0.00000 0.00990 0.00990 1.21556 D47 -2.73420 0.00001 0.00000 0.01118 0.01118 -2.72302 D48 0.82131 0.00002 0.00000 0.01115 0.01116 0.83246 D49 -0.97001 0.00000 0.00000 0.01050 0.01050 -0.95951 D50 1.54918 0.00001 0.00000 0.01138 0.01138 1.56056 D51 -1.17850 0.00002 0.00000 0.01136 0.01136 -1.16715 D52 -2.96982 0.00000 0.00000 0.01070 0.01070 -2.95912 D53 0.99232 0.00000 0.00000 0.00641 0.00642 0.99874 D54 -3.04364 -0.00001 0.00000 0.00556 0.00556 -3.03808 D55 -1.00562 0.00000 0.00000 0.00549 0.00549 -1.00013 D56 -1.13033 -0.00001 0.00000 0.00536 0.00538 -1.12496 D57 1.11689 -0.00001 0.00000 0.00451 0.00452 1.12141 D58 -3.12828 0.00000 0.00000 0.00444 0.00445 -3.12383 D59 3.10669 0.00000 0.00000 0.00629 0.00629 3.11298 D60 -0.92928 -0.00001 0.00000 0.00544 0.00544 -0.92384 D61 1.10874 0.00000 0.00000 0.00536 0.00536 1.11411 D62 0.00476 -0.00001 0.00000 -0.00749 -0.00749 -0.00273 D63 -1.76628 -0.00004 0.00000 -0.00766 -0.00765 -1.77394 D64 1.92123 -0.00002 0.00000 -0.00419 -0.00419 1.91704 D65 -1.91662 0.00004 0.00000 -0.00496 -0.00496 -1.92158 D66 2.59552 0.00001 0.00000 -0.00513 -0.00512 2.59040 D67 -0.00015 0.00003 0.00000 -0.00166 -0.00166 -0.00182 D68 1.77854 -0.00002 0.00000 -0.00829 -0.00829 1.77025 D69 0.00749 -0.00005 0.00000 -0.00845 -0.00845 -0.00096 D70 -2.58818 -0.00003 0.00000 -0.00499 -0.00499 -2.59317 D71 -2.15946 -0.00002 0.00000 0.00296 0.00297 -2.15649 D72 -0.18360 -0.00005 0.00000 0.00128 0.00128 -0.18232 D73 2.47144 0.00001 0.00000 0.00444 0.00444 2.47588 D74 2.15566 0.00001 0.00000 0.00334 0.00333 2.15899 D75 0.18377 0.00000 0.00000 0.00133 0.00133 0.18509 D76 -2.47835 0.00002 0.00000 0.00459 0.00459 -2.47376 D77 2.37061 0.00002 0.00000 -0.00061 -0.00061 2.37000 D78 0.29577 0.00005 0.00000 -0.00048 -0.00048 0.29529 D79 -1.78861 0.00001 0.00000 -0.00073 -0.00073 -1.78934 D80 -0.29578 -0.00002 0.00000 -0.00057 -0.00058 -0.29636 D81 -2.37099 0.00002 0.00000 -0.00054 -0.00054 -2.37153 D82 1.78865 0.00004 0.00000 -0.00045 -0.00045 1.78820 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.029299 0.001800 NO RMS Displacement 0.006359 0.001200 NO Predicted change in Energy=-2.239386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416083 1.370545 0.076637 2 6 0 -1.413841 -0.040914 0.077646 3 6 0 -1.736102 -0.702832 -1.092904 4 6 0 -2.745725 -0.117067 -2.058166 5 6 0 -2.745425 1.440565 -2.061446 6 6 0 -1.739119 2.029980 -1.095014 7 1 0 -0.950468 1.911458 0.896622 8 1 0 -0.946141 -0.579285 0.898113 9 1 0 -1.597139 -1.781589 -1.145036 10 1 0 -2.576779 -0.512141 -3.068934 11 1 0 -2.572559 1.831426 -3.073223 12 1 0 -1.603085 3.109064 -1.148251 13 1 0 -3.743147 1.802324 -1.777046 14 1 0 -3.742459 -0.477245 -1.768378 15 6 0 0.086179 -0.027669 -2.324825 16 6 0 0.087015 1.355711 -2.323824 17 6 0 1.948794 0.662351 -1.278366 18 8 0 1.152003 -0.481331 -1.551117 19 1 0 -0.243509 -0.681479 -3.120578 20 1 0 -0.241141 2.011008 -3.118999 21 1 0 2.243296 0.661262 -0.225153 22 8 0 1.151575 1.807201 -1.547821 23 1 0 2.840076 0.663293 -1.930626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411461 0.000000 3 C 2.401901 1.382814 0.000000 4 C 2.922040 2.518215 1.514658 0.000000 5 C 2.518621 2.922946 2.559484 1.557635 0.000000 6 C 1.382741 2.401987 2.732814 2.559438 1.514613 7 H 1.087088 2.167301 3.377862 4.008570 3.491960 8 H 2.167373 1.087085 2.145565 3.491666 4.009515 9 H 3.385442 2.135064 1.088919 2.218939 3.541278 10 H 3.845301 3.387543 2.155875 1.098308 2.203755 11 H 3.386955 3.843990 3.323219 2.203849 1.098338 12 H 2.134893 3.385410 3.814618 3.541396 2.218728 13 H 3.006294 3.501867 3.282086 2.181270 1.098728 14 H 3.497204 3.003440 2.128996 1.098719 2.181276 15 C 3.158925 2.832331 2.300908 2.845835 3.200478 16 C 2.832267 3.157560 3.012726 3.203757 2.845831 17 C 3.695939 3.693327 3.934028 4.822249 4.822295 18 O 3.560069 3.070894 2.932605 3.947413 4.375393 19 H 3.975916 3.465347 2.517886 2.776394 3.447378 20 H 3.464501 3.975443 3.702012 3.453550 2.777635 21 H 3.739681 3.736227 4.295271 5.371784 5.372767 22 O 3.069593 3.555142 3.853037 4.376323 3.947764 23 H 4.758592 4.756561 4.848658 5.641489 5.640841 6 7 8 9 10 6 C 0.000000 7 H 2.145375 0.000000 8 H 3.377815 2.490748 0.000000 9 H 3.814540 4.269093 2.458413 0.000000 10 H 3.325720 4.923857 4.289634 2.504511 0.000000 11 H 2.155772 4.289202 4.922223 4.209896 2.343575 12 H 1.088927 2.457982 4.268853 4.890658 4.213102 13 H 2.129113 3.867748 4.544423 4.224833 2.895883 14 H 3.279171 4.539091 3.865227 2.586941 1.746847 15 C 3.012983 3.900330 3.428891 2.702165 2.807090 16 C 2.302037 3.428775 3.897756 3.750809 3.337642 17 C 3.937605 3.833609 3.828755 4.308627 5.006633 18 O 3.856591 4.017120 3.226535 3.068119 4.025982 19 H 3.700238 4.833323 4.080933 2.635398 2.339976 20 H 2.518096 4.079003 4.831546 4.485427 3.438603 21 H 4.299963 3.608531 3.601832 4.643561 5.718137 22 O 2.934412 3.225640 4.009779 4.538401 4.646908 23 H 4.851299 4.890754 4.886840 5.126742 5.658596 11 12 13 14 15 11 H 0.000000 12 H 2.505545 0.000000 13 H 1.746769 2.585115 0.000000 14 H 2.898491 4.221740 2.279586 0.000000 15 C 3.329447 3.751938 4.279331 3.894896 0.000000 16 C 2.803789 2.704192 3.894685 4.281719 1.383381 17 C 5.003087 4.314995 5.826355 5.824873 2.245115 18 O 4.640906 4.543539 5.406350 4.899283 1.392987 19 H 3.426573 4.484053 4.496868 3.756701 1.081380 20 H 2.338772 2.635235 3.756119 4.502755 2.212251 21 H 5.716052 4.651720 6.288712 6.285460 3.088107 22 O 4.024501 3.072890 4.900089 5.405452 2.259547 23 H 5.653908 5.131821 6.682799 6.682583 2.866491 16 17 18 19 20 16 C 0.000000 17 C 2.244984 0.000000 18 O 2.259646 1.420309 0.000000 19 H 2.212285 3.163197 2.109673 0.000000 20 H 1.081389 3.162693 3.257431 2.692488 0.000000 21 H 3.088079 1.093613 2.062673 4.046065 4.045811 22 O 1.392592 1.420862 2.288535 3.257814 2.109454 23 H 2.865902 1.104458 2.074556 3.568318 3.566856 21 22 23 21 H 0.000000 22 O 2.062640 0.000000 23 H 1.806873 2.075115 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 0.815891 -0.708956 1.465512 2 6 0 0.813342 0.702500 1.468403 3 6 0 1.101312 1.366004 0.289841 4 6 0 2.082613 0.781753 -0.705091 5 6 0 2.082590 -0.775873 -0.710367 6 6 0 1.104918 -1.366802 0.284125 7 1 0 0.374417 -1.251047 2.297978 8 1 0 0.369541 1.239691 2.302801 9 1 0 0.960637 2.444789 0.243155 10 1 0 1.884287 1.178074 -1.710017 11 1 0 1.880503 -1.165486 -1.717198 12 1 0 0.967653 -2.445855 0.233473 13 1 0 3.088238 -1.137720 -0.455530 14 1 0 3.087257 1.141836 -0.443911 15 6 0 -0.755819 0.691916 -0.889502 16 6 0 -0.756296 -0.691465 -0.890259 17 6 0 -2.587090 0.000044 0.209724 18 8 0 -1.798830 1.144293 -0.084582 19 1 0 -0.449538 1.346834 -1.693653 20 1 0 -0.451217 -1.345653 -1.695472 21 1 0 -2.850879 -0.000297 1.271046 22 8 0 -1.797761 -1.144241 -0.084246 23 1 0 -3.496941 -0.000310 -0.416376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528992 0.9986800 0.9271703 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 649.0815013819 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001146 -0.000077 -0.000134 Ang= -0.13 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=164757679. 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) = -500.490585920 A.U. after 9 cycles NFock= 9 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 0.000033828 -0.000001075 0.000009705 2 6 -0.000019868 -0.000024227 -0.000039488 3 6 0.000018257 0.000020300 0.000019885 4 6 0.000014918 -0.000016869 -0.000000776 5 6 -0.000002789 0.000008088 -0.000003341 6 6 -0.000017014 0.000016630 0.000022375 7 1 0.000006937 -0.000000272 -0.000005655 8 1 0.000005374 0.000002521 -0.000002314 9 1 -0.000012791 -0.000000924 0.000017553 10 1 0.000001699 0.000003714 -0.000000960 11 1 0.000003807 0.000003979 -0.000000484 12 1 0.000006058 0.000001917 0.000001295 13 1 0.000003949 0.000001987 -0.000006613 14 1 -0.000000027 -0.000008622 -0.000001558 15 6 0.000137217 0.000038778 0.000017715 16 6 -0.000050769 -0.000037572 -0.000092554 17 6 0.000024849 0.000165944 -0.000044711 18 8 -0.000220550 -0.000073361 0.000042870 19 1 0.000023148 0.000013461 -0.000016645 20 1 -0.000035304 -0.000004064 0.000008073 21 1 0.000004619 -0.000017598 0.000003215 22 8 0.000046205 -0.000118220 0.000067365 23 1 0.000028246 0.000025483 0.000005046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220550 RMS 0.000046843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111987 RMS 0.000020010 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00059 0.00320 0.00351 0.00535 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02302 Eigenvalues --- 0.02404 0.02533 0.02835 0.03215 0.03538 Eigenvalues --- 0.03626 0.04080 0.04362 0.04647 0.05189 Eigenvalues --- 0.05190 0.05474 0.07191 0.07203 0.07505 Eigenvalues --- 0.07542 0.07950 0.08525 0.09195 0.09487 Eigenvalues --- 0.09566 0.10151 0.10660 0.10976 0.11803 Eigenvalues --- 0.11868 0.12653 0.14570 0.18602 0.18981 Eigenvalues --- 0.23146 0.25515 0.25826 0.25893 0.28658 Eigenvalues --- 0.29246 0.29886 0.30412 0.31509 0.31909 Eigenvalues --- 0.31980 0.32750 0.33971 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37338 0.38792 0.39098 Eigenvalues --- 0.41579 0.41599 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D66 D70 D76 1 -0.56195 -0.56128 -0.17479 0.17440 0.15718 D73 R17 D5 D11 D17 1 -0.15690 0.12381 0.11765 -0.11757 0.11200 RFO step: Lambda0=1.176694377D-08 Lambda=-1.13694484D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159251 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00003 -0.00003 2.66725 R2 2.61300 0.00000 0.00000 0.00001 0.00001 2.61301 R3 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R4 2.61314 -0.00004 0.00000 -0.00004 -0.00004 2.61310 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86229 -0.00001 0.00000 -0.00005 -0.00005 2.86224 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34809 0.00000 0.00000 -0.00068 -0.00068 4.34740 R9 2.94350 0.00002 0.00000 0.00004 0.00004 2.94355 R10 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R12 2.86220 0.00000 0.00000 0.00003 0.00003 2.86223 R13 2.07556 0.00000 0.00000 -0.00002 -0.00002 2.07554 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.35022 -0.00002 0.00000 -0.00036 -0.00036 4.34986 R17 2.61421 -0.00006 0.00000 -0.00001 -0.00001 2.61420 R18 2.63236 -0.00009 0.00000 -0.00029 -0.00029 2.63208 R19 2.04351 0.00000 0.00000 0.00005 0.00005 2.04357 R20 2.04353 0.00000 0.00000 -0.00001 -0.00001 2.04352 R21 2.63162 0.00003 0.00000 0.00045 0.00045 2.63207 R22 2.68400 0.00011 0.00000 0.00065 0.00065 2.68465 R23 2.06663 0.00000 0.00000 -0.00004 -0.00004 2.06659 R24 2.68504 -0.00010 0.00000 -0.00077 -0.00077 2.68427 R25 2.08712 0.00002 0.00000 0.00010 0.00010 2.08722 A1 2.06904 -0.00001 0.00000 -0.00006 -0.00006 2.06898 A2 2.09020 0.00001 0.00000 0.00006 0.00006 2.09026 A3 2.09660 0.00000 0.00000 0.00006 0.00006 2.09666 A4 2.06883 0.00001 0.00000 0.00006 0.00006 2.06889 A5 2.09032 -0.00001 0.00000 -0.00008 -0.00008 2.09024 A6 2.09681 -0.00001 0.00000 -0.00010 -0.00010 2.09671 A7 2.10561 0.00001 0.00000 0.00029 0.00029 2.10590 A8 2.07715 -0.00001 0.00000 -0.00022 -0.00022 2.07694 A9 1.69934 -0.00001 0.00000 -0.00042 -0.00042 1.69892 A10 2.02381 0.00000 0.00000 -0.00012 -0.00012 2.02369 A11 1.64409 0.00000 0.00000 0.00006 0.00005 1.64414 A12 1.73553 0.00001 0.00000 0.00052 0.00052 1.73605 A13 1.96920 0.00000 0.00000 -0.00004 -0.00004 1.96915 A14 1.92287 0.00000 0.00000 -0.00006 -0.00006 1.92280 A15 1.88582 0.00000 0.00000 0.00010 0.00010 1.88592 A16 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A17 1.90556 0.00000 0.00000 0.00004 0.00004 1.90560 A18 1.83833 0.00000 0.00000 -0.00005 -0.00005 1.83828 A19 1.96919 -0.00001 0.00000 0.00001 0.00001 1.96920 A20 1.93674 0.00000 0.00000 -0.00005 -0.00005 1.93670 A21 1.90554 0.00000 0.00000 0.00004 0.00004 1.90559 A22 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A23 1.88602 0.00000 0.00000 -0.00003 -0.00003 1.88599 A24 1.83817 0.00000 0.00000 0.00004 0.00004 1.83821 A25 2.10632 0.00001 0.00000 -0.00016 -0.00016 2.10616 A26 2.07697 0.00000 0.00000 0.00007 0.00007 2.07704 A27 1.69844 -0.00002 0.00000 -0.00004 -0.00004 1.69840 A28 2.02355 0.00000 0.00000 0.00014 0.00014 2.02369 A29 1.64333 0.00000 0.00000 0.00021 0.00021 1.64354 A30 1.73661 0.00001 0.00000 -0.00031 -0.00031 1.73630 A31 1.86871 -0.00001 0.00000 -0.00006 -0.00006 1.86865 A32 1.78547 -0.00005 0.00000 -0.00042 -0.00042 1.78505 A33 1.54591 0.00002 0.00000 0.00028 0.00029 1.54620 A34 1.90161 0.00003 0.00000 0.00004 0.00004 1.90164 A35 2.22097 -0.00002 0.00000 -0.00029 -0.00029 2.22068 A36 2.03207 0.00000 0.00000 0.00034 0.00034 2.03241 A37 1.86796 0.00002 0.00000 0.00013 0.00012 1.86808 A38 1.54509 0.00000 0.00000 0.00032 0.00032 1.54541 A39 1.78647 -0.00004 0.00000 -0.00093 -0.00093 1.78554 A40 2.22089 0.00001 0.00000 0.00029 0.00029 2.22118 A41 1.90189 -0.00002 0.00000 -0.00028 -0.00028 1.90161 A42 2.03227 0.00002 0.00000 0.00021 0.00021 2.03248 A43 1.91263 -0.00001 0.00000 -0.00052 -0.00052 1.91211 A44 1.87300 -0.00003 0.00000 -0.00029 -0.00029 1.87272 A45 1.91771 0.00004 0.00000 0.00027 0.00027 1.91797 A46 1.91191 0.00001 0.00000 0.00044 0.00044 1.91235 A47 1.92990 -0.00001 0.00000 0.00004 0.00004 1.92995 A48 1.91782 0.00000 0.00000 0.00004 0.00004 1.91786 A49 1.84799 -0.00001 0.00000 -0.00053 -0.00053 1.84746 A50 1.84768 0.00002 0.00000 -0.00011 -0.00011 1.84757 D1 -0.00108 0.00001 0.00000 0.00119 0.00119 0.00010 D2 2.89238 0.00000 0.00000 0.00062 0.00062 2.89300 D3 -2.89395 0.00001 0.00000 0.00090 0.00090 -2.89306 D4 -0.00049 0.00000 0.00000 0.00033 0.00033 -0.00017 D5 0.58098 -0.00001 0.00000 -0.00028 -0.00028 0.58070 D6 -2.98691 0.00000 0.00000 -0.00010 -0.00010 -2.98701 D7 -1.15163 0.00000 0.00000 -0.00047 -0.00047 -1.15210 D8 -2.81028 -0.00001 0.00000 0.00001 0.00001 -2.81026 D9 -0.09498 0.00000 0.00000 0.00020 0.00020 -0.09478 D10 1.74030 0.00000 0.00000 -0.00018 -0.00017 1.74013 D11 -0.58126 0.00000 0.00000 -0.00012 -0.00012 -0.58138 D12 2.98727 0.00000 0.00000 0.00004 0.00004 2.98731 D13 1.15265 0.00000 0.00000 -0.00025 -0.00025 1.15240 D14 2.80941 0.00001 0.00000 0.00045 0.00045 2.80986 D15 0.09476 0.00001 0.00000 0.00061 0.00061 0.09537 D16 -1.73986 0.00001 0.00000 0.00032 0.00032 -1.73954 D17 0.55331 -0.00001 0.00000 -0.00195 -0.00195 0.55136 D18 2.72834 -0.00001 0.00000 -0.00200 -0.00200 2.72634 D19 -1.55509 -0.00001 0.00000 -0.00204 -0.00204 -1.55713 D20 -3.00280 -0.00001 0.00000 -0.00213 -0.00213 -3.00493 D21 -0.82776 -0.00001 0.00000 -0.00219 -0.00219 -0.82995 D22 1.17199 -0.00001 0.00000 -0.00222 -0.00222 1.16977 D23 -1.21160 0.00000 0.00000 -0.00154 -0.00154 -1.21314 D24 0.96343 0.00000 0.00000 -0.00160 -0.00160 0.96183 D25 2.96319 0.00000 0.00000 -0.00164 -0.00164 2.96155 D26 -0.99395 -0.00001 0.00000 -0.00220 -0.00220 -0.99616 D27 1.00446 0.00000 0.00000 -0.00237 -0.00237 1.00209 D28 3.04232 0.00000 0.00000 -0.00199 -0.00199 3.04033 D29 1.12932 -0.00001 0.00000 -0.00197 -0.00197 1.12735 D30 3.12773 0.00000 0.00000 -0.00213 -0.00213 3.12560 D31 -1.11760 0.00000 0.00000 -0.00175 -0.00175 -1.11935 D32 -3.10836 -0.00001 0.00000 -0.00200 -0.00200 -3.11036 D33 -1.10994 0.00001 0.00000 -0.00216 -0.00216 -1.11210 D34 0.92791 0.00001 0.00000 -0.00178 -0.00178 0.92613 D35 -0.00364 0.00000 0.00000 0.00266 0.00266 -0.00098 D36 2.16376 0.00000 0.00000 0.00261 0.00261 2.16637 D37 -2.10098 0.00000 0.00000 0.00266 0.00266 -2.09832 D38 -2.17113 0.00000 0.00000 0.00277 0.00277 -2.16836 D39 -0.00373 0.00000 0.00000 0.00271 0.00271 -0.00101 D40 2.01472 0.00000 0.00000 0.00276 0.00276 2.01749 D41 2.09345 0.00000 0.00000 0.00279 0.00279 2.09624 D42 -2.02233 0.00000 0.00000 0.00274 0.00274 -2.01959 D43 -0.00388 0.00000 0.00000 0.00279 0.00279 -0.00109 D44 -0.54795 0.00001 0.00000 -0.00179 -0.00179 -0.54974 D45 3.00753 0.00000 0.00000 -0.00195 -0.00195 3.00558 D46 1.21556 -0.00001 0.00000 -0.00173 -0.00173 1.21382 D47 -2.72302 0.00001 0.00000 -0.00172 -0.00172 -2.72474 D48 0.83246 0.00000 0.00000 -0.00189 -0.00189 0.83058 D49 -0.95951 -0.00001 0.00000 -0.00167 -0.00167 -0.96118 D50 1.56056 0.00001 0.00000 -0.00174 -0.00174 1.55882 D51 -1.16715 0.00000 0.00000 -0.00191 -0.00191 -1.16906 D52 -2.95912 -0.00001 0.00000 -0.00169 -0.00169 -2.96081 D53 0.99874 -0.00001 0.00000 -0.00202 -0.00202 0.99672 D54 -3.03808 0.00000 0.00000 -0.00157 -0.00157 -3.03965 D55 -1.00013 0.00002 0.00000 -0.00135 -0.00135 -1.00149 D56 -1.12496 -0.00001 0.00000 -0.00189 -0.00189 -1.12684 D57 1.12141 0.00000 0.00000 -0.00144 -0.00144 1.11997 D58 -3.12383 0.00002 0.00000 -0.00122 -0.00122 -3.12505 D59 3.11298 -0.00001 0.00000 -0.00203 -0.00203 3.11095 D60 -0.92384 0.00000 0.00000 -0.00158 -0.00158 -0.92542 D61 1.11411 0.00001 0.00000 -0.00137 -0.00137 1.11274 D62 -0.00273 0.00001 0.00000 0.00239 0.00239 -0.00034 D63 -1.77394 -0.00001 0.00000 0.00173 0.00173 -1.77221 D64 1.91704 -0.00003 0.00000 0.00126 0.00126 1.91829 D65 -1.92158 0.00006 0.00000 0.00289 0.00289 -1.91869 D66 2.59040 0.00004 0.00000 0.00223 0.00223 2.59262 D67 -0.00182 0.00002 0.00000 0.00175 0.00175 -0.00006 D68 1.77025 0.00003 0.00000 0.00259 0.00259 1.77284 D69 -0.00096 0.00001 0.00000 0.00193 0.00193 0.00097 D70 -2.59317 -0.00001 0.00000 0.00145 0.00146 -2.59172 D71 -2.15649 -0.00001 0.00000 -0.00309 -0.00309 -2.15958 D72 -0.18232 -0.00003 0.00000 -0.00334 -0.00334 -0.18565 D73 2.47588 0.00000 0.00000 -0.00329 -0.00329 2.47260 D74 2.15899 0.00001 0.00000 0.00029 0.00029 2.15928 D75 0.18509 0.00001 0.00000 0.00069 0.00069 0.18578 D76 -2.47376 -0.00001 0.00000 0.00023 0.00023 -2.47353 D77 2.37000 0.00001 0.00000 0.00384 0.00384 2.37384 D78 0.29529 0.00003 0.00000 0.00376 0.00376 0.29905 D79 -1.78934 0.00002 0.00000 0.00373 0.00373 -1.78561 D80 -0.29636 -0.00002 0.00000 -0.00275 -0.00275 -0.29910 D81 -2.37153 0.00001 0.00000 -0.00220 -0.00220 -2.37373 D82 1.78820 0.00002 0.00000 -0.00257 -0.00257 1.78563 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007725 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-5.626128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415416 1.370090 0.076584 2 6 0 -1.414619 -0.041356 0.077484 3 6 0 -1.736874 -0.702912 -1.093249 4 6 0 -2.745399 -0.116535 -2.059248 5 6 0 -2.745783 1.441123 -2.060716 6 6 0 -1.738514 2.029877 -1.094859 7 1 0 -0.949000 1.910521 0.896428 8 1 0 -0.947452 -0.580188 0.897943 9 1 0 -1.598929 -1.781821 -1.145093 10 1 0 -2.574754 -0.510377 -3.070223 11 1 0 -2.574307 1.833185 -3.072251 12 1 0 -1.601540 3.108835 -1.148202 13 1 0 -3.743289 1.802157 -1.774648 14 1 0 -3.742406 -0.477533 -1.771412 15 6 0 0.086539 -0.028708 -2.323343 16 6 0 0.086600 1.354668 -2.324306 17 6 0 1.948782 0.663732 -1.278455 18 8 0 1.150990 -0.480670 -1.547029 19 1 0 -0.241566 -0.683597 -3.118900 20 1 0 -0.242084 2.008893 -3.120135 21 1 0 2.245459 0.664302 -0.225877 22 8 0 1.151054 1.807570 -1.548550 23 1 0 2.838725 0.663377 -1.932630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411447 0.000000 3 C 2.401912 1.382795 0.000000 4 C 2.922445 2.518384 1.514634 0.000000 5 C 2.518525 2.922608 2.559448 1.557658 0.000000 6 C 1.382746 2.401937 2.732791 2.559483 1.514629 7 H 1.087085 2.167323 3.377809 4.008993 3.491913 8 H 2.167304 1.087078 2.145482 3.491787 4.009159 9 H 3.385368 2.134920 1.088926 2.218840 3.541328 10 H 3.844817 3.387323 2.155815 1.098318 2.203795 11 H 3.387129 3.844426 3.324084 2.203827 1.098326 12 H 2.134941 3.385402 3.814545 3.541388 2.218837 13 H 3.005450 3.500234 3.281063 2.181320 1.098725 14 H 3.499097 3.004540 2.129051 1.098723 2.181329 15 C 3.157871 2.831538 2.300547 2.845581 3.201784 16 C 2.832060 3.157711 3.012341 3.202329 2.845935 17 C 3.694984 3.694345 3.935235 4.822218 4.822365 18 O 3.556385 3.068288 2.931735 3.946747 4.375158 19 H 3.975761 3.464881 2.517853 2.777337 3.450405 20 H 3.464649 3.975315 3.700886 3.451016 2.777272 21 H 3.740539 3.739806 4.298905 5.373977 5.374252 22 O 3.069075 3.556008 3.853564 4.375539 3.947396 23 H 4.757531 4.756904 4.848444 5.639746 5.639860 6 7 8 9 10 6 C 0.000000 7 H 2.145413 0.000000 8 H 3.377792 2.490710 0.000000 9 H 3.814584 4.268911 2.458117 0.000000 10 H 3.324794 4.923225 4.289444 2.504981 0.000000 11 H 2.155764 4.289291 4.922750 4.211124 2.343563 12 H 1.088925 2.458104 4.268891 4.890657 4.211889 13 H 2.129106 3.867097 4.542578 4.223685 2.896861 14 H 3.280307 4.541287 3.866233 2.586104 1.746826 15 C 3.012933 3.898701 3.427820 2.702310 2.805765 16 C 2.301844 3.428493 3.898182 3.750882 3.334305 17 C 3.936523 3.831676 3.830433 4.311005 5.005131 18 O 3.854418 4.012261 3.223547 3.068648 4.025192 19 H 3.701424 4.832470 4.079706 2.635231 2.340116 20 H 2.518231 4.079483 4.831753 4.484566 3.433739 21 H 4.300228 3.607935 3.606440 4.648418 5.718796 22 O 2.933404 3.224708 4.011290 4.539704 4.644353 23 H 4.849773 4.889355 4.888121 5.127570 5.654872 11 12 13 14 15 11 H 0.000000 12 H 2.505100 0.000000 13 H 1.746784 2.585910 0.000000 14 H 2.897595 4.223000 2.279693 0.000000 15 C 3.332808 3.751632 4.280270 3.894469 0.000000 16 C 2.805142 2.703726 3.894921 4.280647 1.383377 17 C 5.004364 4.312804 5.825967 5.825385 2.244819 18 O 4.643067 4.540929 5.405282 4.898538 1.392835 19 H 3.431916 4.485055 4.499783 3.756869 1.081408 20 H 2.339323 2.635624 3.756529 4.500402 2.212395 21 H 5.718241 4.650358 6.289555 6.288640 3.088780 22 O 4.025001 3.070886 4.899565 5.405304 2.259516 23 H 5.654034 5.129478 6.681667 6.681238 2.864641 16 17 18 19 20 16 C 0.000000 17 C 2.244754 0.000000 18 O 2.259548 1.420654 0.000000 19 H 2.212148 3.162302 2.109779 0.000000 20 H 1.081382 3.162457 3.257798 2.692491 0.000000 21 H 3.088800 1.093590 2.062587 4.046196 4.046298 22 O 1.392832 1.420454 2.288241 3.257499 2.109797 23 H 2.864522 1.104510 2.075085 3.565076 3.565385 21 22 23 21 H 0.000000 22 O 2.062583 0.000000 23 H 1.806922 2.074832 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 0.814342 -0.706163 1.466693 2 6 0 0.813662 0.705283 1.466988 3 6 0 1.102227 1.366296 0.287194 4 6 0 2.082574 0.779412 -0.707092 5 6 0 2.082814 -0.778246 -0.707876 6 6 0 1.103642 -1.366494 0.286754 7 1 0 0.371612 -1.246195 2.299826 8 1 0 0.370270 1.244515 2.300277 9 1 0 0.962921 2.445192 0.238850 10 1 0 1.883009 1.172820 -1.712927 11 1 0 1.882352 -1.170743 -1.713899 12 1 0 0.965123 -2.445465 0.237844 13 1 0 3.088096 -1.139231 -0.450395 14 1 0 3.087454 1.140460 -0.448148 15 6 0 -0.755783 0.691688 -0.889760 16 6 0 -0.755961 -0.691688 -0.890106 17 6 0 -2.587315 -0.000143 0.208452 18 8 0 -1.797486 1.144078 -0.083417 19 1 0 -0.450604 1.346199 -1.694698 20 1 0 -0.450296 -1.346291 -1.694749 21 1 0 -2.853661 -0.000224 1.269112 22 8 0 -1.797742 -1.144164 -0.083918 23 1 0 -3.495666 -0.000009 -0.419911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532181 0.9989158 0.9273396 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 649.1217353843 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 0.000086 0.000148 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586459 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.000001127 0.000002058 -0.000003523 2 6 0.000007137 -0.000003645 -0.000005108 3 6 -0.000009885 -0.000004247 0.000016624 4 6 0.000001469 0.000001430 -0.000001892 5 6 0.000003159 0.000006403 -0.000001454 6 6 0.000006131 -0.000001664 -0.000001876 7 1 0.000002005 -0.000002155 -0.000002075 8 1 0.000000074 -0.000000701 -0.000000173 9 1 -0.000000862 -0.000000516 0.000000556 10 1 0.000002788 0.000000387 -0.000000976 11 1 0.000000589 -0.000000527 -0.000000993 12 1 -0.000003471 0.000000894 0.000005729 13 1 0.000001256 0.000002165 -0.000001566 14 1 0.000001078 -0.000001455 -0.000003079 15 6 0.000003216 0.000004762 -0.000028389 16 6 0.000044093 -0.000006830 0.000006586 17 6 -0.000006300 -0.000080062 -0.000021752 18 8 0.000030450 0.000049160 0.000022169 19 1 -0.000009587 -0.000000801 0.000003605 20 1 0.000008919 -0.000008708 -0.000008149 21 1 -0.000000801 0.000009490 0.000002257 22 8 -0.000084641 0.000046551 0.000021848 23 1 0.000002056 -0.000011988 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084641 RMS 0.000018924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053185 RMS 0.000008249 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00012 0.00251 0.00376 0.00537 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02422 0.02539 0.02829 0.03214 0.03532 Eigenvalues --- 0.03627 0.04079 0.04362 0.04649 0.05184 Eigenvalues --- 0.05191 0.05473 0.07141 0.07205 0.07505 Eigenvalues --- 0.07526 0.07952 0.08525 0.09186 0.09518 Eigenvalues --- 0.09587 0.10150 0.10659 0.10984 0.11803 Eigenvalues --- 0.11868 0.12661 0.14571 0.18602 0.18973 Eigenvalues --- 0.23152 0.25514 0.25826 0.25893 0.28658 Eigenvalues --- 0.29252 0.29886 0.30412 0.31509 0.31910 Eigenvalues --- 0.31974 0.32751 0.33972 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37329 0.38792 0.39096 Eigenvalues --- 0.41578 0.41598 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D66 D70 D76 1 -0.56326 -0.55972 -0.17636 0.17339 0.15677 D73 R17 D5 D11 D63 1 -0.15421 0.12367 0.11806 -0.11720 -0.11283 RFO step: Lambda0=1.684077228D-09 Lambda=-8.04702587D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00580176 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00004 -0.00003 2.66722 R2 2.61301 0.00000 0.00000 0.00024 0.00024 2.61326 R3 2.05429 0.00000 0.00000 -0.00005 -0.00005 2.05424 R4 2.61310 0.00000 0.00000 -0.00023 -0.00023 2.61287 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R6 2.86224 0.00000 0.00000 -0.00004 -0.00004 2.86220 R7 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R8 4.34740 0.00000 0.00000 0.00599 0.00599 4.35340 R9 2.94355 0.00001 0.00000 0.00000 0.00000 2.94354 R10 2.07552 0.00000 0.00000 0.00013 0.00013 2.07565 R11 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07628 R12 2.86223 0.00000 0.00000 0.00002 0.00002 2.86226 R13 2.07554 0.00000 0.00000 -0.00014 -0.00014 2.07540 R14 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R15 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R16 4.34986 -0.00001 0.00000 -0.00729 -0.00729 4.34257 R17 2.61420 -0.00001 0.00000 0.00012 0.00011 2.61432 R18 2.63208 0.00000 0.00000 0.00004 0.00004 2.63211 R19 2.04357 0.00000 0.00000 -0.00011 -0.00011 2.04346 R20 2.04352 0.00000 0.00000 0.00017 0.00017 2.04369 R21 2.63207 -0.00004 0.00000 0.00035 0.00035 2.63242 R22 2.68465 -0.00005 0.00000 -0.00132 -0.00132 2.68333 R23 2.06659 0.00000 0.00000 -0.00009 -0.00009 2.06650 R24 2.68427 0.00005 0.00000 0.00101 0.00102 2.68529 R25 2.08722 0.00000 0.00000 0.00007 0.00007 2.08730 A1 2.06898 0.00000 0.00000 -0.00040 -0.00041 2.06857 A2 2.09026 0.00000 0.00000 -0.00007 -0.00007 2.09019 A3 2.09666 0.00000 0.00000 0.00037 0.00037 2.09703 A4 2.06889 0.00000 0.00000 0.00042 0.00042 2.06930 A5 2.09024 0.00000 0.00000 0.00002 0.00002 2.09026 A6 2.09671 0.00000 0.00000 -0.00042 -0.00042 2.09629 A7 2.10590 0.00000 0.00000 0.00183 0.00181 2.10771 A8 2.07694 0.00000 0.00000 0.00013 0.00013 2.07706 A9 1.69892 -0.00001 0.00000 -0.00229 -0.00229 1.69663 A10 2.02369 0.00000 0.00000 -0.00033 -0.00032 2.02336 A11 1.64414 0.00000 0.00000 -0.00284 -0.00284 1.64130 A12 1.73605 0.00000 0.00000 0.00129 0.00129 1.73734 A13 1.96915 0.00000 0.00000 0.00005 0.00002 1.96917 A14 1.92280 0.00000 0.00000 -0.00071 -0.00070 1.92210 A15 1.88592 0.00000 0.00000 0.00088 0.00089 1.88681 A16 1.93666 0.00000 0.00000 0.00013 0.00014 1.93680 A17 1.90560 0.00000 0.00000 0.00012 0.00013 1.90573 A18 1.83828 0.00000 0.00000 -0.00047 -0.00047 1.83781 A19 1.96920 0.00000 0.00000 -0.00003 -0.00006 1.96914 A20 1.93670 0.00000 0.00000 -0.00021 -0.00020 1.93650 A21 1.90559 0.00000 0.00000 0.00000 0.00001 1.90560 A22 1.92273 0.00000 0.00000 0.00059 0.00060 1.92333 A23 1.88599 0.00000 0.00000 -0.00083 -0.00082 1.88518 A24 1.83821 0.00000 0.00000 0.00048 0.00048 1.83868 A25 2.10616 0.00000 0.00000 -0.00163 -0.00165 2.10451 A26 2.07704 0.00000 0.00000 -0.00026 -0.00026 2.07678 A27 1.69840 -0.00001 0.00000 0.00151 0.00151 1.69991 A28 2.02369 0.00000 0.00000 0.00030 0.00031 2.02400 A29 1.64354 0.00000 0.00000 0.00323 0.00323 1.64676 A30 1.73630 0.00000 0.00000 -0.00092 -0.00092 1.73538 A31 1.86865 0.00000 0.00000 -0.00150 -0.00151 1.86714 A32 1.78505 -0.00001 0.00000 0.00131 0.00132 1.78637 A33 1.54620 0.00000 0.00000 -0.00280 -0.00279 1.54341 A34 1.90164 0.00000 0.00000 -0.00050 -0.00050 1.90115 A35 2.22068 0.00000 0.00000 0.00152 0.00152 2.22219 A36 2.03241 0.00001 0.00000 0.00081 0.00081 2.03322 A37 1.86808 0.00000 0.00000 0.00157 0.00156 1.86964 A38 1.54541 0.00001 0.00000 0.00380 0.00381 1.54921 A39 1.78554 -0.00002 0.00000 -0.00331 -0.00331 1.78223 A40 2.22118 -0.00001 0.00000 -0.00160 -0.00161 2.21957 A41 1.90161 0.00001 0.00000 0.00012 0.00012 1.90173 A42 2.03248 0.00000 0.00000 0.00007 0.00007 2.03255 A43 1.91211 0.00000 0.00000 0.00049 0.00050 1.91261 A44 1.87272 0.00001 0.00000 -0.00028 -0.00029 1.87243 A45 1.91797 -0.00001 0.00000 -0.00014 -0.00014 1.91783 A46 1.91235 -0.00001 0.00000 -0.00057 -0.00057 1.91178 A47 1.92995 0.00000 0.00000 0.00030 0.00030 1.93024 A48 1.91786 0.00001 0.00000 0.00019 0.00019 1.91806 A49 1.84746 0.00000 0.00000 -0.00027 -0.00028 1.84717 A50 1.84757 -0.00002 0.00000 -0.00111 -0.00112 1.84646 D1 0.00010 0.00000 0.00000 0.00153 0.00153 0.00163 D2 2.89300 0.00000 0.00000 0.00155 0.00155 2.89454 D3 -2.89306 0.00000 0.00000 0.00195 0.00195 -2.89111 D4 -0.00017 0.00000 0.00000 0.00197 0.00197 0.00181 D5 0.58070 0.00000 0.00000 0.00258 0.00257 0.58327 D6 -2.98701 0.00000 0.00000 -0.00158 -0.00158 -2.98859 D7 -1.15210 0.00000 0.00000 -0.00182 -0.00181 -1.15391 D8 -2.81026 0.00000 0.00000 0.00208 0.00208 -2.80818 D9 -0.09478 0.00000 0.00000 -0.00207 -0.00207 -0.09685 D10 1.74013 0.00000 0.00000 -0.00231 -0.00230 1.73782 D11 -0.58138 0.00000 0.00000 0.00298 0.00299 -0.57839 D12 2.98731 0.00000 0.00000 -0.00123 -0.00123 2.98608 D13 1.15240 0.00000 0.00000 -0.00139 -0.00139 1.15101 D14 2.80986 0.00000 0.00000 0.00290 0.00290 2.81277 D15 0.09537 0.00000 0.00000 -0.00132 -0.00132 0.09405 D16 -1.73954 0.00000 0.00000 -0.00147 -0.00148 -1.74101 D17 0.55136 0.00000 0.00000 -0.01179 -0.01179 0.53957 D18 2.72634 0.00000 0.00000 -0.01213 -0.01213 2.71421 D19 -1.55713 0.00000 0.00000 -0.01257 -0.01257 -1.56970 D20 -3.00493 0.00000 0.00000 -0.00761 -0.00760 -3.01254 D21 -0.82995 0.00000 0.00000 -0.00795 -0.00795 -0.83790 D22 1.16977 0.00000 0.00000 -0.00839 -0.00839 1.16138 D23 -1.21314 0.00000 0.00000 -0.00768 -0.00767 -1.22082 D24 0.96183 0.00000 0.00000 -0.00802 -0.00802 0.95382 D25 2.96155 0.00000 0.00000 -0.00846 -0.00846 2.95310 D26 -0.99616 0.00000 0.00000 -0.00546 -0.00546 -1.00162 D27 1.00209 -0.00001 0.00000 -0.00601 -0.00601 0.99608 D28 3.04033 0.00000 0.00000 -0.00572 -0.00572 3.03461 D29 1.12735 0.00000 0.00000 -0.00453 -0.00453 1.12281 D30 3.12560 -0.00001 0.00000 -0.00508 -0.00509 3.12051 D31 -1.11935 0.00000 0.00000 -0.00479 -0.00480 -1.12414 D32 -3.11036 0.00000 0.00000 -0.00529 -0.00529 -3.11564 D33 -1.11210 -0.00001 0.00000 -0.00584 -0.00584 -1.11794 D34 0.92613 0.00000 0.00000 -0.00555 -0.00555 0.92058 D35 -0.00098 0.00000 0.00000 0.01485 0.01485 0.01387 D36 2.16637 0.00000 0.00000 0.01545 0.01544 2.18181 D37 -2.09832 0.00000 0.00000 0.01591 0.01592 -2.08240 D38 -2.16836 0.00000 0.00000 0.01565 0.01565 -2.15271 D39 -0.00101 0.00000 0.00000 0.01625 0.01625 0.01524 D40 2.01749 0.00000 0.00000 0.01672 0.01672 2.03421 D41 2.09624 0.00000 0.00000 0.01608 0.01607 2.11232 D42 -2.01959 0.00000 0.00000 0.01668 0.01667 -2.00292 D43 -0.00109 0.00000 0.00000 0.01714 0.01714 0.01605 D44 -0.54974 0.00000 0.00000 -0.01140 -0.01140 -0.56114 D45 3.00558 0.00000 0.00000 -0.00725 -0.00725 2.99832 D46 1.21382 0.00000 0.00000 -0.00794 -0.00794 1.20588 D47 -2.72474 0.00000 0.00000 -0.01156 -0.01156 -2.73629 D48 0.83058 0.00000 0.00000 -0.00741 -0.00741 0.82317 D49 -0.96118 0.00000 0.00000 -0.00810 -0.00810 -0.96927 D50 1.55882 0.00000 0.00000 -0.01199 -0.01199 1.54683 D51 -1.16906 0.00000 0.00000 -0.00784 -0.00784 -1.17690 D52 -2.96081 0.00000 0.00000 -0.00852 -0.00853 -2.96934 D53 0.99672 0.00000 0.00000 -0.00515 -0.00515 0.99157 D54 -3.03965 0.00000 0.00000 -0.00511 -0.00511 -3.04476 D55 -1.00149 0.00000 0.00000 -0.00443 -0.00443 -1.00592 D56 -1.12684 0.00000 0.00000 -0.00436 -0.00436 -1.13120 D57 1.11997 0.00000 0.00000 -0.00432 -0.00431 1.11565 D58 -3.12505 0.00000 0.00000 -0.00365 -0.00364 -3.12869 D59 3.11095 0.00000 0.00000 -0.00525 -0.00525 3.10570 D60 -0.92542 0.00000 0.00000 -0.00521 -0.00520 -0.93062 D61 1.11274 0.00000 0.00000 -0.00453 -0.00453 1.10821 D62 -0.00034 0.00000 0.00000 0.00616 0.00616 0.00583 D63 -1.77221 -0.00001 0.00000 0.00050 0.00051 -1.77170 D64 1.91829 -0.00002 0.00000 0.00316 0.00316 1.92145 D65 -1.91869 0.00001 0.00000 0.00559 0.00559 -1.91310 D66 2.59262 0.00000 0.00000 -0.00007 -0.00007 2.59256 D67 -0.00006 -0.00001 0.00000 0.00259 0.00259 0.00253 D68 1.77284 0.00000 0.00000 0.00187 0.00186 1.77470 D69 0.00097 0.00000 0.00000 -0.00380 -0.00380 -0.00283 D70 -2.59172 -0.00002 0.00000 -0.00114 -0.00114 -2.59286 D71 -2.15958 0.00000 0.00000 -0.00434 -0.00433 -2.16391 D72 -0.18565 0.00000 0.00000 -0.00561 -0.00561 -0.19126 D73 2.47260 0.00000 0.00000 -0.00202 -0.00202 2.47057 D74 2.15928 0.00000 0.00000 0.00158 0.00157 2.16085 D75 0.18578 0.00001 0.00000 0.00131 0.00131 0.18710 D76 -2.47353 0.00000 0.00000 0.00424 0.00425 -2.46928 D77 2.37384 0.00000 0.00000 0.00589 0.00589 2.37973 D78 0.29905 0.00001 0.00000 0.00647 0.00647 0.30553 D79 -1.78561 -0.00001 0.00000 0.00649 0.00649 -1.77912 D80 -0.29910 -0.00001 0.00000 -0.00481 -0.00481 -0.30391 D81 -2.37373 -0.00001 0.00000 -0.00492 -0.00492 -2.37865 D82 1.78563 -0.00001 0.00000 -0.00504 -0.00504 1.78059 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.027616 0.001800 NO RMS Displacement 0.005802 0.001200 NO Predicted change in Energy=-4.015425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412935 1.369101 0.076038 2 6 0 -1.417683 -0.042320 0.077858 3 6 0 -1.741497 -0.703816 -1.092333 4 6 0 -2.743778 -0.114922 -2.063252 5 6 0 -2.747388 1.442720 -2.057375 6 6 0 -1.734393 2.028957 -1.095968 7 1 0 -0.943446 1.908147 0.895006 8 1 0 -0.953312 -0.582470 0.899048 9 1 0 -1.606580 -1.783157 -1.143453 10 1 0 -2.563750 -0.503790 -3.074598 11 1 0 -2.584589 1.839658 -3.068362 12 1 0 -1.594643 3.107527 -1.149765 13 1 0 -3.743246 1.800320 -1.761404 14 1 0 -3.742503 -0.479442 -1.786025 15 6 0 0.088152 -0.031663 -2.320222 16 6 0 0.085114 1.351761 -2.325417 17 6 0 1.948867 0.667489 -1.278772 18 8 0 1.151477 -0.478207 -1.539209 19 1 0 -0.238667 -0.690984 -3.112565 20 1 0 -0.243020 2.001476 -3.125282 21 1 0 2.249605 0.673480 -0.227413 22 8 0 1.148330 1.809634 -1.550549 23 1 0 2.836104 0.665135 -1.936673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411429 0.000000 3 C 2.402088 1.382672 0.000000 4 C 2.924043 2.519554 1.514612 0.000000 5 C 2.517467 2.921075 2.559442 1.557657 0.000000 6 C 1.382876 2.401741 2.732785 2.559436 1.514641 7 H 1.087059 2.167245 3.377684 4.010647 3.491043 8 H 2.167309 1.087086 2.145124 3.492791 4.007561 9 H 3.385467 2.134900 1.088941 2.218616 3.541607 10 H 3.841693 3.385913 2.155339 1.098385 2.203943 11 H 3.388429 3.847365 3.329378 2.203627 1.098252 12 H 2.134886 3.385249 3.814604 3.541066 2.219045 13 H 2.998748 3.490909 3.274958 2.181329 1.098731 14 H 3.508743 3.011632 2.129690 1.098718 2.181420 15 C 3.155545 2.831685 2.303718 2.844784 3.206740 16 C 2.830448 3.158732 3.013701 3.197267 2.846609 17 C 3.691813 3.698369 3.941322 4.821669 4.823071 18 O 3.549335 3.066837 2.935966 3.947102 4.377169 19 H 3.973669 3.462607 2.517936 2.776417 3.458294 20 H 3.466562 3.977064 3.700935 3.443957 2.779297 21 H 3.740343 3.748941 4.309747 5.378267 5.376841 22 O 3.065931 3.558913 3.857265 4.372103 3.945645 23 H 4.754041 4.759572 4.851944 5.635565 5.638669 6 7 8 9 10 6 C 0.000000 7 H 2.145733 0.000000 8 H 3.377829 2.490640 0.000000 9 H 3.814551 4.268581 2.457685 0.000000 10 H 3.319280 4.919408 4.288305 2.506446 0.000000 11 H 2.156155 4.290259 4.926268 4.217412 2.343550 12 H 1.088916 2.458385 4.269077 4.890702 4.205444 13 H 2.128513 3.860960 4.532044 4.217642 2.902518 14 H 3.286449 4.552277 3.872960 2.583552 1.746559 15 C 3.011084 3.894194 3.428080 2.706405 2.797244 16 C 2.297987 3.426167 3.900865 3.753208 3.319762 17 C 3.931084 3.824920 3.837700 4.320321 4.996058 18 O 3.848452 4.001099 3.222748 3.076751 4.020073 19 H 3.701614 4.828336 4.076216 2.634659 2.332915 20 H 2.518544 4.081913 4.834927 4.484460 3.415365 21 H 4.296969 3.602749 3.620083 4.663084 5.714963 22 O 2.926575 3.219623 4.017411 4.545701 4.631867 23 H 4.843164 4.883491 4.894640 5.134274 5.640893 11 12 13 14 15 11 H 0.000000 12 H 2.503697 0.000000 13 H 1.747046 2.588317 0.000000 14 H 2.891950 4.229004 2.279895 0.000000 15 C 3.347403 3.749171 4.283462 3.893558 0.000000 16 C 2.813774 2.699343 3.895594 4.277253 1.383437 17 C 5.012867 4.304287 5.823777 5.827902 2.244034 18 O 4.654998 4.533247 5.403644 4.900200 1.392854 19 H 3.451008 4.485526 4.507139 3.752509 1.081353 20 H 2.347844 2.636835 3.761942 4.493878 2.211663 21 H 5.727163 4.642581 6.287857 6.297925 3.090137 22 O 4.029807 3.060891 4.896126 5.405142 2.259812 23 H 5.660754 5.120158 6.678862 6.679133 2.860747 16 17 18 19 20 16 C 0.000000 17 C 2.244386 0.000000 18 O 2.259211 1.419957 0.000000 19 H 2.212972 3.161258 2.110267 0.000000 20 H 1.081474 3.161247 3.257158 2.692494 0.000000 21 H 3.089774 1.093542 2.062298 4.046895 4.046528 22 O 1.393017 1.420992 2.287871 3.258335 2.110080 23 H 2.861909 1.104549 2.074409 3.560337 3.560843 21 22 23 21 H 0.000000 22 O 2.062606 0.000000 23 H 1.807102 2.075464 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 0.810018 -0.700223 1.468820 2 6 0 0.816517 0.711185 1.464441 3 6 0 1.108024 1.367259 0.282759 4 6 0 2.081837 0.772904 -0.713473 5 6 0 2.083733 -0.784702 -0.701008 6 6 0 1.097526 -1.365493 0.291068 7 1 0 0.363144 -1.235152 2.302998 8 1 0 0.376123 1.255445 2.296059 9 1 0 0.973022 2.446550 0.230824 10 1 0 1.873850 1.157699 -1.721007 11 1 0 1.892031 -1.185728 -1.705292 12 1 0 0.955015 -2.444096 0.245864 13 1 0 3.087103 -1.142358 -0.431678 14 1 0 3.088416 1.137277 -0.466064 15 6 0 -0.756308 0.692308 -0.890194 16 6 0 -0.755085 -0.691128 -0.889528 17 6 0 -2.587778 0.000068 0.206260 18 8 0 -1.796663 1.143585 -0.081459 19 1 0 -0.451152 1.347813 -1.694257 20 1 0 -0.450406 -1.344681 -1.695522 21 1 0 -2.858777 -0.001044 1.265691 22 8 0 -1.796595 -1.144285 -0.083053 23 1 0 -3.493199 0.000796 -0.426387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537139 0.9992266 0.9275435 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 649.1764204755 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001666 0.000109 0.000513 Ang= 0.20 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=164757679. 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) = -500.490584548 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000031599 -0.000006681 -0.000009841 2 6 -0.000034503 0.000005795 0.000009139 3 6 0.000035819 0.000012179 -0.000051780 4 6 -0.000009682 -0.000013774 -0.000001374 5 6 0.000001128 -0.000024899 0.000000892 6 6 -0.000035164 0.000008693 0.000039581 7 1 -0.000008988 0.000006381 0.000005409 8 1 -0.000006204 0.000004260 0.000000714 9 1 0.000001300 0.000001599 0.000012406 10 1 -0.000022202 -0.000005215 -0.000004316 11 1 0.000022558 -0.000004610 0.000000195 12 1 0.000005327 -0.000000091 -0.000018391 13 1 -0.000004327 0.000001822 -0.000021017 14 1 0.000000795 0.000009043 0.000020238 15 6 0.000098636 0.000014484 0.000121914 16 6 -0.000106992 0.000014044 -0.000067362 17 6 -0.000006457 0.000406209 0.000009573 18 8 -0.000228449 -0.000255054 -0.000056265 19 1 0.000039272 0.000022128 -0.000023211 20 1 -0.000032538 0.000030380 0.000031305 21 1 -0.000000827 -0.000037054 0.000000229 22 8 0.000254889 -0.000241487 -0.000007552 23 1 0.000005009 0.000051850 0.000009515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406209 RMS 0.000082768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253638 RMS 0.000033054 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00059 0.00267 0.00356 0.00539 Eigenvalues --- 0.01345 0.01443 0.01494 0.01603 0.02301 Eigenvalues --- 0.02430 0.02543 0.02824 0.03214 0.03525 Eigenvalues --- 0.03628 0.04079 0.04362 0.04648 0.05181 Eigenvalues --- 0.05191 0.05471 0.07103 0.07207 0.07505 Eigenvalues --- 0.07519 0.07955 0.08525 0.09185 0.09525 Eigenvalues --- 0.09616 0.10181 0.10660 0.10993 0.11804 Eigenvalues --- 0.11867 0.12667 0.14571 0.18602 0.18966 Eigenvalues --- 0.23153 0.25515 0.25832 0.25893 0.28658 Eigenvalues --- 0.29254 0.29886 0.30412 0.31509 0.31910 Eigenvalues --- 0.31982 0.32754 0.33974 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37323 0.38792 0.39096 Eigenvalues --- 0.41578 0.41602 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D66 D70 D76 1 -0.56204 -0.56090 -0.17523 0.17441 0.15593 D73 R17 D5 D11 D17 1 -0.15479 0.12357 0.11774 -0.11765 0.11231 RFO step: Lambda0=9.389683302D-10 Lambda=-3.89664235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527675 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00002 2.66723 R2 2.61326 0.00000 0.00000 -0.00020 -0.00020 2.61306 R3 2.05424 0.00000 0.00000 0.00004 0.00004 2.05428 R4 2.61287 0.00001 0.00000 0.00018 0.00019 2.61306 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86220 0.00000 0.00000 0.00004 0.00004 2.86224 R7 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R8 4.35340 0.00001 0.00000 -0.00498 -0.00498 4.34842 R9 2.94354 -0.00001 0.00000 0.00001 0.00000 2.94355 R10 2.07565 0.00000 0.00000 -0.00012 -0.00012 2.07553 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R12 2.86226 0.00001 0.00000 -0.00002 -0.00002 2.86224 R13 2.07540 0.00000 0.00000 0.00013 0.00013 2.07552 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R16 4.34257 0.00000 0.00000 0.00583 0.00583 4.34839 R17 2.61432 0.00001 0.00000 -0.00007 -0.00008 2.61424 R18 2.63211 -0.00008 0.00000 0.00001 0.00000 2.63212 R19 2.04346 -0.00001 0.00000 0.00009 0.00009 2.04355 R20 2.04369 0.00001 0.00000 -0.00014 -0.00014 2.04355 R21 2.63242 0.00007 0.00000 -0.00030 -0.00030 2.63212 R22 2.68333 0.00025 0.00000 0.00107 0.00107 2.68440 R23 2.06650 0.00000 0.00000 0.00006 0.00006 2.06655 R24 2.68529 -0.00025 0.00000 -0.00087 -0.00087 2.68442 R25 2.08730 0.00000 0.00000 -0.00005 -0.00005 2.08725 A1 2.06857 0.00000 0.00000 0.00037 0.00036 2.06893 A2 2.09019 0.00000 0.00000 0.00005 0.00005 2.09024 A3 2.09703 0.00000 0.00000 -0.00035 -0.00034 2.09669 A4 2.06930 0.00000 0.00000 -0.00036 -0.00036 2.06894 A5 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09629 0.00000 0.00000 0.00038 0.00038 2.09667 A7 2.10771 0.00000 0.00000 -0.00161 -0.00162 2.10609 A8 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07697 A9 1.69663 0.00000 0.00000 0.00187 0.00187 1.69851 A10 2.02336 0.00000 0.00000 0.00031 0.00031 2.02368 A11 1.64130 0.00001 0.00000 0.00257 0.00256 1.64387 A12 1.73734 0.00000 0.00000 -0.00110 -0.00110 1.73624 A13 1.96917 0.00000 0.00000 0.00003 0.00001 1.96918 A14 1.92210 0.00000 0.00000 0.00062 0.00063 1.92273 A15 1.88681 0.00000 0.00000 -0.00083 -0.00083 1.88598 A16 1.93680 0.00000 0.00000 -0.00014 -0.00013 1.93667 A17 1.90573 0.00000 0.00000 -0.00012 -0.00011 1.90562 A18 1.83781 0.00000 0.00000 0.00043 0.00043 1.83824 A19 1.96914 0.00000 0.00000 0.00007 0.00004 1.96918 A20 1.93650 0.00000 0.00000 0.00016 0.00017 1.93667 A21 1.90560 0.00000 0.00000 0.00001 0.00002 1.90561 A22 1.92333 0.00000 0.00000 -0.00058 -0.00057 1.92276 A23 1.88518 0.00000 0.00000 0.00076 0.00077 1.88595 A24 1.83868 0.00000 0.00000 -0.00042 -0.00043 1.83826 A25 2.10451 0.00000 0.00000 0.00153 0.00152 2.10603 A26 2.07678 0.00000 0.00000 0.00018 0.00018 2.07696 A27 1.69991 0.00001 0.00000 -0.00137 -0.00137 1.69855 A28 2.02400 0.00000 0.00000 -0.00031 -0.00030 2.02369 A29 1.64676 -0.00001 0.00000 -0.00281 -0.00281 1.64395 A30 1.73538 -0.00001 0.00000 0.00086 0.00086 1.73624 A31 1.86714 -0.00001 0.00000 0.00125 0.00124 1.86838 A32 1.78637 0.00000 0.00000 -0.00140 -0.00140 1.78497 A33 1.54341 0.00001 0.00000 0.00251 0.00251 1.54592 A34 1.90115 0.00004 0.00000 0.00041 0.00041 1.90156 A35 2.22219 -0.00002 0.00000 -0.00127 -0.00127 2.22092 A36 2.03322 -0.00002 0.00000 -0.00061 -0.00061 2.03261 A37 1.86964 0.00001 0.00000 -0.00126 -0.00127 1.86838 A38 1.54921 -0.00002 0.00000 -0.00316 -0.00316 1.54606 A39 1.78223 0.00004 0.00000 0.00267 0.00268 1.78491 A40 2.21957 0.00003 0.00000 0.00132 0.00131 2.22088 A41 1.90173 -0.00004 0.00000 -0.00015 -0.00015 1.90157 A42 2.03255 0.00001 0.00000 0.00004 0.00004 2.03259 A43 1.91261 -0.00003 0.00000 -0.00040 -0.00040 1.91221 A44 1.87243 0.00000 0.00000 0.00020 0.00020 1.87262 A45 1.91783 0.00004 0.00000 0.00011 0.00011 1.91794 A46 1.91178 0.00003 0.00000 0.00044 0.00043 1.91221 A47 1.93024 0.00000 0.00000 -0.00021 -0.00021 1.93004 A48 1.91806 -0.00004 0.00000 -0.00012 -0.00012 1.91793 A49 1.84717 -0.00006 0.00000 0.00010 0.00010 1.84727 A50 1.84646 0.00006 0.00000 0.00081 0.00080 1.84726 D1 0.00163 0.00001 0.00000 -0.00159 -0.00159 0.00004 D2 2.89454 0.00000 0.00000 -0.00152 -0.00151 2.89303 D3 -2.89111 0.00000 0.00000 -0.00184 -0.00184 -2.89295 D4 0.00181 0.00000 0.00000 -0.00176 -0.00176 0.00004 D5 0.58327 0.00000 0.00000 -0.00225 -0.00226 0.58101 D6 -2.98859 0.00000 0.00000 0.00134 0.00134 -2.98725 D7 -1.15391 0.00000 0.00000 0.00157 0.00157 -1.15234 D8 -2.80818 0.00000 0.00000 -0.00194 -0.00195 -2.81013 D9 -0.09685 0.00001 0.00000 0.00165 0.00165 -0.09521 D10 1.73782 0.00001 0.00000 0.00188 0.00188 1.73970 D11 -0.57839 -0.00001 0.00000 -0.00255 -0.00254 -0.58093 D12 2.98608 0.00000 0.00000 0.00112 0.00112 2.98720 D13 1.15101 0.00000 0.00000 0.00130 0.00130 1.15231 D14 2.81277 -0.00001 0.00000 -0.00256 -0.00256 2.81021 D15 0.09405 0.00001 0.00000 0.00110 0.00110 0.09515 D16 -1.74101 0.00000 0.00000 0.00128 0.00128 -1.73974 D17 0.53957 0.00001 0.00000 0.01071 0.01071 0.55028 D18 2.71421 0.00001 0.00000 0.01103 0.01102 2.72523 D19 -1.56970 0.00001 0.00000 0.01141 0.01141 -1.55829 D20 -3.01254 0.00000 0.00000 0.00707 0.00708 -3.00546 D21 -0.83790 0.00000 0.00000 0.00739 0.00739 -0.83051 D22 1.16138 0.00000 0.00000 0.00778 0.00778 1.16916 D23 -1.22082 0.00000 0.00000 0.00721 0.00722 -1.21360 D24 0.95382 0.00000 0.00000 0.00753 0.00753 0.96135 D25 2.95310 0.00000 0.00000 0.00791 0.00792 2.96101 D26 -1.00162 -0.00001 0.00000 0.00502 0.00502 -0.99660 D27 0.99608 0.00003 0.00000 0.00534 0.00534 1.00142 D28 3.03461 0.00001 0.00000 0.00518 0.00518 3.03979 D29 1.12281 -0.00001 0.00000 0.00417 0.00417 1.12698 D30 3.12051 0.00003 0.00000 0.00449 0.00449 3.12500 D31 -1.12414 0.00001 0.00000 0.00433 0.00433 -1.11981 D32 -3.11564 -0.00001 0.00000 0.00488 0.00488 -3.11076 D33 -1.11794 0.00003 0.00000 0.00520 0.00520 -1.11274 D34 0.92058 0.00001 0.00000 0.00505 0.00504 0.92563 D35 0.01387 -0.00001 0.00000 -0.01360 -0.01360 0.00027 D36 2.18181 -0.00001 0.00000 -0.01420 -0.01420 2.16761 D37 -2.08240 -0.00001 0.00000 -0.01462 -0.01462 -2.09702 D38 -2.15271 -0.00001 0.00000 -0.01434 -0.01434 -2.16704 D39 0.01524 -0.00001 0.00000 -0.01494 -0.01494 0.00030 D40 2.03421 -0.00001 0.00000 -0.01536 -0.01535 2.01885 D41 2.11232 -0.00001 0.00000 -0.01472 -0.01472 2.09760 D42 -2.00292 -0.00001 0.00000 -0.01531 -0.01532 -2.01824 D43 0.01605 -0.00001 0.00000 -0.01573 -0.01573 0.00031 D44 -0.56114 0.00000 0.00000 0.01044 0.01044 -0.55069 D45 2.99832 0.00000 0.00000 0.00686 0.00685 3.00518 D46 1.20588 0.00001 0.00000 0.00740 0.00739 1.21328 D47 -2.73629 0.00001 0.00000 0.01063 0.01064 -2.72566 D48 0.82317 0.00000 0.00000 0.00705 0.00705 0.83021 D49 -0.96927 0.00001 0.00000 0.00759 0.00759 -0.96169 D50 1.54683 0.00000 0.00000 0.01102 0.01102 1.55785 D51 -1.17690 0.00000 0.00000 0.00743 0.00743 -1.16947 D52 -2.96934 0.00001 0.00000 0.00797 0.00797 -2.96137 D53 0.99157 -0.00001 0.00000 0.00482 0.00482 0.99639 D54 -3.04476 0.00001 0.00000 0.00476 0.00476 -3.04000 D55 -1.00592 0.00002 0.00000 0.00430 0.00430 -1.00162 D56 -1.13120 -0.00001 0.00000 0.00405 0.00405 -1.12716 D57 1.11565 0.00001 0.00000 0.00398 0.00399 1.11965 D58 -3.12869 0.00002 0.00000 0.00352 0.00353 -3.12517 D59 3.10570 -0.00001 0.00000 0.00485 0.00485 3.11055 D60 -0.93062 0.00001 0.00000 0.00479 0.00479 -0.92583 D61 1.10821 0.00002 0.00000 0.00433 0.00433 1.11254 D62 0.00583 0.00001 0.00000 -0.00571 -0.00571 0.00012 D63 -1.77170 0.00002 0.00000 -0.00103 -0.00103 -1.77273 D64 1.92145 0.00004 0.00000 -0.00330 -0.00330 1.91816 D65 -1.91310 0.00000 0.00000 -0.00487 -0.00488 -1.91798 D66 2.59256 0.00002 0.00000 -0.00020 -0.00020 2.59236 D67 0.00253 0.00003 0.00000 -0.00247 -0.00247 0.00006 D68 1.77470 0.00001 0.00000 -0.00189 -0.00189 1.77281 D69 -0.00283 0.00002 0.00000 0.00279 0.00279 -0.00004 D70 -2.59286 0.00003 0.00000 0.00052 0.00052 -2.59234 D71 -2.16391 0.00000 0.00000 0.00339 0.00340 -2.16051 D72 -0.19126 0.00000 0.00000 0.00430 0.00430 -0.18696 D73 2.47057 0.00000 0.00000 0.00140 0.00140 2.47197 D74 2.16085 0.00000 0.00000 -0.00046 -0.00046 2.16039 D75 0.18710 -0.00001 0.00000 -0.00023 -0.00023 0.18687 D76 -2.46928 0.00000 0.00000 -0.00269 -0.00269 -2.47197 D77 2.37973 0.00002 0.00000 -0.00407 -0.00407 2.37567 D78 0.30553 0.00000 0.00000 -0.00448 -0.00448 0.30105 D79 -1.77912 0.00002 0.00000 -0.00451 -0.00451 -1.78363 D80 -0.30391 0.00001 0.00000 0.00290 0.00290 -0.30101 D81 -2.37865 0.00003 0.00000 0.00302 0.00302 -2.37563 D82 1.78059 0.00004 0.00000 0.00308 0.00308 1.78367 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.025181 0.001800 NO RMS Displacement 0.005277 0.001200 NO Predicted change in Energy=-1.955899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415240 1.369938 0.076492 2 6 0 -1.414974 -0.041500 0.077515 3 6 0 -1.737488 -0.703090 -1.093098 4 6 0 -2.745355 -0.116430 -2.059609 5 6 0 -2.745825 1.441229 -2.060580 6 6 0 -1.738055 2.029699 -1.095073 7 1 0 -0.948507 1.910243 0.896230 8 1 0 -0.948073 -0.580443 0.898053 9 1 0 -1.599844 -1.782041 -1.144862 10 1 0 -2.573905 -0.509950 -3.070579 11 1 0 -2.574915 1.833587 -3.072089 12 1 0 -1.600865 3.108632 -1.148393 13 1 0 -3.743171 1.802143 -1.773807 14 1 0 -3.742570 -0.477594 -1.772700 15 6 0 0.086781 -0.028890 -2.322929 16 6 0 0.086414 1.354507 -2.324037 17 6 0 1.948804 0.664133 -1.278567 18 8 0 1.150912 -0.480338 -1.545840 19 1 0 -0.241132 -0.684169 -3.118234 20 1 0 -0.241824 2.008303 -3.120430 21 1 0 2.246874 0.665076 -0.226401 22 8 0 1.150349 1.807782 -1.547736 23 1 0 2.837828 0.663810 -1.934013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401922 1.382770 0.000000 4 C 2.922572 2.518497 1.514631 0.000000 5 C 2.518456 2.922516 2.559466 1.557659 0.000000 6 C 1.382772 2.401917 2.732789 2.559463 1.514630 7 H 1.087078 2.167299 3.377784 4.009121 3.491856 8 H 2.167301 1.087078 2.145438 3.491890 4.009063 9 H 3.385374 2.134916 1.088927 2.218832 3.541367 10 H 3.844547 3.387191 2.155765 1.098323 2.203804 11 H 3.387238 3.844661 3.324518 2.203799 1.098320 12 H 2.134913 3.385371 3.814570 3.541355 2.218840 13 H 3.004941 3.499559 3.280597 2.181339 1.098724 14 H 3.499908 3.005191 2.129098 1.098724 2.181342 15 C 3.157532 2.831530 2.301084 2.845697 3.202145 16 C 2.831562 3.157603 3.012563 3.201951 2.845788 17 C 3.694744 3.694845 3.936044 4.822284 4.822340 18 O 3.555365 3.067838 2.932141 3.946806 4.375150 19 H 3.975445 3.464642 2.518058 2.777435 3.451006 20 H 3.464784 3.975529 3.701181 3.450724 2.777567 21 H 3.741611 3.741757 4.300951 5.375291 5.375284 22 O 3.067909 3.555582 3.853670 4.375055 3.946840 23 H 4.757030 4.757103 4.848615 5.638836 5.638935 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377790 2.490687 0.000000 9 H 3.814570 4.268871 2.458078 0.000000 10 H 3.324318 4.922888 4.289328 2.505073 0.000000 11 H 2.155781 4.289364 4.923026 4.211619 2.343538 12 H 1.088926 2.458087 4.268882 4.890674 4.211382 13 H 2.129073 3.866644 4.541820 4.223244 2.897339 14 H 3.280820 4.542218 3.866874 2.585930 1.746800 15 C 3.012548 3.898082 3.427807 2.702977 2.805289 16 C 2.301070 3.427831 3.898213 3.751247 3.333290 17 C 3.935907 3.831050 3.831259 4.312140 5.004465 18 O 3.853518 4.010753 3.223100 3.069507 4.024918 19 H 3.701221 4.831902 4.079349 2.635454 2.339756 20 H 2.518181 4.079531 4.832039 4.484841 3.432592 21 H 4.300749 3.608490 3.608795 4.650720 5.719261 22 O 2.932068 3.223145 4.011095 4.540121 4.643382 23 H 4.848523 4.888783 4.888948 5.128146 5.652995 11 12 13 14 15 11 H 0.000000 12 H 2.505019 0.000000 13 H 1.746810 2.586026 0.000000 14 H 2.897134 4.223467 2.279737 0.000000 15 C 3.333870 3.751230 4.280507 3.894613 0.000000 16 C 2.805668 2.702963 3.894721 4.280383 1.383397 17 C 5.004835 4.311922 5.825710 5.825756 2.244572 18 O 4.643864 4.539928 5.404973 4.898738 1.392856 19 H 3.433332 4.484918 4.500390 3.756754 1.081401 20 H 2.340124 2.635650 3.757037 4.500142 2.212271 21 H 5.719529 4.650391 6.290312 6.290482 3.089178 22 O 4.025160 3.069343 4.898742 5.405016 2.259528 23 H 5.653440 5.127997 6.680644 6.680603 2.863450 16 17 18 19 20 16 C 0.000000 17 C 2.244575 0.000000 18 O 2.259514 1.420521 0.000000 19 H 2.212292 3.161979 2.109918 0.000000 20 H 1.081402 3.161977 3.257665 2.692473 0.000000 21 H 3.089172 1.093573 2.062529 4.046398 4.046391 22 O 1.392860 1.420533 2.288121 3.257684 2.109910 23 H 2.863470 1.104524 2.074955 3.563624 3.563636 21 22 23 21 H 0.000000 22 O 2.062541 0.000000 23 H 1.806977 2.074962 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 0.813692 -0.705608 1.466820 2 6 0 0.813787 0.705830 1.466724 3 6 0 1.102938 1.366411 0.286860 4 6 0 2.082690 0.778727 -0.707534 5 6 0 2.082768 -0.778932 -0.707275 6 6 0 1.102806 -1.366379 0.287052 7 1 0 0.370402 -1.245144 2.299968 8 1 0 0.370605 1.245543 2.299814 9 1 0 0.964127 2.445356 0.238182 10 1 0 1.882569 1.171491 -1.713516 11 1 0 1.882986 -1.172046 -1.713184 12 1 0 0.963899 -2.445318 0.238528 13 1 0 3.087802 -1.139876 -0.448776 14 1 0 3.087767 1.139861 -0.449472 15 6 0 -0.755824 0.691707 -0.889902 16 6 0 -0.755813 -0.691690 -0.889916 17 6 0 -2.587465 -0.000010 0.207695 18 8 0 -1.797252 1.144044 -0.083139 19 1 0 -0.450574 1.346273 -1.694759 20 1 0 -0.450576 -1.346201 -1.694824 21 1 0 -2.855405 -0.000043 1.267935 22 8 0 -1.797280 -1.144077 -0.083224 23 1 0 -3.494821 0.000024 -0.422128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533836 0.9990267 0.9274122 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 649.1409567096 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001497 -0.000071 -0.000443 Ang= -0.18 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=164757679. 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) = -500.490586542 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000002050 0.000000640 -0.000002492 2 6 -0.000000668 -0.000000905 -0.000000833 3 6 -0.000000362 0.000000565 0.000000425 4 6 0.000000263 -0.000001713 -0.000001115 5 6 0.000001288 0.000000390 -0.000001151 6 6 -0.000001074 0.000000626 0.000003018 7 1 -0.000001149 0.000000013 -0.000000082 8 1 -0.000000802 0.000000290 -0.000000338 9 1 -0.000000986 -0.000000157 0.000001330 10 1 0.000000585 -0.000000192 -0.000000939 11 1 0.000001478 -0.000000070 -0.000000885 12 1 -0.000000130 0.000000158 -0.000000067 13 1 0.000000428 0.000000687 -0.000002269 14 1 0.000000470 -0.000000330 -0.000001436 15 6 0.000008407 0.000003627 0.000000213 16 6 0.000006412 -0.000003310 -0.000003639 17 6 -0.000002776 0.000004390 -0.000004623 18 8 -0.000009728 -0.000002962 0.000004293 19 1 0.000001990 0.000001554 -0.000001213 20 1 -0.000001002 -0.000000233 0.000000826 21 1 -0.000000534 0.000000132 0.000001922 22 8 -0.000006007 -0.000003566 0.000006279 23 1 0.000001847 0.000000366 0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009728 RMS 0.000002641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006138 RMS 0.000001397 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00060 0.00212 0.00359 0.00529 Eigenvalues --- 0.01345 0.01442 0.01493 0.01603 0.02300 Eigenvalues --- 0.02435 0.02547 0.02815 0.03212 0.03511 Eigenvalues --- 0.03626 0.04078 0.04362 0.04643 0.05174 Eigenvalues --- 0.05192 0.05469 0.07030 0.07206 0.07501 Eigenvalues --- 0.07510 0.07957 0.08525 0.09177 0.09527 Eigenvalues --- 0.09631 0.10183 0.10660 0.10995 0.11804 Eigenvalues --- 0.11868 0.12673 0.14571 0.18603 0.18954 Eigenvalues --- 0.23149 0.25512 0.25847 0.25893 0.28658 Eigenvalues --- 0.29267 0.29886 0.30411 0.31509 0.31910 Eigenvalues --- 0.31971 0.32755 0.33977 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37348 0.38792 0.39101 Eigenvalues --- 0.41578 0.41601 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D66 D70 D76 1 -0.56279 -0.55981 -0.17610 0.17392 0.15523 D73 R17 D5 D11 D44 1 -0.15327 0.12348 0.11842 -0.11715 -0.11227 RFO step: Lambda0=1.733216556D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013205 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34842 0.00000 0.00000 -0.00009 -0.00009 4.34833 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34839 0.00000 0.00000 -0.00004 -0.00004 4.34835 R17 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R18 2.63212 -0.00001 0.00000 0.00001 0.00001 2.63212 R19 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 -0.00001 0.00000 0.00001 0.00001 2.63213 R22 2.68440 0.00000 0.00000 0.00001 0.00001 2.68441 R23 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R24 2.68442 0.00000 0.00000 -0.00004 -0.00004 2.68438 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64387 0.00000 0.00000 0.00006 0.00006 1.64393 A12 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A15 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A23 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10603 0.00000 0.00000 0.00003 0.00003 2.10607 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A27 1.69855 0.00000 0.00000 -0.00005 -0.00005 1.69850 A28 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A29 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A30 1.73624 0.00000 0.00000 0.00001 0.00001 1.73625 A31 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A32 1.78497 0.00000 0.00000 -0.00012 -0.00012 1.78485 A33 1.54592 0.00000 0.00000 0.00011 0.00011 1.54603 A34 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A35 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A36 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54604 A39 1.78491 -0.00001 0.00000 -0.00008 -0.00008 1.78484 A40 2.22088 0.00000 0.00000 0.00002 0.00002 2.22090 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A44 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A45 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A46 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A47 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A48 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.84727 0.00000 0.00000 -0.00007 -0.00007 1.84720 A50 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 2.89303 0.00000 0.00000 -0.00003 -0.00003 2.89300 D3 -2.89295 0.00000 0.00000 -0.00002 -0.00002 -2.89297 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D5 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D6 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D7 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15235 D8 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D9 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09519 D10 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D11 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D12 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D13 1.15231 0.00000 0.00000 0.00003 0.00003 1.15234 D14 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81019 D15 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D16 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D17 0.55028 0.00000 0.00000 0.00017 0.00017 0.55045 D18 2.72523 0.00000 0.00000 0.00016 0.00016 2.72540 D19 -1.55829 0.00000 0.00000 0.00017 0.00017 -1.55812 D20 -3.00546 0.00000 0.00000 0.00009 0.00009 -3.00537 D21 -0.83051 0.00000 0.00000 0.00009 0.00009 -0.83042 D22 1.16916 0.00000 0.00000 0.00010 0.00010 1.16925 D23 -1.21360 0.00000 0.00000 0.00015 0.00015 -1.21345 D24 0.96135 0.00000 0.00000 0.00015 0.00015 0.96150 D25 2.96101 0.00000 0.00000 0.00015 0.00015 2.96117 D26 -0.99660 0.00000 0.00000 0.00007 0.00007 -0.99654 D27 1.00142 0.00000 0.00000 0.00001 0.00001 1.00143 D28 3.03979 0.00000 0.00000 0.00006 0.00006 3.03985 D29 1.12698 0.00000 0.00000 0.00006 0.00006 1.12704 D30 3.12500 0.00000 0.00000 0.00000 0.00000 3.12500 D31 -1.11981 0.00000 0.00000 0.00005 0.00005 -1.11977 D32 -3.11076 0.00000 0.00000 0.00008 0.00008 -3.11068 D33 -1.11274 0.00000 0.00000 0.00003 0.00003 -1.11271 D34 0.92563 0.00000 0.00000 0.00007 0.00007 0.92570 D35 0.00027 0.00000 0.00000 -0.00023 -0.00023 0.00004 D36 2.16761 0.00000 0.00000 -0.00025 -0.00025 2.16736 D37 -2.09702 0.00000 0.00000 -0.00026 -0.00026 -2.09727 D38 -2.16704 0.00000 0.00000 -0.00023 -0.00023 -2.16728 D39 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D40 2.01885 0.00000 0.00000 -0.00026 -0.00026 2.01860 D41 2.09760 0.00000 0.00000 -0.00024 -0.00024 2.09736 D42 -2.01824 0.00000 0.00000 -0.00026 -0.00026 -2.01850 D43 0.00031 0.00000 0.00000 -0.00027 -0.00027 0.00005 D44 -0.55069 0.00000 0.00000 0.00019 0.00019 -0.55050 D45 3.00518 0.00000 0.00000 0.00012 0.00012 3.00530 D46 1.21328 0.00000 0.00000 0.00012 0.00012 1.21340 D47 -2.72566 0.00000 0.00000 0.00020 0.00020 -2.72546 D48 0.83021 0.00000 0.00000 0.00014 0.00014 0.83035 D49 -0.96169 0.00000 0.00000 0.00013 0.00013 -0.96155 D50 1.55785 0.00000 0.00000 0.00021 0.00021 1.55806 D51 -1.16947 0.00000 0.00000 0.00015 0.00015 -1.16932 D52 -2.96137 0.00000 0.00000 0.00014 0.00014 -2.96123 D53 0.99639 0.00000 0.00000 0.00009 0.00009 0.99648 D54 -3.04000 0.00000 0.00000 0.00011 0.00011 -3.03989 D55 -1.00162 0.00000 0.00000 0.00015 0.00015 -1.00147 D56 -1.12716 0.00000 0.00000 0.00007 0.00007 -1.12709 D57 1.11965 0.00000 0.00000 0.00009 0.00009 1.11973 D58 -3.12517 0.00000 0.00000 0.00013 0.00013 -3.12504 D59 3.11055 0.00000 0.00000 0.00008 0.00008 3.11063 D60 -0.92583 0.00000 0.00000 0.00009 0.00009 -0.92574 D61 1.11254 0.00000 0.00000 0.00014 0.00014 1.11268 D62 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D63 -1.77273 0.00000 0.00000 -0.00008 -0.00008 -1.77281 D64 1.91816 0.00000 0.00000 -0.00019 -0.00019 1.91797 D65 -1.91798 0.00000 0.00000 0.00005 0.00005 -1.91793 D66 2.59236 0.00000 0.00000 0.00005 0.00005 2.59241 D67 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D68 1.77281 0.00000 0.00000 0.00005 0.00005 1.77286 D69 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D70 -2.59234 0.00000 0.00000 -0.00004 -0.00004 -2.59239 D71 -2.16051 0.00000 0.00000 -0.00019 -0.00019 -2.16071 D72 -0.18696 0.00000 0.00000 -0.00025 -0.00025 -0.18721 D73 2.47197 0.00000 0.00000 -0.00027 -0.00027 2.47170 D74 2.16039 0.00000 0.00000 0.00029 0.00029 2.16068 D75 0.18687 0.00000 0.00000 0.00033 0.00033 0.18720 D76 -2.47197 0.00000 0.00000 0.00025 0.00025 -2.47172 D77 2.37567 0.00000 0.00000 0.00043 0.00043 2.37610 D78 0.30105 0.00000 0.00000 0.00045 0.00045 0.30150 D79 -1.78363 0.00000 0.00000 0.00044 0.00044 -1.78318 D80 -0.30101 0.00000 0.00000 -0.00048 -0.00048 -0.30149 D81 -2.37563 0.00000 0.00000 -0.00046 -0.00046 -2.37609 D82 1.78367 0.00000 0.00000 -0.00048 -0.00048 1.78319 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.551999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6701 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0014 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3174 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1867 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1644 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0588 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.963 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1839 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3233 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8255 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9628 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1836 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1659 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0569 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3243 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6667 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.001 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3196 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.949 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1915 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4792 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.0502 -DE/DX = 0.0 ! ! A32 A(3,15,18) 102.2712 -DE/DX = 0.0 ! ! A33 A(3,15,19) 88.5746 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9514 -DE/DX = 0.0 ! ! A35 A(16,15,19) 127.2493 -DE/DX = 0.0 ! ! A36 A(18,15,19) 116.4601 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0501 -DE/DX = 0.0 ! ! A38 A(6,16,20) 88.5824 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.2679 -DE/DX = 0.0 ! ! A40 A(15,16,20) 127.247 -DE/DX = 0.0 ! ! A41 A(15,16,22) 108.9522 -DE/DX = 0.0 ! ! A42 A(20,16,22) 116.4589 -DE/DX = 0.0 ! ! A43 A(18,17,21) 109.5615 -DE/DX = 0.0 ! ! A44 A(18,17,22) 107.2934 -DE/DX = 0.0 ! ! A45 A(18,17,23) 109.8898 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5616 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.583 -DE/DX = 0.0 ! ! A48 A(22,17,23) 109.8895 -DE/DX = 0.0 ! ! A49 A(15,18,17) 105.8409 -DE/DX = 0.0 ! ! A50 A(16,22,17) 105.8402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7584 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7536 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2895 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1567 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0243 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0087 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4549 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6776 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2849 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1537 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0224 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0131 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4518 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6795 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5287 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1443 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2834 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2001 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5846 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9877 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5342 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0813 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6536 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.101 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 57.3772 -DE/DX = 0.0 ! ! D28 D(2,3,15,19) 174.1672 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.5712 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 179.0494 -DE/DX = 0.0 ! ! D31 D(4,3,15,19) -64.1607 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2336 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) -63.7554 -DE/DX = 0.0 ! ! D34 D(9,3,15,19) 53.0346 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.195 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1503 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1625 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0171 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6718 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1837 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6367 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.018 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5524 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.184 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5156 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1687 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5677 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.1007 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2581 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0055 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -169.674 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.0888 -DE/DX = 0.0 ! ! D54 D(1,6,16,20) -174.179 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -57.3887 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -64.5813 -DE/DX = 0.0 ! ! D57 D(5,6,16,20) 64.1509 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0588 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 178.2215 -DE/DX = 0.0 ! ! D60 D(12,6,16,20) -53.0463 -DE/DX = 0.0 ! ! D61 D(12,6,16,22) 63.744 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0069 -DE/DX = 0.0 ! ! D63 D(3,15,16,20) -101.5697 -DE/DX = 0.0 ! ! D64 D(3,15,16,22) 109.9023 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) -109.892 -DE/DX = 0.0 ! ! D66 D(18,15,16,20) 148.5313 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 0.0033 -DE/DX = 0.0 ! ! D68 D(19,15,16,6) 101.5743 -DE/DX = 0.0 ! ! D69 D(19,15,16,20) -0.0023 -DE/DX = 0.0 ! ! D70 D(19,15,16,22) -148.5303 -DE/DX = 0.0 ! ! D71 D(3,15,18,17) -123.7881 -DE/DX = 0.0 ! ! D72 D(16,15,18,17) -10.7121 -DE/DX = 0.0 ! ! D73 D(19,15,18,17) 141.6336 -DE/DX = 0.0 ! ! D74 D(6,16,22,17) 123.7813 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 10.7067 -DE/DX = 0.0 ! ! D76 D(20,16,22,17) -141.6335 -DE/DX = 0.0 ! ! D77 D(21,17,18,15) 136.1157 -DE/DX = 0.0 ! ! D78 D(22,17,18,15) 17.2487 -DE/DX = 0.0 ! ! D79 D(23,17,18,15) -102.1944 -DE/DX = 0.0 ! ! D80 D(18,17,22,16) -17.2466 -DE/DX = 0.0 ! ! D81 D(21,17,22,16) -136.1136 -DE/DX = 0.0 ! ! D82 D(23,17,22,16) 102.1967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415240 1.369938 0.076492 2 6 0 -1.414974 -0.041500 0.077515 3 6 0 -1.737488 -0.703090 -1.093098 4 6 0 -2.745355 -0.116430 -2.059609 5 6 0 -2.745825 1.441229 -2.060580 6 6 0 -1.738055 2.029699 -1.095073 7 1 0 -0.948507 1.910243 0.896230 8 1 0 -0.948073 -0.580443 0.898053 9 1 0 -1.599844 -1.782041 -1.144862 10 1 0 -2.573905 -0.509950 -3.070579 11 1 0 -2.574915 1.833587 -3.072089 12 1 0 -1.600865 3.108632 -1.148393 13 1 0 -3.743171 1.802143 -1.773807 14 1 0 -3.742570 -0.477594 -1.772700 15 6 0 0.086781 -0.028890 -2.322929 16 6 0 0.086414 1.354507 -2.324037 17 6 0 1.948804 0.664133 -1.278567 18 8 0 1.150912 -0.480338 -1.545840 19 1 0 -0.241132 -0.684169 -3.118234 20 1 0 -0.241824 2.008303 -3.120430 21 1 0 2.246874 0.665076 -0.226401 22 8 0 1.150349 1.807782 -1.547736 23 1 0 2.837828 0.663810 -1.934013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401922 1.382770 0.000000 4 C 2.922572 2.518497 1.514631 0.000000 5 C 2.518456 2.922516 2.559466 1.557659 0.000000 6 C 1.382772 2.401917 2.732789 2.559463 1.514630 7 H 1.087078 2.167299 3.377784 4.009121 3.491856 8 H 2.167301 1.087078 2.145438 3.491890 4.009063 9 H 3.385374 2.134916 1.088927 2.218832 3.541367 10 H 3.844547 3.387191 2.155765 1.098323 2.203804 11 H 3.387238 3.844661 3.324518 2.203799 1.098320 12 H 2.134913 3.385371 3.814570 3.541355 2.218840 13 H 3.004941 3.499559 3.280597 2.181339 1.098724 14 H 3.499908 3.005191 2.129098 1.098724 2.181342 15 C 3.157532 2.831530 2.301084 2.845697 3.202145 16 C 2.831562 3.157603 3.012563 3.201951 2.845788 17 C 3.694744 3.694845 3.936044 4.822284 4.822340 18 O 3.555365 3.067838 2.932141 3.946806 4.375150 19 H 3.975445 3.464642 2.518058 2.777435 3.451006 20 H 3.464784 3.975529 3.701181 3.450724 2.777567 21 H 3.741611 3.741757 4.300951 5.375291 5.375284 22 O 3.067909 3.555582 3.853670 4.375055 3.946840 23 H 4.757030 4.757103 4.848615 5.638836 5.638935 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377790 2.490687 0.000000 9 H 3.814570 4.268871 2.458078 0.000000 10 H 3.324318 4.922888 4.289328 2.505073 0.000000 11 H 2.155781 4.289364 4.923026 4.211619 2.343538 12 H 1.088926 2.458087 4.268882 4.890674 4.211382 13 H 2.129073 3.866644 4.541820 4.223244 2.897339 14 H 3.280820 4.542218 3.866874 2.585930 1.746800 15 C 3.012548 3.898082 3.427807 2.702977 2.805289 16 C 2.301070 3.427831 3.898213 3.751247 3.333290 17 C 3.935907 3.831050 3.831259 4.312140 5.004465 18 O 3.853518 4.010753 3.223100 3.069507 4.024918 19 H 3.701221 4.831902 4.079349 2.635454 2.339756 20 H 2.518181 4.079531 4.832039 4.484841 3.432592 21 H 4.300749 3.608490 3.608795 4.650720 5.719261 22 O 2.932068 3.223145 4.011095 4.540121 4.643382 23 H 4.848523 4.888783 4.888948 5.128146 5.652995 11 12 13 14 15 11 H 0.000000 12 H 2.505019 0.000000 13 H 1.746810 2.586026 0.000000 14 H 2.897134 4.223467 2.279737 0.000000 15 C 3.333870 3.751230 4.280507 3.894613 0.000000 16 C 2.805668 2.702963 3.894721 4.280383 1.383397 17 C 5.004835 4.311922 5.825710 5.825756 2.244572 18 O 4.643864 4.539928 5.404973 4.898738 1.392856 19 H 3.433332 4.484918 4.500390 3.756754 1.081401 20 H 2.340124 2.635650 3.757037 4.500142 2.212271 21 H 5.719529 4.650391 6.290312 6.290482 3.089178 22 O 4.025160 3.069343 4.898742 5.405016 2.259528 23 H 5.653440 5.127997 6.680644 6.680603 2.863450 16 17 18 19 20 16 C 0.000000 17 C 2.244575 0.000000 18 O 2.259514 1.420521 0.000000 19 H 2.212292 3.161979 2.109918 0.000000 20 H 1.081402 3.161977 3.257665 2.692473 0.000000 21 H 3.089172 1.093573 2.062529 4.046398 4.046391 22 O 1.392860 1.420533 2.288121 3.257684 2.109910 23 H 2.863470 1.104524 2.074955 3.563624 3.563636 21 22 23 21 H 0.000000 22 O 2.062541 0.000000 23 H 1.806977 2.074962 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 0.813692 -0.705608 1.466820 2 6 0 0.813787 0.705830 1.466724 3 6 0 1.102938 1.366411 0.286860 4 6 0 2.082690 0.778727 -0.707534 5 6 0 2.082768 -0.778932 -0.707275 6 6 0 1.102806 -1.366379 0.287052 7 1 0 0.370402 -1.245144 2.299968 8 1 0 0.370605 1.245543 2.299814 9 1 0 0.964127 2.445356 0.238182 10 1 0 1.882569 1.171491 -1.713516 11 1 0 1.882986 -1.172046 -1.713184 12 1 0 0.963899 -2.445318 0.238528 13 1 0 3.087802 -1.139876 -0.448776 14 1 0 3.087767 1.139861 -0.449472 15 6 0 -0.755824 0.691707 -0.889902 16 6 0 -0.755813 -0.691690 -0.889916 17 6 0 -2.587465 -0.000010 0.207695 18 8 0 -1.797252 1.144044 -0.083139 19 1 0 -0.450574 1.346273 -1.694759 20 1 0 -0.450576 -1.346201 -1.694824 21 1 0 -2.855405 -0.000043 1.267935 22 8 0 -1.797280 -1.144077 -0.083224 23 1 0 -3.494821 0.000024 -0.422128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533836 0.9990267 0.9274122 ********************************************************************** 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 -- -10.18579 -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 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 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 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07608 1.12044 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20298 1.25151 1.28994 Alpha virt. eigenvalues -- 1.31434 1.32930 1.39993 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56380 1.58418 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67990 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05922 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18127 2.18377 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27817 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76763 2.80343 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12428 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863774 0.513830 -0.040451 -0.030121 -0.024797 0.567558 2 C 0.513830 4.863730 0.567575 -0.024797 -0.030115 -0.040454 3 C -0.040451 0.567575 4.996738 0.371241 -0.035093 -0.023077 4 C -0.030121 -0.024797 0.371241 5.075096 0.329145 -0.035089 5 C -0.024797 -0.030115 -0.035093 0.329145 5.075089 0.371231 6 C 0.567558 -0.040454 -0.023077 -0.035089 0.371231 4.996750 7 H 0.366954 -0.050071 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366954 -0.049077 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053193 0.005215 0.000197 10 H 0.000899 0.003489 -0.037713 0.356906 -0.028743 0.001628 11 H 0.003490 0.000899 0.001630 -0.028745 0.356914 -0.037704 12 H -0.038391 0.007059 0.000197 0.005215 -0.053191 0.361729 13 H -0.005809 0.001828 0.002204 -0.035156 0.368643 -0.034292 14 H 0.001826 -0.005804 -0.034287 0.368641 -0.035154 0.002207 15 C -0.027139 -0.014274 0.108671 -0.016327 -0.008677 -0.005095 16 C -0.014274 -0.027133 -0.005099 -0.008676 -0.016331 0.108671 17 C 0.002093 0.002092 0.001061 0.000003 0.000003 0.001061 18 O 0.002495 0.001626 -0.020437 0.000367 0.000172 -0.000064 19 H 0.001156 -0.000242 -0.025387 -0.002069 0.000178 0.001566 20 H -0.000241 0.001155 0.001566 0.000177 -0.002063 -0.025382 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001626 0.002492 -0.000063 0.000171 0.000367 -0.020439 23 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 7 8 9 10 11 12 1 C 0.366954 -0.050071 0.007059 0.000899 0.003490 -0.038391 2 C -0.050071 0.366954 -0.038390 0.003489 0.000899 0.007059 3 C 0.005863 -0.049077 0.361727 -0.037713 0.001630 0.000197 4 C -0.000116 0.005622 -0.053193 0.356906 -0.028745 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028743 0.356914 -0.053191 6 C -0.049077 0.005863 0.000197 0.001628 -0.037704 0.361729 7 H 0.612039 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612040 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610158 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625258 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625235 -0.001213 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001213 0.610154 13 H -0.000064 -0.000002 -0.000109 0.004712 -0.043448 -0.000541 14 H -0.000002 -0.000064 -0.000543 -0.043451 0.004710 -0.000109 15 C 0.000247 0.000047 -0.008925 -0.005291 0.000464 0.000944 16 C 0.000047 0.000247 0.000944 0.000464 -0.005286 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 O -0.000013 0.000454 0.000694 0.000142 -0.000004 -0.000014 19 H 0.000012 -0.000105 0.000007 0.007916 -0.000510 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007909 0.000007 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000694 23 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.005809 0.001826 -0.027139 -0.014274 0.002093 0.002495 2 C 0.001828 -0.005804 -0.014274 -0.027133 0.002092 0.001626 3 C 0.002204 -0.034287 0.108671 -0.005099 0.001061 -0.020437 4 C -0.035156 0.368641 -0.016327 -0.008676 0.000003 0.000367 5 C 0.368643 -0.035154 -0.008677 -0.016331 0.000003 0.000172 6 C -0.034292 0.002207 -0.005095 0.108671 0.001061 -0.000064 7 H -0.000064 -0.000002 0.000247 0.000047 0.000109 -0.000013 8 H -0.000002 -0.000064 0.000047 0.000247 0.000109 0.000454 9 H -0.000109 -0.000543 -0.008925 0.000944 -0.000074 0.000694 10 H 0.004712 -0.043451 -0.005291 0.000464 -0.000011 0.000142 11 H -0.043448 0.004710 0.000464 -0.005286 -0.000011 -0.000004 12 H -0.000541 -0.000109 0.000944 -0.008925 -0.000074 -0.000014 13 H 0.601472 -0.010679 0.000388 0.002106 0.000000 -0.000001 14 H -0.010679 0.601473 0.002106 0.000388 0.000000 -0.000024 15 C 0.000388 0.002106 4.925782 0.511401 -0.062509 0.232660 16 C 0.002106 0.000388 0.511401 4.925773 -0.062510 -0.040895 17 C 0.000000 0.000000 -0.062509 -0.062510 4.653378 0.265671 18 O -0.000001 -0.000024 0.232660 -0.040895 0.265671 8.198845 19 H 0.000014 -0.000275 0.363413 -0.045548 0.005511 -0.034864 20 H -0.000275 0.000014 -0.045547 0.363414 0.005512 0.002095 21 H 0.000000 0.000000 0.005085 0.005083 0.370045 -0.034089 22 O -0.000024 -0.000001 -0.040894 0.232665 0.265667 -0.046007 23 H 0.000000 0.000000 0.005053 0.005054 0.344931 -0.050464 19 20 21 22 23 1 C 0.001156 -0.000241 -0.000027 0.001626 0.000173 2 C -0.000242 0.001155 -0.000027 0.002492 0.000173 3 C -0.025387 0.001566 0.000223 -0.000063 -0.000104 4 C -0.002069 0.000177 -0.000003 0.000171 0.000003 5 C 0.000178 -0.002063 -0.000003 0.000367 0.000003 6 C 0.001566 -0.025382 0.000223 -0.020439 -0.000104 7 H 0.000012 -0.000105 0.000088 0.000454 0.000002 8 H -0.000105 0.000012 0.000088 -0.000013 0.000002 9 H 0.000007 -0.000045 0.000003 -0.000014 0.000000 10 H 0.007916 -0.000511 -0.000001 -0.000004 0.000001 11 H -0.000510 0.007909 -0.000001 0.000142 0.000001 12 H -0.000045 0.000007 0.000003 0.000694 0.000000 13 H 0.000014 -0.000275 0.000000 -0.000024 0.000000 14 H -0.000275 0.000014 0.000000 -0.000001 0.000000 15 C 0.363413 -0.045547 0.005085 -0.040894 0.005053 16 C -0.045548 0.363414 0.005083 0.232665 0.005054 17 C 0.005511 0.005512 0.370045 0.265667 0.344931 18 O -0.034864 0.002095 -0.034089 -0.046007 -0.050464 19 H 0.566937 -0.000242 -0.000316 0.002095 0.000720 20 H -0.000242 0.566942 -0.000316 -0.034868 0.000720 21 H -0.000316 -0.000316 0.603112 -0.034088 -0.067658 22 O 0.002095 -0.034868 -0.034088 8.198857 -0.050464 23 H 0.000720 0.000720 -0.067658 -0.050464 0.685933 Mulliken charges: 1 1 C -0.101612 2 C -0.101596 3 C -0.147908 4 C -0.278297 5 C -0.278297 6 C -0.147907 7 H 0.123295 8 H 0.123295 9 H 0.124723 10 H 0.127342 11 H 0.127348 12 H 0.124725 13 H 0.149031 14 H 0.149026 15 C 0.078419 16 C 0.078419 17 C 0.207940 18 O -0.478346 19 H 0.160078 20 H 0.160072 21 H 0.152574 22 O -0.478351 23 H 0.126026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021683 2 C 0.021699 3 C -0.023185 4 C -0.001930 5 C -0.001918 6 C -0.023182 15 C 0.238498 16 C 0.238491 17 C 0.486539 18 O -0.478346 22 O -0.478351 Electronic spatial extent (au): = 1485.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3032 ZZ= -62.1437 XY= -0.0002 XZ= -2.8251 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.3014 ZZ= 1.8581 XY= -0.0002 XZ= -2.8251 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= 0.0008 ZZZ= -0.9042 XYY= 4.0794 XXY= 0.0002 XXZ= 0.4503 XZZ= -11.0205 YZZ= -0.0001 YYZ= -2.8067 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9190 YYYY= -453.5214 ZZZZ= -374.8309 XXXY= -0.0006 XXXZ= -18.8597 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -10.3934 ZZZY= 0.0030 XXYY= -281.2274 XXZZ= -255.2341 YYZZ= -134.5026 XXYZ= -0.0022 YYXZ= -1.1870 ZZXY= -0.0001 N-N= 6.491409567096D+02 E-N=-2.463389526507D+03 KE= 4.958692267079D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|GCF14|02-Ma r-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-1.4152396067, 1.3699383324,0.0764922835|C,-1.4149741673,-0.0414995781,0.077515255|C, -1.7374883044,-0.7030895897,-1.0930980908|C,-2.7453545831,-0.116430184 5,-2.0596090579|C,-2.7458254289,1.4412285528,-2.0605802129|C,-1.738054 6807,2.0296988664,-1.0950729315|H,-0.948506645,1.9102431918,0.89623007 27|H,-0.9480732552,-0.5804433118,0.8980533371|H,-1.5998443092,-1.78204 10795,-1.144862035|H,-2.5739051526,-0.5099504854,-3.0705785255|H,-2.57 4915457,1.8335865657,-3.072089396|H,-1.60086547,3.1086318118,-1.148392 8364|H,-3.74317066,1.8021426784,-1.773807262|H,-3.7425695004,-0.477594 2869,-1.772700096|C,0.0867808707,-0.0288899225,-2.3229292645|C,0.08641 40947,1.3545065808,-2.3240374665|C,1.9488037234,0.6641332996,-1.278567 4241|O,1.1509118274,-0.480338173,-1.5458397494|H,-0.2411315216,-0.6841 693442,-3.1182339505|H,-0.2418237572,2.0083029441,-3.1204301567|H,2.24 68739411,0.6650755253,-0.2264006358|O,1.1503485881,1.8077821804,-1.547 7363501|H,2.8378278238,0.6638095462,-1.9340125067||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.4905865|RMSD=4.131e-009|RMSF=2.641e-006|Dipole =-0.0624307,-0.0003928,-0.4247804|Quadrupole=0.4502284,-1.7110443,1.26 08159,0.0021124,2.1269717,0.0030317|PG=C01 [X(C9H12O2)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 28 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:41:42 2017. 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4152396067,1.3699383324,0.0764922835 C,0,-1.4149741673,-0.0414995781,0.077515255 C,0,-1.7374883044,-0.7030895897,-1.0930980908 C,0,-2.7453545831,-0.1164301845,-2.0596090579 C,0,-2.7458254289,1.4412285528,-2.0605802129 C,0,-1.7380546807,2.0296988664,-1.0950729315 H,0,-0.948506645,1.9102431918,0.8962300727 H,0,-0.9480732552,-0.5804433118,0.8980533371 H,0,-1.5998443092,-1.7820410795,-1.144862035 H,0,-2.5739051526,-0.5099504854,-3.0705785255 H,0,-2.574915457,1.8335865657,-3.072089396 H,0,-1.60086547,3.1086318118,-1.1483928364 H,0,-3.74317066,1.8021426784,-1.773807262 H,0,-3.7425695004,-0.4775942869,-1.772700096 C,0,0.0867808707,-0.0288899225,-2.3229292645 C,0,0.0864140947,1.3545065808,-2.3240374665 C,0,1.9488037234,0.6641332996,-1.2785674241 O,0,1.1509118274,-0.480338173,-1.5458397494 H,0,-0.2411315216,-0.6841693442,-3.1182339505 H,0,-0.2418237572,2.0083029441,-3.1204301567 H,0,2.2468739411,0.6650755253,-0.2264006358 O,0,1.1503485881,1.8077821804,-1.5477363501 H,0,2.8378278238,0.6638095462,-1.9340125067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1306 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6701 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0014 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.3174 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9481 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1867 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4793 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8256 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1644 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0588 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.963 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1839 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3233 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8255 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9628 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1836 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1659 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0569 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3243 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6667 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.001 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3196 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.949 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1915 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4792 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.0502 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 102.2712 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 88.5746 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.9514 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 127.2493 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 116.4601 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.0501 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 88.5824 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 102.2679 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 127.247 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 108.9522 calculate D2E/DX2 analytically ! ! A42 A(20,16,22) 116.4589 calculate D2E/DX2 analytically ! ! A43 A(18,17,21) 109.5615 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 107.2934 calculate D2E/DX2 analytically ! ! A45 A(18,17,23) 109.8898 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.5616 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.583 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 109.8895 calculate D2E/DX2 analytically ! ! A49 A(15,18,17) 105.8409 calculate D2E/DX2 analytically ! ! A50 A(16,22,17) 105.8402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7584 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7536 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1567 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0243 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0087 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4549 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6776 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2849 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1537 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0224 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0131 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4518 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6795 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5287 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1443 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2834 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2001 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5846 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9877 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.5342 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0813 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.6536 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.101 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 57.3772 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,19) 174.1672 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.5712 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 179.0494 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,19) -64.1607 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.2336 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) -63.7554 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,19) 53.0346 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0154 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.195 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1503 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1625 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0171 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6718 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1837 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6367 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.018 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5524 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.184 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 69.5156 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1687 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5677 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -55.1007 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2581 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -67.0055 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -169.674 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 57.0888 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,20) -174.179 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -57.3887 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -64.5813 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,20) 64.1509 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -179.0588 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 178.2215 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,20) -53.0463 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,22) 63.744 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0069 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,20) -101.5697 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,22) 109.9023 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) -109.892 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,20) 148.5313 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) 0.0033 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,6) 101.5743 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,20) -0.0023 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,22) -148.5303 calculate D2E/DX2 analytically ! ! D71 D(3,15,18,17) -123.7881 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,17) -10.7121 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,17) 141.6336 calculate D2E/DX2 analytically ! ! D74 D(6,16,22,17) 123.7813 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 10.7067 calculate D2E/DX2 analytically ! ! D76 D(20,16,22,17) -141.6335 calculate D2E/DX2 analytically ! ! D77 D(21,17,18,15) 136.1157 calculate D2E/DX2 analytically ! ! D78 D(22,17,18,15) 17.2487 calculate D2E/DX2 analytically ! ! D79 D(23,17,18,15) -102.1944 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,16) -17.2466 calculate D2E/DX2 analytically ! ! D81 D(21,17,22,16) -136.1136 calculate D2E/DX2 analytically ! ! D82 D(23,17,22,16) 102.1967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415240 1.369938 0.076492 2 6 0 -1.414974 -0.041500 0.077515 3 6 0 -1.737488 -0.703090 -1.093098 4 6 0 -2.745355 -0.116430 -2.059609 5 6 0 -2.745825 1.441229 -2.060580 6 6 0 -1.738055 2.029699 -1.095073 7 1 0 -0.948507 1.910243 0.896230 8 1 0 -0.948073 -0.580443 0.898053 9 1 0 -1.599844 -1.782041 -1.144862 10 1 0 -2.573905 -0.509950 -3.070579 11 1 0 -2.574915 1.833587 -3.072089 12 1 0 -1.600865 3.108632 -1.148393 13 1 0 -3.743171 1.802143 -1.773807 14 1 0 -3.742570 -0.477594 -1.772700 15 6 0 0.086781 -0.028890 -2.322929 16 6 0 0.086414 1.354507 -2.324037 17 6 0 1.948804 0.664133 -1.278567 18 8 0 1.150912 -0.480338 -1.545840 19 1 0 -0.241132 -0.684169 -3.118234 20 1 0 -0.241824 2.008303 -3.120430 21 1 0 2.246874 0.665076 -0.226401 22 8 0 1.150349 1.807782 -1.547736 23 1 0 2.837828 0.663810 -1.934013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401922 1.382770 0.000000 4 C 2.922572 2.518497 1.514631 0.000000 5 C 2.518456 2.922516 2.559466 1.557659 0.000000 6 C 1.382772 2.401917 2.732789 2.559463 1.514630 7 H 1.087078 2.167299 3.377784 4.009121 3.491856 8 H 2.167301 1.087078 2.145438 3.491890 4.009063 9 H 3.385374 2.134916 1.088927 2.218832 3.541367 10 H 3.844547 3.387191 2.155765 1.098323 2.203804 11 H 3.387238 3.844661 3.324518 2.203799 1.098320 12 H 2.134913 3.385371 3.814570 3.541355 2.218840 13 H 3.004941 3.499559 3.280597 2.181339 1.098724 14 H 3.499908 3.005191 2.129098 1.098724 2.181342 15 C 3.157532 2.831530 2.301084 2.845697 3.202145 16 C 2.831562 3.157603 3.012563 3.201951 2.845788 17 C 3.694744 3.694845 3.936044 4.822284 4.822340 18 O 3.555365 3.067838 2.932141 3.946806 4.375150 19 H 3.975445 3.464642 2.518058 2.777435 3.451006 20 H 3.464784 3.975529 3.701181 3.450724 2.777567 21 H 3.741611 3.741757 4.300951 5.375291 5.375284 22 O 3.067909 3.555582 3.853670 4.375055 3.946840 23 H 4.757030 4.757103 4.848615 5.638836 5.638935 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377790 2.490687 0.000000 9 H 3.814570 4.268871 2.458078 0.000000 10 H 3.324318 4.922888 4.289328 2.505073 0.000000 11 H 2.155781 4.289364 4.923026 4.211619 2.343538 12 H 1.088926 2.458087 4.268882 4.890674 4.211382 13 H 2.129073 3.866644 4.541820 4.223244 2.897339 14 H 3.280820 4.542218 3.866874 2.585930 1.746800 15 C 3.012548 3.898082 3.427807 2.702977 2.805289 16 C 2.301070 3.427831 3.898213 3.751247 3.333290 17 C 3.935907 3.831050 3.831259 4.312140 5.004465 18 O 3.853518 4.010753 3.223100 3.069507 4.024918 19 H 3.701221 4.831902 4.079349 2.635454 2.339756 20 H 2.518181 4.079531 4.832039 4.484841 3.432592 21 H 4.300749 3.608490 3.608795 4.650720 5.719261 22 O 2.932068 3.223145 4.011095 4.540121 4.643382 23 H 4.848523 4.888783 4.888948 5.128146 5.652995 11 12 13 14 15 11 H 0.000000 12 H 2.505019 0.000000 13 H 1.746810 2.586026 0.000000 14 H 2.897134 4.223467 2.279737 0.000000 15 C 3.333870 3.751230 4.280507 3.894613 0.000000 16 C 2.805668 2.702963 3.894721 4.280383 1.383397 17 C 5.004835 4.311922 5.825710 5.825756 2.244572 18 O 4.643864 4.539928 5.404973 4.898738 1.392856 19 H 3.433332 4.484918 4.500390 3.756754 1.081401 20 H 2.340124 2.635650 3.757037 4.500142 2.212271 21 H 5.719529 4.650391 6.290312 6.290482 3.089178 22 O 4.025160 3.069343 4.898742 5.405016 2.259528 23 H 5.653440 5.127997 6.680644 6.680603 2.863450 16 17 18 19 20 16 C 0.000000 17 C 2.244575 0.000000 18 O 2.259514 1.420521 0.000000 19 H 2.212292 3.161979 2.109918 0.000000 20 H 1.081402 3.161977 3.257665 2.692473 0.000000 21 H 3.089172 1.093573 2.062529 4.046398 4.046391 22 O 1.392860 1.420533 2.288121 3.257684 2.109910 23 H 2.863470 1.104524 2.074955 3.563624 3.563636 21 22 23 21 H 0.000000 22 O 2.062541 0.000000 23 H 1.806977 2.074962 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 0.813692 -0.705608 1.466820 2 6 0 0.813787 0.705830 1.466724 3 6 0 1.102938 1.366411 0.286860 4 6 0 2.082690 0.778727 -0.707534 5 6 0 2.082768 -0.778932 -0.707275 6 6 0 1.102806 -1.366379 0.287052 7 1 0 0.370402 -1.245144 2.299968 8 1 0 0.370605 1.245543 2.299814 9 1 0 0.964127 2.445356 0.238182 10 1 0 1.882569 1.171491 -1.713516 11 1 0 1.882986 -1.172046 -1.713184 12 1 0 0.963899 -2.445318 0.238528 13 1 0 3.087802 -1.139876 -0.448776 14 1 0 3.087767 1.139861 -0.449472 15 6 0 -0.755824 0.691707 -0.889902 16 6 0 -0.755813 -0.691690 -0.889916 17 6 0 -2.587465 -0.000010 0.207695 18 8 0 -1.797252 1.144044 -0.083139 19 1 0 -0.450574 1.346273 -1.694759 20 1 0 -0.450576 -1.346201 -1.694824 21 1 0 -2.855405 -0.000043 1.267935 22 8 0 -1.797280 -1.144077 -0.083224 23 1 0 -3.494821 0.000024 -0.422128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533836 0.9990267 0.9274122 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 649.1409567096 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\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo b3lyp ts.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=164757679. 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) = -500.490586542 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 6.58D+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. 52 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= 6.75D-13 9.80D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 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 -- -10.18579 -10.18562 -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 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 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 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07608 1.12044 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20298 1.25151 1.28994 Alpha virt. eigenvalues -- 1.31434 1.32930 1.39993 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56380 1.58418 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67990 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05922 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18127 2.18377 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27817 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76763 2.80343 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12428 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863773 0.513830 -0.040451 -0.030121 -0.024797 0.567558 2 C 0.513830 4.863729 0.567575 -0.024797 -0.030115 -0.040454 3 C -0.040451 0.567575 4.996739 0.371241 -0.035093 -0.023077 4 C -0.030121 -0.024797 0.371241 5.075096 0.329145 -0.035089 5 C -0.024797 -0.030115 -0.035093 0.329145 5.075088 0.371231 6 C 0.567558 -0.040454 -0.023077 -0.035089 0.371231 4.996749 7 H 0.366954 -0.050071 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366954 -0.049077 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053193 0.005215 0.000197 10 H 0.000899 0.003489 -0.037713 0.356906 -0.028743 0.001628 11 H 0.003490 0.000899 0.001630 -0.028745 0.356914 -0.037704 12 H -0.038391 0.007059 0.000197 0.005215 -0.053191 0.361729 13 H -0.005809 0.001828 0.002204 -0.035156 0.368643 -0.034292 14 H 0.001826 -0.005804 -0.034287 0.368641 -0.035154 0.002207 15 C -0.027139 -0.014274 0.108671 -0.016327 -0.008677 -0.005095 16 C -0.014274 -0.027133 -0.005099 -0.008676 -0.016331 0.108671 17 C 0.002093 0.002092 0.001061 0.000003 0.000003 0.001061 18 O 0.002495 0.001626 -0.020437 0.000367 0.000172 -0.000064 19 H 0.001156 -0.000242 -0.025387 -0.002069 0.000178 0.001566 20 H -0.000241 0.001155 0.001566 0.000177 -0.002063 -0.025382 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001626 0.002492 -0.000063 0.000171 0.000367 -0.020439 23 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 7 8 9 10 11 12 1 C 0.366954 -0.050071 0.007059 0.000899 0.003490 -0.038391 2 C -0.050071 0.366954 -0.038390 0.003489 0.000899 0.007059 3 C 0.005863 -0.049077 0.361727 -0.037713 0.001630 0.000197 4 C -0.000116 0.005622 -0.053193 0.356906 -0.028745 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028743 0.356914 -0.053191 6 C -0.049077 0.005863 0.000197 0.001628 -0.037704 0.361729 7 H 0.612039 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612040 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610158 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625258 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625235 -0.001213 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001213 0.610154 13 H -0.000064 -0.000002 -0.000109 0.004712 -0.043448 -0.000541 14 H -0.000002 -0.000064 -0.000543 -0.043451 0.004710 -0.000109 15 C 0.000247 0.000047 -0.008925 -0.005291 0.000464 0.000944 16 C 0.000047 0.000247 0.000944 0.000464 -0.005286 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 O -0.000013 0.000454 0.000694 0.000142 -0.000004 -0.000014 19 H 0.000012 -0.000105 0.000007 0.007916 -0.000510 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007909 0.000007 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000694 23 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.005809 0.001826 -0.027139 -0.014274 0.002093 0.002495 2 C 0.001828 -0.005804 -0.014274 -0.027133 0.002092 0.001626 3 C 0.002204 -0.034287 0.108671 -0.005099 0.001061 -0.020437 4 C -0.035156 0.368641 -0.016327 -0.008676 0.000003 0.000367 5 C 0.368643 -0.035154 -0.008677 -0.016331 0.000003 0.000172 6 C -0.034292 0.002207 -0.005095 0.108671 0.001061 -0.000064 7 H -0.000064 -0.000002 0.000247 0.000047 0.000109 -0.000013 8 H -0.000002 -0.000064 0.000047 0.000247 0.000109 0.000454 9 H -0.000109 -0.000543 -0.008925 0.000944 -0.000074 0.000694 10 H 0.004712 -0.043451 -0.005291 0.000464 -0.000011 0.000142 11 H -0.043448 0.004710 0.000464 -0.005286 -0.000011 -0.000004 12 H -0.000541 -0.000109 0.000944 -0.008925 -0.000074 -0.000014 13 H 0.601472 -0.010679 0.000388 0.002106 0.000000 -0.000001 14 H -0.010679 0.601473 0.002106 0.000388 0.000000 -0.000024 15 C 0.000388 0.002106 4.925783 0.511401 -0.062509 0.232660 16 C 0.002106 0.000388 0.511401 4.925773 -0.062510 -0.040895 17 C 0.000000 0.000000 -0.062509 -0.062510 4.653378 0.265671 18 O -0.000001 -0.000024 0.232660 -0.040895 0.265671 8.198844 19 H 0.000014 -0.000275 0.363413 -0.045548 0.005511 -0.034864 20 H -0.000275 0.000014 -0.045547 0.363414 0.005512 0.002095 21 H 0.000000 0.000000 0.005085 0.005083 0.370045 -0.034089 22 O -0.000024 -0.000001 -0.040894 0.232665 0.265667 -0.046007 23 H 0.000000 0.000000 0.005053 0.005054 0.344931 -0.050464 19 20 21 22 23 1 C 0.001156 -0.000241 -0.000027 0.001626 0.000173 2 C -0.000242 0.001155 -0.000027 0.002492 0.000173 3 C -0.025387 0.001566 0.000223 -0.000063 -0.000104 4 C -0.002069 0.000177 -0.000003 0.000171 0.000003 5 C 0.000178 -0.002063 -0.000003 0.000367 0.000003 6 C 0.001566 -0.025382 0.000223 -0.020439 -0.000104 7 H 0.000012 -0.000105 0.000088 0.000454 0.000002 8 H -0.000105 0.000012 0.000088 -0.000013 0.000002 9 H 0.000007 -0.000045 0.000003 -0.000014 0.000000 10 H 0.007916 -0.000511 -0.000001 -0.000004 0.000001 11 H -0.000510 0.007909 -0.000001 0.000142 0.000001 12 H -0.000045 0.000007 0.000003 0.000694 0.000000 13 H 0.000014 -0.000275 0.000000 -0.000024 0.000000 14 H -0.000275 0.000014 0.000000 -0.000001 0.000000 15 C 0.363413 -0.045547 0.005085 -0.040894 0.005053 16 C -0.045548 0.363414 0.005083 0.232665 0.005054 17 C 0.005511 0.005512 0.370045 0.265667 0.344931 18 O -0.034864 0.002095 -0.034089 -0.046007 -0.050464 19 H 0.566937 -0.000242 -0.000316 0.002095 0.000720 20 H -0.000242 0.566941 -0.000316 -0.034868 0.000720 21 H -0.000316 -0.000316 0.603112 -0.034088 -0.067658 22 O 0.002095 -0.034868 -0.034088 8.198857 -0.050464 23 H 0.000720 0.000720 -0.067658 -0.050464 0.685933 Mulliken charges: 1 1 C -0.101611 2 C -0.101595 3 C -0.147909 4 C -0.278298 5 C -0.278296 6 C -0.147907 7 H 0.123295 8 H 0.123295 9 H 0.124723 10 H 0.127342 11 H 0.127348 12 H 0.124725 13 H 0.149031 14 H 0.149026 15 C 0.078419 16 C 0.078418 17 C 0.207940 18 O -0.478345 19 H 0.160079 20 H 0.160073 21 H 0.152574 22 O -0.478351 23 H 0.126026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021683 2 C 0.021700 3 C -0.023186 4 C -0.001930 5 C -0.001917 6 C -0.023182 15 C 0.238497 16 C 0.238491 17 C 0.486540 18 O -0.478345 22 O -0.478351 APT charges: 1 1 C -0.068093 2 C -0.068039 3 C 0.096364 4 C 0.094283 5 C 0.094279 6 C 0.096398 7 H 0.007983 8 H 0.007983 9 H -0.023349 10 H -0.045916 11 H -0.045909 12 H -0.023345 13 H -0.051918 14 H -0.051914 15 C 0.311578 16 C 0.311579 17 C 0.812941 18 O -0.647172 19 H 0.010292 20 H 0.010294 21 H -0.052769 22 O -0.647158 23 H -0.128390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060110 2 C -0.060056 3 C 0.073015 4 C -0.003547 5 C -0.003549 6 C 0.073053 15 C 0.321869 16 C 0.321873 17 C 0.631781 18 O -0.647172 22 O -0.647158 Electronic spatial extent (au): = 1485.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3032 ZZ= -62.1437 XY= -0.0002 XZ= -2.8251 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.3014 ZZ= 1.8581 XY= -0.0002 XZ= -2.8251 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= 0.0008 ZZZ= -0.9042 XYY= 4.0794 XXY= 0.0002 XXZ= 0.4503 XZZ= -11.0205 YZZ= 0.0000 YYZ= -2.8067 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9190 YYYY= -453.5214 ZZZZ= -374.8309 XXXY= -0.0006 XXXZ= -18.8597 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -10.3934 ZZZY= 0.0030 XXYY= -281.2274 XXZZ= -255.2341 YYZZ= -134.5026 XXYZ= -0.0022 YYXZ= -1.1869 ZZXY= -0.0001 N-N= 6.491409567096D+02 E-N=-2.463389529107D+03 KE= 4.958692269546D+02 Exact polarizability: 113.356 0.001 96.188 1.769 -0.001 95.221 Approx polarizability: 162.478 0.002 176.003 16.891 -0.001 166.125 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 --- -520.8942 -6.3611 -4.6081 -4.5200 -0.0011 -0.0010 Low frequencies --- -0.0007 65.8768 110.9709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1867664 6.7620336 5.4668891 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 -- -520.8942 65.8662 110.9702 Red. masses -- 7.0574 3.4201 2.2863 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5117 0.3407 1.2908 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 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 18 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 19 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 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 -- 131.8482 162.6199 167.5340 Red. masses -- 4.4022 2.6033 4.6625 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 18 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 19 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 20 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 22 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 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 -- 232.5614 264.5595 391.1314 Red. masses -- 4.1727 4.1078 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7802 3.5633 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 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 18 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 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 -- 527.5183 549.2857 582.5724 Red. masses -- 3.2829 5.4811 3.8360 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0244 0.0083 1.1348 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 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 7 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 19 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 20 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 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 -- 597.3767 700.9892 744.6279 Red. masses -- 5.4915 1.1696 6.5816 Frc consts -- 1.1546 0.3386 2.1501 IR Inten -- 2.4061 19.8444 1.5289 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 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 10 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 19 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 20 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 21 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 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 -- 781.1956 817.5791 818.3599 Red. masses -- 1.1467 1.6016 1.5545 Frc consts -- 0.4123 0.6308 0.6134 IR Inten -- 15.4404 1.0277 26.5570 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 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 5 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 6 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 12 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 15 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 19 1 -0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 20 1 -0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 23 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5987 849.3907 866.8417 Red. masses -- 1.9909 1.6201 3.8488 Frc consts -- 0.8229 0.6886 1.7040 IR Inten -- 0.6364 1.7944 11.9635 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 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 6 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 7 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 19 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 20 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 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 -- 925.8617 961.4504 961.7316 Red. masses -- 2.1422 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6569 0.1791 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 5 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 6 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 7 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 0.53 -0.12 0.32 8 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 -0.53 -0.12 -0.32 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.11 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 19 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 20 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 -0.01 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 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 -- 972.1119 1008.1313 1016.8754 Red. masses -- 3.5435 1.7772 5.8228 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0170 6.3572 2.3092 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 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 5 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 18 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 19 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 20 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 21 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 22 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 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 -- 1024.9468 1051.8541 1072.3468 Red. masses -- 2.8536 2.0157 1.8903 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6129 5.3950 82.5806 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 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 4 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 5 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 6 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 7 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 9 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 10 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 12 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 13 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 15 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 17 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 18 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 19 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 23 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1080.2221 1111.3730 1163.9560 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0761 1.2708 1.2019 IR Inten -- 1.4108 4.7892 9.4245 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 0.00 -0.01 0.01 -0.10 -0.04 0.00 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 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 11 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 14 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 19 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 20 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 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 -- 1187.6590 1191.3245 1198.8704 Red. masses -- 1.1786 1.1627 1.9791 Frc consts -- 0.9795 0.9723 1.6759 IR Inten -- 65.1446 0.0073 235.8994 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 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.12 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.12 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 10 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 11 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 18 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 19 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 20 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 21 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 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 -- 1212.5410 1233.9284 1290.5958 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3200 4.8083 3.6967 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 0.01 0.01 0.00 0.00 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 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 20 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 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 -- 1305.0112 1324.0176 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8619 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 -0.02 -0.05 0.06 -0.01 -0.03 0.02 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 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 15 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 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 -- 1405.1390 1459.6521 1461.2632 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7882 5.4400 58.7764 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 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 7 1 -0.06 0.40 0.25 0.00 -0.01 -0.01 -0.01 -0.12 -0.08 8 1 0.06 0.40 -0.25 0.00 -0.01 0.01 -0.01 0.12 -0.08 9 1 0.15 0.05 -0.32 -0.01 0.00 0.01 -0.18 0.04 0.10 10 1 -0.11 0.23 0.08 0.01 0.00 0.00 -0.02 0.20 0.10 11 1 0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 0.10 12 1 -0.15 0.05 0.32 0.01 0.00 -0.01 -0.18 -0.04 0.10 13 1 0.06 0.18 -0.09 -0.01 -0.01 0.01 -0.12 -0.24 0.05 14 1 -0.06 0.18 0.09 0.01 -0.01 -0.01 -0.12 0.24 0.05 15 6 0.00 0.00 0.00 -0.05 0.03 0.04 -0.07 0.23 0.01 16 6 0.00 0.00 0.00 0.05 0.03 -0.04 -0.07 -0.23 0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 0.03 18 8 0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.03 -0.01 19 1 0.00 0.00 0.00 0.10 -0.15 -0.05 0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 -0.15 0.05 0.41 0.16 -0.17 21 1 0.00 -0.04 0.00 0.00 -0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 -0.02 0.02 0.02 0.03 -0.01 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 -- 1483.5623 1518.1598 1539.0069 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7019 0.8049 9.8860 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 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 5 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 6 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 7 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 12 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 20 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 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 -- 1568.9770 1573.4847 1613.1454 Red. masses -- 2.7026 1.2328 3.8025 Frc consts -- 3.9198 1.7983 5.8300 IR Inten -- 18.6249 1.2255 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 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 5 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 7 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 8 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 10 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 11 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 13 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 14 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 15 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 20 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 21 1 -0.38 0.00 -0.12 0.67 0.00 0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 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 -- 2966.7568 3016.4990 3032.3266 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.7040 36.2154 76.4844 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 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 11 1 0.00 0.00 0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.14 14 1 -0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3033.4164 3058.2828 3111.4223 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2502 IR Inten -- 3.7368 54.7747 40.9794 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 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 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 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 22 8 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 0.12 0.00 0.07 58 59 60 A A A Frequencies -- 3160.3550 3163.3339 3182.7989 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9930 2.4081 29.6978 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 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 8 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 9 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3198.6301 3240.2529 3259.6344 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9028 IR Inten -- 25.2849 0.3581 8.2250 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 0.02 -0.03 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.21 -0.43 0.51 0.20 0.44 -0.51 20 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.20 -0.44 -0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 -- 923.905171806.499381945.99678 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 0.00001 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): 1.95338 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.3 (Joules/Mol) 121.38726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.66 189.70 233.97 241.04 (Kelvin) 334.60 380.64 562.75 758.98 790.30 838.19 859.49 1008.57 1071.35 1123.96 1176.31 1177.44 1205.12 1222.08 1247.19 1332.11 1383.31 1383.72 1398.65 1450.47 1463.06 1474.67 1513.38 1542.87 1554.20 1599.02 1674.67 1708.77 1714.05 1724.90 1744.57 1775.35 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.43 2134.51 2184.29 2214.28 2257.41 2263.89 2320.95 4268.50 4340.06 4362.84 4364.40 4400.18 4476.64 4547.04 4551.33 4579.33 4602.11 4662.00 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.637 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 25.105 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 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 0.133384D-72 -72.874895 -167.800648 Total V=0 0.126614D+17 16.102480 37.077331 Vib (Bot) 0.280463D-86 -86.552125 -199.293633 Vib (Bot) 1 0.313294D+01 0.495953 1.141973 Vib (Bot) 2 0.184526D+01 0.266058 0.612622 Vib (Bot) 3 0.154549D+01 0.189067 0.435342 Vib (Bot) 4 0.124217D+01 0.094181 0.216860 Vib (Bot) 5 0.120386D+01 0.080575 0.185531 Vib (Bot) 6 0.845956D+00 -0.072652 -0.167288 Vib (Bot) 7 0.732512D+00 -0.135185 -0.311275 Vib (Bot) 8 0.458633D+00 -0.338535 -0.779506 Vib (Bot) 9 0.303873D+00 -0.517308 -1.191147 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252117 Vib (Bot) 11 0.260894D+00 -0.583537 -1.343643 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.266226D+03 2.425251 5.584347 Vib (V=0) 1 0.367259D+01 0.564973 1.300898 Vib (V=0) 2 0.241181D+01 0.382342 0.880375 Vib (V=0) 3 0.212436D+01 0.327228 0.753471 Vib (V=0) 4 0.183902D+01 0.264587 0.609235 Vib (V=0) 5 0.180356D+01 0.256131 0.589764 Vib (V=0) 6 0.148267D+01 0.171045 0.393845 Vib (V=0) 7 0.138689D+01 0.142042 0.327064 Vib (V=0) 8 0.117849D+01 0.071325 0.164231 Vib (V=0) 9 0.108510D+01 0.035469 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645134D+06 5.809650 13.377214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002044 0.000000621 -0.000002567 2 6 -0.000000647 -0.000000827 -0.000000780 3 6 -0.000000351 0.000000551 0.000000470 4 6 0.000000196 -0.000001661 -0.000001137 5 6 0.000001305 0.000000422 -0.000001115 6 6 -0.000001113 0.000000602 0.000003099 7 1 -0.000001153 0.000000003 -0.000000093 8 1 -0.000000811 0.000000287 -0.000000364 9 1 -0.000000983 -0.000000188 0.000001318 10 1 0.000000598 -0.000000210 -0.000000961 11 1 0.000001481 -0.000000078 -0.000000897 12 1 -0.000000126 0.000000143 -0.000000074 13 1 0.000000447 0.000000674 -0.000002278 14 1 0.000000480 -0.000000340 -0.000001437 15 6 0.000008458 0.000003548 0.000000215 16 6 0.000006368 -0.000003251 -0.000003649 17 6 -0.000002798 0.000004356 -0.000004632 18 8 -0.000009704 -0.000002928 0.000004312 19 1 0.000001963 0.000001539 -0.000001236 20 1 -0.000001015 -0.000000215 0.000000798 21 1 -0.000000543 0.000000137 0.000001908 22 8 -0.000005932 -0.000003558 0.000006323 23 1 0.000001837 0.000000373 0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009704 RMS 0.000002638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006134 RMS 0.000001393 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 0.00207 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 --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D66 D73 1 -0.56948 -0.56943 0.17308 -0.17305 -0.15253 D76 D5 D11 D17 D44 1 0.15251 0.12040 -0.12039 0.11463 -0.11463 Angle between quadratic step and forces= 76.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013694 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R17 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R18 2.63212 -0.00001 0.00000 0.00001 0.00001 2.63212 R19 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 -0.00001 0.00000 0.00000 0.00000 2.63212 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R24 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64387 0.00000 0.00000 0.00007 0.00007 1.64394 A12 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A15 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A23 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A28 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A29 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64394 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A32 1.78497 0.00000 0.00000 -0.00014 -0.00014 1.78483 A33 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A34 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A35 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A36 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A37 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54606 0.00000 0.00000 0.00000 0.00000 1.54605 A39 1.78491 -0.00001 0.00000 -0.00008 -0.00008 1.78483 A40 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A44 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A45 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A46 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A47 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A48 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.84727 0.00000 0.00000 -0.00006 -0.00006 1.84721 A50 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D3 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D6 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D7 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D8 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D9 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D10 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D11 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D12 2.98720 0.00000 0.00000 0.00005 0.00005 2.98724 D13 1.15231 0.00000 0.00000 0.00004 0.00004 1.15234 D14 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D15 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D16 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D17 0.55028 0.00000 0.00000 0.00020 0.00020 0.55048 D18 2.72523 0.00000 0.00000 0.00019 0.00019 2.72543 D19 -1.55829 0.00000 0.00000 0.00020 0.00020 -1.55809 D20 -3.00546 0.00000 0.00000 0.00012 0.00012 -3.00534 D21 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83039 D22 1.16916 0.00000 0.00000 0.00012 0.00012 1.16928 D23 -1.21360 0.00000 0.00000 0.00018 0.00018 -1.21342 D24 0.96135 0.00000 0.00000 0.00018 0.00018 0.96153 D25 2.96101 0.00000 0.00000 0.00018 0.00018 2.96120 D26 -0.99660 0.00000 0.00000 0.00009 0.00009 -0.99651 D27 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D28 3.03979 0.00000 0.00000 0.00008 0.00008 3.03987 D29 1.12698 0.00000 0.00000 0.00008 0.00008 1.12706 D30 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D31 -1.11981 0.00000 0.00000 0.00007 0.00007 -1.11975 D32 -3.11076 0.00000 0.00000 0.00011 0.00011 -3.11066 D33 -1.11274 0.00000 0.00000 0.00004 0.00004 -1.11270 D34 0.92563 0.00000 0.00000 0.00009 0.00009 0.92572 D35 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D36 2.16761 0.00000 0.00000 -0.00030 -0.00030 2.16732 D37 -2.09702 0.00000 0.00000 -0.00030 -0.00030 -2.09732 D38 -2.16704 0.00000 0.00000 -0.00027 -0.00027 -2.16732 D39 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D40 2.01885 0.00000 0.00000 -0.00031 -0.00031 2.01855 D41 2.09760 0.00000 0.00000 -0.00028 -0.00028 2.09732 D42 -2.01824 0.00000 0.00000 -0.00031 -0.00031 -2.01855 D43 0.00031 0.00000 0.00000 -0.00032 -0.00032 0.00000 D44 -0.55069 0.00000 0.00000 0.00022 0.00022 -0.55047 D45 3.00518 0.00000 0.00000 0.00016 0.00016 3.00534 D46 1.21328 0.00000 0.00000 0.00015 0.00015 1.21342 D47 -2.72566 0.00000 0.00000 0.00023 0.00023 -2.72542 D48 0.83021 0.00000 0.00000 0.00018 0.00018 0.83039 D49 -0.96169 0.00000 0.00000 0.00016 0.00016 -0.96153 D50 1.55785 0.00000 0.00000 0.00024 0.00024 1.55809 D51 -1.16947 0.00000 0.00000 0.00019 0.00019 -1.16928 D52 -2.96137 0.00000 0.00000 0.00017 0.00017 -2.96120 D53 0.99639 0.00000 0.00000 0.00012 0.00012 0.99651 D54 -3.04000 0.00000 0.00000 0.00013 0.00013 -3.03987 D55 -1.00162 0.00000 0.00000 0.00018 0.00018 -1.00145 D56 -1.12716 0.00000 0.00000 0.00010 0.00010 -1.12706 D57 1.11965 0.00000 0.00000 0.00011 0.00011 1.11975 D58 -3.12517 0.00000 0.00000 0.00015 0.00015 -3.12502 D59 3.11055 0.00000 0.00000 0.00010 0.00010 3.11066 D60 -0.92583 0.00000 0.00000 0.00011 0.00011 -0.92572 D61 1.11254 0.00000 0.00000 0.00016 0.00016 1.11270 D62 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D63 -1.77273 0.00000 0.00000 -0.00012 -0.00012 -1.77285 D64 1.91816 0.00000 0.00000 -0.00022 -0.00022 1.91794 D65 -1.91798 0.00000 0.00000 0.00004 0.00004 -1.91794 D66 2.59236 0.00000 0.00000 0.00003 0.00003 2.59239 D67 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D68 1.77281 0.00000 0.00000 0.00004 0.00004 1.77285 D69 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D70 -2.59234 0.00000 0.00000 -0.00005 -0.00005 -2.59240 D71 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D72 -0.18696 0.00000 0.00000 -0.00021 -0.00021 -0.18717 D73 2.47197 0.00000 0.00000 -0.00023 -0.00023 2.47174 D74 2.16039 0.00000 0.00000 0.00026 0.00026 2.16065 D75 0.18687 0.00000 0.00000 0.00030 0.00030 0.18717 D76 -2.47197 0.00000 0.00000 0.00023 0.00023 -2.47174 D77 2.37567 0.00000 0.00000 0.00037 0.00037 2.37604 D78 0.30105 0.00000 0.00000 0.00040 0.00040 0.30144 D79 -1.78363 0.00000 0.00000 0.00038 0.00038 -1.78324 D80 -0.30101 0.00000 0.00000 -0.00043 -0.00043 -0.30144 D81 -2.37563 0.00000 0.00000 -0.00041 -0.00041 -2.37604 D82 1.78367 0.00000 0.00000 -0.00042 -0.00042 1.78324 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-3.670314D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6701 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0014 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3174 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1867 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1644 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0588 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.963 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1839 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3233 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8255 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9628 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1836 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1659 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0569 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3243 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6667 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.001 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3196 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.949 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1915 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4792 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.0502 -DE/DX = 0.0 ! ! A32 A(3,15,18) 102.2712 -DE/DX = 0.0 ! ! A33 A(3,15,19) 88.5746 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9514 -DE/DX = 0.0 ! ! A35 A(16,15,19) 127.2493 -DE/DX = 0.0 ! ! A36 A(18,15,19) 116.4601 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0501 -DE/DX = 0.0 ! ! A38 A(6,16,20) 88.5824 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.2679 -DE/DX = 0.0 ! ! A40 A(15,16,20) 127.247 -DE/DX = 0.0 ! ! A41 A(15,16,22) 108.9522 -DE/DX = 0.0 ! ! A42 A(20,16,22) 116.4589 -DE/DX = 0.0 ! ! A43 A(18,17,21) 109.5615 -DE/DX = 0.0 ! ! A44 A(18,17,22) 107.2934 -DE/DX = 0.0 ! ! A45 A(18,17,23) 109.8898 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5616 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.583 -DE/DX = 0.0 ! ! A48 A(22,17,23) 109.8895 -DE/DX = 0.0 ! ! A49 A(15,18,17) 105.8409 -DE/DX = 0.0 ! ! A50 A(16,22,17) 105.8402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7584 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7536 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2895 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1567 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0243 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0087 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4549 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6776 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2849 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1537 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0224 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0131 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4518 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6795 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5287 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1443 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2834 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2001 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5846 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9877 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5342 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0813 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6536 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.101 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 57.3772 -DE/DX = 0.0 ! ! D28 D(2,3,15,19) 174.1672 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.5712 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 179.0494 -DE/DX = 0.0 ! ! D31 D(4,3,15,19) -64.1607 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2336 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) -63.7554 -DE/DX = 0.0 ! ! D34 D(9,3,15,19) 53.0346 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.195 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1503 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1625 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0171 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6718 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1837 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6367 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.018 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5524 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.184 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5156 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1687 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5677 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.1007 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2581 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0055 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -169.674 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.0888 -DE/DX = 0.0 ! ! D54 D(1,6,16,20) -174.179 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -57.3887 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -64.5813 -DE/DX = 0.0 ! ! D57 D(5,6,16,20) 64.1509 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0588 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 178.2215 -DE/DX = 0.0 ! ! D60 D(12,6,16,20) -53.0463 -DE/DX = 0.0 ! ! D61 D(12,6,16,22) 63.744 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0069 -DE/DX = 0.0 ! ! D63 D(3,15,16,20) -101.5697 -DE/DX = 0.0 ! ! D64 D(3,15,16,22) 109.9023 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) -109.892 -DE/DX = 0.0 ! ! D66 D(18,15,16,20) 148.5313 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 0.0033 -DE/DX = 0.0 ! ! D68 D(19,15,16,6) 101.5743 -DE/DX = 0.0 ! ! D69 D(19,15,16,20) -0.0023 -DE/DX = 0.0 ! ! D70 D(19,15,16,22) -148.5303 -DE/DX = 0.0 ! ! D71 D(3,15,18,17) -123.7881 -DE/DX = 0.0 ! ! D72 D(16,15,18,17) -10.7121 -DE/DX = 0.0 ! ! D73 D(19,15,18,17) 141.6336 -DE/DX = 0.0 ! ! D74 D(6,16,22,17) 123.7813 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 10.7067 -DE/DX = 0.0 ! ! D76 D(20,16,22,17) -141.6335 -DE/DX = 0.0 ! ! D77 D(21,17,18,15) 136.1157 -DE/DX = 0.0 ! ! D78 D(22,17,18,15) 17.2487 -DE/DX = 0.0 ! ! D79 D(23,17,18,15) -102.1944 -DE/DX = 0.0 ! ! D80 D(18,17,22,16) -17.2466 -DE/DX = 0.0 ! ! D81 D(21,17,22,16) -136.1136 -DE/DX = 0.0 ! ! 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00037,-0.00000278|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 12 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:53:53 2017.