Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7920. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06192 -0.57276 0. C -0.06533 0.8352 0.00313 C 0.32287 1.49131 -1.1574 C 1.41548 0.9105 -2.0232 C 1.41869 -0.63206 -2.02726 C 0.3306 -1.2221 -1.16239 H -0.52279 -1.12095 0.81645 H -0.52828 1.37777 0.82206 H 0.16708 2.56489 -1.25627 H 1.35299 1.29877 -3.05657 H 1.35564 -1.01516 -3.06256 H 0.17773 -2.29531 -1.26766 H 2.39353 -0.9967 -1.63777 H 2.38786 1.27717 -1.62957 C -3.11918 0.32346 -1.24601 C -1.22873 0.68293 -2.51458 C -1.41149 -0.70019 -2.40663 H -4.14687 0.42915 -1.61538 H -0.79364 1.28743 -3.28749 H -1.15956 -1.50881 -3.06556 H -2.98268 0.39102 -0.15877 O -2.60623 -0.95773 -1.70127 O -2.30432 1.34401 -1.88278 Add virtual bond connecting atoms C16 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5102 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0893 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2143 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) 1.51 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) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2035 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.1591 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4532 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.4529 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.4118 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0731 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4111 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0555 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1364 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8898 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0334 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.153 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8895 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9803 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1036 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.2714 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.4977 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 90.869 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 101.7688 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8055 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0919 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.643 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4152 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2123 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3451 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8142 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4149 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2095 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0887 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6473 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3374 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0396 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1447 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.9605 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5197 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 98.8434 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 93.8902 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 98.8765 calculate D2E/DX2 analytically ! ! A32 A(18,15,21) 116.3557 calculate D2E/DX2 analytically ! ! A33 A(18,15,22) 108.0646 calculate D2E/DX2 analytically ! ! A34 A(18,15,23) 108.0667 calculate D2E/DX2 analytically ! ! A35 A(21,15,22) 108.6998 calculate D2E/DX2 analytically ! ! A36 A(21,15,23) 108.7275 calculate D2E/DX2 analytically ! ! A37 A(22,15,23) 106.4992 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 113.8969 calculate D2E/DX2 analytically ! ! A39 A(3,16,19) 87.2319 calculate D2E/DX2 analytically ! ! A40 A(3,16,23) 95.0835 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 131.6949 calculate D2E/DX2 analytically ! ! A42 A(17,16,23) 109.1969 calculate D2E/DX2 analytically ! ! A43 A(19,16,23) 111.5527 calculate D2E/DX2 analytically ! ! A44 A(6,17,16) 100.0447 calculate D2E/DX2 analytically ! ! A45 A(6,17,20) 89.0058 calculate D2E/DX2 analytically ! ! A46 A(6,17,22) 110.1144 calculate D2E/DX2 analytically ! ! A47 A(16,17,20) 131.8194 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 109.2404 calculate D2E/DX2 analytically ! ! A49 A(20,17,22) 111.6037 calculate D2E/DX2 analytically ! ! A50 A(10,19,16) 109.2056 calculate D2E/DX2 analytically ! ! A51 A(15,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A52 A(15,23,16) 107.1281 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0661 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1646 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0666 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3411 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.9713 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -69.7397 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.6118 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0758 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.3074 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.497 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.1475 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 60.3319 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.4884 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.133 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -108.6826 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.8129 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.4067 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.7394 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.7447 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.1509 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.703 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -66.2573 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 58.3365 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 173.1904 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -46.1912 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 178.8209 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 67.4171 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 74.2875 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -60.7005 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -172.1042 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -169.4216 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 55.5904 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -55.8133 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.1222 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.8428 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7817 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -125.0852 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.1202 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.2553 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.5281 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.5069 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.1314 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -39.4801 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 86.453 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,19) -155.7564 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.5944 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.6417 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 70.9939 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -158.1918 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.0443 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -53.6035 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 86.9627 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.8011 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -168.4489 calculate D2E/DX2 analytically ! ! D56 D(1,6,17,16) 66.7472 calculate D2E/DX2 analytically ! ! D57 D(1,6,17,20) -160.8613 calculate D2E/DX2 analytically ! ! D58 D(1,6,17,22) -48.1677 calculate D2E/DX2 analytically ! ! D59 D(5,6,17,16) -55.4819 calculate D2E/DX2 analytically ! ! D60 D(5,6,17,20) 76.9096 calculate D2E/DX2 analytically ! ! D61 D(5,6,17,22) -170.3968 calculate D2E/DX2 analytically ! ! D62 D(12,6,17,16) -172.0712 calculate D2E/DX2 analytically ! ! D63 D(12,6,17,20) -39.6797 calculate D2E/DX2 analytically ! ! D64 D(12,6,17,22) 73.0139 calculate D2E/DX2 analytically ! ! D65 D(4,10,19,16) -15.6114 calculate D2E/DX2 analytically ! ! D66 D(18,15,22,17) 124.5966 calculate D2E/DX2 analytically ! ! D67 D(21,15,22,17) -108.2908 calculate D2E/DX2 analytically ! ! D68 D(23,15,22,17) 8.6953 calculate D2E/DX2 analytically ! ! D69 D(18,15,23,16) -124.6643 calculate D2E/DX2 analytically ! ! D70 D(21,15,23,16) 108.2032 calculate D2E/DX2 analytically ! ! D71 D(22,15,23,16) -8.7644 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,6) -10.8091 calculate D2E/DX2 analytically ! ! D73 D(3,16,17,20) -108.5583 calculate D2E/DX2 analytically ! ! D74 D(3,16,17,22) 104.7686 calculate D2E/DX2 analytically ! ! D75 D(19,16,17,6) 98.0931 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,20) 0.3439 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,22) -146.3292 calculate D2E/DX2 analytically ! ! D78 D(23,16,17,6) -115.6947 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,20) 146.5561 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,22) -0.117 calculate D2E/DX2 analytically ! ! D81 D(3,16,19,10) 37.5033 calculate D2E/DX2 analytically ! ! D82 D(17,16,19,10) -82.5017 calculate D2E/DX2 analytically ! ! D83 D(23,16,19,10) 131.8782 calculate D2E/DX2 analytically ! ! D84 D(3,16,23,15) -111.879 calculate D2E/DX2 analytically ! ! D85 D(17,16,23,15) 5.612 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,15) 159.0946 calculate D2E/DX2 analytically ! ! D87 D(6,17,22,15) 103.5135 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -5.4255 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -159.2968 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061920 -0.572755 0.000000 2 6 0 -0.065334 0.835205 0.003126 3 6 0 0.322875 1.491315 -1.157401 4 6 0 1.415479 0.910497 -2.023200 5 6 0 1.418690 -0.632062 -2.027256 6 6 0 0.330599 -1.222095 -1.162392 7 1 0 -0.522789 -1.120953 0.816450 8 1 0 -0.528282 1.377766 0.822061 9 1 0 0.167085 2.564889 -1.256265 10 1 0 1.352993 1.298767 -3.056567 11 1 0 1.355637 -1.015162 -3.062559 12 1 0 0.177729 -2.295306 -1.267657 13 1 0 2.393533 -0.996702 -1.637766 14 1 0 2.387862 1.277173 -1.629571 15 6 0 -3.119181 0.323461 -1.246011 16 6 0 -1.228729 0.682929 -2.514585 17 6 0 -1.411488 -0.700194 -2.406629 18 1 0 -4.146872 0.429152 -1.615378 19 1 0 -0.793644 1.287431 -3.287487 20 1 0 -1.159560 -1.508811 -3.065562 21 1 0 -2.982675 0.391017 -0.158771 22 8 0 -2.606233 -0.957727 -1.701270 23 8 0 -2.304316 1.344015 -1.882776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397505 1.388528 0.000000 4 C 2.911371 2.510870 1.510212 0.000000 5 C 2.511073 2.911640 2.542870 1.542568 0.000000 6 C 1.388117 2.397431 2.713426 2.542814 1.509990 7 H 1.086053 2.167329 3.381594 3.993405 3.477789 8 H 2.167443 1.085978 2.157691 3.477363 3.993584 9 H 3.387544 2.152183 1.089314 2.209907 3.518727 10 H 3.853203 3.404153 2.169113 1.105670 2.189040 11 H 3.403595 3.852459 3.313405 2.189066 1.105710 12 H 2.152108 3.387339 3.791005 3.518529 2.209832 13 H 2.981820 3.477705 3.272400 2.177741 1.111298 14 H 3.475509 2.979799 2.129078 1.111271 2.177757 15 C 3.420906 3.338894 3.635861 4.638079 4.702727 16 C 3.043242 2.777687 2.214251 2.699088 2.995916 17 C 2.762144 3.158560 3.061257 3.276138 2.856303 18 H 4.505564 4.409466 4.616987 5.598014 5.680783 19 H 3.847503 3.400452 2.413596 2.573077 3.188582 20 H 3.388021 4.013551 3.852200 3.683801 2.914471 21 H 3.079753 2.955401 3.624166 4.805176 4.889779 22 O 3.084810 3.546229 3.856588 4.446129 4.051213 23 O 3.499599 2.971288 2.729468 3.747603 4.217407 6 7 8 9 10 6 C 0.000000 7 H 2.157386 0.000000 8 H 3.381569 2.498731 0.000000 9 H 3.791675 4.284566 2.492435 0.000000 10 H 3.314805 4.936989 4.311518 2.500106 0.000000 11 H 2.168907 4.311193 4.936145 4.182358 2.313938 12 H 1.089143 2.492655 4.284487 4.860220 4.183157 13 H 2.128962 3.813600 4.497315 4.217528 2.892213 14 H 3.270616 4.495098 3.811103 2.594113 1.762878 15 C 3.781100 3.616813 3.478684 3.977895 4.922365 16 C 2.808744 3.853328 3.479458 2.659593 2.708927 17 C 2.203490 3.369727 3.939849 3.804733 3.472839 18 H 4.793700 4.631479 4.464883 4.827065 5.751675 19 H 3.475294 4.766128 4.119097 2.584717 2.159051 20 H 2.434098 3.952965 4.883078 4.650653 3.767691 21 H 3.819315 3.047647 2.821303 3.981356 5.293321 22 O 2.997542 3.272048 4.017413 4.505345 4.754373 23 O 3.747886 4.066414 3.235982 2.826812 3.841320 11 12 13 14 15 11 H 0.000000 12 H 2.499582 0.000000 13 H 1.762840 2.594830 0.000000 14 H 2.893742 4.216429 2.273897 0.000000 15 C 5.011562 4.210466 5.682105 5.602161 0.000000 16 C 3.140499 3.521766 4.087878 3.770424 2.304845 17 C 2.861193 2.523341 3.893231 4.353028 2.304587 18 H 5.870092 5.123061 6.694062 6.589544 1.097156 19 H 3.157837 4.226024 4.254050 3.587585 3.241139 20 H 2.563184 2.374737 3.863331 4.733706 3.241620 21 H 5.406503 4.293497 5.746025 5.638368 1.097857 22 O 4.189608 3.118907 5.000321 5.471828 1.453210 23 O 4.511414 4.447873 5.254404 4.699479 1.452930 16 17 18 19 20 16 C 0.000000 17 C 1.399316 0.000000 18 H 3.064072 3.063304 0.000000 19 H 1.073358 2.260153 3.844051 0.000000 20 H 2.260992 1.073090 3.844837 2.828801 0.000000 21 H 2.951509 2.951650 1.865078 3.922280 3.922057 22 O 2.291452 1.411124 2.074700 3.292764 2.063456 23 O 1.411774 2.291365 2.074486 2.063624 3.293640 21 22 23 21 H 0.000000 22 O 2.083296 0.000000 23 O 2.083404 2.328543 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 -0.687337 0.680037 1.477175 2 6 0 -0.675789 -0.727676 1.453001 3 6 0 -1.010773 -1.362721 0.264509 4 6 0 -2.069226 -0.770459 -0.635294 5 6 0 -2.081322 0.771844 -0.609417 6 6 0 -1.034215 1.350187 0.312081 7 1 0 -0.264591 1.214345 2.322937 8 1 0 -0.244665 -1.283940 2.280074 9 1 0 -0.844644 -2.433337 0.151426 10 1 0 -1.960870 -1.137954 -1.672459 11 1 0 -1.976848 1.175600 -1.633458 12 1 0 -0.883341 2.426022 0.234321 13 1 0 -3.073871 1.123811 -0.254522 14 1 0 -3.055196 -1.149726 -0.290414 15 6 0 2.425035 -0.176002 0.344508 16 6 0 0.591994 -0.519912 -1.009742 17 6 0 0.761904 0.861717 -0.867208 18 1 0 3.468013 -0.269204 0.017000 19 1 0 0.193501 -1.111240 -1.812009 20 1 0 0.533288 1.681891 -1.520332 21 1 0 2.243128 -0.265674 1.423470 22 8 0 1.924258 1.111311 -0.107005 23 8 0 1.643800 -1.187897 -0.345960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9350031 1.0503448 0.9727121 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.298878340637 1.285083972280 2.791456001651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.298878340637 1.285083972280 2.791456001651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.298878340637 1.285083972280 2.791456001651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.298878340637 1.285083972280 2.791456001651 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.277056278025 -1.375107510172 2.745773677902 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.277056278025 -1.375107510172 2.745773677902 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.277056278025 -1.375107510172 2.745773677902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.277056278025 -1.375107510172 2.745773677902 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.910084746792 -2.575168961638 0.499850351628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.910084746792 -2.575168961638 0.499850351628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.910084746792 -2.575168961638 0.499850351628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.910084746792 -2.575168961638 0.499850351628 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.910269842931 -1.455956576236 -1.200531106312 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.910269842931 -1.455956576236 -1.200531106312 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.910269842931 -1.455956576236 -1.200531106312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.910269842931 -1.455956576236 -1.200531106312 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.933128225992 1.458574045312 -1.151630677337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.933128225992 1.458574045312 -1.151630677337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.933128225992 1.458574045312 -1.151630677337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.933128225992 1.458574045312 -1.151630677337 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.954383492037 2.551482781506 0.589748125497 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.954383492037 2.551482781506 0.589748125497 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.954383492037 2.551482781506 0.589748125497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.954383492037 2.551482781506 0.589748125497 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.500004689604 2.294778871347 4.389714598157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.500004689604 2.294778871347 4.389714598157 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.462350272174 -2.426294108846 4.308715911761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.462350272174 -2.426294108846 4.308715911761 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.596146315409 -4.598340287431 0.286153055873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.596146315409 -4.598340287431 0.286153055873 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.705506856702 -2.150422191078 -3.160489238230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.705506856702 -2.150422191078 -3.160489238230 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.735701083283 2.221562002597 -3.086787754613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.735701083283 2.221562002597 -3.086787754613 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.669272723843 4.584517321407 0.442802113855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.669272723843 4.584517321407 0.442802113855 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.808773420959 2.123694957592 -0.480977236466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.808773420959 2.123694957592 -0.480977236466 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.773484562623 -2.172667079439 -0.548802738421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.773484562623 -2.172667079439 -0.548802738421 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.582652863357 -0.332595900160 0.651026334548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.582652863357 -0.332595900160 0.651026334548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.582652863357 -0.332595900160 0.651026334548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.582652863357 -0.332595900160 0.651026334548 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.118707021371 -0.982492208623 -1.908136370282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.118707021371 -0.982492208623 -1.908136370282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.118707021371 -0.982492208623 -1.908136370282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.118707021371 -0.982492208623 -1.908136370282 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.439790332909 1.628409274048 -1.638785118077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.439790332909 1.628409274048 -1.638785118077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.439790332909 1.628409274048 -1.638785118077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.439790332909 1.628409274048 -1.638785118077 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.553595439123 -0.508722236734 0.032124415300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.553595439123 -0.508722236734 0.032124415300 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.365664221500 -2.099940134208 -3.424200738115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.365664221500 -2.099940134208 -3.424200738115 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 1.007769158205 3.178313096167 -2.873011521057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 1.007769158205 3.178313096167 -2.873011521057 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.238898302264 -0.502050770817 2.689968273176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.238898302264 -0.502050770817 2.689968273176 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.636321090991 2.100073782397 -0.202210677549 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.636321090991 2.100073782397 -0.202210677549 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.636321090991 2.100073782397 -0.202210677549 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.636321090991 2.100073782397 -0.202210677549 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.106331041030 -2.244799149705 -0.653768879517 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.106331041030 -2.244799149705 -0.653768879517 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.106331041030 -2.244799149705 -0.653768879517 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.106331041030 -2.244799149705 -0.653768879517 0.8000000000D+00 0.1000000000D+01 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 654.1295094501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479492242 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0096 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= 1.26D-01 1.25D-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= 2.11D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.31D-07 7.41D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-10 3.55D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.62D-13 7.24D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 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 -- -19.16993 -19.16043 -10.28721 -10.24585 -10.23854 Alpha occ. eigenvalues -- -10.18964 -10.18793 -10.18542 -10.18299 -10.16951 Alpha occ. eigenvalues -- -10.16755 -1.08273 -0.99383 -0.83493 -0.75790 Alpha occ. eigenvalues -- -0.73756 -0.73156 -0.63846 -0.60847 -0.60422 Alpha occ. eigenvalues -- -0.58764 -0.52766 -0.50031 -0.49243 -0.47264 Alpha occ. eigenvalues -- -0.45617 -0.44306 -0.42458 -0.41035 -0.39835 Alpha occ. eigenvalues -- -0.39236 -0.38473 -0.35904 -0.35358 -0.34189 Alpha occ. eigenvalues -- -0.33185 -0.32311 -0.31908 -0.27579 -0.19872 Alpha occ. eigenvalues -- -0.18172 Alpha virt. eigenvalues -- -0.00058 0.01732 0.07857 0.09838 0.10622 Alpha virt. eigenvalues -- 0.11416 0.12829 0.13396 0.13724 0.14449 Alpha virt. eigenvalues -- 0.16626 0.17094 0.17845 0.18407 0.19667 Alpha virt. eigenvalues -- 0.20125 0.20314 0.24062 0.24517 0.24749 Alpha virt. eigenvalues -- 0.30754 0.31047 0.33192 0.36103 0.43357 Alpha virt. eigenvalues -- 0.46603 0.48267 0.49676 0.50486 0.52525 Alpha virt. eigenvalues -- 0.53424 0.53742 0.56800 0.57183 0.57430 Alpha virt. eigenvalues -- 0.58185 0.60472 0.63592 0.65284 0.65851 Alpha virt. eigenvalues -- 0.68621 0.70476 0.72788 0.74137 0.76583 Alpha virt. eigenvalues -- 0.77775 0.79949 0.81541 0.83177 0.83791 Alpha virt. eigenvalues -- 0.84805 0.85150 0.86244 0.86810 0.87281 Alpha virt. eigenvalues -- 0.88580 0.89233 0.89590 0.90456 0.93458 Alpha virt. eigenvalues -- 0.94294 0.95465 0.97105 0.98812 1.02750 Alpha virt. eigenvalues -- 1.05040 1.06945 1.10668 1.12362 1.14372 Alpha virt. eigenvalues -- 1.17309 1.20360 1.24731 1.25167 1.27768 Alpha virt. eigenvalues -- 1.33900 1.36378 1.42016 1.43683 1.45509 Alpha virt. eigenvalues -- 1.46564 1.49485 1.53484 1.56634 1.63054 Alpha virt. eigenvalues -- 1.64021 1.65218 1.71109 1.72222 1.73618 Alpha virt. eigenvalues -- 1.76800 1.78477 1.85291 1.86941 1.88084 Alpha virt. eigenvalues -- 1.90256 1.93628 1.96063 1.97845 1.98675 Alpha virt. eigenvalues -- 2.00451 2.01734 2.02974 2.06712 2.08316 Alpha virt. eigenvalues -- 2.11744 2.13252 2.15728 2.18747 2.23778 Alpha virt. eigenvalues -- 2.24923 2.28523 2.29206 2.31490 2.31965 Alpha virt. eigenvalues -- 2.36192 2.40515 2.41111 2.44279 2.45369 Alpha virt. eigenvalues -- 2.46630 2.49194 2.52314 2.58756 2.63308 Alpha virt. eigenvalues -- 2.65425 2.68344 2.69815 2.69987 2.72952 Alpha virt. eigenvalues -- 2.75175 2.81933 2.83893 2.87623 2.94069 Alpha virt. eigenvalues -- 3.10326 3.13276 4.01377 4.08271 4.14886 Alpha virt. eigenvalues -- 4.24200 4.28523 4.36832 4.41070 4.46239 Alpha virt. eigenvalues -- 4.50788 4.62001 4.84129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16993 -19.16043 -10.28721 -10.24585 -10.23854 1 1 C 1S 0.00001 -0.00002 -0.00003 -0.00022 0.00002 2 2S 0.00003 -0.00007 -0.00007 -0.00050 0.00017 3 2PX 0.00005 -0.00001 -0.00006 -0.00009 -0.00002 4 2PY 0.00002 0.00000 0.00003 0.00001 0.00004 5 2PZ -0.00001 0.00001 -0.00003 0.00022 0.00001 6 3S -0.00058 0.00082 0.00101 0.00132 -0.00127 7 3PX -0.00007 -0.00001 -0.00004 0.00026 -0.00002 8 3PY -0.00003 -0.00027 0.00016 -0.00127 0.00076 9 3PZ 0.00022 -0.00022 -0.00031 -0.00023 0.00018 10 4XX 0.00006 -0.00004 -0.00007 -0.00023 0.00003 11 4YY 0.00003 -0.00002 -0.00003 -0.00022 0.00003 12 4ZZ 0.00001 -0.00002 -0.00001 -0.00019 -0.00001 13 4XY 0.00000 -0.00001 0.00002 -0.00009 0.00000 14 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00003 15 4YZ 0.00000 0.00000 -0.00001 -0.00002 -0.00004 16 2 C 1S -0.00001 0.00002 -0.00006 0.00001 -0.00018 17 2S -0.00004 0.00005 -0.00013 0.00012 -0.00038 18 2PX -0.00002 0.00005 -0.00008 -0.00002 -0.00003 19 2PY -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 20 2PZ 0.00000 -0.00004 -0.00001 -0.00001 0.00022 21 3S 0.00047 -0.00050 0.00113 -0.00072 0.00057 22 3PX 0.00006 0.00005 0.00012 -0.00026 0.00019 23 3PY 0.00009 -0.00043 -0.00024 -0.00087 0.00107 24 3PZ -0.00019 0.00018 -0.00029 -0.00031 0.00004 25 4XX -0.00003 0.00006 -0.00011 0.00003 -0.00019 26 4YY -0.00001 0.00005 -0.00007 0.00000 -0.00015 27 4ZZ -0.00001 0.00004 -0.00004 0.00000 -0.00015 28 4XY 0.00001 -0.00001 -0.00001 -0.00003 0.00010 29 4XZ 0.00000 -0.00002 0.00002 0.00000 -0.00006 30 4YZ -0.00001 0.00001 0.00001 0.00005 0.00002 31 3 C 1S 0.00001 0.00000 0.00003 0.00008 -0.00020 32 2S 0.00005 -0.00004 0.00012 0.00033 -0.00100 33 2PX 0.00001 0.00010 0.00001 -0.00005 -0.00002 34 2PY 0.00000 -0.00001 0.00002 0.00008 -0.00013 35 2PZ 0.00000 0.00003 0.00000 0.00005 -0.00010 36 3S -0.00048 0.00060 -0.00098 -0.00133 0.00428 37 3PX -0.00010 -0.00053 -0.00023 -0.00013 0.00137 38 3PY -0.00021 0.00038 -0.00039 -0.00088 0.00135 39 3PZ -0.00002 -0.00045 -0.00032 -0.00046 -0.00008 40 4XX 0.00000 0.00004 0.00002 0.00005 -0.00009 41 4YY 0.00000 0.00002 0.00003 0.00005 -0.00029 42 4ZZ 0.00001 0.00003 0.00003 0.00006 -0.00020 43 4XY -0.00001 -0.00003 -0.00002 -0.00006 0.00019 44 4XZ -0.00001 0.00001 -0.00003 0.00000 -0.00014 45 4YZ 0.00000 -0.00003 -0.00001 0.00001 -0.00006 46 4 C 1S -0.00001 0.00002 -0.00002 0.00002 -0.00007 47 2S -0.00006 0.00011 -0.00006 0.00007 -0.00012 48 2PX -0.00002 -0.00002 -0.00002 0.00006 -0.00018 49 2PY 0.00000 0.00002 -0.00004 -0.00001 -0.00002 50 2PZ 0.00001 -0.00002 0.00002 0.00003 0.00005 51 3S 0.00048 -0.00087 0.00010 0.00004 -0.00041 52 3PX 0.00028 -0.00033 0.00024 -0.00033 0.00028 53 3PY 0.00020 0.00008 0.00008 0.00003 -0.00019 54 3PZ -0.00003 -0.00026 0.00001 0.00024 -0.00078 55 4XX -0.00002 -0.00001 -0.00001 0.00003 -0.00003 56 4YY -0.00001 0.00002 -0.00003 0.00002 -0.00007 57 4ZZ -0.00001 0.00001 -0.00002 0.00005 -0.00005 58 4XY 0.00001 0.00001 0.00000 -0.00002 -0.00002 59 4XZ 0.00001 -0.00002 0.00002 -0.00001 -0.00005 60 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00007 62 2S 0.00011 0.00002 -0.00006 -0.00014 -0.00011 63 2PX 0.00003 0.00001 -0.00001 -0.00015 -0.00009 64 2PY 0.00000 -0.00002 0.00004 0.00000 0.00003 65 2PZ -0.00002 -0.00001 0.00002 0.00003 0.00006 66 3S -0.00071 0.00000 0.00026 0.00025 0.00062 67 3PX -0.00042 -0.00005 0.00022 0.00053 0.00037 68 3PY 0.00015 -0.00005 -0.00021 0.00012 -0.00016 69 3PZ -0.00002 0.00011 0.00015 -0.00022 -0.00014 70 4XX 0.00002 0.00001 0.00000 -0.00005 -0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00003 72 4ZZ 0.00003 0.00001 -0.00001 -0.00001 -0.00006 73 4XY 0.00000 -0.00001 -0.00001 0.00001 0.00003 74 4XZ -0.00002 0.00000 0.00003 0.00001 -0.00002 75 4YZ 0.00000 0.00000 -0.00002 0.00006 -0.00002 76 6 C 1S -0.00002 -0.00001 0.00006 -0.00019 0.00003 77 2S -0.00013 -0.00001 0.00018 -0.00093 0.00022 78 2PX 0.00002 -0.00001 0.00002 -0.00008 -0.00002 79 2PY -0.00001 0.00001 -0.00006 0.00007 0.00004 80 2PZ 0.00001 0.00000 0.00001 -0.00010 0.00007 81 3S 0.00088 -0.00012 -0.00117 0.00365 -0.00100 82 3PX 0.00008 0.00000 -0.00020 0.00192 -0.00029 83 3PY -0.00023 0.00015 0.00071 -0.00036 -0.00010 84 3PZ -0.00006 -0.00017 -0.00036 0.00002 0.00009 85 4XX 0.00004 -0.00002 0.00005 -0.00007 0.00000 86 4YY -0.00001 -0.00001 0.00005 -0.00032 0.00002 87 4ZZ -0.00001 0.00000 0.00005 -0.00021 0.00002 88 4XY 0.00001 0.00000 0.00003 -0.00015 0.00000 89 4XZ 0.00001 -0.00001 -0.00003 -0.00017 0.00002 90 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 -0.00002 0.00004 0.00005 92 2S 0.00000 0.00005 -0.00011 0.00002 -0.00013 93 8 H 1S -0.00001 -0.00001 -0.00002 0.00006 0.00007 94 2S 0.00001 -0.00007 -0.00027 -0.00001 0.00003 95 9 H 1S 0.00001 0.00007 0.00003 -0.00004 -0.00011 96 2S -0.00003 0.00005 -0.00010 -0.00021 -0.00008 97 10 H 1S -0.00004 0.00003 -0.00002 0.00004 -0.00003 98 2S -0.00002 -0.00005 0.00000 0.00004 -0.00064 99 11 H 1S 0.00007 0.00002 -0.00002 -0.00007 -0.00006 100 2S -0.00002 0.00004 0.00009 -0.00018 -0.00019 101 12 H 1S -0.00003 -0.00002 -0.00001 -0.00020 0.00008 102 2S 0.00003 -0.00005 -0.00019 -0.00047 0.00026 103 13 H 1S -0.00001 -0.00001 0.00001 0.00002 0.00000 104 2S -0.00011 -0.00004 0.00007 0.00044 0.00019 105 14 H 1S 0.00001 0.00003 0.00002 -0.00004 0.00002 106 2S 0.00009 -0.00003 0.00009 -0.00016 0.00051 107 15 C 1S 0.00002 0.00002 0.99307 0.00003 0.00001 108 2S 0.00019 0.00020 0.04855 -0.00046 -0.00042 109 2PX -0.00009 -0.00016 -0.00072 -0.00003 -0.00003 110 2PY 0.00031 -0.00026 0.00017 -0.00007 0.00009 111 2PZ -0.00010 -0.00016 -0.00056 -0.00006 -0.00006 112 3S -0.00194 -0.00194 -0.01410 0.00196 0.00203 113 3PX 0.00032 0.00051 0.00089 -0.00098 -0.00096 114 3PY -0.00085 0.00068 -0.00013 0.00000 0.00028 115 3PZ 0.00035 0.00047 0.00024 -0.00059 -0.00038 116 4XX 0.00007 0.00012 -0.00870 0.00004 0.00005 117 4YY 0.00035 0.00026 -0.00878 0.00000 -0.00001 118 4ZZ 0.00006 0.00011 -0.00872 -0.00004 -0.00003 119 4XY -0.00009 0.00014 -0.00001 -0.00002 -0.00002 120 4XZ 0.00005 0.00011 -0.00003 0.00016 0.00015 121 4YZ -0.00010 0.00014 -0.00001 -0.00003 -0.00001 122 16 C 1S -0.00001 0.00000 -0.00014 0.03645 0.99243 123 2S 0.00003 0.00021 -0.00040 0.00114 0.04965 124 2PX -0.00004 0.00026 0.00000 0.00000 0.00044 125 2PY -0.00001 -0.00019 -0.00014 -0.00022 -0.00022 126 2PZ -0.00004 0.00014 -0.00003 -0.00002 0.00075 127 3S 0.00043 -0.00182 0.00075 0.00771 -0.01932 128 3PX 0.00050 -0.00094 0.00081 0.00061 -0.00055 129 3PY 0.00001 0.00092 0.00029 0.00354 -0.00202 130 3PZ 0.00051 -0.00048 0.00078 0.00152 -0.00296 131 4XX -0.00005 0.00012 0.00007 -0.00053 -0.00879 132 4YY -0.00010 0.00011 -0.00004 -0.00071 -0.00858 133 4ZZ -0.00005 0.00003 -0.00006 -0.00051 -0.00875 134 4XY -0.00003 -0.00011 0.00001 -0.00010 -0.00002 135 4XZ -0.00002 0.00006 0.00016 0.00000 0.00023 136 4YZ -0.00003 -0.00007 -0.00003 0.00002 0.00011 137 17 C 1S 0.00001 0.00000 -0.00017 0.99243 -0.03691 138 2S 0.00029 0.00010 -0.00044 0.04956 -0.00248 139 2PX 0.00028 -0.00005 0.00004 0.00042 0.00004 140 2PY 0.00010 0.00003 0.00014 -0.00004 0.00031 141 2PZ 0.00021 -0.00002 0.00000 0.00081 -0.00006 142 3S -0.00237 -0.00011 0.00109 -0.01885 0.00844 143 3PX -0.00121 0.00037 0.00059 0.00050 -0.00002 144 3PY -0.00038 -0.00007 -0.00082 0.00326 -0.00395 145 3PZ -0.00094 0.00021 0.00071 -0.00227 0.00124 146 4XX 0.00016 -0.00004 0.00005 -0.00878 0.00016 147 4YY 0.00008 -0.00010 -0.00003 -0.00862 -0.00014 148 4ZZ 0.00008 -0.00003 -0.00007 -0.00875 0.00011 149 4XY 0.00007 0.00001 -0.00006 0.00001 0.00004 150 4XZ 0.00009 -0.00002 0.00015 0.00025 0.00000 151 4YZ 0.00006 0.00002 -0.00001 -0.00009 -0.00007 152 18 H 1S 0.00012 0.00012 -0.00019 -0.00006 -0.00005 153 2S 0.00006 0.00005 0.00246 0.00008 0.00009 154 19 H 1S 0.00006 0.00011 0.00007 -0.00012 -0.00024 155 2S 0.00014 0.00012 0.00035 0.00062 0.00182 156 20 H 1S 0.00010 0.00006 0.00006 -0.00027 -0.00003 157 2S 0.00002 0.00009 0.00040 0.00154 0.00064 158 21 H 1S 0.00011 0.00011 -0.00008 -0.00009 -0.00011 159 2S 0.00000 0.00003 0.00283 -0.00012 -0.00024 160 22 O 1S 0.99272 0.00017 -0.00008 -0.00013 0.00009 161 2S 0.02571 0.00003 -0.00007 -0.00024 0.00036 162 2PX -0.00037 0.00001 -0.00008 0.00011 0.00000 163 2PY -0.00080 0.00001 0.00002 -0.00001 -0.00006 164 2PZ -0.00016 0.00002 -0.00005 0.00002 0.00004 165 3S 0.01309 0.00006 0.00165 0.00271 -0.00273 166 3PX -0.00043 0.00001 0.00060 -0.00067 0.00032 167 3PY -0.00035 -0.00013 0.00004 0.00022 0.00074 168 3PZ -0.00021 -0.00002 0.00041 0.00005 -0.00012 169 4XX -0.00818 0.00000 -0.00015 -0.00047 0.00021 170 4YY -0.00826 -0.00006 -0.00058 -0.00027 0.00027 171 4ZZ -0.00818 0.00000 -0.00003 -0.00032 0.00023 172 4XY 0.00001 -0.00001 0.00014 -0.00010 0.00005 173 4XZ -0.00003 -0.00002 -0.00014 -0.00049 0.00007 174 4YZ 0.00001 -0.00001 0.00014 -0.00006 0.00006 175 23 O 1S -0.00017 0.99272 -0.00008 0.00006 -0.00011 176 2S 0.00006 0.02575 -0.00008 0.00025 -0.00021 177 2PX 0.00001 -0.00011 -0.00008 0.00004 0.00007 178 2PY -0.00002 0.00089 0.00002 0.00004 -0.00001 179 2PZ 0.00001 -0.00002 -0.00006 0.00004 0.00007 180 3S -0.00021 0.01287 0.00167 -0.00209 0.00284 181 3PX 0.00013 -0.00029 0.00056 -0.00006 -0.00069 182 3PY 0.00007 0.00040 -0.00024 -0.00066 -0.00008 183 3PZ 0.00004 -0.00007 0.00041 -0.00024 -0.00028 184 4XX 0.00002 -0.00819 -0.00021 0.00011 -0.00035 185 4YY -0.00004 -0.00825 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103 13 H 1S 0.52440 104 2S 0.32466 105 14 H 1S 0.52675 106 2S 0.33275 107 15 C 1S 1.99200 108 2S 0.71443 109 2PX 0.71002 110 2PY 0.51920 111 2PZ 0.72939 112 3S 0.46993 113 3PX 0.23095 114 3PY 0.10952 115 3PZ 0.24736 116 4XX 0.01217 117 4YY 0.00155 118 4ZZ 0.01373 119 4XY 0.01682 120 4XZ 0.00817 121 4YZ 0.01636 122 16 C 1S 1.99227 123 2S 0.70343 124 2PX 0.60691 125 2PY 0.72535 126 2PZ 0.66090 127 3S 0.50912 128 3PX 0.24705 129 3PY 0.15710 130 3PZ 0.29345 131 4XX -0.00661 132 4YY 0.00445 133 4ZZ -0.00396 134 4XY 0.01434 135 4XZ 0.01070 136 4YZ 0.01341 137 17 C 1S 1.99226 138 2S 0.70651 139 2PX 0.57978 140 2PY 0.77342 141 2PZ 0.63702 142 3S 0.49014 143 3PX 0.22911 144 3PY 0.18585 145 3PZ 0.27354 146 4XX -0.00350 147 4YY 0.01097 148 4ZZ -0.00840 149 4XY 0.00987 150 4XZ 0.01199 151 4YZ 0.01261 152 18 H 1S 0.53910 153 2S 0.31055 154 19 H 1S 0.53143 155 2S 0.30458 156 20 H 1S 0.53096 157 2S 0.30052 158 21 H 1S 0.53898 159 2S 0.30896 160 22 O 1S 1.99239 161 2S 0.90105 162 2PX 0.91749 163 2PY 0.93530 164 2PZ 1.04193 165 3S 1.02039 166 3PX 0.52137 167 3PY 0.54651 168 3PZ 0.60721 169 4XX 0.00198 170 4YY 0.00146 171 4ZZ -0.00814 172 4XY 0.00617 173 4XZ 0.00441 174 4YZ 0.00506 175 23 O 1S 1.99240 176 2S 0.89984 177 2PX 0.91492 178 2PY 0.96087 179 2PZ 1.02197 180 3S 1.01997 181 3PX 0.49969 182 3PY 0.58074 183 3PZ 0.59011 184 4XX 0.00202 185 4YY -0.00316 186 4ZZ -0.00684 187 4XY 0.00885 188 4XZ 0.00339 189 4YZ 0.00667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893153 0.535710 -0.040068 -0.029373 -0.023602 0.537755 2 C 0.535710 4.866298 0.548194 -0.027572 -0.030470 -0.040755 3 C -0.040068 0.548194 5.009881 0.378663 -0.037804 -0.026378 4 C -0.029373 -0.027572 0.378663 5.077714 0.328695 -0.038004 5 C -0.023602 -0.030470 -0.037804 0.328695 5.099554 0.360072 6 C 0.537755 -0.040755 -0.026378 -0.038004 0.360072 5.042277 7 H 0.368696 -0.049933 0.005775 -0.000092 0.005389 -0.050049 8 H -0.051821 0.367622 -0.050828 0.005221 -0.000196 0.006182 9 H 0.006827 -0.037113 0.363373 -0.051990 0.005608 0.000201 10 H 0.000856 0.003907 -0.039600 0.359140 -0.030305 0.001872 11 H 0.003966 0.000734 0.002188 -0.030578 0.357150 -0.037898 12 H -0.036867 0.006857 0.000425 0.005485 -0.053117 0.360033 13 H -0.006735 0.002401 0.001440 -0.033722 0.366496 -0.031076 14 H 0.002236 -0.006202 -0.036273 0.363206 -0.037984 0.002778 15 C 0.000623 -0.000265 0.000710 -0.000040 -0.000019 0.000159 16 C -0.040834 -0.012149 0.137603 -0.022351 -0.018414 -0.005329 17 C -0.022821 -0.024441 -0.011793 -0.006983 -0.018280 0.130891 18 H 0.000358 0.000325 -0.000106 0.000003 0.000004 -0.000109 19 H 0.001827 -0.000393 -0.031710 -0.003273 0.000207 0.002375 20 H -0.000033 0.000800 0.001530 0.000100 -0.001284 -0.028174 21 H -0.001579 0.000353 0.001145 -0.000023 -0.000039 0.001294 22 O 0.003927 0.001807 0.000042 0.000151 0.000545 -0.019892 23 O 0.004057 0.001144 -0.036903 0.000672 0.000329 -0.000470 7 8 9 10 11 12 1 C 0.368696 -0.051821 0.006827 0.000856 0.003966 -0.036867 2 C -0.049933 0.367622 -0.037113 0.003907 0.000734 0.006857 3 C 0.005775 -0.050828 0.363373 -0.039600 0.002188 0.000425 4 C -0.000092 0.005221 -0.051990 0.359140 -0.030578 0.005485 5 C 0.005389 -0.000196 0.005608 -0.030305 0.357150 -0.053117 6 C -0.050049 0.006182 0.000201 0.001872 -0.037898 0.360033 7 H 0.612523 -0.007195 -0.000144 0.000016 -0.000172 -0.007456 8 H -0.007195 0.616203 -0.007265 -0.000181 0.000015 -0.000138 9 H -0.000144 -0.007265 0.605006 -0.001415 -0.000170 -0.000004 10 H 0.000016 -0.000181 -0.001415 0.631106 -0.012450 -0.000189 11 H -0.000172 0.000015 -0.000170 -0.012450 0.624755 -0.001201 12 H -0.007456 -0.000138 -0.000004 -0.000189 -0.001201 0.611177 13 H -0.000049 0.000006 -0.000122 0.004775 -0.041264 -0.000763 14 H 0.000001 -0.000004 -0.000758 -0.044252 0.005052 -0.000108 15 C -0.000002 -0.000335 -0.000073 -0.000021 -0.000003 -0.000100 16 C 0.000364 0.000966 -0.011096 -0.010152 0.001191 0.001598 17 C 0.000386 0.000427 0.000962 0.000512 -0.003107 -0.013561 18 H 0.000000 -0.000009 0.000001 0.000000 0.000000 0.000001 19 H 0.000014 -0.000147 0.000377 0.010866 -0.000983 -0.000104 20 H -0.000139 0.000009 -0.000027 -0.000295 0.005353 -0.000813 21 H 0.000499 0.001448 -0.000021 -0.000004 -0.000002 -0.000001 22 O 0.000206 -0.000057 -0.000007 -0.000004 0.000081 0.000829 23 O -0.000009 -0.000263 0.002164 0.000323 -0.000006 -0.000026 13 14 15 16 17 18 1 C -0.006735 0.002236 0.000623 -0.040834 -0.022821 0.000358 2 C 0.002401 -0.006202 -0.000265 -0.012149 -0.024441 0.000325 3 C 0.001440 -0.036273 0.000710 0.137603 -0.011793 -0.000106 4 C -0.033722 0.363206 -0.000040 -0.022351 -0.006983 0.000003 5 C 0.366496 -0.037984 -0.000019 -0.018414 -0.018280 0.000004 6 C -0.031076 0.002778 0.000159 -0.005329 0.130891 -0.000109 7 H -0.000049 0.000001 -0.000002 0.000364 0.000386 0.000000 8 H 0.000006 -0.000004 -0.000335 0.000966 0.000427 -0.000009 9 H -0.000122 -0.000758 -0.000073 -0.011096 0.000962 0.000001 10 H 0.004775 -0.044252 -0.000021 -0.010152 0.000512 0.000000 11 H -0.041264 0.005052 -0.000003 0.001191 -0.003107 0.000000 12 H -0.000763 -0.000108 -0.000100 0.001598 -0.013561 0.000001 13 H 0.596398 -0.010958 0.000000 0.000589 0.001865 0.000000 14 H -0.010958 0.619339 0.000003 0.003540 0.000292 0.000000 15 C 0.000000 0.000003 4.669878 -0.051709 -0.056199 0.355140 16 C 0.000589 0.003540 -0.051709 4.956485 0.487329 0.003803 17 C 0.001865 0.000292 -0.056199 0.487329 4.891972 0.004861 18 H 0.000000 0.000000 0.355140 0.003803 0.004861 0.620160 19 H 0.000037 -0.000366 0.005375 0.362557 -0.040916 0.000089 20 H -0.000234 0.000015 0.005686 -0.039854 0.371892 0.000026 21 H 0.000001 0.000002 0.361909 0.004926 0.002576 -0.059822 22 O -0.000018 0.000000 0.247998 -0.038218 0.242694 -0.037556 23 O -0.000002 -0.000060 0.252890 0.217057 -0.037391 -0.037519 19 20 21 22 23 1 C 0.001827 -0.000033 -0.001579 0.003927 0.004057 2 C -0.000393 0.000800 0.000353 0.001807 0.001144 3 C -0.031710 0.001530 0.001145 0.000042 -0.036903 4 C -0.003273 0.000100 -0.000023 0.000151 0.000672 5 C 0.000207 -0.001284 -0.000039 0.000545 0.000329 6 C 0.002375 -0.028174 0.001294 -0.019892 -0.000470 7 H 0.000014 -0.000139 0.000499 0.000206 -0.000009 8 H -0.000147 0.000009 0.001448 -0.000057 -0.000263 9 H 0.000377 -0.000027 -0.000021 -0.000007 0.002164 10 H 0.010866 -0.000295 -0.000004 -0.000004 0.000323 11 H -0.000983 0.005353 -0.000002 0.000081 -0.000006 12 H -0.000104 -0.000813 -0.000001 0.000829 -0.000026 13 H 0.000037 -0.000234 0.000001 -0.000018 -0.000002 14 H -0.000366 0.000015 0.000002 0.000000 -0.000060 15 C 0.005375 0.005686 0.361909 0.247998 0.252890 16 C 0.362557 -0.039854 0.004926 -0.038218 0.217057 17 C -0.040916 0.371892 0.002576 0.242694 -0.037391 18 H 0.000089 0.000026 -0.059822 -0.037556 -0.037519 19 H 0.562580 -0.001211 -0.000370 0.002128 -0.032950 20 H -0.001211 0.553026 -0.000320 -0.036601 0.002031 21 H -0.000370 -0.000320 0.624810 -0.042810 -0.046027 22 O 0.002128 -0.036601 -0.042810 8.209621 -0.040298 23 O -0.032950 0.002031 -0.046027 -0.040298 8.242689 Mulliken charges: 1 1 C -0.106257 2 C -0.106861 3 C -0.139507 4 C -0.275048 5 C -0.272533 6 C -0.167756 7 H 0.121374 8 H 0.120339 9 H 0.125686 10 H 0.125497 11 H 0.127348 12 H 0.128043 13 H 0.150935 14 H 0.140502 15 C 0.208394 16 C 0.072097 17 C 0.098834 18 H 0.150351 19 H 0.163993 20 H 0.168516 21 H 0.152054 22 O -0.494566 23 O -0.491431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015117 2 C 0.013478 3 C -0.013821 4 C -0.009049 5 C 0.005749 6 C -0.039714 15 C 0.510798 16 C 0.236090 17 C 0.267349 22 O -0.494566 23 O -0.491431 APT charges: 1 1 C -0.491774 2 C -0.485473 3 C -0.492586 4 C -0.943131 5 C -0.935073 6 C -0.526483 7 H 0.495790 8 H 0.490436 9 H 0.472799 10 H 0.399173 11 H 0.404581 12 H 0.458149 13 H 0.577870 14 H 0.551209 15 C -0.522996 16 C -0.378266 17 C -0.345992 18 H 0.637611 19 H 0.463206 20 H 0.516655 21 H 0.304618 22 O -0.307808 23 O -0.342516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004017 2 C 0.004963 3 C -0.019787 4 C 0.007251 5 C 0.047378 6 C -0.068334 15 C 0.419234 16 C 0.084940 17 C 0.170663 22 O -0.307808 23 O -0.342516 Electronic spatial extent (au): = 1437.1062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3654 Y= 0.2099 Z= -0.6830 Tot= 0.8026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7037 YY= -66.0825 ZZ= -62.6212 XY= -0.7951 XZ= 3.7223 YZ= -1.1407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2346 YY= -1.6134 ZZ= 1.8479 XY= -0.7951 XZ= 3.7223 YZ= -1.1407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4880 YYY= 2.3863 ZZZ= -2.4392 XYY= -3.4815 XXY= -3.2883 XXZ= 1.7092 XZZ= 9.8025 YZZ= -0.1875 YYZ= -3.0116 XYZ= -1.8125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -973.6965 YYYY= -454.5628 ZZZZ= -378.9490 XXXY= -13.5156 XXXZ= 11.6076 YYYX= 2.5829 YYYZ= -3.9981 ZZZX= 9.6647 ZZZY= 1.0197 XXYY= -270.2208 XXZZ= -246.0904 YYZZ= -135.0173 XXYZ= -2.5067 YYXZ= 1.8866 ZZXY= 0.8349 N-N= 6.541295094501D+02 E-N=-2.473310624204D+03 KE= 4.957447070576D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169930 29.027324 2 O -19.160429 29.027144 3 O -10.287209 15.889675 4 O -10.245853 15.887516 5 O -10.238543 15.887886 6 O -10.189640 15.886978 7 O -10.187928 15.885829 8 O -10.185423 15.886003 9 O -10.182985 15.887687 10 O -10.169507 15.880321 11 O -10.167552 15.882583 12 O -1.082731 2.286038 13 O -0.993830 2.766843 14 O -0.834929 1.388291 15 O -0.757898 1.700646 16 O -0.737560 1.480030 17 O -0.731561 1.510774 18 O -0.638461 1.880951 19 O -0.608469 1.672758 20 O -0.604217 1.462149 21 O -0.587642 1.407094 22 O -0.527661 1.238080 23 O -0.500307 1.089110 24 O -0.492431 1.122238 25 O -0.472644 1.363928 26 O -0.456171 1.091025 27 O -0.443065 1.575090 28 O -0.424576 1.526732 29 O -0.410354 1.426986 30 O -0.398352 1.232253 31 O -0.392364 1.454674 32 O -0.384733 1.575025 33 O -0.359043 1.385980 34 O -0.353584 1.599602 35 O -0.341891 2.099519 36 O -0.331845 1.867334 37 O -0.323106 1.553613 38 O -0.319080 1.407288 39 O -0.275791 1.490793 40 O -0.198719 1.477345 41 O -0.181724 1.711219 42 V -0.000576 1.514665 43 V 0.017318 1.585960 44 V 0.078565 0.907322 45 V 0.098383 1.473726 46 V 0.106225 1.602833 47 V 0.114157 1.004316 48 V 0.128288 1.472539 49 V 0.133957 1.271393 50 V 0.137238 1.240141 51 V 0.144490 1.364602 52 V 0.166258 1.453150 53 V 0.170943 1.245316 54 V 0.178449 2.117804 55 V 0.184072 1.333941 56 V 0.196667 1.233232 57 V 0.201250 1.388848 58 V 0.203137 1.652810 59 V 0.240622 1.325646 60 V 0.245171 1.318223 61 V 0.247486 1.446265 62 V 0.307537 1.577635 63 V 0.310470 1.611134 64 V 0.331924 1.910535 65 V 0.361026 2.356275 66 V 0.433567 1.957702 67 V 0.466033 1.809600 68 V 0.482675 1.933208 69 V 0.496757 1.849086 70 V 0.504858 1.887752 71 V 0.525252 2.242231 72 V 0.534236 2.496106 73 V 0.537422 1.870452 74 V 0.568004 1.889094 75 V 0.571831 2.052085 76 V 0.574302 2.024972 77 V 0.581846 2.299099 78 V 0.604719 2.023556 79 V 0.635923 2.044451 80 V 0.652837 2.537513 81 V 0.658512 2.510933 82 V 0.686214 2.458444 83 V 0.704764 2.276985 84 V 0.727884 2.420378 85 V 0.741368 2.461366 86 V 0.765827 2.632203 87 V 0.777750 2.357800 88 V 0.799488 2.577548 89 V 0.815412 2.550959 90 V 0.831771 2.636933 91 V 0.837913 2.568133 92 V 0.848048 2.572886 93 V 0.851500 2.660467 94 V 0.862441 2.683085 95 V 0.868098 2.549918 96 V 0.872809 2.526989 97 V 0.885800 2.782813 98 V 0.892332 2.632685 99 V 0.895896 2.457563 100 V 0.904559 2.720848 101 V 0.934583 2.564977 102 V 0.942945 2.597860 103 V 0.954646 2.728631 104 V 0.971050 2.574453 105 V 0.988119 2.338799 106 V 1.027504 2.666449 107 V 1.050397 2.504827 108 V 1.069453 3.018718 109 V 1.106681 2.566375 110 V 1.123621 2.853596 111 V 1.143716 2.533793 112 V 1.173093 2.503431 113 V 1.203603 2.649095 114 V 1.247313 2.440826 115 V 1.251675 2.640490 116 V 1.277683 2.494036 117 V 1.338998 2.602621 118 V 1.363782 3.073575 119 V 1.420164 2.615570 120 V 1.436832 2.625183 121 V 1.455091 2.643161 122 V 1.465641 2.590364 123 V 1.494845 2.672851 124 V 1.534842 2.787660 125 V 1.566337 2.865352 126 V 1.630541 2.799200 127 V 1.640208 2.846114 128 V 1.652178 2.807867 129 V 1.711090 2.851460 130 V 1.722217 2.893479 131 V 1.736176 2.915494 132 V 1.768000 3.092762 133 V 1.784769 3.014482 134 V 1.852915 3.082064 135 V 1.869411 3.241689 136 V 1.880840 3.329295 137 V 1.902556 3.253376 138 V 1.936281 3.831662 139 V 1.960628 3.321520 140 V 1.978453 3.445168 141 V 1.986750 3.492479 142 V 2.004513 3.377686 143 V 2.017342 3.585836 144 V 2.029737 3.707978 145 V 2.067125 3.529160 146 V 2.083156 3.418229 147 V 2.117444 3.507513 148 V 2.132516 3.580912 149 V 2.157276 3.658671 150 V 2.187467 3.566173 151 V 2.237784 3.564083 152 V 2.249231 3.613463 153 V 2.285227 3.620994 154 V 2.292064 3.621449 155 V 2.314895 3.629102 156 V 2.319655 3.627031 157 V 2.361923 3.756442 158 V 2.405153 3.749527 159 V 2.411106 3.796375 160 V 2.442787 3.812076 161 V 2.453695 3.871210 162 V 2.466304 3.859127 163 V 2.491940 3.932998 164 V 2.523143 3.923157 165 V 2.587556 4.326677 166 V 2.633083 4.358061 167 V 2.654255 4.296072 168 V 2.683437 4.262322 169 V 2.698150 4.356686 170 V 2.699869 4.352883 171 V 2.729519 4.263923 172 V 2.751751 4.276194 173 V 2.819329 4.591956 174 V 2.838927 4.430893 175 V 2.876235 4.634307 176 V 2.940693 4.756897 177 V 3.103258 4.900232 178 V 3.132760 4.811338 179 V 4.013766 10.832023 180 V 4.082711 10.693029 181 V 4.148856 10.135680 182 V 4.241996 10.299907 183 V 4.285230 10.338664 184 V 4.368318 10.476365 185 V 4.410697 10.416312 186 V 4.462389 10.415773 187 V 4.507877 10.527077 188 V 4.620009 10.664737 189 V 4.841292 11.403744 Total kinetic energy from orbitals= 4.957447070576D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 161.999 5.063 177.267 -17.088 -1.426 167.538 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 0.005019846 0.006155845 0.009737363 2 6 0.004443571 -0.008127652 0.003495916 3 6 -0.001345120 -0.006686720 -0.011149957 4 6 0.015490098 0.010084755 0.001271750 5 6 0.007656057 -0.007280634 -0.003684114 6 6 -0.010641860 -0.007486207 -0.005015994 7 1 -0.001828620 -0.000552498 -0.000556434 8 1 -0.002166383 0.000539587 -0.000203540 9 1 -0.001194697 -0.000760588 0.001213191 10 1 0.000026532 0.000138728 0.005161077 11 1 -0.000708293 -0.000306728 0.004669543 12 1 0.003855923 -0.000691993 0.005317303 13 1 -0.007052694 0.001767459 -0.003013563 14 1 -0.004725833 -0.002710298 -0.003896546 15 6 0.024218231 -0.001245126 -0.020430697 16 6 -0.016848164 0.015104143 0.015430584 17 6 -0.004686428 0.009499155 0.014797072 18 1 -0.000907128 -0.000067932 0.007835908 19 1 0.000752496 -0.004845388 -0.009587830 20 1 0.003134240 0.001487810 -0.008793883 21 1 -0.008084810 0.000569384 -0.002856759 22 8 0.008988125 0.014020814 0.000328051 23 8 -0.013395088 -0.018605916 -0.000068442 ------------------------------------------------------------------- Cartesian Forces: Max 0.024218231 RMS 0.008105179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017808083 RMS 0.003498088 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 --- -0.03797 0.00036 0.00155 0.00235 0.00312 Eigenvalues --- 0.00891 0.01153 0.01354 0.01443 0.01605 Eigenvalues --- 0.01847 0.01999 0.02350 0.02700 0.03085 Eigenvalues --- 0.03313 0.03704 0.03783 0.04023 0.04112 Eigenvalues --- 0.04528 0.04831 0.05212 0.05928 0.06303 Eigenvalues --- 0.06523 0.07402 0.07547 0.07841 0.08827 Eigenvalues --- 0.09354 0.09554 0.09942 0.10973 0.11737 Eigenvalues --- 0.11809 0.12414 0.13421 0.16250 0.17769 Eigenvalues --- 0.22569 0.23521 0.24989 0.25913 0.26954 Eigenvalues --- 0.28445 0.29543 0.30059 0.30376 0.31696 Eigenvalues --- 0.31984 0.32731 0.33897 0.35228 0.35323 Eigenvalues --- 0.35943 0.36042 0.36358 0.37460 0.39170 Eigenvalues --- 0.40865 0.41599 0.43427 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D89 1 -0.55295 -0.54155 -0.18553 0.14716 0.14128 D83 D17 D11 R22 D14 1 0.12904 0.12356 -0.12278 0.12228 -0.12220 RFO step: Lambda0=1.303082391D-03 Lambda=-1.55318126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.03911017 RMS(Int)= 0.00103785 Iteration 2 RMS(Cart)= 0.00103570 RMS(Int)= 0.00056808 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00056807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00450 0.00000 0.00717 0.00710 2.66778 R2 2.62316 0.00389 0.00000 -0.01005 -0.01021 2.61295 R3 2.05234 0.00064 0.00000 0.00149 0.00149 2.05384 R4 2.62394 0.00698 0.00000 -0.00716 -0.00706 2.61687 R5 2.05220 0.00104 0.00000 0.00287 0.00287 2.05507 R6 2.85389 0.00110 0.00000 0.00557 0.00462 2.85851 R7 2.05851 -0.00069 0.00000 -0.00114 -0.00114 2.05737 R8 4.18433 0.00100 0.00000 0.12602 0.12688 4.31121 R9 2.91503 0.00468 0.00000 0.02174 0.02147 2.93650 R10 2.08941 -0.00282 0.00000 -0.01086 -0.01152 2.07790 R11 2.10000 -0.00641 0.00000 -0.01938 -0.01938 2.08062 R12 2.85347 0.00290 0.00000 0.00698 0.00717 2.86063 R13 2.08949 -0.00423 0.00000 -0.01086 -0.01086 2.07862 R14 2.10005 -0.00782 0.00000 -0.01997 -0.01997 2.08007 R15 2.05818 -0.00037 0.00000 -0.00055 -0.00055 2.05764 R16 4.16399 0.00138 0.00000 0.14518 0.14542 4.30941 R17 4.08002 0.00379 0.00000 0.07224 0.07191 4.15193 R18 2.07332 -0.00180 0.00000 0.00211 0.00211 2.07544 R19 2.07465 -0.00380 0.00000 -0.00211 -0.00211 2.07254 R20 2.74617 -0.01486 0.00000 -0.04307 -0.04220 2.70396 R21 2.74564 -0.01781 0.00000 -0.05213 -0.05149 2.69415 R22 2.64432 -0.00557 0.00000 -0.03104 -0.03168 2.61264 R23 2.02835 0.00443 0.00000 0.00929 0.00956 2.03791 R24 2.66787 -0.00507 0.00000 -0.02960 -0.03006 2.63781 R25 2.02785 0.00501 0.00000 0.01005 0.01005 2.03790 R26 2.66664 -0.01500 0.00000 -0.03828 -0.03843 2.62821 A1 2.06046 -0.00353 0.00000 -0.00136 -0.00174 2.05872 A2 2.09678 0.00198 0.00000 -0.00050 -0.00057 2.09620 A3 2.10992 0.00121 0.00000 -0.00385 -0.00396 2.10596 A4 2.06007 0.00322 0.00000 0.01301 0.01302 2.07309 A5 2.09707 -0.00139 0.00000 -0.00508 -0.00521 2.09186 A6 2.10992 -0.00203 0.00000 -0.01148 -0.01152 2.09840 A7 2.09405 -0.00002 0.00000 0.00493 0.00498 2.09903 A8 2.09620 -0.00068 0.00000 -0.01144 -0.01152 2.08468 A9 1.71516 0.00201 0.00000 0.00858 0.00827 1.72343 A10 2.01581 0.00008 0.00000 0.01028 0.01020 2.02602 A11 1.58596 0.00204 0.00000 0.01211 0.01213 1.59810 A12 1.77620 -0.00252 0.00000 -0.02852 -0.02825 1.74795 A13 1.96883 -0.00350 0.00000 -0.00597 -0.00622 1.96261 A14 1.93892 -0.00075 0.00000 -0.00875 -0.00910 1.92982 A15 1.87872 0.00285 0.00000 0.00900 0.00918 1.88791 A16 1.92711 0.00211 0.00000 0.00798 0.00828 1.93539 A17 1.90611 0.00016 0.00000 -0.00333 -0.00307 1.90304 A18 1.83862 -0.00062 0.00000 0.00168 0.00156 1.84018 A19 1.96898 0.00109 0.00000 0.00575 0.00574 1.97472 A20 1.92710 0.00057 0.00000 0.01031 0.01020 1.93730 A21 1.90607 0.00056 0.00000 -0.00391 -0.00375 1.90231 A22 1.93886 -0.00141 0.00000 -0.01028 -0.01029 1.92857 A23 1.87880 -0.00091 0.00000 -0.00229 -0.00232 1.87648 A24 1.83848 0.00001 0.00000 -0.00033 -0.00035 1.83813 A25 2.09509 0.00142 0.00000 0.00855 0.00826 2.10334 A26 2.09692 -0.00066 0.00000 -0.00308 -0.00320 2.09372 A27 1.70973 0.00185 0.00000 -0.00425 -0.00510 1.70463 A28 2.01620 -0.00144 0.00000 -0.00140 -0.00104 2.01516 A29 1.72514 -0.00458 0.00000 -0.04814 -0.04740 1.67775 A30 1.63869 0.00428 0.00000 0.04262 0.04280 1.68149 A31 1.72572 0.00380 0.00000 0.04223 0.04176 1.76748 A32 2.03079 -0.00762 0.00000 -0.07986 -0.07977 1.95102 A33 1.88608 0.00052 0.00000 0.01840 0.01791 1.90400 A34 1.88612 0.00202 0.00000 0.02214 0.02164 1.90776 A35 1.89717 0.00158 0.00000 0.01428 0.01374 1.91091 A36 1.89765 0.00187 0.00000 0.01886 0.01842 1.91607 A37 1.85876 0.00244 0.00000 0.01339 0.01360 1.87236 A38 1.98788 -0.00549 0.00000 -0.05947 -0.06066 1.92722 A39 1.52248 0.00289 0.00000 0.01561 0.01340 1.53588 A40 1.65952 0.00756 0.00000 0.06579 0.06571 1.72523 A41 2.29851 -0.00278 0.00000 -0.04274 -0.04385 2.25466 A42 1.90585 -0.00221 0.00000 0.00132 0.00236 1.90821 A43 1.94696 0.00364 0.00000 0.04384 0.04357 1.99054 A44 1.74611 0.00696 0.00000 0.05751 0.05845 1.80456 A45 1.55344 -0.00282 0.00000 -0.03263 -0.03202 1.52143 A46 1.92186 -0.00198 0.00000 -0.04028 -0.04032 1.88154 A47 2.30068 -0.00218 0.00000 -0.03643 -0.03555 2.26513 A48 1.90660 -0.00176 0.00000 -0.00170 -0.00217 1.90443 A49 1.94785 0.00242 0.00000 0.04054 0.04030 1.98815 A50 1.90600 -0.00279 0.00000 -0.00814 -0.00695 1.89905 A51 1.86978 0.00236 0.00000 -0.00304 -0.00334 1.86644 A52 1.86974 -0.00089 0.00000 -0.00751 -0.00842 1.86131 D1 0.00115 0.00009 0.00000 -0.00597 -0.00626 -0.00511 D2 2.95248 -0.00132 0.00000 -0.02785 -0.02811 2.92437 D3 -2.95077 0.00194 0.00000 0.02794 0.02785 -2.92292 D4 0.00056 0.00052 0.00000 0.00606 0.00600 0.00656 D5 0.61682 0.00086 0.00000 -0.02182 -0.02170 0.59512 D6 -2.94911 -0.00131 0.00000 -0.01120 -0.01096 -2.96006 D7 -1.21719 0.00472 0.00000 0.03578 0.03568 -1.18150 D8 -2.71594 -0.00092 0.00000 -0.05561 -0.05563 -2.77156 D9 0.00132 -0.00309 0.00000 -0.04499 -0.04488 -0.04356 D10 1.73324 0.00294 0.00000 0.00199 0.00176 1.73500 D11 -0.61954 -0.00227 0.00000 0.02144 0.02131 -0.59823 D12 2.95218 -0.00065 0.00000 0.00896 0.00911 2.96130 D13 1.05299 0.00131 0.00000 0.04175 0.04162 1.09462 D14 2.71379 -0.00093 0.00000 0.04272 0.04251 2.75630 D15 0.00232 0.00069 0.00000 0.03025 0.03032 0.03264 D16 -1.89687 0.00265 0.00000 0.06304 0.06283 -1.83404 D17 0.59015 0.00132 0.00000 -0.01362 -0.01325 0.57689 D18 2.76472 0.00087 0.00000 -0.01439 -0.01399 2.75073 D19 -1.51389 0.00136 0.00000 -0.01186 -0.01175 -1.52564 D20 -2.96260 -0.00041 0.00000 -0.00680 -0.00656 -2.96916 D21 -0.78803 -0.00086 0.00000 -0.00756 -0.00730 -0.79533 D22 1.21655 -0.00037 0.00000 -0.00504 -0.00505 1.21150 D23 -1.15641 -0.00221 0.00000 -0.03129 -0.03073 -1.18714 D24 1.01816 -0.00265 0.00000 -0.03206 -0.03147 0.98669 D25 3.02274 -0.00217 0.00000 -0.02953 -0.02923 2.99351 D26 -0.80619 -0.00112 0.00000 -0.03815 -0.03722 -0.84341 D27 3.12101 0.00248 0.00000 0.02451 0.02505 -3.13712 D28 1.17665 -0.00127 0.00000 -0.01958 -0.02082 1.15583 D29 1.29656 -0.00057 0.00000 -0.03010 -0.02896 1.26761 D30 -1.05942 0.00303 0.00000 0.03256 0.03332 -1.02610 D31 -3.00378 -0.00072 0.00000 -0.01153 -0.01255 -3.01634 D32 -2.95697 -0.00030 0.00000 -0.02004 -0.01914 -2.97611 D33 0.97024 0.00330 0.00000 0.04263 0.04314 1.01337 D34 -0.97413 -0.00045 0.00000 -0.00147 -0.00274 -0.97686 D35 -0.00213 -0.00142 0.00000 -0.01480 -0.01500 -0.01713 D36 2.17892 -0.00201 0.00000 -0.01607 -0.01632 2.16260 D37 -2.09058 -0.00136 0.00000 -0.01292 -0.01319 -2.10377 D38 -2.18315 0.00056 0.00000 -0.00497 -0.00475 -2.18790 D39 -0.00210 -0.00003 0.00000 -0.00624 -0.00606 -0.00816 D40 2.01159 0.00062 0.00000 -0.00310 -0.00293 2.00865 D41 2.08616 0.00003 0.00000 -0.00956 -0.00951 2.07665 D42 -2.01598 -0.00056 0.00000 -0.01083 -0.01082 -2.02680 D43 -0.00229 0.00009 0.00000 -0.00768 -0.00769 -0.00999 D44 -0.68906 0.00121 0.00000 -0.00337 -0.00327 -0.69233 D45 1.50889 -0.00233 0.00000 -0.01166 -0.01194 1.49695 D46 -2.71846 -0.00142 0.00000 -0.01061 -0.01046 -2.72892 D47 -0.58633 -0.00104 0.00000 0.03117 0.03116 -0.55518 D48 2.96081 0.00089 0.00000 0.02156 0.02151 2.98232 D49 1.23908 -0.00130 0.00000 -0.00197 -0.00262 1.23646 D50 -2.76097 -0.00153 0.00000 0.02115 0.02134 -2.73963 D51 0.78617 0.00040 0.00000 0.01154 0.01169 0.79786 D52 -0.93556 -0.00180 0.00000 -0.01199 -0.01244 -0.94799 D53 1.51779 -0.00028 0.00000 0.02829 0.02844 1.54623 D54 -1.21826 0.00165 0.00000 0.01868 0.01880 -1.19946 D55 -2.93999 -0.00054 0.00000 -0.00485 -0.00533 -2.94532 D56 1.16496 -0.00144 0.00000 -0.03426 -0.03476 1.13020 D57 -2.80756 -0.00335 0.00000 -0.07096 -0.07125 -2.87881 D58 -0.84068 -0.00211 0.00000 -0.04557 -0.04445 -0.88513 D59 -0.96834 -0.00223 0.00000 -0.02936 -0.03052 -0.99886 D60 1.34233 -0.00413 0.00000 -0.06606 -0.06701 1.27532 D61 -2.97399 -0.00290 0.00000 -0.04067 -0.04021 -3.01419 D62 -3.00321 -0.00094 0.00000 -0.02939 -0.02980 -3.03301 D63 -0.69254 -0.00285 0.00000 -0.06608 -0.06629 -0.75883 D64 1.27433 -0.00161 0.00000 -0.04070 -0.03949 1.23485 D65 -0.27247 0.00381 0.00000 0.03401 0.03401 -0.23846 D66 2.17462 0.00420 0.00000 0.02105 0.02140 2.19602 D67 -1.89003 -0.00392 0.00000 -0.05676 -0.05701 -1.94704 D68 0.15176 0.00036 0.00000 -0.02038 -0.02043 0.13133 D69 -2.17580 -0.00353 0.00000 -0.03322 -0.03355 -2.20935 D70 1.88850 0.00338 0.00000 0.03903 0.03944 1.92794 D71 -0.15297 -0.00071 0.00000 0.00569 0.00587 -0.14710 D72 -0.18865 0.00356 0.00000 0.04383 0.04247 -0.14618 D73 -1.89470 0.00165 0.00000 0.04633 0.04507 -1.84963 D74 1.82856 0.00399 0.00000 0.02523 0.02420 1.85276 D75 1.71205 -0.00012 0.00000 -0.03012 -0.02916 1.68289 D76 0.00600 -0.00204 0.00000 -0.02761 -0.02656 -0.02055 D77 -2.55393 0.00030 0.00000 -0.04871 -0.04743 -2.60135 D78 -2.01925 -0.00162 0.00000 -0.00700 -0.00721 -2.02646 D79 2.55789 -0.00353 0.00000 -0.00450 -0.00460 2.55328 D80 -0.00204 -0.00119 0.00000 -0.02560 -0.02547 -0.02752 D81 0.65456 -0.00375 0.00000 -0.04514 -0.04431 0.61024 D82 -1.43993 0.00240 0.00000 0.04303 0.04378 -1.39614 D83 2.30171 0.00544 0.00000 0.03093 0.03289 2.33460 D84 -1.95266 0.00438 0.00000 0.04723 0.04776 -1.90490 D85 0.09795 0.00106 0.00000 0.01131 0.01115 0.10910 D86 2.77673 -0.00201 0.00000 0.00091 -0.00002 2.77670 D87 1.80665 0.00714 0.00000 0.07620 0.07645 1.88310 D88 -0.09469 0.00084 0.00000 0.02946 0.02928 -0.06541 D89 -2.78025 0.00401 0.00000 0.03758 0.03677 -2.74348 Item Value Threshold Converged? Maximum Force 0.017808 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.162309 0.001800 NO RMS Displacement 0.039233 0.001200 NO Predicted change in Energy=-8.104442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020774 -0.581856 0.034208 2 6 0 -0.025184 0.829791 0.019940 3 6 0 0.356077 1.486004 -1.138363 4 6 0 1.431212 0.901149 -2.027275 5 6 0 1.422657 -0.652756 -2.025016 6 6 0 0.361080 -1.240570 -1.119994 7 1 0 -0.502499 -1.120307 0.846145 8 1 0 -0.506493 1.377830 0.826565 9 1 0 0.197727 2.559894 -1.221906 10 1 0 1.341132 1.292239 -3.050994 11 1 0 1.319940 -1.047857 -3.046416 12 1 0 0.216689 -2.316439 -1.205209 13 1 0 2.399093 -1.015885 -1.669611 14 1 0 2.408016 1.255419 -1.663154 15 6 0 -3.138646 0.312792 -1.287078 16 6 0 -1.289856 0.727875 -2.524332 17 6 0 -1.419451 -0.644158 -2.413987 18 1 0 -4.182353 0.368658 -1.624360 19 1 0 -0.840108 1.308443 -3.314045 20 1 0 -1.116671 -1.422921 -3.095762 21 1 0 -3.057572 0.405201 -0.197251 22 8 0 -2.578587 -0.936450 -1.703172 23 8 0 -2.383975 1.345748 -1.916397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411726 0.000000 3 C 2.406862 1.384789 0.000000 4 C 2.925283 2.513417 1.512658 0.000000 5 C 2.515736 2.911363 2.549126 1.553931 0.000000 6 C 1.382714 2.394795 2.726641 2.560333 1.513782 7 H 1.086844 2.171020 3.386485 4.010244 3.488323 8 H 2.168899 1.087497 2.148644 3.482287 3.997051 9 H 3.390598 2.141290 1.088711 2.218453 3.530802 10 H 3.858172 3.392833 2.160101 1.099576 2.200519 11 H 3.391890 3.838940 3.315140 2.202194 1.099960 12 H 2.145069 3.385004 3.805584 3.536061 2.212302 13 H 2.991177 3.483995 3.273468 2.177094 1.100728 14 H 3.486494 2.989051 2.130500 1.101016 2.177845 15 C 3.502473 3.416025 3.689394 4.666653 4.720415 16 C 3.141989 2.843079 2.281395 2.771516 3.084346 17 C 2.820255 3.168675 3.052426 3.265547 2.868615 18 H 4.579636 4.494265 4.699149 5.653141 5.711388 19 H 3.931327 3.465351 2.489172 2.642075 3.260062 20 H 3.421271 3.996705 3.802925 3.610357 2.861440 21 H 3.201562 3.069662 3.702273 4.872795 4.953025 22 O 3.112336 3.550858 3.847018 4.422704 4.024180 23 O 3.620116 3.095078 2.851823 3.842605 4.300729 6 7 8 9 10 6 C 0.000000 7 H 2.150798 0.000000 8 H 3.376062 2.498217 0.000000 9 H 3.805338 4.279138 2.467678 0.000000 10 H 3.332324 4.940348 4.296104 2.501977 0.000000 11 H 2.160475 4.298670 4.921362 4.195720 2.340196 12 H 1.088854 2.481132 4.277700 4.876398 4.206406 13 H 2.122748 3.841766 4.516990 4.222872 2.890491 14 H 3.273367 4.517937 3.835108 2.604176 1.750913 15 C 3.832614 3.681532 3.539778 4.023071 4.913158 16 C 2.927889 3.923751 3.502087 2.695461 2.741893 17 C 2.280443 3.419938 3.927227 3.781834 3.431651 18 H 4.846317 4.675653 4.531823 4.914121 5.779029 19 H 3.571300 4.829076 4.154608 2.649580 2.197104 20 H 2.473997 4.000926 4.858104 4.593668 3.662634 21 H 3.904767 3.153450 2.915856 4.036037 5.317827 22 O 3.012347 3.292865 4.006126 4.490430 4.706153 23 O 3.854690 4.153675 3.324126 2.936265 3.894432 11 12 13 14 15 11 H 0.000000 12 H 2.493292 0.000000 13 H 1.749624 2.582634 0.000000 14 H 2.898690 4.215423 2.271331 0.000000 15 C 4.982532 4.263546 5.707737 5.638744 0.000000 16 C 3.199506 3.643846 4.168884 3.833300 2.262987 17 C 2.840282 2.633367 3.908140 4.338392 2.267445 18 H 5.856961 5.170784 6.725656 6.649874 1.098274 19 H 3.207738 4.324786 4.312666 3.643976 3.222295 20 H 2.465803 2.480003 3.815781 4.652880 3.220624 21 H 5.421415 4.375396 5.827738 5.722272 1.096739 22 O 4.124953 3.156882 4.978428 5.447211 1.430876 23 O 4.552503 4.547621 5.340034 4.799529 1.425681 16 17 18 19 20 16 C 0.000000 17 C 1.382550 0.000000 18 H 3.050496 3.046791 0.000000 19 H 1.078415 2.226744 3.861195 0.000000 20 H 2.232141 1.078409 3.843590 2.753994 0.000000 21 H 2.940109 2.949325 1.817445 3.930317 3.938337 22 O 2.259449 1.390788 2.069199 3.264470 2.076815 23 O 1.395868 2.266634 2.067403 2.082867 3.265347 21 22 23 21 H 0.000000 22 O 2.072982 0.000000 23 O 2.072154 2.300384 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 -0.777225 0.789533 1.436146 2 6 0 -0.734713 -0.619917 1.504067 3 6 0 -1.023307 -1.351322 0.364155 4 6 0 -2.054116 -0.849844 -0.622803 5 6 0 -2.086671 0.701290 -0.710128 6 6 0 -1.101322 1.370598 0.224030 7 1 0 -0.363043 1.386963 2.244082 8 1 0 -0.291976 -1.107082 2.369690 9 1 0 -0.831674 -2.422979 0.353115 10 1 0 -1.888144 -1.294970 -1.614460 11 1 0 -1.928958 1.041267 -1.744272 12 1 0 -0.980150 2.443821 0.085785 13 1 0 -3.093162 1.054380 -0.438270 14 1 0 -3.042631 -1.212216 -0.300683 15 6 0 2.441619 -0.084076 0.366957 16 6 0 0.687763 -0.623276 -0.957568 17 6 0 0.773800 0.756057 -0.919069 18 1 0 3.505957 -0.127493 0.099554 19 1 0 0.305162 -1.260529 -1.738916 20 1 0 0.495056 1.485847 -1.662490 21 1 0 2.293122 -0.117482 1.453082 22 8 0 1.876743 1.122455 -0.155159 23 8 0 1.756442 -1.172927 -0.247457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9241746 1.0239783 0.9546856 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 651.6038854955 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 0.038756 0.010404 -0.010429 Ang= 4.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487691615 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002927966 0.002191068 0.002588607 2 6 0.001961878 -0.001155667 0.001525527 3 6 0.000412419 -0.003066032 -0.002845329 4 6 0.004397391 0.001872717 0.000781471 5 6 0.001312438 -0.001908612 -0.001331055 6 6 -0.003023524 -0.003628677 -0.001314205 7 1 -0.000998890 -0.000038905 -0.000443866 8 1 -0.001385716 -0.000035853 -0.000497215 9 1 -0.000205763 -0.000145714 0.000498773 10 1 0.000412656 0.000071854 0.001187050 11 1 -0.000475658 -0.000057393 0.000918040 12 1 0.001558234 -0.000384443 0.002836857 13 1 -0.001218935 0.000122458 -0.000794279 14 1 -0.000753485 -0.000406908 -0.000742580 15 6 0.004332385 -0.000331606 -0.004799447 16 6 -0.005274883 0.008256696 0.003605567 17 6 0.000163647 0.001421628 0.002638518 18 1 -0.000567562 0.000109390 0.002110670 19 1 -0.000327925 -0.002256552 -0.002919466 20 1 0.001494312 0.001811569 -0.003060740 21 1 -0.002385682 0.000005308 -0.000326909 22 8 0.001844612 0.001672879 0.001423945 23 8 -0.004199914 -0.004119203 -0.001039936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256696 RMS 0.002294565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003115337 RMS 0.001012352 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 --- -0.03774 0.00036 0.00162 0.00235 0.00305 Eigenvalues --- 0.00898 0.01154 0.01359 0.01436 0.01619 Eigenvalues --- 0.01850 0.01991 0.02347 0.02657 0.03070 Eigenvalues --- 0.03312 0.03688 0.03774 0.04015 0.04100 Eigenvalues --- 0.04526 0.04726 0.05211 0.05912 0.06252 Eigenvalues --- 0.06435 0.07354 0.07546 0.07909 0.08805 Eigenvalues --- 0.09347 0.09546 0.09937 0.10971 0.11733 Eigenvalues --- 0.11801 0.12400 0.13414 0.16238 0.17707 Eigenvalues --- 0.22561 0.23511 0.24973 0.25904 0.26951 Eigenvalues --- 0.28439 0.29535 0.30057 0.30385 0.31696 Eigenvalues --- 0.31977 0.32732 0.33894 0.35228 0.35322 Eigenvalues --- 0.35943 0.36045 0.36376 0.37483 0.39164 Eigenvalues --- 0.40862 0.41600 0.43412 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.55754 -0.54360 -0.18138 0.14729 0.14451 D83 D86 D17 D11 D14 1 0.12887 -0.12413 0.12342 -0.12224 -0.12074 RFO step: Lambda0=4.405125574D-05 Lambda=-3.65353798D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04054370 RMS(Int)= 0.00101920 Iteration 2 RMS(Cart)= 0.00122251 RMS(Int)= 0.00046110 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00046110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66778 -0.00090 0.00000 0.00224 0.00252 2.67029 R2 2.61295 0.00104 0.00000 -0.00192 -0.00176 2.61119 R3 2.05384 0.00013 0.00000 0.00081 0.00081 2.05465 R4 2.61687 0.00164 0.00000 -0.00505 -0.00496 2.61191 R5 2.05507 0.00023 0.00000 0.00040 0.00040 2.05547 R6 2.85851 0.00031 0.00000 0.00215 0.00169 2.86020 R7 2.05737 -0.00015 0.00000 0.00005 0.00005 2.05742 R8 4.31121 0.00150 0.00000 0.06697 0.06770 4.37892 R9 2.93650 0.00136 0.00000 0.00749 0.00687 2.94338 R10 2.07790 -0.00029 0.00000 -0.00388 -0.00450 2.07340 R11 2.08062 -0.00105 0.00000 -0.00404 -0.00404 2.07658 R12 2.86063 0.00088 0.00000 0.00234 0.00210 2.86274 R13 2.07862 -0.00079 0.00000 -0.00237 -0.00237 2.07626 R14 2.08007 -0.00138 0.00000 -0.00371 -0.00371 2.07636 R15 2.05764 -0.00005 0.00000 0.00019 0.00019 2.05783 R16 4.30941 0.00168 0.00000 0.05477 0.05478 4.36419 R17 4.15193 0.00192 0.00000 0.12555 0.12525 4.27717 R18 2.07544 -0.00010 0.00000 0.00228 0.00228 2.07771 R19 2.07254 -0.00050 0.00000 0.00073 0.00073 2.07327 R20 2.70396 -0.00237 0.00000 -0.00896 -0.00858 2.69538 R21 2.69415 -0.00246 0.00000 -0.00106 -0.00078 2.69337 R22 2.61264 0.00002 0.00000 -0.00438 -0.00444 2.60820 R23 2.03791 0.00092 0.00000 0.00367 0.00407 2.04197 R24 2.63781 0.00028 0.00000 -0.01316 -0.01338 2.62443 R25 2.03790 0.00105 0.00000 0.00365 0.00365 2.04154 R26 2.62821 -0.00176 0.00000 -0.00215 -0.00221 2.62600 A1 2.05872 -0.00079 0.00000 0.00683 0.00655 2.06527 A2 2.09620 0.00042 0.00000 -0.00455 -0.00464 2.09157 A3 2.10596 0.00021 0.00000 -0.00808 -0.00812 2.09784 A4 2.07309 0.00084 0.00000 0.00022 -0.00008 2.07301 A5 2.09186 -0.00038 0.00000 -0.00211 -0.00211 2.08975 A6 2.09840 -0.00056 0.00000 -0.00262 -0.00259 2.09581 A7 2.09903 -0.00005 0.00000 0.00308 0.00311 2.10214 A8 2.08468 -0.00035 0.00000 -0.00663 -0.00649 2.07819 A9 1.72343 0.00097 0.00000 -0.00217 -0.00279 1.72064 A10 2.02602 0.00018 0.00000 0.00306 0.00286 2.02887 A11 1.59810 0.00068 0.00000 0.01937 0.01967 1.61777 A12 1.74795 -0.00113 0.00000 -0.01507 -0.01484 1.73312 A13 1.96261 -0.00082 0.00000 0.00389 0.00395 1.96656 A14 1.92982 -0.00045 0.00000 -0.00758 -0.00780 1.92202 A15 1.88791 0.00081 0.00000 0.00016 0.00019 1.88810 A16 1.93539 0.00066 0.00000 0.00266 0.00253 1.93792 A17 1.90304 -0.00005 0.00000 0.00071 0.00098 1.90402 A18 1.84018 -0.00008 0.00000 -0.00005 -0.00006 1.84011 A19 1.97472 0.00031 0.00000 -0.00179 -0.00197 1.97275 A20 1.93730 0.00026 0.00000 0.00194 0.00168 1.93898 A21 1.90231 0.00002 0.00000 0.00028 0.00063 1.90295 A22 1.92857 -0.00043 0.00000 -0.00534 -0.00520 1.92337 A23 1.87648 -0.00020 0.00000 0.00611 0.00609 1.88257 A24 1.83813 0.00001 0.00000 -0.00087 -0.00089 1.83724 A25 2.10334 0.00025 0.00000 0.00488 0.00489 2.10823 A26 2.09372 -0.00018 0.00000 -0.01099 -0.01108 2.08264 A27 1.70463 0.00051 0.00000 -0.00158 -0.00249 1.70215 A28 2.01516 -0.00030 0.00000 0.00484 0.00497 2.02013 A29 1.67775 -0.00157 0.00000 -0.03699 -0.03660 1.64115 A30 1.68149 0.00164 0.00000 0.04225 0.04284 1.72433 A31 1.76748 0.00146 0.00000 0.01461 0.01408 1.78156 A32 1.95102 -0.00224 0.00000 -0.02704 -0.02703 1.92399 A33 1.90400 0.00033 0.00000 0.01042 0.01044 1.91444 A34 1.90776 0.00069 0.00000 0.00527 0.00519 1.91295 A35 1.91091 0.00046 0.00000 0.00424 0.00413 1.91503 A36 1.91607 0.00062 0.00000 0.00195 0.00190 1.91797 A37 1.87236 0.00025 0.00000 0.00659 0.00656 1.87892 A38 1.92722 -0.00254 0.00000 -0.05102 -0.05236 1.87485 A39 1.53588 0.00115 0.00000 0.00987 0.00870 1.54458 A40 1.72523 0.00312 0.00000 0.05605 0.05633 1.78156 A41 2.25466 -0.00125 0.00000 -0.03363 -0.03377 2.22089 A42 1.90821 -0.00073 0.00000 0.00454 0.00506 1.91326 A43 1.99054 0.00145 0.00000 0.02866 0.02814 2.01868 A44 1.80456 0.00251 0.00000 0.05313 0.05326 1.85783 A45 1.52143 -0.00103 0.00000 0.00004 0.00148 1.52290 A46 1.88154 -0.00068 0.00000 -0.03996 -0.03988 1.84165 A47 2.26513 -0.00097 0.00000 -0.03742 -0.03727 2.22785 A48 1.90443 -0.00050 0.00000 0.00025 -0.00001 1.90442 A49 1.98815 0.00096 0.00000 0.02520 0.02504 2.01319 A50 1.89905 -0.00093 0.00000 -0.02741 -0.02590 1.87315 A51 1.86644 0.00087 0.00000 -0.00244 -0.00289 1.86354 A52 1.86131 0.00011 0.00000 -0.00198 -0.00279 1.85853 D1 -0.00511 -0.00006 0.00000 -0.00981 -0.00990 -0.01501 D2 2.92437 -0.00063 0.00000 -0.03389 -0.03405 2.89032 D3 -2.92292 0.00071 0.00000 0.01988 0.01999 -2.90293 D4 0.00656 0.00014 0.00000 -0.00420 -0.00416 0.00240 D5 0.59512 0.00012 0.00000 -0.01383 -0.01372 0.58140 D6 -2.96006 -0.00061 0.00000 -0.01627 -0.01599 -2.97605 D7 -1.18150 0.00160 0.00000 0.02989 0.03012 -1.15138 D8 -2.77156 -0.00063 0.00000 -0.04321 -0.04325 -2.81481 D9 -0.04356 -0.00136 0.00000 -0.04564 -0.04551 -0.08908 D10 1.73500 0.00085 0.00000 0.00052 0.00060 1.73560 D11 -0.59823 -0.00051 0.00000 0.01890 0.01873 -0.57950 D12 2.96130 0.00002 0.00000 0.01952 0.01949 2.98078 D13 1.09462 0.00087 0.00000 0.04113 0.04100 1.13562 D14 2.75630 0.00004 0.00000 0.04300 0.04291 2.79921 D15 0.03264 0.00057 0.00000 0.04362 0.04366 0.07630 D16 -1.83404 0.00142 0.00000 0.06523 0.06518 -1.76886 D17 0.57689 0.00045 0.00000 -0.00198 -0.00162 0.57528 D18 2.75073 0.00036 0.00000 -0.00137 -0.00132 2.74941 D19 -1.52564 0.00048 0.00000 -0.00541 -0.00545 -1.53108 D20 -2.96916 -0.00019 0.00000 -0.00482 -0.00451 -2.97367 D21 -0.79533 -0.00027 0.00000 -0.00421 -0.00422 -0.79954 D22 1.21150 -0.00015 0.00000 -0.00825 -0.00834 1.20315 D23 -1.18714 -0.00108 0.00000 -0.01150 -0.01074 -1.19788 D24 0.98669 -0.00117 0.00000 -0.01089 -0.01044 0.97625 D25 2.99351 -0.00105 0.00000 -0.01493 -0.01457 2.97894 D26 -0.84341 -0.00064 0.00000 -0.06693 -0.06570 -0.90911 D27 -3.13712 0.00092 0.00000 -0.02002 -0.01965 3.12642 D28 1.15583 -0.00082 0.00000 -0.05232 -0.05291 1.10292 D29 1.26761 -0.00044 0.00000 -0.06026 -0.05895 1.20866 D30 -1.02610 0.00112 0.00000 -0.01336 -0.01290 -1.03900 D31 -3.01634 -0.00062 0.00000 -0.04566 -0.04617 -3.06250 D32 -2.97611 -0.00024 0.00000 -0.05480 -0.05379 -3.02989 D33 1.01337 0.00132 0.00000 -0.00790 -0.00774 1.00564 D34 -0.97686 -0.00042 0.00000 -0.04019 -0.04100 -1.01787 D35 -0.01713 -0.00057 0.00000 -0.01931 -0.01948 -0.03661 D36 2.16260 -0.00070 0.00000 -0.02625 -0.02657 2.13603 D37 -2.10377 -0.00054 0.00000 -0.02605 -0.02633 -2.13010 D38 -2.18790 0.00013 0.00000 -0.01427 -0.01410 -2.20200 D39 -0.00816 0.00000 0.00000 -0.02122 -0.02120 -0.02936 D40 2.00865 0.00017 0.00000 -0.02102 -0.02096 1.98770 D41 2.07665 -0.00011 0.00000 -0.01614 -0.01604 2.06061 D42 -2.02680 -0.00024 0.00000 -0.02309 -0.02314 -2.04994 D43 -0.00999 -0.00008 0.00000 -0.02289 -0.02290 -0.03288 D44 -0.69233 0.00031 0.00000 0.01121 0.01108 -0.68125 D45 1.49695 -0.00061 0.00000 0.01263 0.01231 1.50927 D46 -2.72892 -0.00038 0.00000 0.01482 0.01474 -2.71418 D47 -0.55518 0.00003 0.00000 0.03046 0.03030 -0.52488 D48 2.98232 0.00070 0.00000 0.03639 0.03613 3.01845 D49 1.23646 -0.00030 0.00000 0.00654 0.00555 1.24202 D50 -2.73963 -0.00022 0.00000 0.03344 0.03362 -2.70601 D51 0.79786 0.00046 0.00000 0.03938 0.03945 0.83732 D52 -0.94799 -0.00054 0.00000 0.00953 0.00888 -0.93911 D53 1.54623 0.00011 0.00000 0.03385 0.03402 1.58025 D54 -1.19946 0.00079 0.00000 0.03979 0.03985 -1.15961 D55 -2.94532 -0.00021 0.00000 0.00994 0.00928 -2.93604 D56 1.13020 -0.00089 0.00000 -0.05837 -0.05943 1.07076 D57 -2.87881 -0.00183 0.00000 -0.08989 -0.08970 -2.96851 D58 -0.88513 -0.00122 0.00000 -0.06692 -0.06641 -0.95155 D59 -0.99886 -0.00090 0.00000 -0.05472 -0.05621 -1.05506 D60 1.27532 -0.00184 0.00000 -0.08623 -0.08647 1.18885 D61 -3.01419 -0.00123 0.00000 -0.06327 -0.06318 -3.07738 D62 -3.03301 -0.00060 0.00000 -0.06050 -0.06133 -3.09434 D63 -0.75883 -0.00154 0.00000 -0.09201 -0.09160 -0.85043 D64 1.23485 -0.00093 0.00000 -0.06905 -0.06831 1.16653 D65 -0.23846 0.00147 0.00000 -0.00543 -0.00555 -0.24401 D66 2.19602 0.00094 0.00000 -0.02602 -0.02592 2.17010 D67 -1.94704 -0.00133 0.00000 -0.05009 -0.05008 -1.99713 D68 0.13133 -0.00020 0.00000 -0.04160 -0.04165 0.08968 D69 -2.20935 -0.00100 0.00000 0.02224 0.02230 -2.18705 D70 1.92794 0.00095 0.00000 0.05121 0.05131 1.97925 D71 -0.14710 -0.00009 0.00000 0.04120 0.04142 -0.10568 D72 -0.14618 0.00125 0.00000 0.06228 0.06157 -0.08462 D73 -1.84963 0.00078 0.00000 0.02906 0.02880 -1.82083 D74 1.85276 0.00148 0.00000 0.04289 0.04227 1.89503 D75 1.68289 -0.00026 0.00000 0.00810 0.00881 1.69170 D76 -0.02055 -0.00073 0.00000 -0.02512 -0.02396 -0.04451 D77 -2.60135 -0.00002 0.00000 -0.01129 -0.01048 -2.61184 D78 -2.02646 -0.00081 0.00000 0.01911 0.01918 -2.00728 D79 2.55328 -0.00128 0.00000 -0.01411 -0.01359 2.53969 D80 -0.02752 -0.00057 0.00000 -0.00028 -0.00012 -0.02763 D81 0.61024 -0.00147 0.00000 -0.01107 -0.01099 0.59925 D82 -1.39614 0.00133 0.00000 0.05975 0.06029 -1.33585 D83 2.33460 0.00250 0.00000 0.05570 0.05683 2.39143 D84 -1.90490 0.00201 0.00000 0.00318 0.00399 -1.90091 D85 0.10910 0.00038 0.00000 -0.02614 -0.02626 0.08284 D86 2.77670 -0.00091 0.00000 -0.03790 -0.03833 2.73837 D87 1.88310 0.00286 0.00000 0.06806 0.06772 1.95082 D88 -0.06541 0.00053 0.00000 0.02612 0.02605 -0.03937 D89 -2.74348 0.00170 0.00000 0.05829 0.05855 -2.68493 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.188042 0.001800 NO RMS Displacement 0.040821 0.001200 NO Predicted change in Energy=-2.127471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004747 -0.567430 0.054861 2 6 0 0.006884 0.845339 0.026405 3 6 0 0.393194 1.486821 -1.135336 4 6 0 1.450700 0.879197 -2.031617 5 6 0 1.419176 -0.678045 -2.027110 6 6 0 0.373230 -1.246936 -1.090486 7 1 0 -0.498914 -1.091460 0.863489 8 1 0 -0.493949 1.401576 0.815630 9 1 0 0.254043 2.563581 -1.216440 10 1 0 1.352516 1.272134 -3.051320 11 1 0 1.275039 -1.073596 -3.041961 12 1 0 0.230165 -2.325307 -1.140201 13 1 0 2.399955 -1.055327 -1.706150 14 1 0 2.434695 1.219799 -1.680511 15 6 0 -3.170810 0.275167 -1.305970 16 6 0 -1.333339 0.781463 -2.510501 17 6 0 -1.402728 -0.593637 -2.414359 18 1 0 -4.209889 0.291921 -1.664977 19 1 0 -0.894245 1.359809 -3.310711 20 1 0 -1.065833 -1.323413 -3.136202 21 1 0 -3.145505 0.364846 -0.212809 22 8 0 -2.544567 -0.943077 -1.703631 23 8 0 -2.443109 1.348419 -1.897558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413057 0.000000 3 C 2.405703 1.382164 0.000000 4 C 2.921798 2.514201 1.513554 0.000000 5 C 2.519414 2.920991 2.556275 1.557567 0.000000 6 C 1.381785 2.399848 2.734198 2.562638 1.514894 7 H 1.087272 2.169731 3.382113 4.008257 3.493643 8 H 2.168974 1.087708 2.144891 3.487314 4.008246 9 H 3.388448 2.134972 1.088739 2.221182 3.538765 10 H 3.853419 3.386040 2.153458 1.097193 2.203781 11 H 3.385286 3.834762 3.311888 2.205686 1.098708 12 H 2.137550 3.385827 3.815616 3.543046 2.216716 13 H 3.012678 3.512985 3.288683 2.179311 1.098765 14 H 3.479993 2.991329 2.129845 1.098877 2.180188 15 C 3.556120 3.492572 3.768202 4.716966 4.743061 16 C 3.192345 2.869873 2.317223 2.826615 3.152803 17 C 2.842309 3.164646 3.031425 3.233850 2.849602 18 H 4.632438 4.576923 4.785048 5.702770 5.723491 19 H 3.981144 3.494718 2.530985 2.714007 3.339520 20 H 3.449716 3.981997 3.745617 3.522008 2.796759 21 H 3.296190 3.197758 3.825216 4.969680 5.021516 22 O 3.119681 3.563897 3.854583 4.403456 3.985742 23 O 3.670751 3.155501 2.940196 3.924269 4.363551 6 7 8 9 10 6 C 0.000000 7 H 2.145419 0.000000 8 H 3.376373 2.493500 0.000000 9 H 3.814460 4.272279 2.457449 0.000000 10 H 3.339100 4.933568 4.287130 2.498251 0.000000 11 H 2.156748 4.289495 4.912922 4.195714 2.347028 12 H 1.088955 2.463474 4.270746 4.889541 4.225356 13 H 2.126821 3.873989 4.557458 4.235711 2.885080 14 H 3.268417 4.518840 3.852365 2.603143 1.747274 15 C 3.863088 3.703141 3.596605 4.120008 4.949814 16 C 3.007195 3.948153 3.486009 2.714833 2.783354 17 C 2.309431 3.436422 3.903790 3.761372 3.387948 18 H 4.868583 4.698747 4.603580 5.028748 5.815764 19 H 3.651166 4.856846 4.145922 2.674621 2.263384 20 H 2.502341 4.046323 4.834211 4.531698 3.548589 21 H 3.968583 3.206819 3.027085 4.171167 5.395601 22 O 2.996968 3.285851 4.006134 4.512895 4.680885 23 O 3.913949 4.166087 3.341173 3.035649 3.967839 11 12 13 14 15 11 H 0.000000 12 H 2.505042 0.000000 13 H 1.746471 2.577040 0.000000 14 H 2.908266 4.209474 2.275536 0.000000 15 C 4.959677 4.284457 5.741409 5.696867 0.000000 16 C 3.244584 3.738220 4.237718 3.883181 2.254668 17 C 2.791896 2.699723 3.895525 4.307308 2.260410 18 H 5.817659 5.180671 6.745873 6.709076 1.099478 19 H 3.271006 4.422159 4.388536 3.709312 3.221518 20 H 2.356050 2.582136 3.758804 4.565158 3.214986 21 H 5.441914 4.414989 5.916002 5.832986 1.097126 22 O 4.049390 3.150738 4.945797 5.428777 1.426335 23 O 4.582623 4.606109 5.410166 4.884324 1.425270 16 17 18 19 20 16 C 0.000000 17 C 1.380202 0.000000 18 H 3.037944 3.037423 0.000000 19 H 1.080566 2.208609 3.852573 0.000000 20 H 2.212141 1.080338 3.828694 2.694360 0.000000 21 H 2.955826 2.966948 1.801950 3.956655 3.965033 22 O 2.256580 1.389618 2.073647 3.257231 2.093698 23 O 1.388786 2.262974 2.071665 2.096690 3.251125 21 22 23 21 H 0.000000 22 O 2.072279 0.000000 23 O 2.073441 2.301925 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 -0.816784 0.806700 1.426975 2 6 0 -0.768749 -0.602756 1.515626 3 6 0 -1.049727 -1.350316 0.387538 4 6 0 -2.061197 -0.859161 -0.625644 5 6 0 -2.083165 0.693431 -0.748088 6 6 0 -1.126175 1.376838 0.206914 7 1 0 -0.389808 1.413587 2.221669 8 1 0 -0.306398 -1.073459 2.380368 9 1 0 -0.868563 -2.423725 0.405575 10 1 0 -1.877710 -1.328508 -1.600262 11 1 0 -1.881085 1.011616 -1.780116 12 1 0 -1.016785 2.452565 0.077810 13 1 0 -3.096499 1.055980 -0.526736 14 1 0 -3.055405 -1.209315 -0.315040 15 6 0 2.474040 -0.015549 0.359093 16 6 0 0.744813 -0.689597 -0.921126 17 6 0 0.760312 0.690450 -0.934799 18 1 0 3.535901 -0.019758 0.073985 19 1 0 0.383459 -1.347339 -1.698572 20 1 0 0.450706 1.345924 -1.735816 21 1 0 2.374453 -0.018080 1.451687 22 8 0 1.836376 1.140960 -0.179705 23 8 0 1.827065 -1.160925 -0.189480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9196806 1.0072286 0.9404123 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 649.3429480390 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.012898 0.003939 -0.004875 Ang= 1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489922047 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000486212 0.000246735 -0.000192917 2 6 0.000435013 0.000328249 0.000106125 3 6 0.000739989 -0.000380951 0.000620447 4 6 0.000645064 -0.000095835 0.000545015 5 6 0.000209887 -0.000416306 -0.000176686 6 6 0.000094799 -0.000798283 0.000637164 7 1 -0.000014296 -0.000002118 -0.000002900 8 1 -0.000267959 -0.000050382 -0.000099395 9 1 0.000056309 -0.000047433 -0.000133989 10 1 0.000542375 -0.000022770 -0.000530772 11 1 -0.000103436 0.000055373 0.000072030 12 1 0.000249694 -0.000024597 0.000660867 13 1 -0.000041040 -0.000058659 -0.000179316 14 1 -0.000008665 0.000028953 0.000048022 15 6 0.000146086 0.000179449 -0.000466216 16 6 -0.000220376 0.000509064 -0.000364954 17 6 -0.000894310 0.000756272 -0.000775907 18 1 0.000010324 0.000001020 -0.000123299 19 1 -0.000995780 0.000093340 0.000001879 20 1 0.000286248 0.000337890 -0.000209541 21 1 -0.000218626 -0.000026687 -0.000176294 22 8 0.000461678 0.000861523 0.000275678 23 8 -0.001599190 -0.001473849 0.000464960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599190 RMS 0.000466017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383952 RMS 0.000281966 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 --- -0.03833 0.00039 0.00170 0.00230 0.00362 Eigenvalues --- 0.00913 0.01142 0.01369 0.01434 0.01637 Eigenvalues --- 0.01847 0.01990 0.02328 0.02610 0.03060 Eigenvalues --- 0.03312 0.03666 0.03777 0.04009 0.04096 Eigenvalues --- 0.04522 0.04697 0.05209 0.05897 0.06192 Eigenvalues --- 0.06420 0.07326 0.07543 0.07902 0.08785 Eigenvalues --- 0.09334 0.09537 0.09930 0.10965 0.11722 Eigenvalues --- 0.11783 0.12370 0.13398 0.16224 0.17638 Eigenvalues --- 0.22545 0.23503 0.24937 0.25884 0.26945 Eigenvalues --- 0.28427 0.29505 0.30053 0.30385 0.31696 Eigenvalues --- 0.31949 0.32731 0.33884 0.35227 0.35322 Eigenvalues --- 0.35941 0.36045 0.36371 0.37470 0.39162 Eigenvalues --- 0.40843 0.41577 0.43400 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56379 -0.54646 -0.17542 0.14495 0.14289 D14 D17 D11 D83 R22 1 -0.12397 0.12347 -0.12341 0.12303 0.11980 RFO step: Lambda0=3.237761920D-05 Lambda=-6.17029159D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04023285 RMS(Int)= 0.00130676 Iteration 2 RMS(Cart)= 0.00172522 RMS(Int)= 0.00033017 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00033017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67029 -0.00007 0.00000 -0.00116 -0.00103 2.66926 R2 2.61119 -0.00022 0.00000 0.00145 0.00156 2.61276 R3 2.05465 0.00001 0.00000 0.00046 0.00046 2.05510 R4 2.61191 -0.00018 0.00000 0.00318 0.00319 2.61511 R5 2.05547 0.00003 0.00000 -0.00054 -0.00054 2.05493 R6 2.86020 0.00016 0.00000 0.00230 0.00259 2.86279 R7 2.05742 -0.00004 0.00000 0.00028 0.00028 2.05770 R8 4.37892 0.00128 0.00000 -0.03100 -0.03160 4.34731 R9 2.94338 0.00025 0.00000 0.00063 0.00051 2.94389 R10 2.07340 0.00057 0.00000 0.00230 0.00228 2.07568 R11 2.07658 0.00002 0.00000 -0.00040 -0.00040 2.07618 R12 2.86274 0.00023 0.00000 -0.00011 -0.00022 2.86251 R13 2.07626 -0.00007 0.00000 -0.00060 -0.00060 2.07565 R14 2.07636 -0.00007 0.00000 0.00007 0.00007 2.07643 R15 2.05783 -0.00004 0.00000 -0.00015 -0.00015 2.05768 R16 4.36419 0.00138 0.00000 0.02939 0.02952 4.39371 R17 4.27717 0.00082 0.00000 0.12424 0.12440 4.40157 R18 2.07771 0.00003 0.00000 0.00258 0.00258 2.08030 R19 2.07327 -0.00018 0.00000 -0.00013 -0.00013 2.07314 R20 2.69538 -0.00062 0.00000 -0.00388 -0.00391 2.69147 R21 2.69337 -0.00093 0.00000 -0.00762 -0.00769 2.68568 R22 2.60820 -0.00045 0.00000 0.00308 0.00315 2.61135 R23 2.04197 -0.00013 0.00000 0.00104 0.00134 2.04331 R24 2.62443 0.00091 0.00000 0.00637 0.00636 2.63079 R25 2.04154 0.00000 0.00000 0.00037 0.00037 2.04191 R26 2.62600 -0.00024 0.00000 -0.00476 -0.00470 2.62130 A1 2.06527 0.00004 0.00000 0.00522 0.00522 2.07048 A2 2.09157 -0.00003 0.00000 -0.00057 -0.00065 2.09091 A3 2.09784 -0.00002 0.00000 -0.00168 -0.00169 2.09615 A4 2.07301 0.00007 0.00000 -0.00522 -0.00533 2.06769 A5 2.08975 -0.00007 0.00000 0.00094 0.00093 2.09068 A6 2.09581 -0.00002 0.00000 0.00202 0.00203 2.09784 A7 2.10214 0.00000 0.00000 -0.00042 -0.00054 2.10161 A8 2.07819 -0.00005 0.00000 -0.00078 -0.00086 2.07732 A9 1.72064 0.00023 0.00000 -0.00394 -0.00379 1.71685 A10 2.02887 0.00002 0.00000 -0.00370 -0.00349 2.02538 A11 1.61777 0.00004 0.00000 0.02241 0.02193 1.63971 A12 1.73312 -0.00021 0.00000 -0.00613 -0.00603 1.72709 A13 1.96656 -0.00009 0.00000 0.00201 0.00213 1.96869 A14 1.92202 -0.00010 0.00000 -0.00076 -0.00044 1.92158 A15 1.88810 0.00006 0.00000 -0.00132 -0.00150 1.88660 A16 1.93792 0.00012 0.00000 -0.00117 -0.00190 1.93603 A17 1.90402 0.00000 0.00000 0.00102 0.00118 1.90519 A18 1.84011 0.00002 0.00000 0.00011 0.00044 1.84055 A19 1.97275 -0.00006 0.00000 -0.00202 -0.00214 1.97061 A20 1.93898 0.00006 0.00000 -0.00169 -0.00176 1.93722 A21 1.90295 0.00000 0.00000 0.00115 0.00130 1.90425 A22 1.92337 -0.00002 0.00000 0.00007 0.00006 1.92342 A23 1.88257 0.00005 0.00000 0.00279 0.00289 1.88546 A24 1.83724 -0.00003 0.00000 0.00001 -0.00001 1.83723 A25 2.10823 0.00000 0.00000 -0.00133 -0.00128 2.10695 A26 2.08264 -0.00005 0.00000 -0.00275 -0.00279 2.07986 A27 1.70215 0.00014 0.00000 -0.00313 -0.00303 1.69911 A28 2.02013 -0.00001 0.00000 0.00330 0.00331 2.02344 A29 1.64115 -0.00028 0.00000 -0.00789 -0.00839 1.63276 A30 1.72433 0.00028 0.00000 0.01330 0.01362 1.73795 A31 1.78156 0.00014 0.00000 -0.00201 -0.00312 1.77845 A32 1.92399 -0.00005 0.00000 -0.00271 -0.00272 1.92127 A33 1.91444 0.00007 0.00000 0.00016 0.00058 1.91502 A34 1.91295 0.00008 0.00000 0.00438 0.00467 1.91762 A35 1.91503 0.00011 0.00000 -0.00146 -0.00143 1.91360 A36 1.91797 0.00012 0.00000 -0.00077 -0.00061 1.91736 A37 1.87892 -0.00034 0.00000 0.00049 -0.00042 1.87850 A38 1.87485 -0.00037 0.00000 -0.00277 -0.00347 1.87138 A39 1.54458 0.00003 0.00000 0.01436 0.01417 1.55875 A40 1.78156 0.00083 0.00000 0.02435 0.02521 1.80677 A41 2.22089 0.00001 0.00000 -0.00303 -0.00244 2.21845 A42 1.91326 -0.00042 0.00000 -0.01030 -0.01080 1.90246 A43 2.01868 0.00022 0.00000 -0.00490 -0.00549 2.01318 A44 1.85783 0.00031 0.00000 0.00653 0.00571 1.86354 A45 1.52290 -0.00026 0.00000 0.00446 0.00477 1.52767 A46 1.84165 0.00013 0.00000 -0.02403 -0.02344 1.81821 A47 2.22785 0.00005 0.00000 -0.00453 -0.00437 2.22349 A48 1.90442 -0.00021 0.00000 0.00563 0.00544 1.90986 A49 2.01319 0.00009 0.00000 0.00438 0.00440 2.01760 A50 1.87315 0.00004 0.00000 -0.05388 -0.05416 1.81899 A51 1.86354 0.00064 0.00000 0.00341 0.00238 1.86592 A52 1.85853 0.00035 0.00000 0.01041 0.00922 1.86775 D1 -0.01501 0.00000 0.00000 0.01525 0.01539 0.00038 D2 2.89032 -0.00011 0.00000 0.00487 0.00478 2.89510 D3 -2.90293 0.00007 0.00000 0.00249 0.00272 -2.90020 D4 0.00240 -0.00005 0.00000 -0.00789 -0.00788 -0.00548 D5 0.58140 0.00004 0.00000 -0.00565 -0.00563 0.57576 D6 -2.97605 -0.00012 0.00000 -0.00702 -0.00694 -2.98299 D7 -1.15138 0.00028 0.00000 0.00598 0.00649 -1.14489 D8 -2.81481 -0.00003 0.00000 0.00734 0.00723 -2.80758 D9 -0.08908 -0.00018 0.00000 0.00596 0.00593 -0.08314 D10 1.73560 0.00022 0.00000 0.01897 0.01935 1.75495 D11 -0.57950 -0.00009 0.00000 -0.01014 -0.01015 -0.58964 D12 2.98078 -0.00002 0.00000 0.00391 0.00362 2.98440 D13 1.13562 0.00010 0.00000 0.01386 0.01337 1.14899 D14 2.79921 0.00003 0.00000 0.00043 0.00066 2.79987 D15 0.07630 0.00010 0.00000 0.01448 0.01443 0.09073 D16 -1.76886 0.00022 0.00000 0.02444 0.02418 -1.74468 D17 0.57528 0.00007 0.00000 -0.00340 -0.00345 0.57182 D18 2.74941 0.00008 0.00000 -0.00404 -0.00471 2.74470 D19 -1.53108 0.00009 0.00000 -0.00504 -0.00525 -1.53633 D20 -2.97367 -0.00002 0.00000 -0.01642 -0.01625 -2.98992 D21 -0.79954 0.00000 0.00000 -0.01706 -0.01751 -0.81705 D22 1.20315 0.00000 0.00000 -0.01806 -0.01804 1.18511 D23 -1.19788 -0.00023 0.00000 -0.01237 -0.01234 -1.21022 D24 0.97625 -0.00021 0.00000 -0.01301 -0.01359 0.96266 D25 2.97894 -0.00021 0.00000 -0.01401 -0.01413 2.96481 D26 -0.90911 -0.00009 0.00000 -0.06095 -0.06077 -0.96988 D27 3.12642 -0.00004 0.00000 -0.06258 -0.06283 3.06359 D28 1.10292 -0.00034 0.00000 -0.06261 -0.06287 1.04005 D29 1.20866 -0.00005 0.00000 -0.05736 -0.05731 1.15134 D30 -1.03900 0.00000 0.00000 -0.05899 -0.05937 -1.09837 D31 -3.06250 -0.00030 0.00000 -0.05902 -0.05941 -3.12192 D32 -3.02989 -0.00005 0.00000 -0.05731 -0.05716 -3.08705 D33 1.00564 0.00001 0.00000 -0.05894 -0.05922 0.94642 D34 -1.01787 -0.00029 0.00000 -0.05897 -0.05926 -1.07713 D35 -0.03661 -0.00006 0.00000 0.01239 0.01253 -0.02408 D36 2.13603 -0.00009 0.00000 0.00963 0.00961 2.14564 D37 -2.13010 -0.00009 0.00000 0.00937 0.00937 -2.12073 D38 -2.20200 0.00005 0.00000 0.01278 0.01297 -2.18902 D39 -0.02936 0.00002 0.00000 0.01002 0.01005 -0.01930 D40 1.98770 0.00003 0.00000 0.00976 0.00981 1.99751 D41 2.06061 -0.00005 0.00000 0.01271 0.01282 2.07343 D42 -2.04994 -0.00007 0.00000 0.00995 0.00990 -2.04003 D43 -0.03288 -0.00007 0.00000 0.00969 0.00966 -0.02322 D44 -0.68125 0.00002 0.00000 0.04725 0.04697 -0.63428 D45 1.50927 -0.00009 0.00000 0.04844 0.04802 1.55729 D46 -2.71418 -0.00001 0.00000 0.04911 0.04870 -2.66548 D47 -0.52488 0.00003 0.00000 -0.00755 -0.00769 -0.53257 D48 3.01845 0.00019 0.00000 -0.00489 -0.00509 3.01336 D49 1.24202 0.00002 0.00000 -0.01640 -0.01669 1.22532 D50 -2.70601 0.00001 0.00000 -0.00387 -0.00382 -2.70983 D51 0.83732 0.00017 0.00000 -0.00121 -0.00122 0.83610 D52 -0.93911 0.00000 0.00000 -0.01272 -0.01282 -0.95193 D53 1.58025 0.00002 0.00000 -0.00546 -0.00543 1.57482 D54 -1.15961 0.00018 0.00000 -0.00280 -0.00283 -1.16244 D55 -2.93604 0.00001 0.00000 -0.01431 -0.01443 -2.95047 D56 1.07076 -0.00032 0.00000 -0.05589 -0.05614 1.01463 D57 -2.96851 -0.00031 0.00000 -0.05803 -0.05809 -3.02660 D58 -0.95155 -0.00028 0.00000 -0.05412 -0.05402 -1.00557 D59 -1.05506 -0.00030 0.00000 -0.05245 -0.05272 -1.10778 D60 1.18885 -0.00028 0.00000 -0.05459 -0.05467 1.13418 D61 -3.07738 -0.00025 0.00000 -0.05067 -0.05061 -3.12798 D62 -3.09434 -0.00027 0.00000 -0.05627 -0.05644 3.13241 D63 -0.85043 -0.00025 0.00000 -0.05841 -0.05839 -0.90882 D64 1.16653 -0.00022 0.00000 -0.05449 -0.05433 1.11221 D65 -0.24401 -0.00003 0.00000 -0.06599 -0.06520 -0.30922 D66 2.17010 -0.00024 0.00000 -0.06861 -0.06872 2.10138 D67 -1.99713 -0.00019 0.00000 -0.07279 -0.07262 -2.06975 D68 0.08968 -0.00018 0.00000 -0.07426 -0.07442 0.01526 D69 -2.18705 0.00018 0.00000 0.07980 0.08011 -2.10694 D70 1.97925 0.00011 0.00000 0.08084 0.08088 2.06013 D71 -0.10568 0.00011 0.00000 0.08275 0.08321 -0.02247 D72 -0.08462 0.00024 0.00000 0.05955 0.05967 -0.02495 D73 -1.82083 0.00030 0.00000 0.05011 0.05047 -1.77036 D74 1.89503 0.00044 0.00000 0.03766 0.03794 1.93297 D75 1.69170 -0.00003 0.00000 0.07508 0.07462 1.76632 D76 -0.04451 0.00003 0.00000 0.06564 0.06542 0.02091 D77 -2.61184 0.00017 0.00000 0.05319 0.05289 -2.55894 D78 -2.00728 -0.00035 0.00000 0.03749 0.03723 -1.97005 D79 2.53969 -0.00028 0.00000 0.02805 0.02803 2.56772 D80 -0.02763 -0.00014 0.00000 0.01560 0.01550 -0.01213 D81 0.59925 -0.00010 0.00000 0.03288 0.03175 0.63100 D82 -1.33585 0.00035 0.00000 0.02568 0.02545 -1.31040 D83 2.39143 0.00085 0.00000 0.06655 0.06615 2.45758 D84 -1.90091 0.00022 0.00000 -0.06586 -0.06536 -1.96626 D85 0.08284 0.00004 0.00000 -0.06125 -0.06146 0.02138 D86 2.73837 -0.00028 0.00000 -0.09308 -0.09261 2.64576 D87 1.95082 0.00053 0.00000 0.03511 0.03445 1.98528 D88 -0.03937 0.00021 0.00000 0.03709 0.03720 -0.00217 D89 -2.68493 0.00033 0.00000 0.02970 0.02959 -2.65533 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.200424 0.001800 NO RMS Displacement 0.040197 0.001200 NO Predicted change in Energy=-3.487698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012945 -0.547776 0.061311 2 6 0 0.036227 0.864081 0.025221 3 6 0 0.417907 1.487733 -1.149696 4 6 0 1.463273 0.858307 -2.047485 5 6 0 1.424163 -0.698798 -2.019923 6 6 0 0.372377 -1.245581 -1.076886 7 1 0 -0.490104 -1.059315 0.878598 8 1 0 -0.453436 1.432731 0.812215 9 1 0 0.298649 2.566459 -1.238054 10 1 0 1.356055 1.235332 -3.073565 11 1 0 1.277633 -1.106693 -3.029185 12 1 0 0.216475 -2.322718 -1.110374 13 1 0 2.402872 -1.077428 -1.694142 14 1 0 2.451949 1.200169 -1.711751 15 6 0 -3.201936 0.237460 -1.318300 16 6 0 -1.345259 0.823237 -2.469539 17 6 0 -1.396648 -0.556757 -2.419251 18 1 0 -4.217278 0.250130 -1.743485 19 1 0 -0.956154 1.432690 -3.273481 20 1 0 -1.041684 -1.254252 -3.164270 21 1 0 -3.251564 0.281459 -0.223247 22 8 0 -2.527610 -0.951143 -1.719594 23 8 0 -2.457394 1.342515 -1.812582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412510 0.000000 3 C 2.402879 1.383854 0.000000 4 C 2.920195 2.516467 1.514924 0.000000 5 C 2.519103 2.924307 2.559446 1.557840 0.000000 6 C 1.382611 2.403812 2.734663 2.560949 1.514776 7 H 1.087515 2.169039 3.380224 4.006858 3.492250 8 H 2.168819 1.087424 2.147407 3.490218 4.011209 9 H 3.386508 2.136076 1.088889 2.220206 3.541187 10 H 3.848489 3.388547 2.155250 1.098401 2.203556 11 H 3.385703 3.841150 3.317025 2.204409 1.098389 12 H 2.136513 3.387883 3.815974 3.542824 2.218762 13 H 3.012291 3.510936 3.288854 2.180542 1.098802 14 H 3.485370 2.994285 2.129772 1.098666 2.181144 15 C 3.585440 3.561376 3.833389 4.762493 4.771755 16 C 3.182703 2.852017 2.300499 2.840284 3.191934 17 C 2.853106 3.169756 3.014020 3.212439 2.852474 18 H 4.667839 4.647317 4.834168 5.721098 5.727367 19 H 3.997779 3.491357 2.530126 2.772474 3.432282 20 H 3.466370 3.977698 3.702350 3.461925 2.774610 21 H 3.380181 3.348246 3.972206 5.088250 5.104054 22 O 3.128697 3.593421 3.866390 4.394175 3.971194 23 O 3.631425 3.134416 2.954295 3.957432 4.390493 6 7 8 9 10 6 C 0.000000 7 H 2.145340 0.000000 8 H 3.379944 2.493200 0.000000 9 H 3.816158 4.271837 2.460604 0.000000 10 H 3.333058 4.928823 4.290980 2.501821 0.000000 11 H 2.156444 4.289277 4.919515 4.202214 2.343757 12 H 1.088876 2.459969 4.271829 4.891534 4.220483 13 H 2.128894 3.871514 4.554252 4.232456 2.889202 14 H 3.272517 4.524472 3.855613 2.593808 1.748359 15 C 3.877293 3.723174 3.677230 4.205328 4.985177 16 C 3.028162 3.935139 3.454959 2.694033 2.798529 17 C 2.325053 3.456905 3.910254 3.744829 3.349191 18 H 4.873031 4.741497 4.700708 5.100435 5.813929 19 H 3.709873 4.864879 4.116508 2.646304 2.329211 20 H 2.521273 4.084975 4.835116 4.483819 3.457659 21 H 4.024115 3.261503 3.197989 4.342243 5.501303 22 O 2.984911 3.303595 4.049088 4.537967 4.657978 23 O 3.904752 4.108706 3.303566 3.069836 4.017954 11 12 13 14 15 11 H 0.000000 12 H 2.507311 0.000000 13 H 1.746241 2.582995 0.000000 14 H 2.904524 4.215416 2.278193 0.000000 15 C 4.980001 4.275895 5.769234 5.748742 0.000000 16 C 3.304148 3.766082 4.273435 3.890387 2.261800 17 C 2.797539 2.726525 3.902977 4.289411 2.258747 18 H 5.804139 5.165127 6.752127 6.736629 1.100846 19 H 3.390863 4.489675 4.480854 3.756093 3.208558 20 H 2.327929 2.634971 3.749334 4.509930 3.209283 21 H 5.505804 4.426740 5.998562 5.965714 1.097059 22 O 4.027294 3.127678 4.932165 5.424409 1.424264 23 O 4.629164 4.590926 5.430684 4.912441 1.421199 16 17 18 19 20 16 C 0.000000 17 C 1.381866 0.000000 18 H 3.017300 3.010594 0.000000 19 H 1.081276 2.209445 3.791340 0.000000 20 H 2.211508 1.080533 3.790275 2.690520 0.000000 21 H 2.995556 2.994287 1.801307 3.987251 3.986426 22 O 2.260265 1.387132 2.073307 3.250645 2.094502 23 O 1.392152 2.258420 2.072504 2.096682 3.251844 21 22 23 21 H 0.000000 22 O 2.069413 0.000000 23 O 2.069428 2.296615 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 -0.813525 0.744471 1.455222 2 6 0 -0.789424 -0.667407 1.489917 3 6 0 -1.072097 -1.360799 0.326149 4 6 0 -2.074947 -0.813130 -0.668509 5 6 0 -2.087317 0.743871 -0.718102 6 6 0 -1.118497 1.372716 0.261942 7 1 0 -0.382467 1.312722 2.276178 8 1 0 -0.335333 -1.179338 2.335031 9 1 0 -0.912968 -2.437704 0.300964 10 1 0 -1.887795 -1.235899 -1.664865 11 1 0 -1.887052 1.106801 -1.735271 12 1 0 -0.995063 2.451734 0.183613 13 1 0 -3.097072 1.103390 -0.476225 14 1 0 -3.072381 -1.172659 -0.380530 15 6 0 2.509330 0.006040 0.328842 16 6 0 0.752893 -0.700171 -0.908871 17 6 0 0.756892 0.681584 -0.925965 18 1 0 3.550585 0.008239 -0.028431 19 1 0 0.437696 -1.361504 -1.704136 20 1 0 0.430243 1.328908 -1.727103 21 1 0 2.487407 0.017428 1.425624 22 8 0 1.825706 1.149182 -0.175549 23 8 0 1.834839 -1.147327 -0.155526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9283694 1.0002655 0.9329664 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 648.6240766294 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013872 -0.000010 0.000988 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490251723 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 0.000440785 0.000104401 -0.000155426 2 6 0.000261518 -0.000110664 -0.000612253 3 6 -0.000070190 -0.000027681 0.000753531 4 6 -0.000400755 0.000043059 -0.000325092 5 6 0.000014697 -0.000137198 0.000026414 6 6 -0.000016599 0.000392218 0.000385606 7 1 -0.000137433 0.000056174 -0.000102539 8 1 -0.000070394 0.000010540 -0.000065655 9 1 0.000176558 -0.000025821 0.000050396 10 1 0.000365606 -0.000073783 0.000108762 11 1 -0.000003680 -0.000043094 -0.000024720 12 1 -0.000030308 0.000026826 0.000153975 13 1 -0.000004907 -0.000009733 -0.000025199 14 1 -0.000051255 0.000068264 0.000023682 15 6 -0.000114434 -0.000403654 0.000618096 16 6 -0.001806370 -0.000505965 0.000441392 17 6 0.000537448 0.000008375 -0.001245185 18 1 0.000005897 0.000056151 -0.000292642 19 1 0.000295739 -0.000200011 0.000400564 20 1 -0.000034166 0.000117312 -0.000083762 21 1 -0.000156315 -0.000001723 -0.000260179 22 8 0.000021647 -0.000303417 0.000477788 23 8 0.000776909 0.000959423 -0.000247553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806370 RMS 0.000392336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678769 RMS 0.000134375 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03816 0.00018 0.00139 0.00287 0.00352 Eigenvalues --- 0.00912 0.01136 0.01368 0.01436 0.01637 Eigenvalues --- 0.01851 0.01993 0.02319 0.02602 0.03059 Eigenvalues --- 0.03311 0.03666 0.03773 0.04007 0.04093 Eigenvalues --- 0.04523 0.04693 0.05208 0.05895 0.06186 Eigenvalues --- 0.06417 0.07326 0.07543 0.07902 0.08774 Eigenvalues --- 0.09333 0.09532 0.09924 0.10962 0.11714 Eigenvalues --- 0.11790 0.12362 0.13393 0.16218 0.17640 Eigenvalues --- 0.22530 0.23476 0.24937 0.25854 0.26944 Eigenvalues --- 0.28413 0.29452 0.30050 0.30384 0.31695 Eigenvalues --- 0.31925 0.32732 0.33882 0.35227 0.35322 Eigenvalues --- 0.35941 0.36045 0.36352 0.37452 0.39162 Eigenvalues --- 0.40836 0.41553 0.43389 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56627 -0.54501 -0.17755 0.14433 0.13925 D14 D17 D11 D83 R22 1 -0.12424 0.12414 -0.12313 0.12089 0.11953 RFO step: Lambda0=6.931886719D-06 Lambda=-2.49057708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05320372 RMS(Int)= 0.00222263 Iteration 2 RMS(Cart)= 0.00287991 RMS(Int)= 0.00067314 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00067312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.00023 0.00000 -0.00272 -0.00240 2.66686 R2 2.61276 -0.00034 0.00000 0.00475 0.00507 2.61783 R3 2.05510 -0.00004 0.00000 -0.00067 -0.00067 2.05443 R4 2.61511 -0.00068 0.00000 -0.00355 -0.00355 2.61155 R5 2.05493 -0.00001 0.00000 0.00001 0.00001 2.05494 R6 2.86279 -0.00002 0.00000 -0.00141 -0.00151 2.86128 R7 2.05770 -0.00005 0.00000 0.00018 0.00018 2.05788 R8 4.34731 0.00020 0.00000 0.05902 0.05857 4.40588 R9 2.94389 -0.00008 0.00000 -0.00110 -0.00121 2.94268 R10 2.07568 -0.00019 0.00000 0.00068 0.00080 2.07648 R11 2.07618 -0.00002 0.00000 0.00072 0.00072 2.07690 R12 2.86251 -0.00015 0.00000 0.00184 0.00190 2.86441 R13 2.07565 0.00004 0.00000 -0.00076 -0.00076 2.07490 R14 2.07643 -0.00001 0.00000 -0.00042 -0.00042 2.07601 R15 2.05768 -0.00003 0.00000 0.00032 0.00032 2.05800 R16 4.39371 0.00021 0.00000 -0.09702 -0.09697 4.29674 R17 4.40157 0.00013 0.00000 -0.01058 -0.01041 4.39116 R18 2.08030 0.00011 0.00000 0.00395 0.00395 2.08425 R19 2.07314 -0.00025 0.00000 -0.00220 -0.00220 2.07094 R20 2.69147 0.00014 0.00000 -0.00596 -0.00578 2.68569 R21 2.68568 0.00053 0.00000 0.00905 0.00876 2.69444 R22 2.61135 -0.00010 0.00000 0.00278 0.00262 2.61397 R23 2.04331 -0.00021 0.00000 -0.00113 -0.00109 2.04223 R24 2.63079 -0.00035 0.00000 -0.01467 -0.01497 2.61581 R25 2.04191 -0.00003 0.00000 0.00166 0.00166 2.04357 R26 2.62130 0.00029 0.00000 0.01002 0.01037 2.63167 A1 2.07048 0.00003 0.00000 -0.00615 -0.00619 2.06429 A2 2.09091 -0.00003 0.00000 0.00177 0.00177 2.09268 A3 2.09615 -0.00001 0.00000 0.00381 0.00384 2.09999 A4 2.06769 0.00009 0.00000 0.00392 0.00354 2.07123 A5 2.09068 0.00000 0.00000 0.00016 0.00032 2.09100 A6 2.09784 -0.00009 0.00000 -0.00291 -0.00274 2.09511 A7 2.10161 0.00001 0.00000 0.01347 0.01292 2.11453 A8 2.07732 0.00006 0.00000 -0.00062 -0.00049 2.07683 A9 1.71685 -0.00004 0.00000 -0.02886 -0.02857 1.68829 A10 2.02538 -0.00008 0.00000 -0.00291 -0.00275 2.02263 A11 1.63971 0.00001 0.00000 -0.00824 -0.00873 1.63097 A12 1.72709 0.00004 0.00000 0.01450 0.01475 1.74184 A13 1.96869 -0.00001 0.00000 0.00034 -0.00055 1.96814 A14 1.92158 0.00010 0.00000 0.00269 0.00275 1.92433 A15 1.88660 -0.00007 0.00000 0.00216 0.00239 1.88900 A16 1.93603 0.00000 0.00000 0.00206 0.00237 1.93839 A17 1.90519 0.00001 0.00000 -0.00155 -0.00120 1.90400 A18 1.84055 -0.00003 0.00000 -0.00618 -0.00620 1.83435 A19 1.97061 -0.00010 0.00000 -0.00162 -0.00298 1.96763 A20 1.93722 0.00008 0.00000 -0.00102 -0.00066 1.93656 A21 1.90425 0.00001 0.00000 0.00105 0.00150 1.90574 A22 1.92342 0.00002 0.00000 0.00379 0.00419 1.92762 A23 1.88546 0.00003 0.00000 -0.00474 -0.00430 1.88116 A24 1.83723 -0.00003 0.00000 0.00269 0.00249 1.83972 A25 2.10695 0.00001 0.00000 -0.00951 -0.01023 2.09671 A26 2.07986 0.00001 0.00000 -0.00560 -0.00589 2.07397 A27 1.69911 0.00004 0.00000 0.01752 0.01772 1.71684 A28 2.02344 -0.00004 0.00000 -0.00292 -0.00303 2.02040 A29 1.63276 0.00004 0.00000 0.02407 0.02371 1.65647 A30 1.73795 -0.00005 0.00000 0.00282 0.00312 1.74107 A31 1.77845 -0.00012 0.00000 0.01689 0.01586 1.79431 A32 1.92127 0.00005 0.00000 0.00116 0.00110 1.92238 A33 1.91502 -0.00004 0.00000 0.00170 0.00250 1.91751 A34 1.91762 -0.00014 0.00000 0.00107 0.00178 1.91940 A35 1.91360 0.00005 0.00000 0.00425 0.00495 1.91855 A36 1.91736 0.00003 0.00000 -0.00929 -0.00850 1.90886 A37 1.87850 0.00006 0.00000 0.00111 -0.00191 1.87658 A38 1.87138 0.00004 0.00000 -0.02061 -0.02126 1.85013 A39 1.55875 -0.00014 0.00000 -0.02879 -0.02897 1.52978 A40 1.80677 -0.00011 0.00000 -0.00218 -0.00108 1.80569 A41 2.21845 -0.00016 0.00000 0.00235 0.00185 2.22030 A42 1.90246 0.00039 0.00000 0.00800 0.00645 1.90891 A43 2.01318 -0.00013 0.00000 0.02102 0.02144 2.03463 A44 1.86354 -0.00015 0.00000 0.02224 0.02115 1.88468 A45 1.52767 0.00013 0.00000 0.04354 0.04407 1.57174 A46 1.81821 -0.00004 0.00000 -0.03112 -0.02975 1.78846 A47 2.22349 0.00011 0.00000 -0.01507 -0.01571 2.20778 A48 1.90986 -0.00008 0.00000 -0.00651 -0.00741 1.90245 A49 2.01760 0.00001 0.00000 -0.00030 0.00010 2.01770 A50 1.81899 0.00019 0.00000 -0.00670 -0.00795 1.81104 A51 1.86592 -0.00013 0.00000 0.00117 -0.00200 1.86392 A52 1.86775 -0.00024 0.00000 0.00002 -0.00462 1.86312 D1 0.00038 0.00000 0.00000 0.00002 0.00004 0.00042 D2 2.89510 -0.00002 0.00000 0.00487 0.00480 2.89990 D3 -2.90020 0.00005 0.00000 0.00211 0.00220 -2.89800 D4 -0.00548 0.00003 0.00000 0.00697 0.00697 0.00149 D5 0.57576 0.00002 0.00000 0.02599 0.02577 0.60154 D6 -2.98299 -0.00002 0.00000 -0.02376 -0.02365 -3.00664 D7 -1.14489 -0.00005 0.00000 -0.01128 -0.01083 -1.15572 D8 -2.80758 -0.00003 0.00000 0.02359 0.02329 -2.78429 D9 -0.08314 -0.00008 0.00000 -0.02615 -0.02613 -0.10927 D10 1.75495 -0.00011 0.00000 -0.01368 -0.01331 1.74164 D11 -0.58964 0.00004 0.00000 0.02177 0.02207 -0.56757 D12 2.98440 0.00007 0.00000 -0.00332 -0.00336 2.98104 D13 1.14899 0.00003 0.00000 -0.00255 -0.00317 1.14582 D14 2.79987 0.00005 0.00000 0.01644 0.01684 2.81671 D15 0.09073 0.00008 0.00000 -0.00865 -0.00859 0.08214 D16 -1.74468 0.00004 0.00000 -0.00789 -0.00840 -1.75308 D17 0.57182 -0.00008 0.00000 -0.07093 -0.07109 0.50074 D18 2.74470 -0.00001 0.00000 -0.06594 -0.06628 2.67842 D19 -1.53633 -0.00004 0.00000 -0.07068 -0.07088 -1.60721 D20 -2.98992 -0.00008 0.00000 -0.04617 -0.04602 -3.03594 D21 -0.81705 -0.00001 0.00000 -0.04117 -0.04121 -0.85826 D22 1.18511 -0.00004 0.00000 -0.04591 -0.04581 1.13930 D23 -1.21022 -0.00004 0.00000 -0.03457 -0.03437 -1.24459 D24 0.96266 0.00003 0.00000 -0.02958 -0.02957 0.93309 D25 2.96481 0.00000 0.00000 -0.03432 -0.03416 2.93065 D26 -0.96988 -0.00014 0.00000 -0.06075 -0.05996 -1.02984 D27 3.06359 0.00008 0.00000 -0.04725 -0.04716 3.01643 D28 1.04005 0.00027 0.00000 -0.06123 -0.06182 0.97823 D29 1.15134 -0.00013 0.00000 -0.05365 -0.05298 1.09836 D30 -1.09837 0.00009 0.00000 -0.04015 -0.04018 -1.13855 D31 -3.12192 0.00027 0.00000 -0.05413 -0.05485 3.10642 D32 -3.08705 -0.00020 0.00000 -0.05609 -0.05539 3.14074 D33 0.94642 0.00002 0.00000 -0.04259 -0.04259 0.90382 D34 -1.07713 0.00020 0.00000 -0.05657 -0.05726 -1.13439 D35 -0.02408 0.00006 0.00000 0.09067 0.09068 0.06660 D36 2.14564 0.00006 0.00000 0.09367 0.09346 2.23910 D37 -2.12073 0.00008 0.00000 0.09698 0.09699 -2.02374 D38 -2.18902 -0.00007 0.00000 0.08529 0.08564 -2.10338 D39 -0.01930 -0.00006 0.00000 0.08830 0.08842 0.06912 D40 1.99751 -0.00005 0.00000 0.09161 0.09195 2.08946 D41 2.07343 -0.00003 0.00000 0.09254 0.09252 2.16595 D42 -2.04003 -0.00003 0.00000 0.09554 0.09530 -1.94473 D43 -0.02322 -0.00001 0.00000 0.09885 0.09883 0.07561 D44 -0.63428 -0.00002 0.00000 0.03792 0.03800 -0.59628 D45 1.55729 0.00004 0.00000 0.04182 0.04104 1.59833 D46 -2.66548 0.00003 0.00000 0.03745 0.03724 -2.62824 D47 -0.53257 0.00001 0.00000 -0.07495 -0.07491 -0.60748 D48 3.01336 0.00004 0.00000 -0.02618 -0.02635 2.98700 D49 1.22532 0.00008 0.00000 -0.04117 -0.04149 1.18383 D50 -2.70983 -0.00003 0.00000 -0.07533 -0.07505 -2.78488 D51 0.83610 0.00000 0.00000 -0.02656 -0.02650 0.80961 D52 -0.95193 0.00005 0.00000 -0.04155 -0.04163 -0.99357 D53 1.57482 -0.00003 0.00000 -0.07790 -0.07782 1.49700 D54 -1.16244 0.00001 0.00000 -0.02913 -0.02927 -1.19171 D55 -2.95047 0.00005 0.00000 -0.04412 -0.04440 -2.99488 D56 1.01463 -0.00023 0.00000 -0.05208 -0.05289 0.96174 D57 -3.02660 -0.00010 0.00000 -0.04870 -0.04810 -3.07470 D58 -1.00557 -0.00006 0.00000 -0.04001 -0.03958 -1.04515 D59 -1.10778 -0.00026 0.00000 -0.04962 -0.05036 -1.15814 D60 1.13418 -0.00013 0.00000 -0.04623 -0.04558 1.08860 D61 -3.12798 -0.00008 0.00000 -0.03754 -0.03705 3.11815 D62 3.13241 -0.00022 0.00000 -0.05238 -0.05321 3.07920 D63 -0.90882 -0.00009 0.00000 -0.04900 -0.04842 -0.95724 D64 1.11221 -0.00005 0.00000 -0.04031 -0.03990 1.07231 D65 -0.30922 -0.00004 0.00000 -0.08766 -0.08818 -0.39739 D66 2.10138 -0.00028 0.00000 -0.12697 -0.12737 1.97401 D67 -2.06975 -0.00021 0.00000 -0.12177 -0.12124 -2.19099 D68 0.01526 -0.00011 0.00000 -0.12988 -0.12980 -0.11454 D69 -2.10694 0.00017 0.00000 0.15306 0.15358 -1.95336 D70 2.06013 0.00018 0.00000 0.15690 0.15651 2.21664 D71 -0.02247 0.00007 0.00000 0.15639 0.15646 0.13399 D72 -0.02495 0.00017 0.00000 0.06349 0.06349 0.03854 D73 -1.77036 0.00007 0.00000 -0.00639 -0.00572 -1.77608 D74 1.93297 0.00000 0.00000 0.03555 0.03599 1.96896 D75 1.76632 -0.00007 0.00000 0.00850 0.00802 1.77434 D76 0.02091 -0.00016 0.00000 -0.06138 -0.06118 -0.04028 D77 -2.55894 -0.00023 0.00000 -0.01944 -0.01948 -2.57843 D78 -1.97005 0.00009 0.00000 0.07240 0.07219 -1.89785 D79 2.56772 -0.00001 0.00000 0.00253 0.00299 2.57071 D80 -0.01213 -0.00007 0.00000 0.04447 0.04469 0.03256 D81 0.63100 -0.00002 0.00000 0.04097 0.04025 0.67125 D82 -1.31040 0.00009 0.00000 0.09002 0.09005 -1.22035 D83 2.45758 -0.00022 0.00000 0.02688 0.02675 2.48433 D84 -1.96626 -0.00016 0.00000 -0.10355 -0.10267 -2.06893 D85 0.02138 0.00000 0.00000 -0.12470 -0.12468 -0.10330 D86 2.64576 0.00010 0.00000 -0.07562 -0.07493 2.57083 D87 1.98528 -0.00012 0.00000 0.06122 0.06079 2.04606 D88 -0.00217 0.00011 0.00000 0.05404 0.05431 0.05214 D89 -2.65533 0.00001 0.00000 0.09550 0.09628 -2.55905 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.274726 0.001800 NO RMS Displacement 0.053035 0.001200 NO Predicted change in Energy=-1.712258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009231 -0.527571 0.060608 2 6 0 0.077220 0.881622 0.026588 3 6 0 0.468871 1.498452 -1.146435 4 6 0 1.464579 0.844226 -2.080849 5 6 0 1.427177 -0.710835 -2.008383 6 6 0 0.340033 -1.228427 -1.087615 7 1 0 -0.505009 -1.025766 0.878698 8 1 0 -0.384264 1.464350 0.820288 9 1 0 0.379141 2.580567 -1.229237 10 1 0 1.307906 1.195460 -3.110173 11 1 0 1.321852 -1.148220 -3.009971 12 1 0 0.169873 -2.303779 -1.113835 13 1 0 2.390745 -1.077972 -1.629410 14 1 0 2.471004 1.192624 -1.809501 15 6 0 -3.229496 0.188213 -1.331860 16 6 0 -1.370074 0.848852 -2.423994 17 6 0 -1.377902 -0.534256 -2.405460 18 1 0 -4.194552 0.205114 -1.865574 19 1 0 -0.994948 1.489881 -3.209027 20 1 0 -1.038248 -1.190027 -3.195426 21 1 0 -3.396943 0.197419 -0.248873 22 8 0 -2.495078 -0.971959 -1.698550 23 8 0 -2.449664 1.323875 -1.699474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411243 0.000000 3 C 2.402705 1.381974 0.000000 4 C 2.930137 2.523382 1.514126 0.000000 5 C 2.514931 2.915374 2.557782 1.557197 0.000000 6 C 1.385296 2.400588 2.730554 2.558712 1.515783 7 H 1.087158 2.168689 3.379539 4.016848 3.488232 8 H 2.167880 1.087429 2.144063 3.495623 4.001766 9 H 3.385418 2.134167 1.088982 2.217724 3.541013 10 H 3.835263 3.384132 2.156861 1.098826 2.205023 11 H 3.396562 3.858764 3.347419 2.203061 1.097988 12 H 2.135424 3.384661 3.814108 3.538547 2.217770 13 H 2.971651 3.454668 3.250357 2.180923 1.098579 14 H 3.537896 3.032845 2.131133 1.099046 2.179974 15 C 3.597313 3.641506 3.927979 4.798508 4.790675 16 C 3.157573 2.846240 2.331491 2.855351 3.229546 17 C 2.829430 3.168115 3.021195 3.175734 2.838542 18 H 4.681752 4.720803 4.892586 5.699173 5.697648 19 H 3.971020 3.462474 2.529254 2.781893 3.485884 20 H 3.483937 3.989659 3.701039 3.412420 2.777952 21 H 3.496200 3.551595 4.176460 5.235351 5.214684 22 O 3.092520 3.609513 3.897788 4.373050 3.943129 23 O 3.545688 3.091928 2.975596 3.961920 4.389232 6 7 8 9 10 6 C 0.000000 7 H 2.149780 0.000000 8 H 3.378720 2.493727 0.000000 9 H 3.811826 4.269749 2.455460 0.000000 10 H 3.301930 4.912392 4.287688 2.513771 0.000000 11 H 2.160059 4.298158 4.940369 4.238346 2.345863 12 H 1.089048 2.461498 4.271616 4.890189 4.186306 13 H 2.126405 3.831282 4.490557 4.194234 2.921248 14 H 3.305094 4.583048 3.891297 2.576622 1.744864 15 C 3.848124 3.712565 3.788880 4.330837 4.976440 16 C 3.004240 3.894907 3.446161 2.736062 2.786136 17 C 2.273739 3.433543 3.922652 3.764682 3.271407 18 H 4.818996 4.760128 4.828854 5.192916 5.727727 19 H 3.697534 4.824730 4.075410 2.645238 2.323702 20 H 2.518730 4.112154 4.857919 4.482441 3.346977 21 H 4.086749 3.336297 3.438670 4.571578 5.596314 22 O 2.911507 3.256605 4.090927 4.593673 4.599247 23 O 3.830277 3.993678 3.261105 3.130900 4.015706 11 12 13 14 15 11 H 0.000000 12 H 2.501541 0.000000 13 H 1.747403 2.588570 0.000000 14 H 2.870754 4.243112 2.279140 0.000000 15 C 5.031588 4.220576 5.768784 5.807985 0.000000 16 C 3.402666 3.745268 4.299741 3.905081 2.255361 17 C 2.833913 2.682371 3.885947 4.260442 2.258977 18 H 5.794125 5.089976 6.713287 6.738543 1.102937 19 H 3.516642 4.487594 4.533429 3.749648 3.195513 20 H 2.367745 2.651985 3.771334 4.462361 3.189670 21 H 5.630403 4.441433 6.085215 6.152951 1.095894 22 O 4.039784 3.036050 4.887463 5.418460 1.421207 23 O 4.696061 4.512740 5.404011 4.923648 1.425836 16 17 18 19 20 16 C 0.000000 17 C 1.383255 0.000000 18 H 2.950239 2.961699 0.000000 19 H 1.080701 2.211223 3.700400 0.000000 20 H 2.205050 1.081409 3.698267 2.680293 0.000000 21 H 3.043635 3.043476 1.802765 4.025239 4.021272 22 O 2.259924 1.392619 2.074032 3.254625 2.100130 23 O 1.384229 2.258261 2.079388 2.102975 3.248026 21 22 23 21 H 0.000000 22 O 2.069388 0.000000 23 O 2.066515 2.296283 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 -0.775100 0.659036 1.488969 2 6 0 -0.818978 -0.750962 1.449149 3 6 0 -1.136148 -1.371046 0.255519 4 6 0 -2.089416 -0.730225 -0.730992 5 6 0 -2.080469 0.825053 -0.654236 6 6 0 -1.053578 1.357363 0.325426 7 1 0 -0.314263 1.163255 2.334727 8 1 0 -0.392495 -1.328297 2.266031 9 1 0 -1.025034 -2.451431 0.176115 10 1 0 -1.871182 -1.076532 -1.750729 11 1 0 -1.927408 1.266401 -1.647897 12 1 0 -0.899154 2.435299 0.310183 13 1 0 -3.068972 1.176210 -0.328004 14 1 0 -3.103577 -1.094929 -0.515652 15 6 0 2.545782 -0.002819 0.274739 16 6 0 0.759484 -0.689804 -0.918509 17 6 0 0.744556 0.693211 -0.897483 18 1 0 3.538731 -0.003393 -0.205390 19 1 0 0.437973 -1.334747 -1.723862 20 1 0 0.438354 1.345471 -1.703859 21 1 0 2.653872 -0.011978 1.365251 22 8 0 1.814382 1.146616 -0.129836 23 8 0 1.805162 -1.149638 -0.136716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9415812 1.0016860 0.9318878 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 649.1250012229 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.024318 -0.001888 0.007209 Ang= -2.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490352358 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.000444957 0.000230842 -0.000584228 2 6 0.000057362 -0.000601597 0.000532470 3 6 -0.000605047 0.000744609 -0.000836125 4 6 0.000585238 -0.000107697 0.000005750 5 6 -0.000048879 0.000169159 0.000291589 6 6 0.000339781 -0.000093764 0.000298073 7 1 -0.000146349 -0.000023521 -0.000109959 8 1 0.000039543 -0.000007764 -0.000052677 9 1 0.000038238 0.000010424 0.000036896 10 1 -0.000271120 0.000036437 0.000171804 11 1 -0.000295638 -0.000012189 0.000016107 12 1 -0.000561973 0.000093654 -0.000295990 13 1 0.000144322 0.000042284 -0.000030190 14 1 -0.000106611 0.000011913 0.000057628 15 6 0.000580467 0.000435009 -0.000026139 16 6 0.002874338 -0.001156366 -0.000346478 17 6 -0.000576613 -0.000454162 -0.000428928 18 1 0.000306709 0.000287479 -0.000328846 19 1 -0.000431668 0.000444072 0.000094898 20 1 0.000307493 -0.000205215 0.000032299 21 1 0.000126837 -0.000131936 -0.000441844 22 8 -0.000487530 0.000059804 0.000925688 23 8 -0.002313854 0.000228525 0.001018202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874338 RMS 0.000587081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691921 RMS 0.000225301 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03813 0.00001 0.00142 0.00304 0.00367 Eigenvalues --- 0.00911 0.01136 0.01368 0.01436 0.01637 Eigenvalues --- 0.01848 0.01990 0.02317 0.02606 0.03064 Eigenvalues --- 0.03310 0.03664 0.03766 0.04006 0.04087 Eigenvalues --- 0.04519 0.04684 0.05204 0.05890 0.06184 Eigenvalues --- 0.06414 0.07321 0.07542 0.07901 0.08767 Eigenvalues --- 0.09314 0.09524 0.09909 0.10957 0.11718 Eigenvalues --- 0.11785 0.12331 0.13391 0.16196 0.17628 Eigenvalues --- 0.22479 0.23362 0.24932 0.25747 0.26930 Eigenvalues --- 0.28359 0.29247 0.30041 0.30381 0.31694 Eigenvalues --- 0.31854 0.32731 0.33880 0.35226 0.35321 Eigenvalues --- 0.35939 0.36044 0.36317 0.37383 0.39158 Eigenvalues --- 0.40810 0.41479 0.43367 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56906 -0.54191 -0.17536 0.14764 0.13960 D83 D14 D17 D11 R22 1 0.12548 -0.12473 0.12355 -0.12344 0.11915 RFO step: Lambda0=2.659797383D-06 Lambda=-4.13294241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05631290 RMS(Int)= 0.00812956 Iteration 2 RMS(Cart)= 0.01067098 RMS(Int)= 0.00157713 Iteration 3 RMS(Cart)= 0.00016111 RMS(Int)= 0.00157098 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00157098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66686 -0.00024 0.00000 -0.00316 -0.00380 2.66306 R2 2.61783 -0.00047 0.00000 -0.00485 -0.00506 2.61277 R3 2.05443 0.00000 0.00000 -0.00009 -0.00009 2.05434 R4 2.61155 0.00035 0.00000 0.00350 0.00310 2.61465 R5 2.05494 -0.00006 0.00000 -0.00112 -0.00112 2.05382 R6 2.86128 0.00002 0.00000 0.00256 0.00274 2.86402 R7 2.05788 0.00000 0.00000 0.00022 0.00022 2.05810 R8 4.40588 -0.00021 0.00000 -0.07552 -0.07543 4.33045 R9 2.94268 0.00013 0.00000 0.00400 0.00520 2.94787 R10 2.07648 -0.00015 0.00000 0.00106 0.00080 2.07728 R11 2.07690 -0.00008 0.00000 -0.00128 -0.00128 2.07561 R12 2.86441 -0.00005 0.00000 -0.00151 -0.00104 2.86337 R13 2.07490 0.00002 0.00000 -0.00032 -0.00032 2.07457 R14 2.07601 0.00010 0.00000 0.00089 0.00089 2.07691 R15 2.05800 0.00000 0.00000 -0.00072 -0.00072 2.05728 R16 4.29674 -0.00027 0.00000 0.03859 0.03846 4.33521 R17 4.39116 -0.00016 0.00000 -0.00314 -0.00315 4.38801 R18 2.08425 -0.00010 0.00000 0.00609 0.00609 2.09034 R19 2.07094 -0.00046 0.00000 -0.00310 -0.00310 2.06783 R20 2.68569 -0.00012 0.00000 0.00269 0.00224 2.68794 R21 2.69444 -0.00100 0.00000 -0.01595 -0.01601 2.67843 R22 2.61397 0.00023 0.00000 -0.00293 -0.00319 2.61078 R23 2.04223 -0.00001 0.00000 0.00085 0.00094 2.04317 R24 2.61581 0.00169 0.00000 0.01861 0.01889 2.63470 R25 2.04357 0.00020 0.00000 0.00033 0.00033 2.04390 R26 2.63167 0.00052 0.00000 -0.00470 -0.00477 2.62690 A1 2.06429 0.00033 0.00000 0.00439 0.00468 2.06897 A2 2.09268 -0.00013 0.00000 -0.00336 -0.00356 2.08912 A3 2.09999 -0.00022 0.00000 -0.00152 -0.00164 2.09834 A4 2.07123 -0.00008 0.00000 -0.00273 -0.00269 2.06854 A5 2.09100 0.00005 0.00000 0.00024 0.00014 2.09114 A6 2.09511 0.00001 0.00000 -0.00063 -0.00069 2.09441 A7 2.11453 -0.00021 0.00000 0.00103 0.00087 2.11540 A8 2.07683 0.00012 0.00000 -0.00280 -0.00313 2.07371 A9 1.68829 -0.00005 0.00000 -0.00391 -0.00345 1.68483 A10 2.02263 0.00007 0.00000 -0.00212 -0.00167 2.02096 A11 1.63097 -0.00001 0.00000 0.01052 0.00982 1.64080 A12 1.74184 0.00011 0.00000 0.00367 0.00385 1.74568 A13 1.96814 -0.00004 0.00000 -0.00230 -0.00255 1.96560 A14 1.92433 -0.00016 0.00000 -0.00618 -0.00647 1.91787 A15 1.88900 0.00003 0.00000 0.00421 0.00432 1.89332 A16 1.93839 0.00009 0.00000 -0.00071 -0.00036 1.93803 A17 1.90400 0.00007 0.00000 0.00332 0.00337 1.90737 A18 1.83435 0.00001 0.00000 0.00228 0.00229 1.83664 A19 1.96763 0.00009 0.00000 -0.00074 -0.00139 1.96624 A20 1.93656 0.00001 0.00000 -0.00020 0.00011 1.93667 A21 1.90574 -0.00006 0.00000 -0.00129 -0.00123 1.90452 A22 1.92762 -0.00017 0.00000 -0.00130 -0.00113 1.92649 A23 1.88116 0.00006 0.00000 0.00181 0.00204 1.88320 A24 1.83972 0.00007 0.00000 0.00197 0.00187 1.84158 A25 2.09671 -0.00018 0.00000 -0.00343 -0.00366 2.09305 A26 2.07397 0.00003 0.00000 0.00482 0.00400 2.07797 A27 1.71684 0.00005 0.00000 -0.01761 -0.01720 1.69963 A28 2.02040 0.00022 0.00000 0.01078 0.01149 2.03190 A29 1.65647 0.00008 0.00000 0.01136 0.01067 1.66714 A30 1.74107 -0.00029 0.00000 -0.02044 -0.02029 1.72078 A31 1.79431 0.00005 0.00000 0.01380 0.01303 1.80733 A32 1.92238 0.00025 0.00000 0.00071 0.00057 1.92294 A33 1.91751 -0.00004 0.00000 0.00456 0.00671 1.92422 A34 1.91940 -0.00049 0.00000 0.00550 0.00746 1.92687 A35 1.91855 -0.00027 0.00000 -0.00983 -0.00756 1.91099 A36 1.90886 -0.00010 0.00000 0.00321 0.00561 1.91448 A37 1.87658 0.00065 0.00000 -0.00427 -0.01315 1.86343 A38 1.85013 0.00020 0.00000 0.02232 0.02223 1.87235 A39 1.52978 -0.00012 0.00000 0.01255 0.01216 1.54194 A40 1.80569 0.00015 0.00000 -0.00785 -0.00606 1.79962 A41 2.22030 0.00029 0.00000 0.00616 0.00600 2.22631 A42 1.90891 -0.00017 0.00000 -0.01434 -0.01662 1.89228 A43 2.03463 -0.00024 0.00000 -0.00640 -0.00497 2.02965 A44 1.88468 -0.00016 0.00000 -0.01984 -0.01977 1.86491 A45 1.57174 -0.00013 0.00000 -0.00858 -0.00833 1.56341 A46 1.78846 0.00026 0.00000 -0.03597 -0.03459 1.75387 A47 2.20778 0.00011 0.00000 0.01416 0.01394 2.22172 A48 1.90245 -0.00016 0.00000 0.00694 0.00342 1.90588 A49 2.01770 0.00009 0.00000 0.01568 0.01665 2.03436 A50 1.81104 -0.00007 0.00000 -0.04102 -0.04152 1.76953 A51 1.86392 -0.00003 0.00000 -0.01494 -0.02610 1.83782 A52 1.86312 -0.00030 0.00000 -0.00915 -0.01984 1.84329 D1 0.00042 0.00001 0.00000 0.02845 0.02845 0.02887 D2 2.89990 -0.00009 0.00000 0.01402 0.01386 2.91377 D3 -2.89800 0.00015 0.00000 0.03085 0.03105 -2.86695 D4 0.00149 0.00005 0.00000 0.01642 0.01646 0.01794 D5 0.60154 0.00005 0.00000 -0.00895 -0.00895 0.59259 D6 -3.00664 0.00027 0.00000 0.02288 0.02319 -2.98344 D7 -1.15572 -0.00003 0.00000 -0.01063 -0.01007 -1.16580 D8 -2.78429 -0.00008 0.00000 -0.01163 -0.01183 -2.79611 D9 -0.10927 0.00015 0.00000 0.02021 0.02031 -0.08896 D10 1.74164 -0.00015 0.00000 -0.01331 -0.01295 1.72869 D11 -0.56757 -0.00009 0.00000 -0.01195 -0.01190 -0.57947 D12 2.98104 -0.00005 0.00000 -0.00053 -0.00064 2.98040 D13 1.14582 -0.00018 0.00000 -0.00170 -0.00223 1.14359 D14 2.81671 0.00000 0.00000 0.00240 0.00260 2.81931 D15 0.08214 0.00004 0.00000 0.01382 0.01385 0.09600 D16 -1.75308 -0.00009 0.00000 0.01264 0.01227 -1.74081 D17 0.50074 0.00006 0.00000 -0.02517 -0.02518 0.47556 D18 2.67842 0.00003 0.00000 -0.03255 -0.03243 2.64598 D19 -1.60721 -0.00003 0.00000 -0.03077 -0.03076 -1.63797 D20 -3.03594 0.00003 0.00000 -0.03644 -0.03646 -3.07240 D21 -0.85826 -0.00001 0.00000 -0.04381 -0.04371 -0.90198 D22 1.13930 -0.00006 0.00000 -0.04204 -0.04204 1.09726 D23 -1.24459 0.00016 0.00000 -0.02730 -0.02740 -1.27199 D24 0.93309 0.00012 0.00000 -0.03468 -0.03465 0.89844 D25 2.93065 0.00007 0.00000 -0.03290 -0.03298 2.89767 D26 -1.02984 0.00027 0.00000 -0.02490 -0.02453 -1.05437 D27 3.01643 -0.00004 0.00000 -0.03943 -0.03953 2.97691 D28 0.97823 0.00022 0.00000 -0.03535 -0.03692 0.94131 D29 1.09836 0.00004 0.00000 -0.02255 -0.02241 1.07595 D30 -1.13855 -0.00026 0.00000 -0.03709 -0.03741 -1.17596 D31 3.10642 0.00000 0.00000 -0.03300 -0.03480 3.07163 D32 3.14074 0.00013 0.00000 -0.02180 -0.02125 3.11949 D33 0.90382 -0.00017 0.00000 -0.03633 -0.03624 0.86758 D34 -1.13439 0.00009 0.00000 -0.03225 -0.03364 -1.16802 D35 0.06660 -0.00004 0.00000 0.04087 0.04078 0.10738 D36 2.23910 -0.00020 0.00000 0.03844 0.03834 2.27744 D37 -2.02374 -0.00014 0.00000 0.03994 0.03994 -1.98380 D38 -2.10338 0.00013 0.00000 0.05130 0.05148 -2.05191 D39 0.06912 -0.00002 0.00000 0.04887 0.04903 0.11815 D40 2.08946 0.00003 0.00000 0.05037 0.05063 2.14010 D41 2.16595 0.00002 0.00000 0.04698 0.04691 2.21286 D42 -1.94473 -0.00013 0.00000 0.04455 0.04447 -1.90026 D43 0.07561 -0.00008 0.00000 0.04606 0.04607 0.12168 D44 -0.59628 -0.00003 0.00000 0.05383 0.05375 -0.54253 D45 1.59833 -0.00013 0.00000 0.04575 0.04545 1.64378 D46 -2.62824 0.00001 0.00000 0.05065 0.05059 -2.57765 D47 -0.60748 -0.00001 0.00000 -0.02712 -0.02695 -0.63443 D48 2.98700 -0.00018 0.00000 -0.05664 -0.05648 2.93052 D49 1.18383 0.00007 0.00000 -0.04162 -0.04145 1.14238 D50 -2.78488 0.00005 0.00000 -0.02531 -0.02520 -2.81008 D51 0.80961 -0.00012 0.00000 -0.05483 -0.05473 0.75487 D52 -0.99357 0.00012 0.00000 -0.03981 -0.03970 -1.03327 D53 1.49700 0.00002 0.00000 -0.02798 -0.02797 1.46903 D54 -1.19171 -0.00016 0.00000 -0.05749 -0.05750 -1.24921 D55 -2.99488 0.00009 0.00000 -0.04247 -0.04247 -3.03734 D56 0.96174 -0.00002 0.00000 -0.01813 -0.01822 0.94352 D57 -3.07470 0.00001 0.00000 -0.01156 -0.01148 -3.08617 D58 -1.04515 0.00011 0.00000 -0.00149 0.00032 -1.04482 D59 -1.15814 0.00014 0.00000 -0.01381 -0.01350 -1.17164 D60 1.08860 0.00017 0.00000 -0.00723 -0.00675 1.08185 D61 3.11815 0.00027 0.00000 0.00283 0.00505 3.12320 D62 3.07920 -0.00005 0.00000 -0.02384 -0.02399 3.05521 D63 -0.95724 -0.00002 0.00000 -0.01727 -0.01724 -0.97448 D64 1.07231 0.00008 0.00000 -0.00720 -0.00544 1.06687 D65 -0.39739 -0.00013 0.00000 -0.05978 -0.05984 -0.45723 D66 1.97401 -0.00041 0.00000 -0.24316 -0.24426 1.72975 D67 -2.19099 -0.00029 0.00000 -0.24566 -0.24413 -2.43512 D68 -0.11454 -0.00018 0.00000 -0.24983 -0.24918 -0.36373 D69 -1.95336 0.00001 0.00000 0.23278 0.23417 -1.71919 D70 2.21664 0.00007 0.00000 0.22640 0.22507 2.44171 D71 0.13399 0.00007 0.00000 0.23886 0.23859 0.37258 D72 0.03854 -0.00008 0.00000 0.02427 0.02422 0.06276 D73 -1.77608 0.00016 0.00000 0.04522 0.04520 -1.73088 D74 1.96896 0.00007 0.00000 -0.02386 -0.02347 1.94549 D75 1.77434 0.00004 0.00000 0.06170 0.06165 1.83599 D76 -0.04028 0.00029 0.00000 0.08265 0.08262 0.04235 D77 -2.57843 0.00019 0.00000 0.01357 0.01396 -2.56447 D78 -1.89785 -0.00028 0.00000 0.02877 0.02800 -1.86986 D79 2.57071 -0.00004 0.00000 0.04972 0.04898 2.61969 D80 0.03256 -0.00013 0.00000 -0.01937 -0.01969 0.01287 D81 0.67125 0.00013 0.00000 0.03098 0.03097 0.70222 D82 -1.22035 -0.00009 0.00000 -0.00860 -0.00860 -1.22895 D83 2.48433 0.00022 0.00000 0.02800 0.02987 2.51420 D84 -2.06893 -0.00018 0.00000 -0.15272 -0.15177 -2.22070 D85 -0.10330 0.00006 0.00000 -0.13697 -0.13618 -0.23949 D86 2.57083 -0.00005 0.00000 -0.16133 -0.16125 2.40958 D87 2.04606 0.00001 0.00000 0.13054 0.12888 2.17495 D88 0.05214 0.00013 0.00000 0.16736 0.16583 0.21797 D89 -2.55905 0.00002 0.00000 0.10684 0.10587 -2.45318 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.440796 0.001800 NO RMS Displacement 0.064215 0.001200 NO Predicted change in Energy=-3.242559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042887 -0.526978 0.064461 2 6 0 0.122513 0.879603 0.030991 3 6 0 0.484076 1.492742 -1.155484 4 6 0 1.456483 0.835589 -2.114411 5 6 0 1.445152 -0.720663 -2.007689 6 6 0 0.363084 -1.234216 -1.079619 7 1 0 -0.476357 -1.017685 0.883854 8 1 0 -0.320555 1.465124 0.832282 9 1 0 0.400722 2.575856 -1.233300 10 1 0 1.245957 1.162214 -3.142682 11 1 0 1.348753 -1.181659 -2.999351 12 1 0 0.163735 -2.303949 -1.113152 13 1 0 2.414447 -1.061848 -1.617851 14 1 0 2.466588 1.206893 -1.894790 15 6 0 -3.263804 0.185392 -1.367893 16 6 0 -1.368091 0.863514 -2.349158 17 6 0 -1.392966 -0.517667 -2.370241 18 1 0 -4.114234 0.217434 -2.074523 19 1 0 -1.046921 1.529022 -3.138423 20 1 0 -1.060576 -1.166999 -3.168809 21 1 0 -3.630202 0.166266 -0.336985 22 8 0 -2.466098 -0.967204 -1.609539 23 8 0 -2.423137 1.311063 -1.555156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409230 0.000000 3 C 2.400454 1.383615 0.000000 4 C 2.932972 2.526691 1.515575 0.000000 5 C 2.509516 2.909715 2.559117 1.559948 0.000000 6 C 1.382618 2.399909 2.730695 2.559377 1.515230 7 H 1.087112 2.164653 3.373955 4.019961 3.484457 8 H 2.165666 1.086836 2.144623 3.498169 3.995100 9 H 3.382279 2.133801 1.089101 2.217999 3.543664 10 H 3.819229 3.378490 2.153756 1.099248 2.207513 11 H 3.394236 3.864639 3.361537 2.205450 1.097817 12 H 2.135183 3.383160 3.810416 3.539833 2.224640 13 H 2.956443 3.426495 3.235126 2.182781 1.099052 14 H 3.566412 3.051301 2.135096 1.098367 2.184388 15 C 3.673325 3.729068 3.975033 4.822982 4.837823 16 C 3.122480 2.808428 2.291574 2.834450 3.246621 17 C 2.826577 3.164642 3.006770 3.164824 2.868373 18 H 4.734033 4.777205 4.859579 5.605051 5.638375 19 H 3.958950 3.440132 2.505458 2.792218 3.542608 20 H 3.475815 3.978316 3.676091 3.384922 2.797514 21 H 3.759432 3.837594 4.399632 5.429697 5.416375 22 O 3.048128 3.578120 3.867949 4.346447 3.939185 23 O 3.476036 3.030240 2.940176 3.948455 4.392762 6 7 8 9 10 6 C 0.000000 7 H 2.146340 0.000000 8 H 3.377746 2.488227 0.000000 9 H 3.813356 4.262059 2.453691 0.000000 10 H 3.283073 4.891964 4.283229 2.521615 0.000000 11 H 2.158628 4.293855 4.947066 4.258711 2.350501 12 H 1.088666 2.460128 4.269094 4.887034 4.159866 13 H 2.127791 3.823248 4.457463 4.175626 2.938866 14 H 3.323890 4.618499 3.907912 2.565040 1.746187 15 C 3.905470 3.779896 3.891169 4.377349 4.943884 16 C 3.001527 3.845317 3.403062 2.702953 2.748117 17 C 2.294092 3.417503 3.916335 3.752311 3.222201 18 H 4.810769 4.848883 4.939458 5.162814 5.546640 19 H 3.723207 4.794786 4.037102 2.611710 2.322037 20 H 2.529039 4.097278 4.846073 4.459882 3.278111 21 H 4.296416 3.583145 3.742723 4.780989 5.713210 22 O 2.890740 3.190396 4.059810 4.573127 4.545800 23 O 3.803630 3.893814 3.185034 3.110864 4.000580 11 12 13 14 15 11 H 0.000000 12 H 2.494303 0.000000 13 H 1.748886 2.619779 0.000000 14 H 2.859159 4.270843 2.286175 0.000000 15 C 5.079977 4.243787 5.818987 5.844525 0.000000 16 C 3.462185 3.729212 4.306904 3.876741 2.239745 17 C 2.890275 2.682237 3.919008 4.253977 2.235850 18 H 5.714630 5.057927 6.668493 6.657218 1.106158 19 H 3.620275 4.501009 4.583210 3.741007 3.139217 20 H 2.415326 2.649022 3.806877 4.438397 3.150630 21 H 5.804747 4.593295 6.299735 6.378127 1.094251 22 O 4.065791 2.991539 4.881470 5.398097 1.422394 23 O 4.746211 4.467167 5.388585 4.902612 1.417365 16 17 18 19 20 16 C 0.000000 17 C 1.381565 0.000000 18 H 2.834457 2.834276 0.000000 19 H 1.081199 2.213320 3.501508 0.000000 20 H 2.211192 1.081584 3.526888 2.696227 0.000000 21 H 3.106790 3.099536 1.804424 4.047036 4.049666 22 O 2.259244 1.390095 2.082290 3.253105 2.108727 23 O 1.394225 2.251637 2.079803 2.109078 3.255954 21 22 23 21 H 0.000000 22 O 2.063804 0.000000 23 O 2.061918 2.279321 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 -0.777972 0.643381 1.485484 2 6 0 -0.829858 -0.764006 1.435496 3 6 0 -1.132454 -1.371484 0.229761 4 6 0 -2.078126 -0.722477 -0.760926 5 6 0 -2.100180 0.832547 -0.639051 6 6 0 -1.065644 1.356313 0.336308 7 1 0 -0.300970 1.135104 2.329576 8 1 0 -0.408092 -1.349484 2.248232 9 1 0 -1.025811 -2.452036 0.145044 10 1 0 -1.820833 -1.034640 -1.783032 11 1 0 -1.973105 1.305365 -1.621648 12 1 0 -0.885181 2.429807 0.320927 13 1 0 -3.090416 1.151898 -0.284986 14 1 0 -3.089030 -1.114461 -0.585336 15 6 0 2.595774 0.006443 0.179549 16 6 0 0.753572 -0.696223 -0.883000 17 6 0 0.753404 0.685325 -0.889946 18 1 0 3.474059 -0.002768 -0.492846 19 1 0 0.476530 -1.359387 -1.690745 20 1 0 0.440907 1.336601 -1.694937 21 1 0 2.920501 0.021721 1.224396 22 8 0 1.786861 1.146640 -0.082778 23 8 0 1.784432 -1.132469 -0.051809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9655165 1.0020879 0.9290397 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 649.9897131124 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002456 -0.000906 -0.001193 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490329370 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000357051 -0.000831250 0.001126086 2 6 0.000532601 0.000545038 0.000252525 3 6 -0.000120055 0.000171703 -0.000145912 4 6 -0.000869638 -0.001014157 -0.000196384 5 6 -0.000447268 0.000955287 -0.000194838 6 6 0.000128359 0.000111808 -0.000947198 7 1 0.000066530 -0.000018169 0.000042568 8 1 -0.000080786 0.000019085 0.000028762 9 1 0.000001690 0.000016092 -0.000149452 10 1 0.000166566 -0.000126483 0.000157989 11 1 -0.000071868 0.000300204 -0.000074342 12 1 0.000562341 -0.000092053 0.000077343 13 1 -0.000161137 0.000011304 -0.000057849 14 1 0.000011884 -0.000141081 0.000263045 15 6 0.000125008 -0.001583264 0.002080098 16 6 -0.000808017 0.003092912 -0.000297163 17 6 0.003814653 -0.003085427 -0.000394217 18 1 0.001407197 -0.000100754 -0.000534349 19 1 0.000691687 -0.000288120 -0.000512860 20 1 -0.000016089 0.000112760 -0.000178600 21 1 0.000828422 0.000139522 -0.000366194 22 8 -0.004512281 0.000103386 0.000191541 23 8 -0.000892747 0.001701659 -0.000170599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512281 RMS 0.001055354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545260 RMS 0.000458304 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 --- -0.03809 0.00089 0.00159 0.00321 0.00380 Eigenvalues --- 0.00913 0.01136 0.01368 0.01436 0.01637 Eigenvalues --- 0.01849 0.01991 0.02316 0.02606 0.03072 Eigenvalues --- 0.03308 0.03663 0.03767 0.04004 0.04088 Eigenvalues --- 0.04517 0.04679 0.05205 0.05892 0.06183 Eigenvalues --- 0.06416 0.07321 0.07542 0.07904 0.08758 Eigenvalues --- 0.09275 0.09504 0.09864 0.10950 0.11708 Eigenvalues --- 0.11779 0.12288 0.13385 0.16172 0.17617 Eigenvalues --- 0.22276 0.23083 0.24919 0.25343 0.26902 Eigenvalues --- 0.28224 0.28635 0.30030 0.30375 0.31691 Eigenvalues --- 0.31719 0.32730 0.33873 0.35223 0.35319 Eigenvalues --- 0.35936 0.36044 0.36193 0.37175 0.39146 Eigenvalues --- 0.40764 0.41363 0.43358 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56666 -0.54561 -0.17455 0.15049 0.14055 D83 D14 D11 D17 D86 1 0.12894 -0.12476 -0.12417 0.12217 -0.11857 RFO step: Lambda0=1.553197364D-05 Lambda=-4.90851871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03112419 RMS(Int)= 0.00106990 Iteration 2 RMS(Cart)= 0.00136208 RMS(Int)= 0.00036212 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00036212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66306 0.00093 0.00000 0.00378 0.00364 2.66670 R2 2.61277 0.00086 0.00000 0.00147 0.00143 2.61419 R3 2.05434 0.00001 0.00000 0.00000 0.00000 2.05434 R4 2.61465 0.00050 0.00000 -0.00124 -0.00134 2.61331 R5 2.05382 0.00007 0.00000 0.00055 0.00055 2.05437 R6 2.86402 -0.00001 0.00000 -0.00137 -0.00133 2.86270 R7 2.05810 0.00003 0.00000 -0.00020 -0.00020 2.05790 R8 4.33045 -0.00003 0.00000 0.03618 0.03614 4.36658 R9 2.94787 -0.00092 0.00000 -0.00542 -0.00514 2.94273 R10 2.07728 -0.00028 0.00000 -0.00098 -0.00103 2.07625 R11 2.07561 0.00002 0.00000 0.00059 0.00059 2.07620 R12 2.86337 -0.00033 0.00000 -0.00095 -0.00084 2.86253 R13 2.07457 -0.00005 0.00000 0.00032 0.00032 2.07490 R14 2.07691 -0.00017 0.00000 -0.00048 -0.00048 2.07642 R15 2.05728 -0.00002 0.00000 0.00029 0.00029 2.05757 R16 4.33521 -0.00026 0.00000 -0.00807 -0.00808 4.32712 R17 4.38801 -0.00044 0.00000 -0.00842 -0.00839 4.37962 R18 2.09034 -0.00074 0.00000 -0.00409 -0.00409 2.08625 R19 2.06783 -0.00063 0.00000 0.00006 0.00006 2.06790 R20 2.68794 -0.00101 0.00000 -0.00425 -0.00434 2.68360 R21 2.67843 0.00086 0.00000 0.00798 0.00797 2.68640 R22 2.61078 0.00254 0.00000 0.00432 0.00425 2.61503 R23 2.04317 0.00020 0.00000 -0.00015 -0.00010 2.04307 R24 2.63470 0.00057 0.00000 -0.00551 -0.00546 2.62924 R25 2.04390 0.00006 0.00000 -0.00025 -0.00025 2.04365 R26 2.62690 0.00255 0.00000 0.00721 0.00720 2.63410 A1 2.06897 -0.00035 0.00000 -0.00203 -0.00200 2.06697 A2 2.08912 0.00020 0.00000 0.00161 0.00158 2.09070 A3 2.09834 0.00017 0.00000 0.00037 0.00036 2.09870 A4 2.06854 0.00003 0.00000 0.00177 0.00173 2.07027 A5 2.09114 0.00000 0.00000 -0.00078 -0.00078 2.09036 A6 2.09441 0.00000 0.00000 0.00033 0.00034 2.09475 A7 2.11540 -0.00027 0.00000 -0.00253 -0.00257 2.11283 A8 2.07371 0.00012 0.00000 0.00301 0.00293 2.07663 A9 1.68483 0.00048 0.00000 0.00561 0.00577 1.69060 A10 2.02096 0.00010 0.00000 0.00067 0.00081 2.02177 A11 1.64080 -0.00025 0.00000 -0.00650 -0.00676 1.63404 A12 1.74568 -0.00014 0.00000 -0.00237 -0.00233 1.74335 A13 1.96560 0.00032 0.00000 0.00261 0.00245 1.96805 A14 1.91787 0.00016 0.00000 0.00356 0.00350 1.92136 A15 1.89332 -0.00014 0.00000 -0.00333 -0.00327 1.89004 A16 1.93803 -0.00017 0.00000 -0.00168 -0.00157 1.93646 A17 1.90737 -0.00019 0.00000 -0.00152 -0.00148 1.90588 A18 1.83664 -0.00001 0.00000 0.00008 0.00010 1.83674 A19 1.96624 0.00041 0.00000 0.00281 0.00247 1.96871 A20 1.93667 -0.00022 0.00000 -0.00093 -0.00080 1.93587 A21 1.90452 -0.00017 0.00000 0.00026 0.00033 1.90484 A22 1.92649 0.00012 0.00000 -0.00076 -0.00067 1.92582 A23 1.88320 -0.00028 0.00000 -0.00080 -0.00069 1.88251 A24 1.84158 0.00012 0.00000 -0.00079 -0.00084 1.84074 A25 2.09305 -0.00010 0.00000 0.00440 0.00433 2.09738 A26 2.07797 -0.00007 0.00000 -0.00056 -0.00072 2.07725 A27 1.69963 0.00045 0.00000 0.00771 0.00785 1.70748 A28 2.03190 0.00011 0.00000 -0.00594 -0.00571 2.02619 A29 1.66714 -0.00039 0.00000 -0.01109 -0.01131 1.65583 A30 1.72078 0.00008 0.00000 0.00820 0.00822 1.72900 A31 1.80733 0.00020 0.00000 -0.00706 -0.00741 1.79992 A32 1.92294 0.00100 0.00000 0.00552 0.00548 1.92842 A33 1.92422 -0.00104 0.00000 -0.00818 -0.00765 1.91657 A34 1.92687 -0.00103 0.00000 -0.00965 -0.00921 1.91766 A35 1.91099 -0.00026 0.00000 0.00342 0.00389 1.91489 A36 1.91448 -0.00036 0.00000 -0.00426 -0.00375 1.91073 A37 1.86343 0.00169 0.00000 0.01335 0.01137 1.87480 A38 1.87235 -0.00042 0.00000 -0.00882 -0.00890 1.86345 A39 1.54194 0.00030 0.00000 -0.00538 -0.00547 1.53647 A40 1.79962 0.00014 0.00000 -0.00196 -0.00148 1.79814 A41 2.22631 -0.00039 0.00000 -0.00190 -0.00191 2.22440 A42 1.89228 0.00021 0.00000 0.01021 0.00968 1.90197 A43 2.02965 0.00017 0.00000 0.00037 0.00067 2.03032 A44 1.86491 0.00003 0.00000 0.00754 0.00744 1.87235 A45 1.56341 0.00006 0.00000 -0.00334 -0.00327 1.56014 A46 1.75387 0.00071 0.00000 0.02381 0.02411 1.77799 A47 2.22172 -0.00015 0.00000 -0.00371 -0.00372 2.21799 A48 1.90588 -0.00061 0.00000 -0.00251 -0.00328 1.90260 A49 2.03436 0.00041 0.00000 -0.00737 -0.00706 2.02729 A50 1.76953 -0.00024 0.00000 0.02591 0.02566 1.79519 A51 1.83782 -0.00042 0.00000 0.01802 0.01548 1.85330 A52 1.84329 -0.00060 0.00000 0.01219 0.00972 1.85301 D1 0.02887 -0.00002 0.00000 -0.01470 -0.01468 0.01419 D2 2.91377 0.00006 0.00000 -0.00894 -0.00898 2.90478 D3 -2.86695 -0.00011 0.00000 -0.01452 -0.01446 -2.88141 D4 0.01794 -0.00003 0.00000 -0.00877 -0.00876 0.00919 D5 0.59259 -0.00013 0.00000 -0.00173 -0.00174 0.59085 D6 -2.98344 -0.00026 0.00000 -0.00858 -0.00851 -2.99196 D7 -1.16580 0.00008 0.00000 0.00558 0.00574 -1.16005 D8 -2.79611 -0.00004 0.00000 -0.00173 -0.00179 -2.79790 D9 -0.08896 -0.00017 0.00000 -0.00858 -0.00856 -0.09752 D10 1.72869 0.00017 0.00000 0.00558 0.00570 1.73438 D11 -0.57947 0.00012 0.00000 0.00533 0.00538 -0.57410 D12 2.98040 0.00023 0.00000 0.00202 0.00199 2.98239 D13 1.14359 0.00007 0.00000 0.00062 0.00044 1.14403 D14 2.81931 0.00003 0.00000 -0.00026 -0.00017 2.81914 D15 0.09600 0.00014 0.00000 -0.00357 -0.00356 0.09244 D16 -1.74081 -0.00002 0.00000 -0.00498 -0.00511 -1.74592 D17 0.47556 0.00012 0.00000 0.02168 0.02165 0.49720 D18 2.64598 0.00026 0.00000 0.02405 0.02403 2.67001 D19 -1.63797 0.00025 0.00000 0.02421 0.02420 -1.61377 D20 -3.07240 0.00003 0.00000 0.02545 0.02545 -3.04695 D21 -0.90198 0.00016 0.00000 0.02783 0.02783 -0.87415 D22 1.09726 0.00016 0.00000 0.02799 0.02800 1.12526 D23 -1.27199 -0.00023 0.00000 0.01958 0.01951 -1.25248 D24 0.89844 -0.00010 0.00000 0.02195 0.02189 0.92033 D25 2.89767 -0.00010 0.00000 0.02211 0.02206 2.91974 D26 -1.05437 0.00002 0.00000 0.02205 0.02211 -1.03226 D27 2.97691 0.00042 0.00000 0.02800 0.02799 3.00490 D28 0.94131 0.00016 0.00000 0.02911 0.02876 0.97007 D29 1.07595 -0.00022 0.00000 0.01918 0.01914 1.09509 D30 -1.17596 0.00017 0.00000 0.02513 0.02503 -1.15093 D31 3.07163 -0.00009 0.00000 0.02624 0.02580 3.09742 D32 3.11949 -0.00020 0.00000 0.01794 0.01803 3.13751 D33 0.86758 0.00019 0.00000 0.02389 0.02391 0.89149 D34 -1.16802 -0.00007 0.00000 0.02500 0.02468 -1.14334 D35 0.10738 -0.00014 0.00000 -0.03515 -0.03518 0.07220 D36 2.27744 0.00016 0.00000 -0.03477 -0.03482 2.24261 D37 -1.98380 0.00007 0.00000 -0.03611 -0.03611 -2.01992 D38 -2.05191 -0.00045 0.00000 -0.04049 -0.04041 -2.09232 D39 0.11815 -0.00016 0.00000 -0.04011 -0.04005 0.07810 D40 2.14010 -0.00025 0.00000 -0.04145 -0.04134 2.09876 D41 2.21286 -0.00023 0.00000 -0.03872 -0.03875 2.17411 D42 -1.90026 0.00006 0.00000 -0.03834 -0.03839 -1.93866 D43 0.12168 -0.00003 0.00000 -0.03968 -0.03968 0.08200 D44 -0.54253 -0.00007 0.00000 -0.03400 -0.03402 -0.57655 D45 1.64378 0.00034 0.00000 -0.02925 -0.02943 1.61435 D46 -2.57765 0.00002 0.00000 -0.03188 -0.03194 -2.60959 D47 -0.63443 0.00007 0.00000 0.02750 0.02754 -0.60689 D48 2.93052 0.00023 0.00000 0.03296 0.03301 2.96353 D49 1.14238 0.00033 0.00000 0.03077 0.03079 1.17317 D50 -2.81008 -0.00003 0.00000 0.02723 0.02727 -2.78281 D51 0.75487 0.00013 0.00000 0.03270 0.03274 0.78761 D52 -1.03327 0.00023 0.00000 0.03050 0.03052 -1.00274 D53 1.46903 -0.00008 0.00000 0.02902 0.02901 1.49804 D54 -1.24921 0.00009 0.00000 0.03449 0.03448 -1.21472 D55 -3.03734 0.00018 0.00000 0.03229 0.03226 -3.00508 D56 0.94352 0.00009 0.00000 0.01705 0.01708 0.96060 D57 -3.08617 -0.00004 0.00000 0.01357 0.01358 -3.07259 D58 -1.04482 0.00045 0.00000 0.00742 0.00780 -1.03702 D59 -1.17164 0.00019 0.00000 0.01339 0.01356 -1.15808 D60 1.08185 0.00006 0.00000 0.00991 0.01006 1.09191 D61 3.12320 0.00056 0.00000 0.00375 0.00428 3.12749 D62 3.05521 0.00015 0.00000 0.02041 0.02044 3.07565 D63 -0.97448 0.00002 0.00000 0.01694 0.01694 -0.95754 D64 1.06687 0.00051 0.00000 0.01078 0.01117 1.07803 D65 -0.45723 0.00018 0.00000 0.04043 0.04041 -0.41682 D66 1.72975 -0.00021 0.00000 0.10767 0.10744 1.83719 D67 -2.43512 0.00020 0.00000 0.11152 0.11186 -2.32326 D68 -0.36373 0.00059 0.00000 0.11588 0.11606 -0.24767 D69 -1.71919 0.00053 0.00000 -0.10413 -0.10377 -1.82296 D70 2.44171 0.00018 0.00000 -0.10196 -0.10223 2.33948 D71 0.37258 -0.00028 0.00000 -0.11137 -0.11137 0.26121 D72 0.06276 -0.00003 0.00000 -0.02168 -0.02167 0.04109 D73 -1.73088 -0.00006 0.00000 -0.02179 -0.02176 -1.75264 D74 1.94549 0.00054 0.00000 0.00796 0.00803 1.95352 D75 1.83599 -0.00017 0.00000 -0.03732 -0.03741 1.79858 D76 0.04235 -0.00020 0.00000 -0.03743 -0.03750 0.00485 D77 -2.56447 0.00040 0.00000 -0.00768 -0.00771 -2.57217 D78 -1.86986 -0.00008 0.00000 -0.01993 -0.02012 -1.88998 D79 2.61969 -0.00012 0.00000 -0.02004 -0.02021 2.59948 D80 0.01287 0.00048 0.00000 0.00971 0.00958 0.02245 D81 0.70222 -0.00007 0.00000 -0.01929 -0.01939 0.68283 D82 -1.22895 0.00033 0.00000 -0.00308 -0.00306 -1.23201 D83 2.51420 0.00025 0.00000 -0.02415 -0.02373 2.49046 D84 -2.22070 0.00058 0.00000 0.07036 0.07050 -2.15021 D85 -0.23949 0.00025 0.00000 0.06358 0.06361 -0.17587 D86 2.40958 0.00012 0.00000 0.07744 0.07736 2.48694 D87 2.17495 -0.00068 0.00000 -0.05887 -0.05922 2.11572 D88 0.21797 -0.00083 0.00000 -0.07714 -0.07741 0.14057 D89 -2.45318 -0.00016 0.00000 -0.05204 -0.05226 -2.50544 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.187597 0.001800 NO RMS Displacement 0.031069 0.001200 NO Predicted change in Energy=-2.735435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035103 -0.530164 0.066447 2 6 0 0.102621 0.878957 0.032087 3 6 0 0.474039 1.495686 -1.148640 4 6 0 1.459992 0.842267 -2.095098 5 6 0 1.433881 -0.712584 -2.013161 6 6 0 0.360561 -1.233232 -1.079629 7 1 0 -0.478604 -1.026422 0.885984 8 1 0 -0.352096 1.460742 0.829961 9 1 0 0.384381 2.577964 -1.229551 10 1 0 1.279492 1.184573 -3.123396 11 1 0 1.319538 -1.155853 -3.011168 12 1 0 0.178162 -2.306215 -1.110720 13 1 0 2.404743 -1.070200 -1.643178 14 1 0 2.467921 1.200411 -1.844278 15 6 0 -3.252273 0.192701 -1.353531 16 6 0 -1.366820 0.851337 -2.387741 17 6 0 -1.387128 -0.532318 -2.382530 18 1 0 -4.153627 0.216324 -1.990559 19 1 0 -1.015803 1.500674 -3.177690 20 1 0 -1.049727 -1.192375 -3.169945 21 1 0 -3.530930 0.194766 -0.295324 22 8 0 -2.487062 -0.967510 -1.645154 23 8 0 -2.434909 1.322312 -1.630650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411156 0.000000 3 C 2.402743 1.382904 0.000000 4 C 2.930214 2.523632 1.514874 0.000000 5 C 2.512892 2.913467 2.558348 1.557227 0.000000 6 C 1.383372 2.400788 2.732148 2.558832 1.514784 7 H 1.087110 2.167356 3.377611 4.017089 3.487282 8 H 2.167160 1.087127 2.144431 3.496018 3.999549 9 H 3.385567 2.134887 1.088995 2.217826 3.541637 10 H 3.829351 3.381642 2.155274 1.098704 2.203556 11 H 3.393077 3.857815 3.348811 2.202588 1.097989 12 H 2.135543 3.384823 3.813585 3.539071 2.220560 13 H 2.971473 3.450434 3.248994 2.180440 1.098796 14 H 3.544625 3.036235 2.132291 1.098680 2.181126 15 C 3.653179 3.694076 3.952867 4.814282 4.818163 16 C 3.145946 2.831180 2.310696 2.841934 3.229564 17 C 2.832003 3.168820 3.016493 3.174618 2.850793 18 H 4.725885 4.758763 4.874515 5.649377 5.664241 19 H 3.969022 3.455441 2.517279 2.781199 3.500798 20 H 3.477012 3.983883 3.692317 3.404960 2.781484 21 H 3.656911 3.711874 4.296548 5.344881 5.331378 22 O 3.079313 3.595696 3.883553 4.365430 3.946417 23 O 3.523175 3.065993 2.953705 3.951760 4.388012 6 7 8 9 10 6 C 0.000000 7 H 2.147232 0.000000 8 H 3.378151 2.491009 0.000000 9 H 3.814217 4.267532 2.456048 0.000000 10 H 3.296543 4.904542 4.285718 2.515832 0.000000 11 H 2.157884 4.293933 4.939149 4.241469 2.343457 12 H 1.088820 2.460902 4.270524 4.889974 4.177247 13 H 2.126699 3.835657 4.485782 4.190710 2.922540 14 H 3.308817 4.592943 3.895102 2.572290 1.746069 15 C 3.893697 3.767616 3.845334 4.350874 4.965192 16 C 3.006730 3.877136 3.428504 2.718335 2.766804 17 C 2.289814 3.428227 3.919652 3.760513 3.256910 18 H 4.827929 4.829567 4.894440 5.172040 5.633792 19 H 3.710859 4.815417 4.062433 2.629888 2.317595 20 H 2.521904 4.099302 4.850253 4.476298 3.328259 21 H 4.218769 3.493349 3.601936 4.677828 5.667263 22 O 2.915370 3.231723 4.071938 4.581298 4.582967 23 O 3.827411 3.959435 3.226744 3.112224 4.005501 11 12 13 14 15 11 H 0.000000 12 H 2.497553 0.000000 13 H 1.748258 2.601712 0.000000 14 H 2.869215 4.251768 2.280375 0.000000 15 C 5.046565 4.251050 5.803503 5.828974 0.000000 16 C 3.410864 3.740038 4.297833 3.888759 2.249072 17 C 2.847810 2.685953 3.900545 4.260689 2.250168 18 H 5.734113 5.089373 6.692387 6.695874 1.103994 19 H 3.541000 4.493364 4.545796 3.742256 3.168620 20 H 2.374860 2.643625 3.778797 4.456082 3.173169 21 H 5.720753 4.547212 6.216838 6.276687 1.094283 22 O 4.048662 3.030044 4.892883 5.412152 1.420099 23 O 4.705635 4.501630 5.398750 4.908996 1.421584 16 17 18 19 20 16 C 0.000000 17 C 1.383814 0.000000 18 H 2.885705 2.892685 0.000000 19 H 1.081144 2.214322 3.592322 0.000000 20 H 2.211142 1.081451 3.606880 2.693274 0.000000 21 H 3.081017 3.079118 1.806111 4.042189 4.042768 22 O 2.261544 1.393904 2.073212 3.256563 2.107482 23 O 1.391337 2.258942 2.075268 2.106896 3.257577 21 22 23 21 H 0.000000 22 O 2.064604 0.000000 23 O 2.062939 2.290461 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 -0.787789 0.659999 1.485732 2 6 0 -0.827489 -0.750064 1.446926 3 6 0 -1.130105 -1.371454 0.249127 4 6 0 -2.081225 -0.734656 -0.743195 5 6 0 -2.087863 0.820265 -0.658737 6 6 0 -1.070593 1.358967 0.325911 7 1 0 -0.323440 1.164198 2.329516 8 1 0 -0.401063 -1.324773 2.265287 9 1 0 -1.016644 -2.451749 0.171688 10 1 0 -1.845080 -1.071761 -1.761893 11 1 0 -1.933782 1.267327 -1.649683 12 1 0 -0.906790 2.435184 0.304587 13 1 0 -3.081877 1.159267 -0.335679 14 1 0 -3.093270 -1.111765 -0.541574 15 6 0 2.577006 0.000375 0.225268 16 6 0 0.756089 -0.691088 -0.899216 17 6 0 0.750520 0.692695 -0.891825 18 1 0 3.508293 -0.005502 -0.367583 19 1 0 0.455619 -1.345393 -1.705737 20 1 0 0.439300 1.347807 -1.694014 21 1 0 2.804336 0.001581 1.295677 22 8 0 1.805402 1.146792 -0.101896 23 8 0 1.794984 -1.143624 -0.091922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513324 0.9999274 0.9286035 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 649.1666308142 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003209 0.001157 0.000072 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490526779 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000043868 0.000071136 0.000061804 2 6 0.000052921 -0.000023274 0.000044086 3 6 -0.000089594 -0.000063744 -0.000197473 4 6 -0.000102739 0.000022079 -0.000017545 5 6 0.000037408 -0.000015753 0.000013226 6 6 -0.000159975 -0.000029751 -0.000174900 7 1 0.000022060 -0.000006475 0.000022247 8 1 0.000008300 0.000001756 0.000006935 9 1 -0.000076376 -0.000000781 0.000003501 10 1 0.000036209 0.000165940 0.000058981 11 1 -0.000054555 0.000032945 0.000008405 12 1 0.000088207 -0.000022291 0.000018715 13 1 0.000001132 -0.000078780 -0.000091612 14 1 -0.000015228 -0.000030366 0.000065219 15 6 -0.000047140 0.000268544 -0.000286730 16 6 -0.000103867 -0.000023886 0.000161894 17 6 -0.000442780 0.000182767 0.000362805 18 1 -0.000152251 0.000071990 -0.000006106 19 1 0.000222460 -0.000117171 -0.000071561 20 1 -0.000069419 0.000043149 -0.000052292 21 1 0.000029925 -0.000070692 -0.000175735 22 8 0.000657431 -0.000231416 0.000237564 23 8 0.000201740 -0.000145926 0.000008571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657431 RMS 0.000148026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371389 RMS 0.000065898 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 --- -0.03801 0.00030 0.00221 0.00308 0.00401 Eigenvalues --- 0.00906 0.01135 0.01368 0.01436 0.01636 Eigenvalues --- 0.01852 0.01991 0.02325 0.02609 0.03075 Eigenvalues --- 0.03310 0.03665 0.03768 0.04006 0.04089 Eigenvalues --- 0.04519 0.04686 0.05206 0.05893 0.06185 Eigenvalues --- 0.06417 0.07323 0.07543 0.07907 0.08774 Eigenvalues --- 0.09317 0.09515 0.09902 0.10954 0.11713 Eigenvalues --- 0.11782 0.12322 0.13393 0.16193 0.17633 Eigenvalues --- 0.22405 0.23221 0.24941 0.25589 0.26923 Eigenvalues --- 0.28319 0.28956 0.30036 0.30379 0.31695 Eigenvalues --- 0.31811 0.32734 0.33881 0.35225 0.35320 Eigenvalues --- 0.35938 0.36045 0.36268 0.37288 0.39153 Eigenvalues --- 0.40799 0.41434 0.43371 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56721 -0.54502 -0.17502 0.14916 0.14061 D83 D14 D11 D17 R22 1 0.12649 -0.12471 -0.12393 0.12316 0.11860 RFO step: Lambda0=6.603971187D-07 Lambda=-1.32235597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03925108 RMS(Int)= 0.00111106 Iteration 2 RMS(Cart)= 0.00137700 RMS(Int)= 0.00036583 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00036583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.00001 0.00000 -0.00186 -0.00158 2.66512 R2 2.61419 0.00009 0.00000 -0.00120 -0.00101 2.61318 R3 2.05434 0.00001 0.00000 -0.00006 -0.00006 2.05428 R4 2.61331 0.00004 0.00000 -0.00071 -0.00064 2.61267 R5 2.05437 0.00000 0.00000 0.00013 0.00013 2.05450 R6 2.86270 -0.00007 0.00000 0.00024 0.00003 2.86273 R7 2.05790 0.00001 0.00000 -0.00024 -0.00024 2.05767 R8 4.36658 -0.00012 0.00000 -0.01983 -0.02016 4.34642 R9 2.94273 0.00002 0.00000 0.00269 0.00261 2.94534 R10 2.07625 -0.00003 0.00000 -0.00130 -0.00101 2.07524 R11 2.07620 -0.00001 0.00000 0.00026 0.00026 2.07646 R12 2.86253 0.00001 0.00000 0.00058 0.00060 2.86313 R13 2.07490 -0.00002 0.00000 0.00115 0.00115 2.07605 R14 2.07642 0.00000 0.00000 -0.00011 -0.00011 2.07632 R15 2.05757 0.00001 0.00000 0.00038 0.00038 2.05795 R16 4.32712 -0.00012 0.00000 0.02069 0.02058 4.34770 R17 4.37962 -0.00011 0.00000 0.04970 0.05004 4.42966 R18 2.08625 0.00013 0.00000 0.00121 0.00121 2.08746 R19 2.06790 -0.00018 0.00000 0.00068 0.00068 2.06857 R20 2.68360 0.00017 0.00000 0.00751 0.00762 2.69122 R21 2.68640 -0.00014 0.00000 -0.00407 -0.00391 2.68249 R22 2.61503 -0.00011 0.00000 -0.00304 -0.00341 2.61162 R23 2.04307 0.00005 0.00000 0.00012 0.00000 2.04306 R24 2.62924 -0.00028 0.00000 0.00050 0.00047 2.62971 R25 2.04365 -0.00001 0.00000 -0.00039 -0.00039 2.04326 R26 2.63410 -0.00037 0.00000 -0.01059 -0.01067 2.62342 A1 2.06697 -0.00003 0.00000 0.00282 0.00256 2.06953 A2 2.09070 0.00001 0.00000 -0.00032 -0.00019 2.09051 A3 2.09870 0.00002 0.00000 -0.00234 -0.00222 2.09648 A4 2.07027 0.00000 0.00000 -0.00144 -0.00183 2.06844 A5 2.09036 -0.00001 0.00000 0.00045 0.00062 2.09099 A6 2.09475 0.00000 0.00000 0.00270 0.00288 2.09763 A7 2.11283 0.00001 0.00000 -0.00818 -0.00848 2.10435 A8 2.07663 -0.00001 0.00000 -0.00004 0.00002 2.07666 A9 1.69060 0.00000 0.00000 0.01119 0.01161 1.70221 A10 2.02177 -0.00001 0.00000 0.00282 0.00304 2.02480 A11 1.63404 0.00002 0.00000 0.01227 0.01139 1.64543 A12 1.74335 0.00000 0.00000 -0.01061 -0.01031 1.73305 A13 1.96805 0.00001 0.00000 0.00181 0.00078 1.96883 A14 1.92136 0.00000 0.00000 0.00086 0.00066 1.92202 A15 1.89004 -0.00001 0.00000 -0.00478 -0.00434 1.88570 A16 1.93646 0.00000 0.00000 0.00091 0.00161 1.93807 A17 1.90588 0.00001 0.00000 -0.00072 -0.00053 1.90535 A18 1.83674 -0.00002 0.00000 0.00173 0.00170 1.83844 A19 1.96871 -0.00002 0.00000 0.00047 -0.00091 1.96780 A20 1.93587 -0.00001 0.00000 0.00071 0.00117 1.93704 A21 1.90484 0.00005 0.00000 0.00098 0.00132 1.90616 A22 1.92582 0.00002 0.00000 -0.00463 -0.00436 1.92146 A23 1.88251 -0.00001 0.00000 0.00564 0.00622 1.88873 A24 1.84074 -0.00002 0.00000 -0.00317 -0.00338 1.83736 A25 2.09738 0.00001 0.00000 0.01120 0.01088 2.10826 A26 2.07725 0.00002 0.00000 -0.00142 -0.00142 2.07584 A27 1.70748 -0.00002 0.00000 -0.01096 -0.01051 1.69698 A28 2.02619 -0.00004 0.00000 -0.00342 -0.00316 2.02303 A29 1.65583 0.00001 0.00000 -0.01354 -0.01427 1.64157 A30 1.72900 0.00003 0.00000 0.01009 0.01028 1.73928 A31 1.79992 -0.00002 0.00000 -0.03093 -0.03228 1.76764 A32 1.92842 -0.00005 0.00000 -0.00415 -0.00416 1.92426 A33 1.91657 0.00014 0.00000 0.00427 0.00432 1.92089 A34 1.91766 0.00004 0.00000 0.00410 0.00416 1.92181 A35 1.91489 -0.00012 0.00000 -0.00600 -0.00602 1.90887 A36 1.91073 -0.00001 0.00000 0.00363 0.00359 1.91432 A37 1.87480 0.00001 0.00000 -0.00177 -0.00183 1.87297 A38 1.86345 0.00001 0.00000 0.00409 0.00365 1.86710 A39 1.53647 -0.00001 0.00000 0.01452 0.01435 1.55082 A40 1.79814 -0.00001 0.00000 -0.01050 -0.00997 1.78817 A41 2.22440 0.00000 0.00000 -0.00574 -0.00588 2.21852 A42 1.90197 0.00000 0.00000 -0.00015 -0.00029 1.90168 A43 2.03032 0.00000 0.00000 0.00054 0.00087 2.03119 A44 1.87235 0.00003 0.00000 -0.00154 -0.00243 1.86992 A45 1.56014 -0.00002 0.00000 -0.01711 -0.01694 1.54320 A46 1.77799 -0.00008 0.00000 0.00566 0.00631 1.78430 A47 2.21799 -0.00006 0.00000 0.00130 0.00129 2.21928 A48 1.90260 0.00014 0.00000 0.00317 0.00311 1.90571 A49 2.02729 -0.00005 0.00000 0.00355 0.00357 2.03086 A50 1.79519 0.00003 0.00000 0.02843 0.02649 1.82168 A51 1.85330 -0.00016 0.00000 -0.00315 -0.00348 1.84982 A52 1.85301 -0.00004 0.00000 0.00044 0.00022 1.85323 D1 0.01419 -0.00001 0.00000 -0.01843 -0.01846 -0.00427 D2 2.90478 -0.00001 0.00000 -0.01046 -0.01050 2.89428 D3 -2.88141 -0.00001 0.00000 -0.01881 -0.01881 -2.90022 D4 0.00919 -0.00001 0.00000 -0.01084 -0.01086 -0.00167 D5 0.59085 0.00002 0.00000 -0.01006 -0.01044 0.58040 D6 -2.99196 -0.00001 0.00000 0.00515 0.00510 -2.98685 D7 -1.16005 0.00002 0.00000 0.00995 0.01041 -1.14964 D8 -2.79790 0.00002 0.00000 -0.00938 -0.00979 -2.80769 D9 -0.09752 -0.00001 0.00000 0.00583 0.00576 -0.09176 D10 1.73438 0.00002 0.00000 0.01063 0.01106 1.74545 D11 -0.57410 -0.00003 0.00000 -0.01021 -0.00978 -0.58388 D12 2.98239 -0.00001 0.00000 0.00393 0.00401 2.98640 D13 1.14403 0.00000 0.00000 0.00963 0.00908 1.15311 D14 2.81914 -0.00003 0.00000 -0.01786 -0.01743 2.80171 D15 0.09244 -0.00001 0.00000 -0.00372 -0.00363 0.08880 D16 -1.74592 0.00000 0.00000 0.00197 0.00143 -1.74449 D17 0.49720 0.00005 0.00000 0.06864 0.06846 0.56566 D18 2.67001 0.00006 0.00000 0.07181 0.07163 2.74164 D19 -1.61377 0.00004 0.00000 0.07168 0.07161 -1.54216 D20 -3.04695 0.00003 0.00000 0.05438 0.05447 -2.99248 D21 -0.87415 0.00005 0.00000 0.05755 0.05765 -0.81650 D22 1.12526 0.00002 0.00000 0.05742 0.05763 1.18288 D23 -1.25248 0.00004 0.00000 0.04921 0.04926 -1.20321 D24 0.92033 0.00005 0.00000 0.05238 0.05244 0.97277 D25 2.91974 0.00002 0.00000 0.05225 0.05242 2.97215 D26 -1.03226 0.00003 0.00000 0.04841 0.04857 -0.98369 D27 3.00490 0.00003 0.00000 0.04850 0.04880 3.05370 D28 0.97007 0.00003 0.00000 0.04525 0.04530 1.01537 D29 1.09509 0.00004 0.00000 0.04397 0.04394 1.13904 D30 -1.15093 0.00004 0.00000 0.04406 0.04418 -1.10675 D31 3.09742 0.00005 0.00000 0.04081 0.04068 3.13810 D32 3.13751 0.00003 0.00000 0.04796 0.04794 -3.09773 D33 0.89149 0.00003 0.00000 0.04805 0.04818 0.93966 D34 -1.14334 0.00004 0.00000 0.04480 0.04467 -1.09867 D35 0.07220 -0.00003 0.00000 -0.09119 -0.09108 -0.01889 D36 2.24261 -0.00003 0.00000 -0.09640 -0.09660 2.14601 D37 -2.01992 -0.00003 0.00000 -0.09927 -0.09925 -2.11917 D38 -2.09232 -0.00004 0.00000 -0.09437 -0.09376 -2.18608 D39 0.07810 -0.00004 0.00000 -0.09958 -0.09929 -0.02118 D40 2.09876 -0.00004 0.00000 -0.10244 -0.10193 1.99682 D41 2.17411 -0.00003 0.00000 -0.09656 -0.09643 2.07768 D42 -1.93866 -0.00003 0.00000 -0.10177 -0.10195 -2.04061 D43 0.08200 -0.00003 0.00000 -0.10463 -0.10460 -0.02260 D44 -0.57655 -0.00004 0.00000 -0.05908 -0.05832 -0.63487 D45 1.61435 -0.00002 0.00000 -0.05545 -0.05567 1.55868 D46 -2.60959 -0.00002 0.00000 -0.05484 -0.05449 -2.66408 D47 -0.60689 0.00000 0.00000 0.06971 0.06983 -0.53706 D48 2.96353 0.00002 0.00000 0.05458 0.05444 3.01797 D49 1.17317 -0.00001 0.00000 0.05089 0.05082 1.22399 D50 -2.78281 0.00001 0.00000 0.07198 0.07229 -2.71052 D51 0.78761 0.00003 0.00000 0.05685 0.05690 0.84451 D52 -1.00274 0.00000 0.00000 0.05316 0.05328 -0.94946 D53 1.49804 0.00003 0.00000 0.07505 0.07515 1.57319 D54 -1.21472 0.00005 0.00000 0.05992 0.05976 -1.15496 D55 -3.00508 0.00002 0.00000 0.05623 0.05615 -2.94893 D56 0.96060 0.00006 0.00000 0.04760 0.04750 1.00809 D57 -3.07259 -0.00001 0.00000 0.04194 0.04186 -3.03073 D58 -1.03702 -0.00008 0.00000 0.04218 0.04218 -0.99484 D59 -1.15808 0.00005 0.00000 0.04101 0.04108 -1.11700 D60 1.09191 -0.00002 0.00000 0.03535 0.03544 1.12736 D61 3.12749 -0.00008 0.00000 0.03559 0.03576 -3.11993 D62 3.07565 0.00008 0.00000 0.04575 0.04576 3.12142 D63 -0.95754 0.00001 0.00000 0.04009 0.04013 -0.91741 D64 1.07803 -0.00005 0.00000 0.04033 0.04045 1.11849 D65 -0.41682 0.00008 0.00000 0.10313 0.10267 -0.31415 D66 1.83719 -0.00003 0.00000 -0.01226 -0.01230 1.82490 D67 -2.32326 -0.00008 0.00000 -0.01854 -0.01856 -2.34183 D68 -0.24767 -0.00015 0.00000 -0.01856 -0.01866 -0.26633 D69 -1.82296 -0.00006 0.00000 -0.01019 -0.01016 -1.83312 D70 2.33948 -0.00002 0.00000 -0.00997 -0.00997 2.32951 D71 0.26121 0.00013 0.00000 -0.00378 -0.00369 0.25752 D72 0.04109 -0.00004 0.00000 -0.05497 -0.05506 -0.01397 D73 -1.75264 -0.00002 0.00000 -0.03128 -0.03089 -1.78354 D74 1.95352 -0.00006 0.00000 -0.04776 -0.04754 1.90597 D75 1.79858 -0.00005 0.00000 -0.03471 -0.03550 1.76308 D76 0.00485 -0.00002 0.00000 -0.01102 -0.01134 -0.00648 D77 -2.57217 -0.00007 0.00000 -0.02750 -0.02799 -2.60016 D78 -1.88998 -0.00004 0.00000 -0.04480 -0.04522 -1.93520 D79 2.59948 -0.00002 0.00000 -0.02111 -0.02106 2.57842 D80 0.02245 -0.00006 0.00000 -0.03759 -0.03771 -0.01525 D81 0.68283 -0.00003 0.00000 -0.04780 -0.04880 0.63403 D82 -1.23201 -0.00003 0.00000 -0.06331 -0.06350 -1.29552 D83 2.49046 -0.00005 0.00000 -0.05223 -0.05266 2.43780 D84 -2.15021 -0.00006 0.00000 0.02494 0.02514 -2.12507 D85 -0.17587 -0.00005 0.00000 0.02454 0.02445 -0.15142 D86 2.48694 -0.00004 0.00000 0.01352 0.01357 2.50051 D87 2.11572 0.00018 0.00000 0.03618 0.03562 2.15135 D88 0.14057 0.00013 0.00000 0.03408 0.03422 0.17479 D89 -2.50544 0.00010 0.00000 0.02043 0.02040 -2.48504 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.176974 0.001800 NO RMS Displacement 0.039269 0.001200 NO Predicted change in Energy=-8.181855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054014 -0.540203 0.069316 2 6 0 0.084065 0.869314 0.032433 3 6 0 0.448340 1.491031 -1.147509 4 6 0 1.469054 0.856355 -2.069582 5 6 0 1.423103 -0.701311 -2.040815 6 6 0 0.385031 -1.239066 -1.077095 7 1 0 -0.437509 -1.048301 0.895137 8 1 0 -0.385720 1.440866 0.829064 9 1 0 0.334536 2.570634 -1.232025 10 1 0 1.341893 1.235777 -3.092245 11 1 0 1.251120 -1.108471 -3.046580 12 1 0 0.224742 -2.315927 -1.102493 13 1 0 2.406174 -1.086524 -1.736828 14 1 0 2.466812 1.193715 -1.756431 15 6 0 -3.251896 0.225141 -1.358506 16 6 0 -1.357482 0.827275 -2.407889 17 6 0 -1.397968 -0.553286 -2.359224 18 1 0 -4.154757 0.219450 -1.994926 19 1 0 -0.989770 1.440934 -3.218492 20 1 0 -1.073780 -1.243551 -3.125730 21 1 0 -3.533493 0.272293 -0.301756 22 8 0 -2.483332 -0.951141 -1.590492 23 8 0 -2.431722 1.336837 -1.684796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410319 0.000000 3 C 2.400430 1.382567 0.000000 4 C 2.920204 2.517306 1.514889 0.000000 5 C 2.520518 2.925448 2.560180 1.558609 0.000000 6 C 1.382837 2.401437 2.731738 2.559478 1.515101 7 H 1.087079 2.166459 3.377179 4.006527 3.493150 8 H 2.166845 1.087193 2.145929 3.490557 4.012103 9 H 3.383709 2.134497 1.088870 2.219772 3.541856 10 H 3.848143 3.388221 2.155363 1.098167 2.205541 11 H 3.385971 3.841090 3.317881 2.205122 1.098599 12 H 2.134357 3.384318 3.813784 3.542167 2.218896 13 H 3.015506 3.513941 3.290015 2.182590 1.098739 14 H 3.487322 2.997125 2.129181 1.098816 2.182047 15 C 3.681504 3.671281 3.916470 4.815748 4.814506 16 C 3.162097 2.834607 2.300026 2.846859 3.194208 17 C 2.829528 3.152814 3.009374 3.207927 2.842839 18 H 4.748886 4.743429 4.850106 5.660254 5.653532 19 H 3.977948 3.471078 2.521832 2.776247 3.434835 20 H 3.460482 3.972254 3.702451 3.462811 2.775876 21 H 3.697033 3.681690 4.249189 5.337773 5.342291 22 O 3.059732 3.541111 3.841241 4.372405 3.940233 23 O 3.574783 3.081661 2.933804 3.949048 4.374982 6 7 8 9 10 6 C 0.000000 7 H 2.145382 0.000000 8 H 3.377800 2.490582 0.000000 9 H 3.813183 4.268204 2.458298 0.000000 10 H 3.331856 4.927728 4.289915 2.501406 0.000000 11 H 2.155467 4.288616 4.919246 4.203398 2.346449 12 H 1.089021 2.456823 4.268146 4.889510 4.221580 13 H 2.131558 3.874950 4.556992 4.233358 2.891874 14 H 3.273184 4.526868 3.857824 2.591816 1.746887 15 C 3.930691 3.823786 3.805051 4.287170 5.012996 16 C 3.012827 3.908211 3.434921 2.699052 2.814576 17 C 2.300703 3.429051 3.894415 3.745801 3.353342 18 H 4.855857 4.876227 4.865430 5.124825 5.696507 19 H 3.695681 4.839755 4.092381 2.641223 2.344073 20 H 2.514966 4.075578 4.829070 4.485251 3.461743 21 H 4.270853 3.572343 3.542992 4.594499 5.699519 22 O 2.928136 3.220743 3.996990 4.524575 4.655128 23 O 3.865058 4.040028 3.242906 3.062587 4.028808 11 12 13 14 15 11 H 0.000000 12 H 2.508162 0.000000 13 H 1.746449 2.583110 0.000000 14 H 2.905590 4.215697 2.281130 0.000000 15 C 4.990518 4.313883 5.820425 5.813786 0.000000 16 C 3.310565 3.753293 4.275284 3.896653 2.247793 17 C 2.792553 2.705451 3.891428 4.283911 2.245982 18 H 5.665056 5.138539 6.694625 6.697108 1.104636 19 H 3.398619 4.479564 4.485065 3.761210 3.170948 20 H 2.330165 2.632420 3.750172 4.511213 3.166122 21 H 5.686219 4.632968 6.259829 6.242496 1.094642 22 O 4.011369 3.071555 4.893569 5.397395 1.424130 23 O 4.625723 4.553961 5.411157 4.901148 1.419514 16 17 18 19 20 16 C 0.000000 17 C 1.382011 0.000000 18 H 2.892186 2.886126 0.000000 19 H 1.081141 2.209498 3.606422 0.000000 20 H 2.210000 1.081247 3.593259 2.687401 0.000000 21 H 3.078770 3.078186 1.804324 4.042721 4.040149 22 O 2.257972 1.388256 2.080267 3.256245 2.104590 23 O 1.391585 2.257447 2.076917 2.107672 3.252491 21 22 23 21 H 0.000000 22 O 2.064091 0.000000 23 O 2.063966 2.290502 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 -0.814099 0.725809 1.457518 2 6 0 -0.803357 -0.684330 1.477323 3 6 0 -1.091968 -1.363020 0.307889 4 6 0 -2.083338 -0.796023 -0.687395 5 6 0 -2.081898 0.762230 -0.720640 6 6 0 -1.107628 1.368393 0.268752 7 1 0 -0.377923 1.280692 2.284317 8 1 0 -0.357630 -1.209574 2.318415 9 1 0 -0.944375 -2.441291 0.273462 10 1 0 -1.895704 -1.211916 -1.686294 11 1 0 -1.872071 1.133951 -1.732923 12 1 0 -0.976094 2.447661 0.206733 13 1 0 -3.088970 1.129979 -0.480236 14 1 0 -3.085563 -1.150029 -0.408789 15 6 0 2.577783 0.002402 0.222495 16 6 0 0.754513 -0.696808 -0.890773 17 6 0 0.754411 0.685188 -0.897127 18 1 0 3.510290 0.009473 -0.369621 19 1 0 0.444121 -1.352853 -1.692102 20 1 0 0.449292 1.334506 -1.706066 21 1 0 2.808370 0.005696 1.292570 22 8 0 1.789333 1.145263 -0.094305 23 8 0 1.805634 -1.145180 -0.096659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508828 1.0006956 0.9293731 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 649.3334265555 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.018480 0.000291 -0.004339 Ang= 2.18 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490535139 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000303654 -0.000653357 0.000241744 2 6 0.000039992 0.000516524 0.000410288 3 6 -0.000059496 0.000286779 -0.000435655 4 6 -0.000083868 -0.000251323 0.000089972 5 6 -0.000260591 0.000357781 -0.000104675 6 6 0.000356440 -0.000087279 -0.000183746 7 1 -0.000111190 -0.000035780 -0.000047258 8 1 -0.000134523 -0.000014996 -0.000098510 9 1 0.000169144 0.000048803 -0.000007996 10 1 0.000046668 -0.000195469 -0.000120047 11 1 0.000052341 0.000077433 0.000057637 12 1 -0.000031092 0.000034852 -0.000086600 13 1 -0.000056533 0.000081405 0.000126656 14 1 -0.000067757 -0.000007079 0.000046489 15 6 -0.000023153 -0.001518692 0.001139753 16 6 0.000200067 0.000431477 -0.000400472 17 6 0.002089816 -0.001419150 -0.001036421 18 1 0.000649493 -0.000053632 -0.000428928 19 1 -0.000152009 0.000200974 -0.000107268 20 1 0.000275941 -0.000045183 -0.000091243 21 1 0.000223930 0.000110982 -0.000376689 22 8 -0.003114212 0.001204733 0.000793135 23 8 -0.000313062 0.000930199 0.000619837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114212 RMS 0.000631038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115384 RMS 0.000271199 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03804 0.00025 0.00081 0.00315 0.00381 Eigenvalues --- 0.00906 0.01135 0.01369 0.01436 0.01636 Eigenvalues --- 0.01856 0.01992 0.02331 0.02610 0.03081 Eigenvalues --- 0.03312 0.03667 0.03772 0.04007 0.04093 Eigenvalues --- 0.04522 0.04692 0.05208 0.05898 0.06186 Eigenvalues --- 0.06417 0.07327 0.07545 0.07907 0.08783 Eigenvalues --- 0.09318 0.09517 0.09903 0.10954 0.11717 Eigenvalues --- 0.11786 0.12326 0.13394 0.16207 0.17640 Eigenvalues --- 0.22397 0.23226 0.24943 0.25561 0.26936 Eigenvalues --- 0.28367 0.28944 0.30039 0.30381 0.31695 Eigenvalues --- 0.31820 0.32731 0.33875 0.35225 0.35320 Eigenvalues --- 0.35939 0.36045 0.36281 0.37287 0.39151 Eigenvalues --- 0.40804 0.41457 0.43382 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56597 -0.54691 -0.17520 0.15102 0.14007 D14 D17 D11 D83 D86 1 -0.12424 0.12386 -0.12372 0.12275 -0.11996 RFO step: Lambda0=3.471315626D-07 Lambda=-2.10247945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03914844 RMS(Int)= 0.00186988 Iteration 2 RMS(Cart)= 0.00224730 RMS(Int)= 0.00051489 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00051488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66512 0.00060 0.00000 0.00246 0.00232 2.66743 R2 2.61318 0.00011 0.00000 0.00020 0.00013 2.61331 R3 2.05428 0.00003 0.00000 -0.00025 -0.00025 2.05403 R4 2.61267 0.00030 0.00000 0.00066 0.00059 2.61326 R5 2.05450 -0.00002 0.00000 -0.00046 -0.00046 2.05404 R6 2.86273 0.00002 0.00000 -0.00090 -0.00081 2.86191 R7 2.05767 0.00003 0.00000 -0.00001 -0.00001 2.05766 R8 4.34642 0.00001 0.00000 -0.01006 -0.01003 4.33639 R9 2.94534 -0.00015 0.00000 -0.00363 -0.00327 2.94208 R10 2.07524 0.00002 0.00000 -0.00041 -0.00044 2.07480 R11 2.07646 -0.00005 0.00000 0.00003 0.00003 2.07649 R12 2.86313 -0.00012 0.00000 -0.00171 -0.00153 2.86159 R13 2.07605 -0.00009 0.00000 -0.00004 -0.00004 2.07602 R14 2.07632 -0.00004 0.00000 -0.00024 -0.00024 2.07607 R15 2.05795 -0.00003 0.00000 -0.00002 -0.00002 2.05793 R16 4.34770 0.00007 0.00000 -0.00187 -0.00188 4.34582 R17 4.42966 -0.00004 0.00000 0.06136 0.06127 4.49093 R18 2.08746 -0.00028 0.00000 0.00140 0.00140 2.08886 R19 2.06857 -0.00042 0.00000 -0.00381 -0.00381 2.06476 R20 2.69122 -0.00115 0.00000 -0.01795 -0.01781 2.67340 R21 2.68249 0.00061 0.00000 0.00526 0.00511 2.68760 R22 2.61162 0.00083 0.00000 0.00725 0.00705 2.61867 R23 2.04306 0.00011 0.00000 0.00147 0.00142 2.04448 R24 2.62971 0.00082 0.00000 0.00459 0.00443 2.63414 R25 2.04326 0.00018 0.00000 0.00060 0.00060 2.04386 R26 2.62342 0.00212 0.00000 0.01742 0.01759 2.64102 A1 2.06953 0.00001 0.00000 -0.00052 -0.00046 2.06907 A2 2.09051 0.00003 0.00000 0.00027 0.00023 2.09074 A3 2.09648 -0.00006 0.00000 -0.00093 -0.00097 2.09551 A4 2.06844 -0.00010 0.00000 -0.00044 -0.00038 2.06806 A5 2.09099 0.00008 0.00000 -0.00093 -0.00098 2.09001 A6 2.09763 0.00002 0.00000 0.00021 0.00018 2.09781 A7 2.10435 -0.00011 0.00000 -0.00283 -0.00289 2.10146 A8 2.07666 0.00004 0.00000 0.00046 0.00037 2.07702 A9 1.70221 0.00007 0.00000 -0.00355 -0.00349 1.69872 A10 2.02480 0.00005 0.00000 -0.00011 0.00002 2.02483 A11 1.64543 -0.00005 0.00000 0.00827 0.00814 1.65356 A12 1.73305 0.00003 0.00000 0.00139 0.00147 1.73451 A13 1.96883 0.00011 0.00000 0.00048 0.00028 1.96911 A14 1.92202 0.00004 0.00000 0.00347 0.00347 1.92550 A15 1.88570 -0.00006 0.00000 -0.00298 -0.00291 1.88279 A16 1.93807 -0.00008 0.00000 -0.00238 -0.00220 1.93587 A17 1.90535 -0.00002 0.00000 0.00009 0.00013 1.90548 A18 1.83844 0.00002 0.00000 0.00131 0.00122 1.83967 A19 1.96780 0.00019 0.00000 0.00123 0.00102 1.96882 A20 1.93704 -0.00009 0.00000 -0.00006 0.00003 1.93707 A21 1.90616 -0.00007 0.00000 0.00027 0.00030 1.90646 A22 1.92146 0.00002 0.00000 -0.00175 -0.00168 1.91979 A23 1.88873 -0.00013 0.00000 0.00054 0.00060 1.88933 A24 1.83736 0.00007 0.00000 -0.00030 -0.00033 1.83703 A25 2.10826 -0.00011 0.00000 0.00466 0.00452 2.11278 A26 2.07584 -0.00006 0.00000 0.00047 0.00038 2.07621 A27 1.69698 0.00011 0.00000 -0.00194 -0.00185 1.69512 A28 2.02303 0.00017 0.00000 -0.00180 -0.00160 2.02143 A29 1.64157 -0.00007 0.00000 -0.00727 -0.00735 1.63422 A30 1.73928 -0.00005 0.00000 0.00120 0.00120 1.74048 A31 1.76764 -0.00001 0.00000 -0.01932 -0.01930 1.74834 A32 1.92426 0.00043 0.00000 0.01012 0.01006 1.93432 A33 1.92089 -0.00042 0.00000 -0.00340 -0.00279 1.91810 A34 1.92181 -0.00046 0.00000 -0.00376 -0.00306 1.91875 A35 1.90887 0.00003 0.00000 0.00827 0.00902 1.91788 A36 1.91432 -0.00011 0.00000 -0.00581 -0.00513 1.90919 A37 1.87297 0.00053 0.00000 -0.00581 -0.00867 1.86430 A38 1.86710 0.00002 0.00000 0.00214 0.00222 1.86932 A39 1.55082 -0.00002 0.00000 0.00390 0.00389 1.55471 A40 1.78817 0.00002 0.00000 -0.01934 -0.01896 1.76921 A41 2.21852 -0.00008 0.00000 0.00036 0.00041 2.21893 A42 1.90168 0.00006 0.00000 -0.00038 -0.00131 1.90036 A43 2.03119 0.00001 0.00000 0.00636 0.00701 2.03820 A44 1.86992 -0.00008 0.00000 -0.00289 -0.00290 1.86702 A45 1.54320 -0.00002 0.00000 -0.00062 -0.00065 1.54255 A46 1.78430 0.00058 0.00000 0.00727 0.00796 1.79226 A47 2.21928 0.00004 0.00000 0.00593 0.00609 2.22537 A48 1.90571 -0.00061 0.00000 -0.01311 -0.01396 1.89175 A49 2.03086 0.00039 0.00000 0.00643 0.00686 2.03772 A50 1.82168 -0.00005 0.00000 -0.00465 -0.00475 1.81692 A51 1.84982 0.00021 0.00000 -0.00692 -0.01015 1.83967 A52 1.85323 -0.00013 0.00000 -0.01642 -0.02023 1.83300 D1 -0.00427 -0.00005 0.00000 -0.00539 -0.00541 -0.00968 D2 2.89428 -0.00007 0.00000 -0.01065 -0.01070 2.88358 D3 -2.90022 0.00004 0.00000 0.00008 0.00010 -2.90012 D4 -0.00167 0.00001 0.00000 -0.00518 -0.00519 -0.00686 D5 0.58040 -0.00001 0.00000 -0.00769 -0.00768 0.57272 D6 -2.98685 0.00004 0.00000 0.00074 0.00081 -2.98605 D7 -1.14964 0.00003 0.00000 0.00110 0.00120 -1.14845 D8 -2.80769 -0.00008 0.00000 -0.01300 -0.01304 -2.82073 D9 -0.09176 -0.00003 0.00000 -0.00457 -0.00455 -0.09631 D10 1.74545 -0.00005 0.00000 -0.00421 -0.00416 1.74129 D11 -0.58388 0.00006 0.00000 -0.00100 -0.00100 -0.58488 D12 2.98640 0.00011 0.00000 0.00553 0.00550 2.99190 D13 1.15311 0.00002 0.00000 0.00593 0.00579 1.15890 D14 2.80171 0.00008 0.00000 0.00445 0.00448 2.80619 D15 0.08880 0.00013 0.00000 0.01098 0.01098 0.09979 D16 -1.74449 0.00004 0.00000 0.01138 0.01128 -1.73321 D17 0.56566 0.00004 0.00000 0.02161 0.02159 0.58725 D18 2.74164 0.00004 0.00000 0.02150 0.02157 2.76322 D19 -1.54216 0.00004 0.00000 0.02323 0.02324 -1.51892 D20 -2.99248 -0.00001 0.00000 0.01542 0.01539 -2.97710 D21 -0.81650 -0.00001 0.00000 0.01530 0.01537 -0.80113 D22 1.18288 0.00000 0.00000 0.01703 0.01703 1.19992 D23 -1.20321 0.00001 0.00000 0.02123 0.02126 -1.18195 D24 0.97277 0.00001 0.00000 0.02112 0.02124 0.99402 D25 2.97215 0.00002 0.00000 0.02285 0.02291 2.99506 D26 -0.98369 -0.00005 0.00000 -0.00134 -0.00119 -0.98488 D27 3.05370 0.00004 0.00000 -0.00365 -0.00359 3.05011 D28 1.01537 0.00003 0.00000 -0.00939 -0.01001 1.00536 D29 1.13904 -0.00016 0.00000 -0.00317 -0.00311 1.13593 D30 -1.10675 -0.00007 0.00000 -0.00548 -0.00551 -1.11226 D31 3.13810 -0.00008 0.00000 -0.01122 -0.01193 3.12617 D32 -3.09773 -0.00011 0.00000 -0.00121 -0.00099 -3.09873 D33 0.93966 -0.00003 0.00000 -0.00352 -0.00339 0.93627 D34 -1.09867 -0.00003 0.00000 -0.00925 -0.00981 -1.10848 D35 -0.01889 -0.00004 0.00000 -0.03198 -0.03200 -0.05088 D36 2.14601 0.00006 0.00000 -0.03341 -0.03342 2.11259 D37 -2.11917 0.00005 0.00000 -0.03365 -0.03362 -2.15279 D38 -2.18608 -0.00011 0.00000 -0.03508 -0.03510 -2.22118 D39 -0.02118 0.00000 0.00000 -0.03651 -0.03652 -0.05770 D40 1.99682 -0.00002 0.00000 -0.03675 -0.03672 1.96010 D41 2.07768 -0.00007 0.00000 -0.03536 -0.03540 2.04228 D42 -2.04061 0.00004 0.00000 -0.03679 -0.03682 -2.07743 D43 -0.02260 0.00002 0.00000 -0.03703 -0.03703 -0.05963 D44 -0.63487 0.00002 0.00000 -0.01035 -0.01028 -0.64515 D45 1.55868 0.00013 0.00000 -0.00890 -0.00896 1.54972 D46 -2.66408 0.00007 0.00000 -0.00926 -0.00923 -2.67331 D47 -0.53706 0.00000 0.00000 0.02697 0.02701 -0.51006 D48 3.01797 0.00001 0.00000 0.01832 0.01837 3.03634 D49 1.22399 0.00007 0.00000 0.02104 0.02107 1.24507 D50 -2.71052 -0.00004 0.00000 0.02747 0.02750 -2.68303 D51 0.84451 -0.00003 0.00000 0.01882 0.01886 0.86337 D52 -0.94946 0.00003 0.00000 0.02154 0.02156 -0.92790 D53 1.57319 -0.00006 0.00000 0.02845 0.02845 1.60164 D54 -1.15496 -0.00006 0.00000 0.01981 0.01981 -1.13515 D55 -2.94893 0.00001 0.00000 0.02252 0.02251 -2.92643 D56 1.00809 -0.00001 0.00000 0.00239 0.00230 1.01039 D57 -3.03073 0.00001 0.00000 0.00788 0.00794 -3.02279 D58 -0.99484 0.00045 0.00000 0.01491 0.01548 -0.97936 D59 -1.11700 0.00010 0.00000 -0.00065 -0.00063 -1.11763 D60 1.12736 0.00012 0.00000 0.00484 0.00502 1.13238 D61 -3.11993 0.00055 0.00000 0.01186 0.01255 -3.10738 D62 3.12142 -0.00005 0.00000 0.00265 0.00248 3.12390 D63 -0.91741 -0.00004 0.00000 0.00814 0.00813 -0.90928 D64 1.11849 0.00040 0.00000 0.01516 0.01566 1.13415 D65 -0.31415 -0.00011 0.00000 0.01415 0.01403 -0.30012 D66 1.82490 -0.00028 0.00000 -0.14012 -0.14061 1.68429 D67 -2.34183 0.00001 0.00000 -0.12444 -0.12405 -2.46588 D68 -0.26633 0.00020 0.00000 -0.13016 -0.13024 -0.39657 D69 -1.83312 0.00043 0.00000 0.15168 0.15201 -1.68111 D70 2.32951 0.00026 0.00000 0.14528 0.14479 2.47429 D71 0.25752 -0.00002 0.00000 0.14196 0.14180 0.39932 D72 -0.01397 0.00003 0.00000 -0.00105 -0.00108 -0.01505 D73 -1.78354 0.00010 0.00000 -0.00057 -0.00061 -1.78415 D74 1.90597 0.00038 0.00000 -0.00004 0.00039 1.90636 D75 1.76308 -0.00002 0.00000 0.00613 0.00619 1.76927 D76 -0.00648 0.00005 0.00000 0.00661 0.00666 0.00018 D77 -2.60016 0.00033 0.00000 0.00714 0.00766 -2.59250 D78 -1.93520 -0.00003 0.00000 0.02032 0.02022 -1.91498 D79 2.57842 0.00004 0.00000 0.02080 0.02069 2.59911 D80 -0.01525 0.00032 0.00000 0.02134 0.02169 0.00643 D81 0.63403 0.00008 0.00000 -0.00633 -0.00626 0.62777 D82 -1.29552 0.00009 0.00000 -0.01228 -0.01233 -1.30785 D83 2.43780 0.00009 0.00000 -0.02541 -0.02489 2.41291 D84 -2.12507 -0.00009 0.00000 -0.09298 -0.09231 -2.21738 D85 -0.15142 -0.00004 0.00000 -0.09976 -0.09906 -0.25048 D86 2.50051 -0.00009 0.00000 -0.08914 -0.08869 2.41182 D87 2.15135 -0.00038 0.00000 0.06280 0.06235 2.21370 D88 0.17479 -0.00033 0.00000 0.06769 0.06730 0.24209 D89 -2.48504 -0.00001 0.00000 0.06746 0.06752 -2.41752 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.262068 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-1.239382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085345 -0.538405 0.079364 2 6 0 0.106771 0.872372 0.037999 3 6 0 0.455980 1.492325 -1.147778 4 6 0 1.472391 0.857870 -2.074039 5 6 0 1.414435 -0.697861 -2.059340 6 6 0 0.403022 -1.238206 -1.070326 7 1 0 -0.395058 -1.047039 0.911200 8 1 0 -0.363042 1.442517 0.835290 9 1 0 0.340144 2.571625 -1.233336 10 1 0 1.352314 1.244972 -3.094430 11 1 0 1.206729 -1.093343 -3.062998 12 1 0 0.248103 -2.315937 -1.091358 13 1 0 2.403364 -1.094312 -1.791397 14 1 0 2.471243 1.184886 -1.753445 15 6 0 -3.273918 0.223547 -1.382820 16 6 0 -1.363444 0.822430 -2.375242 17 6 0 -1.402412 -0.561811 -2.323944 18 1 0 -4.092070 0.222128 -2.126115 19 1 0 -1.014349 1.436064 -3.195047 20 1 0 -1.091782 -1.258177 -3.090996 21 1 0 -3.672174 0.277541 -0.366795 22 8 0 -2.487547 -0.943209 -1.530086 23 8 0 -2.412590 1.331867 -1.611829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411545 0.000000 3 C 2.401481 1.382879 0.000000 4 C 2.917297 2.515120 1.514459 0.000000 5 C 2.523085 2.928215 2.558612 1.556879 0.000000 6 C 1.382906 2.402226 2.732143 2.558227 1.514291 7 H 1.086944 2.167591 3.378169 4.003461 3.495754 8 H 2.167147 1.086951 2.146121 3.489243 4.014912 9 H 3.385320 2.134998 1.088865 2.219397 3.539198 10 H 3.854687 3.391507 2.157325 1.097937 2.202242 11 H 3.382292 3.832770 3.304145 2.203599 1.098580 12 H 2.134643 3.385371 3.814349 3.540847 2.217091 13 H 3.030180 3.533959 3.301097 2.181195 1.098611 14 H 3.467193 2.982895 2.126650 1.098830 2.180631 15 C 3.742084 3.724078 3.946793 4.838139 4.825694 16 C 3.158472 2.826262 2.294718 2.852006 3.182404 17 C 2.826633 3.148537 3.009395 3.215966 2.832517 18 H 4.784698 4.768278 4.822375 5.600902 5.583228 19 H 3.978645 3.468032 2.521179 2.788341 3.426727 20 H 3.457583 3.970689 3.706336 3.476613 2.767561 21 H 3.870887 3.846831 4.373475 5.451422 5.448826 22 O 3.061693 3.533512 3.839575 4.384162 3.945347 23 O 3.549327 3.046350 2.910289 3.940988 4.355018 6 7 8 9 10 6 C 0.000000 7 H 2.144744 0.000000 8 H 3.377056 2.490919 0.000000 9 H 3.813836 4.270163 2.459384 0.000000 10 H 3.341306 4.934744 4.292338 2.499634 0.000000 11 H 2.153525 4.285104 4.908301 4.186959 2.343054 12 H 1.089012 2.456420 4.267487 4.890491 4.232216 13 H 2.131200 3.890685 4.581264 4.243513 2.876604 14 H 3.258154 4.505275 3.847219 2.595215 1.747529 15 C 3.969164 3.894194 3.857344 4.312454 5.037354 16 C 3.011550 3.902997 3.419477 2.695524 2.840971 17 C 2.299709 3.422917 3.883089 3.747580 3.383287 18 H 4.842842 4.950148 4.915783 5.095264 5.623625 19 H 3.697986 4.838449 4.082629 2.640542 2.376496 20 H 2.513553 4.067871 4.820843 4.490958 3.498481 21 H 4.404506 3.758626 3.708441 4.702383 5.798395 22 O 2.941733 3.217012 3.974948 4.520836 4.688266 23 O 3.850477 4.011895 3.193944 3.042663 4.047240 11 12 13 14 15 11 H 0.000000 12 H 2.510192 0.000000 13 H 1.746112 2.574407 0.000000 14 H 2.916206 4.199581 2.280525 0.000000 15 C 4.963204 4.351845 5.842534 5.836815 0.000000 16 C 3.278564 3.754303 4.266570 3.901645 2.234607 17 C 2.763394 2.705629 3.879574 4.287380 2.237193 18 H 5.539448 5.133186 6.635940 6.644010 1.105379 19 H 3.368757 4.482946 4.478147 3.780299 3.140066 20 H 2.304584 2.629202 3.732540 4.522472 3.142465 21 H 5.740429 4.756016 6.389337 6.362990 1.092625 22 O 4.002503 3.092029 4.900216 5.400766 1.414703 23 O 4.592059 4.544959 5.395553 4.888096 1.422218 16 17 18 19 20 16 C 0.000000 17 C 1.385739 0.000000 18 H 2.804964 2.808550 0.000000 19 H 1.081894 2.213802 3.476870 0.000000 20 H 2.216986 1.081566 3.481956 2.697361 0.000000 21 H 3.108214 3.112356 1.809583 4.050335 4.054395 22 O 2.257294 1.397566 2.070690 3.256278 2.117499 23 O 1.393927 2.261323 2.077659 2.114832 3.262023 21 22 23 21 H 0.000000 22 O 2.060781 0.000000 23 O 2.061132 2.277778 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 -0.830524 0.707362 1.466237 2 6 0 -0.814341 -0.704090 1.464702 3 6 0 -1.096608 -1.365751 0.283649 4 6 0 -2.088204 -0.784471 -0.702472 5 6 0 -2.070441 0.772060 -0.730210 6 6 0 -1.116346 1.366321 0.284498 7 1 0 -0.399245 1.251458 2.302542 8 1 0 -0.364776 -1.239216 2.297164 9 1 0 -0.949855 -2.443547 0.234196 10 1 0 -1.914759 -1.196389 -1.705320 11 1 0 -1.830057 1.144942 -1.735224 12 1 0 -0.988075 2.446792 0.238939 13 1 0 -3.079680 1.149357 -0.515663 14 1 0 -3.091244 -1.128911 -0.414900 15 6 0 2.606522 -0.005263 0.169291 16 6 0 0.756113 -0.682015 -0.884967 17 6 0 0.757698 0.703662 -0.872008 18 1 0 3.455450 -0.002705 -0.538648 19 1 0 0.458129 -1.327210 -1.700703 20 1 0 0.462619 1.369986 -1.671212 21 1 0 2.962152 -0.020456 1.202310 22 8 0 1.797814 1.135641 -0.044516 23 8 0 1.784202 -1.142015 -0.063709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9609104 0.9982798 0.9263674 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 649.3563853448 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006185 0.000754 0.001132 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490417872 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000119821 0.000627853 -0.000084383 2 6 -0.000077708 -0.000470546 0.000156030 3 6 -0.000227939 0.000023492 -0.000261687 4 6 0.000184508 0.000067513 0.000082472 5 6 0.000246458 -0.000142561 -0.000023198 6 6 -0.000685095 -0.000223589 -0.000292035 7 1 0.000041486 0.000011960 0.000031585 8 1 0.000049278 -0.000007720 0.000011139 9 1 -0.000009691 -0.000002722 0.000009077 10 1 -0.000142035 0.000057923 -0.000022076 11 1 0.000151383 -0.000027006 0.000015211 12 1 -0.000052902 0.000001357 0.000031730 13 1 0.000022336 0.000015598 0.000096961 14 1 0.000017402 0.000011724 -0.000094378 15 6 0.000652442 0.002610465 0.000017114 16 6 0.001685639 -0.000540497 0.000360714 17 6 -0.002121555 0.001315690 0.001471932 18 1 0.000012069 0.000315064 0.000234165 19 1 0.000139570 0.000059506 0.000191272 20 1 -0.000283422 0.000103987 -0.000053008 21 1 0.000159569 -0.000325996 0.000225695 22 8 0.002203866 -0.002971442 -0.000941694 23 8 -0.002085481 -0.000510052 -0.001162637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971442 RMS 0.000775761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840321 RMS 0.000288797 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03803 0.00040 0.00213 0.00313 0.00390 Eigenvalues --- 0.00907 0.01139 0.01369 0.01436 0.01636 Eigenvalues --- 0.01864 0.01992 0.02348 0.02615 0.03096 Eigenvalues --- 0.03312 0.03669 0.03772 0.04007 0.04094 Eigenvalues --- 0.04525 0.04695 0.05209 0.05899 0.06188 Eigenvalues --- 0.06417 0.07327 0.07545 0.07905 0.08796 Eigenvalues --- 0.09361 0.09524 0.09867 0.10961 0.11714 Eigenvalues --- 0.11782 0.12318 0.13393 0.16208 0.17644 Eigenvalues --- 0.22268 0.23078 0.24925 0.25278 0.26926 Eigenvalues --- 0.28261 0.28629 0.30036 0.30378 0.31689 Eigenvalues --- 0.31711 0.32730 0.33875 0.35223 0.35318 Eigenvalues --- 0.35936 0.36045 0.36210 0.37174 0.39147 Eigenvalues --- 0.40765 0.41392 0.43379 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56602 -0.54748 -0.17450 0.15358 0.13997 D17 D86 D14 D11 D83 1 0.12480 -0.12400 -0.12389 -0.12356 0.12181 RFO step: Lambda0=2.957814056D-06 Lambda=-3.56754811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02966373 RMS(Int)= 0.00097711 Iteration 2 RMS(Cart)= 0.00117572 RMS(Int)= 0.00028444 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66743 -0.00033 0.00000 -0.00016 -0.00024 2.66720 R2 2.61331 0.00012 0.00000 -0.00025 -0.00028 2.61303 R3 2.05403 0.00000 0.00000 0.00028 0.00028 2.05431 R4 2.61326 0.00018 0.00000 0.00023 0.00019 2.61346 R5 2.05404 -0.00002 0.00000 0.00021 0.00021 2.05425 R6 2.86191 -0.00004 0.00000 0.00051 0.00053 2.86244 R7 2.05766 0.00000 0.00000 0.00007 0.00007 2.05772 R8 4.33639 -0.00028 0.00000 0.00503 0.00506 4.34145 R9 2.94208 0.00001 0.00000 0.00104 0.00124 2.94332 R10 2.07480 0.00004 0.00000 0.00056 0.00055 2.07535 R11 2.07649 -0.00001 0.00000 -0.00020 -0.00020 2.07629 R12 2.86159 0.00019 0.00000 0.00042 0.00052 2.86212 R13 2.07602 -0.00003 0.00000 -0.00036 -0.00036 2.07566 R14 2.07607 0.00004 0.00000 0.00020 0.00020 2.07627 R15 2.05793 0.00001 0.00000 -0.00016 -0.00016 2.05778 R16 4.34582 -0.00021 0.00000 0.00806 0.00803 4.35385 R17 4.49093 0.00004 0.00000 -0.04617 -0.04620 4.44473 R18 2.08886 -0.00017 0.00000 -0.00175 -0.00175 2.08711 R19 2.06476 0.00013 0.00000 0.00191 0.00191 2.06667 R20 2.67340 0.00184 0.00000 0.01053 0.01056 2.68396 R21 2.68760 -0.00132 0.00000 -0.00304 -0.00310 2.68451 R22 2.61867 -0.00023 0.00000 -0.00386 -0.00398 2.61469 R23 2.04448 -0.00003 0.00000 -0.00072 -0.00077 2.04372 R24 2.63414 0.00021 0.00000 -0.00098 -0.00103 2.63311 R25 2.04386 -0.00011 0.00000 -0.00040 -0.00040 2.04347 R26 2.64102 -0.00149 0.00000 -0.00866 -0.00860 2.63242 A1 2.06907 0.00006 0.00000 0.00036 0.00038 2.06945 A2 2.09074 -0.00004 0.00000 -0.00056 -0.00057 2.09017 A3 2.09551 -0.00001 0.00000 0.00056 0.00055 2.09606 A4 2.06806 0.00001 0.00000 0.00027 0.00028 2.06834 A5 2.09001 -0.00002 0.00000 0.00031 0.00030 2.09031 A6 2.09781 0.00001 0.00000 -0.00064 -0.00064 2.09717 A7 2.10146 0.00000 0.00000 0.00229 0.00225 2.10371 A8 2.07702 0.00004 0.00000 0.00008 0.00004 2.07706 A9 1.69872 -0.00014 0.00000 0.00164 0.00170 1.70042 A10 2.02483 -0.00004 0.00000 -0.00081 -0.00073 2.02410 A11 1.65356 0.00011 0.00000 -0.00572 -0.00583 1.64774 A12 1.73451 0.00004 0.00000 0.00032 0.00037 1.73488 A13 1.96911 -0.00002 0.00000 0.00030 0.00013 1.96924 A14 1.92550 -0.00005 0.00000 -0.00174 -0.00177 1.92373 A15 1.88279 0.00001 0.00000 0.00185 0.00192 1.88471 A16 1.93587 0.00000 0.00000 0.00041 0.00059 1.93646 A17 1.90548 0.00003 0.00000 -0.00009 -0.00007 1.90541 A18 1.83967 0.00002 0.00000 -0.00075 -0.00080 1.83886 A19 1.96882 -0.00002 0.00000 0.00047 0.00027 1.96909 A20 1.93707 -0.00004 0.00000 -0.00032 -0.00023 1.93684 A21 1.90646 0.00004 0.00000 -0.00089 -0.00086 1.90560 A22 1.91979 0.00000 0.00000 0.00221 0.00226 1.92205 A23 1.88933 0.00003 0.00000 -0.00236 -0.00229 1.88703 A24 1.83703 -0.00002 0.00000 0.00082 0.00079 1.83782 A25 2.11278 -0.00010 0.00000 -0.00476 -0.00485 2.10793 A26 2.07621 0.00014 0.00000 0.00090 0.00085 2.07706 A27 1.69512 -0.00012 0.00000 0.00142 0.00151 1.69663 A28 2.02143 -0.00008 0.00000 0.00183 0.00196 2.02339 A29 1.63422 0.00021 0.00000 0.00673 0.00664 1.64086 A30 1.74048 -0.00001 0.00000 -0.00330 -0.00330 1.73717 A31 1.74834 -0.00008 0.00000 0.01621 0.01617 1.76451 A32 1.93432 0.00004 0.00000 -0.00413 -0.00417 1.93016 A33 1.91810 0.00006 0.00000 -0.00081 -0.00045 1.91765 A34 1.91875 -0.00038 0.00000 -0.00176 -0.00135 1.91740 A35 1.91788 -0.00033 0.00000 -0.00586 -0.00547 1.91241 A36 1.90919 0.00013 0.00000 0.00310 0.00346 1.91265 A37 1.86430 0.00050 0.00000 0.00996 0.00839 1.87269 A38 1.86932 0.00016 0.00000 0.00068 0.00072 1.87003 A39 1.55471 -0.00006 0.00000 -0.00436 -0.00435 1.55036 A40 1.76921 0.00010 0.00000 0.01364 0.01383 1.78304 A41 2.21893 0.00008 0.00000 0.00068 0.00067 2.21960 A42 1.90036 -0.00016 0.00000 0.00165 0.00115 1.90151 A43 2.03820 -0.00003 0.00000 -0.00715 -0.00676 2.03143 A44 1.86702 -0.00008 0.00000 -0.00030 -0.00033 1.86669 A45 1.54255 0.00016 0.00000 0.00076 0.00073 1.54328 A46 1.79226 -0.00053 0.00000 -0.00425 -0.00386 1.78840 A47 2.22537 -0.00029 0.00000 -0.00344 -0.00335 2.22202 A48 1.89175 0.00090 0.00000 0.00992 0.00945 1.90120 A49 2.03772 -0.00046 0.00000 -0.00531 -0.00507 2.03265 A50 1.81692 0.00006 0.00000 -0.00035 -0.00051 1.81641 A51 1.83967 -0.00094 0.00000 0.01042 0.00854 1.84822 A52 1.83300 -0.00016 0.00000 0.01700 0.01495 1.84795 D1 -0.00968 -0.00001 0.00000 0.00695 0.00692 -0.00276 D2 2.88358 -0.00001 0.00000 0.00658 0.00655 2.89013 D3 -2.90012 -0.00003 0.00000 0.00525 0.00525 -2.89487 D4 -0.00686 -0.00003 0.00000 0.00489 0.00488 -0.00198 D5 0.57272 0.00008 0.00000 0.00587 0.00584 0.57857 D6 -2.98605 -0.00002 0.00000 0.00079 0.00082 -2.98523 D7 -1.14845 -0.00007 0.00000 -0.00197 -0.00191 -1.15036 D8 -2.82073 0.00009 0.00000 0.00741 0.00736 -2.81337 D9 -0.09631 -0.00001 0.00000 0.00233 0.00233 -0.09398 D10 1.74129 -0.00006 0.00000 -0.00044 -0.00040 1.74089 D11 -0.58488 -0.00008 0.00000 0.00072 0.00075 -0.58414 D12 2.99190 -0.00005 0.00000 -0.00310 -0.00310 2.98880 D13 1.15890 -0.00003 0.00000 -0.00450 -0.00458 1.15432 D14 2.80619 -0.00007 0.00000 0.00094 0.00098 2.80717 D15 0.09979 -0.00005 0.00000 -0.00287 -0.00287 0.09692 D16 -1.73321 -0.00002 0.00000 -0.00427 -0.00435 -1.73756 D17 0.58725 0.00001 0.00000 -0.02208 -0.02210 0.56515 D18 2.76322 -0.00004 0.00000 -0.02265 -0.02258 2.74064 D19 -1.51892 -0.00003 0.00000 -0.02342 -0.02340 -1.54232 D20 -2.97710 0.00001 0.00000 -0.01819 -0.01821 -2.99530 D21 -0.80113 -0.00004 0.00000 -0.01876 -0.01870 -0.81982 D22 1.19992 -0.00003 0.00000 -0.01953 -0.01952 1.18040 D23 -1.18195 0.00010 0.00000 -0.02096 -0.02095 -1.20290 D24 0.99402 0.00006 0.00000 -0.02153 -0.02144 0.97258 D25 2.99506 0.00006 0.00000 -0.02230 -0.02226 2.97280 D26 -0.98488 0.00009 0.00000 -0.00502 -0.00495 -0.98983 D27 3.05011 -0.00001 0.00000 -0.00424 -0.00417 3.04594 D28 1.00536 0.00002 0.00000 0.00286 0.00256 1.00792 D29 1.13593 0.00009 0.00000 -0.00354 -0.00353 1.13240 D30 -1.11226 -0.00002 0.00000 -0.00276 -0.00275 -1.11501 D31 3.12617 0.00002 0.00000 0.00434 0.00398 3.13015 D32 -3.09873 0.00008 0.00000 -0.00563 -0.00554 -3.10427 D33 0.93627 -0.00002 0.00000 -0.00485 -0.00476 0.93151 D34 -1.10848 0.00001 0.00000 0.00225 0.00196 -1.10652 D35 -0.05088 0.00007 0.00000 0.03234 0.03234 -0.01855 D36 2.11259 0.00003 0.00000 0.03536 0.03534 2.14794 D37 -2.15279 0.00002 0.00000 0.03565 0.03566 -2.11713 D38 -2.22118 0.00015 0.00000 0.03409 0.03412 -2.18705 D39 -0.05770 0.00011 0.00000 0.03711 0.03713 -0.02057 D40 1.96010 0.00009 0.00000 0.03739 0.03745 1.99755 D41 2.04228 0.00010 0.00000 0.03482 0.03480 2.07708 D42 -2.07743 0.00006 0.00000 0.03783 0.03781 -2.03963 D43 -0.05963 0.00005 0.00000 0.03812 0.03812 -0.02151 D44 -0.64515 0.00003 0.00000 0.01597 0.01607 -0.62908 D45 1.54972 -0.00002 0.00000 0.01539 0.01537 1.56509 D46 -2.67331 0.00003 0.00000 0.01506 0.01513 -2.65818 D47 -0.51006 -0.00011 0.00000 -0.02657 -0.02653 -0.53658 D48 3.03634 -0.00006 0.00000 -0.02150 -0.02147 3.01488 D49 1.24507 -0.00014 0.00000 -0.02153 -0.02150 1.22357 D50 -2.68303 -0.00005 0.00000 -0.02818 -0.02815 -2.71117 D51 0.86337 0.00000 0.00000 -0.02310 -0.02308 0.84029 D52 -0.92790 -0.00008 0.00000 -0.02314 -0.02312 -0.95102 D53 1.60164 -0.00004 0.00000 -0.02902 -0.02902 1.57262 D54 -1.13515 0.00001 0.00000 -0.02394 -0.02395 -1.15910 D55 -2.92643 -0.00007 0.00000 -0.02398 -0.02398 -2.95041 D56 1.01039 0.00011 0.00000 -0.00712 -0.00717 1.00323 D57 -3.02279 -0.00016 0.00000 -0.01057 -0.01054 -3.03332 D58 -0.97936 -0.00063 0.00000 -0.01621 -0.01589 -0.99525 D59 -1.11763 0.00019 0.00000 -0.00375 -0.00372 -1.12135 D60 1.13238 -0.00008 0.00000 -0.00720 -0.00709 1.12529 D61 -3.10738 -0.00055 0.00000 -0.01283 -0.01244 -3.11982 D62 3.12390 0.00022 0.00000 -0.00661 -0.00669 3.11721 D63 -0.90928 -0.00004 0.00000 -0.01006 -0.01006 -0.91934 D64 1.13415 -0.00052 0.00000 -0.01569 -0.01541 1.11874 D65 -0.30012 0.00002 0.00000 -0.02406 -0.02419 -0.32431 D66 1.68429 0.00007 0.00000 0.10134 0.10106 1.78535 D67 -2.46588 -0.00007 0.00000 0.09180 0.09202 -2.37386 D68 -0.39657 0.00019 0.00000 0.09807 0.09800 -0.29856 D69 -1.68111 -0.00056 0.00000 -0.10668 -0.10649 -1.78760 D70 2.47429 -0.00045 0.00000 -0.10243 -0.10269 2.37161 D71 0.39932 -0.00040 0.00000 -0.10279 -0.10285 0.29647 D72 -0.01505 -0.00011 0.00000 0.00724 0.00722 -0.00783 D73 -1.78415 -0.00012 0.00000 0.00808 0.00807 -1.77608 D74 1.90636 -0.00035 0.00000 0.00667 0.00688 1.91324 D75 1.76927 0.00000 0.00000 0.00230 0.00230 1.77157 D76 0.00018 -0.00002 0.00000 0.00313 0.00315 0.00333 D77 -2.59250 -0.00025 0.00000 0.00172 0.00196 -2.59054 D78 -1.91498 -0.00023 0.00000 -0.00943 -0.00950 -1.92448 D79 2.59911 -0.00025 0.00000 -0.00860 -0.00865 2.59046 D80 0.00643 -0.00048 0.00000 -0.01001 -0.00984 -0.00341 D81 0.62777 -0.00001 0.00000 0.01147 0.01150 0.63927 D82 -1.30785 -0.00019 0.00000 0.01391 0.01390 -1.29395 D83 2.41291 0.00008 0.00000 0.02390 0.02418 2.43709 D84 -2.21738 0.00027 0.00000 0.06055 0.06085 -2.15653 D85 -0.25048 0.00044 0.00000 0.06812 0.06844 -0.18204 D86 2.41182 0.00029 0.00000 0.06015 0.06035 2.47217 D87 2.21370 -0.00002 0.00000 -0.05289 -0.05312 2.16058 D88 0.24209 -0.00003 0.00000 -0.05444 -0.05462 0.18747 D89 -2.41752 -0.00023 0.00000 -0.05567 -0.05562 -2.47315 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.185492 0.001800 NO RMS Displacement 0.029611 0.001200 NO Predicted change in Energy=-1.964761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062581 -0.539349 0.071896 2 6 0 0.093010 0.871218 0.033430 3 6 0 0.452511 1.491670 -1.149126 4 6 0 1.469197 0.855039 -2.074047 5 6 0 1.423600 -0.701509 -2.042448 6 6 0 0.390118 -1.239376 -1.074705 7 1 0 -0.429984 -1.046089 0.897950 8 1 0 -0.377843 1.443075 0.829031 9 1 0 0.341045 2.571522 -1.233961 10 1 0 1.338958 1.231014 -3.097663 11 1 0 1.249498 -1.110193 -3.047001 12 1 0 0.228483 -2.315935 -1.100405 13 1 0 2.407560 -1.085437 -1.739794 14 1 0 2.467796 1.193120 -1.764695 15 6 0 -3.259750 0.222107 -1.363137 16 6 0 -1.359830 0.828252 -2.395450 17 6 0 -1.399959 -0.554153 -2.353111 18 1 0 -4.138013 0.225105 -2.032805 19 1 0 -1.000621 1.447038 -3.206430 20 1 0 -1.076757 -1.243126 -3.121348 21 1 0 -3.574015 0.264338 -0.316481 22 8 0 -2.489871 -0.951223 -1.581799 23 8 0 -2.426259 1.334736 -1.655367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411420 0.000000 3 C 2.401662 1.382982 0.000000 4 C 2.920267 2.517064 1.514737 0.000000 5 C 2.519746 2.924587 2.559506 1.557537 0.000000 6 C 1.382756 2.402259 2.732772 2.559233 1.514566 7 H 1.087093 2.167253 3.377801 4.006738 3.492914 8 H 2.167309 1.087062 2.145917 3.490732 4.011213 9 H 3.385310 2.135142 1.088900 2.219186 3.540948 10 H 3.848303 3.389039 2.156508 1.098230 2.203473 11 H 3.385581 3.840900 3.317651 2.203871 1.098390 12 H 2.134964 3.385540 3.814501 3.541529 2.218585 13 H 3.013197 3.511405 3.288249 2.181215 1.098717 14 H 3.487058 2.996078 2.128245 1.098725 2.181081 15 C 3.698245 3.689545 3.929182 4.823788 4.821648 16 C 3.159333 2.830556 2.297395 2.847352 3.195663 17 C 2.831943 3.155347 3.011082 3.208700 2.844417 18 H 4.760163 4.752720 4.843344 5.642634 5.638283 19 H 3.977883 3.467605 2.519143 2.780783 3.442086 20 H 3.462688 3.973844 3.702355 3.461361 2.776537 21 H 3.744541 3.733339 4.290986 5.373263 5.374754 22 O 3.069098 3.549864 3.848707 4.379397 3.948393 23 O 3.562297 3.068159 2.927153 3.947148 4.372360 6 7 8 9 10 6 C 0.000000 7 H 2.145063 0.000000 8 H 3.377798 2.490663 0.000000 9 H 3.814540 4.269267 2.458888 0.000000 10 H 3.330989 4.927402 4.290840 2.503234 0.000000 11 H 2.155267 4.288054 4.918439 4.203264 2.343464 12 H 1.088928 2.457542 4.268549 4.890577 4.219366 13 H 2.129815 3.874390 4.555294 4.230804 2.889925 14 H 3.272594 4.527788 3.858440 2.589352 1.747144 15 C 3.942164 3.837761 3.821223 4.301413 5.017429 16 C 3.013598 3.901827 3.426307 2.698337 2.817584 17 C 2.303959 3.428156 3.893542 3.748791 3.353036 18 H 4.854547 4.894358 4.879799 5.119158 5.669479 19 H 3.700706 4.836036 4.083236 2.637265 2.352047 20 H 2.518032 4.075770 4.828007 4.485971 3.457979 21 H 4.307019 3.616213 3.594042 4.636007 5.727718 22 O 2.938454 3.225103 4.000678 4.532638 4.660466 23 O 3.859430 4.021551 3.221798 3.060260 4.033340 11 12 13 14 15 11 H 0.000000 12 H 2.507094 0.000000 13 H 1.746571 2.582890 0.000000 14 H 2.904102 4.215361 2.279489 0.000000 15 C 4.994371 4.321857 5.828374 5.823134 0.000000 16 C 3.315220 3.753104 4.276134 3.896370 2.245613 17 C 2.794690 2.706468 3.893023 4.284708 2.245317 18 H 5.642418 5.137366 6.681908 6.681739 1.104450 19 H 3.409968 4.483971 4.492232 3.764703 3.162570 20 H 2.331236 2.634156 3.751537 4.509951 3.162859 21 H 5.710636 4.661688 6.294995 6.281994 1.093634 22 O 4.019325 3.079550 4.901817 5.404639 1.420292 23 O 4.628770 4.547860 5.406493 4.897323 1.420580 16 17 18 19 20 16 C 0.000000 17 C 1.383635 0.000000 18 H 2.865937 2.864747 0.000000 19 H 1.081488 2.211874 3.565634 0.000000 20 H 2.213068 1.081357 3.565377 2.692586 0.000000 21 H 3.089131 3.089386 1.807042 4.046349 4.046731 22 O 2.259547 1.393016 2.074494 3.257138 2.110050 23 O 1.393384 2.260097 2.074571 2.109704 3.258163 21 22 23 21 H 0.000000 22 O 2.062520 0.000000 23 O 2.062938 2.288027 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 -0.817653 0.711994 1.464167 2 6 0 -0.809184 -0.699391 1.469264 3 6 0 -1.096340 -1.365438 0.291740 4 6 0 -2.084843 -0.785813 -0.698878 5 6 0 -2.081677 0.771640 -0.714779 6 6 0 -1.109260 1.367286 0.281978 7 1 0 -0.377899 1.257215 2.295505 8 1 0 -0.361352 -1.233381 2.303533 9 1 0 -0.952690 -2.443875 0.246556 10 1 0 -1.896853 -1.189158 -1.702911 11 1 0 -1.871391 1.154084 -1.722736 12 1 0 -0.974927 2.446622 0.229499 13 1 0 -3.088507 1.137222 -0.470196 14 1 0 -3.087642 -1.141825 -0.425298 15 6 0 2.587249 -0.000606 0.208834 16 6 0 0.754475 -0.690462 -0.890172 17 6 0 0.756250 0.693172 -0.890059 18 1 0 3.495764 0.000265 -0.419188 19 1 0 0.450118 -1.343475 -1.696743 20 1 0 0.451495 1.349109 -1.693927 21 1 0 2.853021 -0.002085 1.269681 22 8 0 1.797937 1.143699 -0.082340 23 8 0 1.797909 -1.144325 -0.085952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534772 0.9988610 0.9272701 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 649.1104736536 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001883 -0.000598 -0.000410 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583364 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000025514 0.000070929 0.000036949 2 6 -0.000023840 -0.000066853 -0.000009819 3 6 -0.000037663 -0.000050958 -0.000051046 4 6 -0.000012481 0.000044322 0.000023019 5 6 0.000021942 -0.000049539 0.000004777 6 6 -0.000137252 0.000036285 -0.000097519 7 1 0.000021463 0.000002496 0.000013647 8 1 0.000011599 0.000000348 0.000011787 9 1 0.000002836 0.000002073 0.000003009 10 1 -0.000046438 0.000004208 0.000008473 11 1 0.000025339 -0.000021498 -0.000008419 12 1 0.000016483 -0.000006614 0.000024076 13 1 -0.000006649 -0.000003172 0.000010670 14 1 0.000011614 0.000017045 -0.000038068 15 6 0.000069496 0.000179232 -0.000219672 16 6 -0.000130898 -0.000018829 0.000085002 17 6 -0.000269891 0.000089052 0.000226589 18 1 -0.000081859 -0.000009876 0.000039250 19 1 0.000059721 -0.000005132 0.000029381 20 1 -0.000027774 0.000026408 -0.000015905 21 1 0.000021837 -0.000001504 -0.000012894 22 8 0.000413799 -0.000200796 -0.000071148 23 8 0.000124132 -0.000037626 0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413799 RMS 0.000089449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352042 RMS 0.000043135 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00009 0.00230 0.00327 0.00393 Eigenvalues --- 0.00910 0.01140 0.01370 0.01436 0.01637 Eigenvalues --- 0.01866 0.01992 0.02356 0.02619 0.03101 Eigenvalues --- 0.03312 0.03669 0.03773 0.04007 0.04094 Eigenvalues --- 0.04526 0.04694 0.05210 0.05899 0.06190 Eigenvalues --- 0.06420 0.07327 0.07546 0.07909 0.08801 Eigenvalues --- 0.09399 0.09545 0.09914 0.10965 0.11715 Eigenvalues --- 0.11784 0.12352 0.13403 0.16219 0.17661 Eigenvalues --- 0.22387 0.23194 0.24943 0.25538 0.26936 Eigenvalues --- 0.28357 0.28890 0.30038 0.30380 0.31695 Eigenvalues --- 0.31793 0.32734 0.33891 0.35225 0.35320 Eigenvalues --- 0.35938 0.36046 0.36279 0.37302 0.39157 Eigenvalues --- 0.40796 0.41441 0.43381 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.56519 -0.54806 -0.17361 0.15260 0.14191 D86 D11 D17 D83 D14 1 -0.12464 -0.12387 0.12356 0.12352 -0.12348 RFO step: Lambda0=1.616178115D-07 Lambda=-3.27151828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03737425 RMS(Int)= 0.00104896 Iteration 2 RMS(Cart)= 0.00126412 RMS(Int)= 0.00033643 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00033643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 -0.00006 0.00000 -0.00034 -0.00005 2.66715 R2 2.61303 0.00004 0.00000 0.00024 0.00044 2.61347 R3 2.05431 0.00000 0.00000 -0.00015 -0.00015 2.05416 R4 2.61346 0.00002 0.00000 -0.00153 -0.00145 2.61201 R5 2.05425 0.00000 0.00000 0.00007 0.00007 2.05432 R6 2.86244 -0.00002 0.00000 -0.00003 -0.00033 2.86210 R7 2.05772 0.00000 0.00000 0.00025 0.00025 2.05797 R8 4.34145 -0.00007 0.00000 0.03056 0.03040 4.37185 R9 2.94332 0.00002 0.00000 0.00019 0.00016 2.94348 R10 2.07535 -0.00001 0.00000 0.00065 0.00095 2.07630 R11 2.07629 0.00001 0.00000 0.00002 0.00002 2.07630 R12 2.86212 0.00000 0.00000 0.00081 0.00087 2.86299 R13 2.07566 0.00001 0.00000 -0.00079 -0.00079 2.07487 R14 2.07627 0.00000 0.00000 0.00013 0.00013 2.07641 R15 2.05778 0.00000 0.00000 -0.00011 -0.00011 2.05766 R16 4.35385 -0.00008 0.00000 -0.02793 -0.02808 4.32577 R17 4.44473 -0.00003 0.00000 -0.08598 -0.08571 4.35902 R18 2.08711 0.00004 0.00000 0.00061 0.00061 2.08772 R19 2.06667 -0.00002 0.00000 -0.00075 -0.00075 2.06592 R20 2.68396 0.00012 0.00000 0.00487 0.00495 2.68892 R21 2.68451 -0.00009 0.00000 -0.00267 -0.00262 2.68189 R22 2.61469 -0.00003 0.00000 -0.00140 -0.00173 2.61296 R23 2.04372 -0.00001 0.00000 -0.00059 -0.00085 2.04286 R24 2.63311 -0.00020 0.00000 -0.00354 -0.00360 2.62952 R25 2.04347 -0.00001 0.00000 0.00045 0.00045 2.04392 R26 2.63242 -0.00035 0.00000 -0.00154 -0.00154 2.63088 A1 2.06945 -0.00002 0.00000 -0.00208 -0.00234 2.06711 A2 2.09017 0.00000 0.00000 -0.00008 0.00006 2.09023 A3 2.09606 0.00002 0.00000 0.00287 0.00298 2.09904 A4 2.06834 0.00001 0.00000 0.00299 0.00262 2.07097 A5 2.09031 -0.00001 0.00000 -0.00071 -0.00051 2.08979 A6 2.09717 0.00000 0.00000 -0.00268 -0.00249 2.09468 A7 2.10371 0.00001 0.00000 0.01086 0.01048 2.11418 A8 2.07706 0.00000 0.00000 -0.00031 -0.00023 2.07683 A9 1.70042 -0.00001 0.00000 -0.01249 -0.01213 1.68829 A10 2.02410 -0.00001 0.00000 -0.00233 -0.00219 2.02191 A11 1.64774 0.00001 0.00000 -0.01550 -0.01616 1.63157 A12 1.73488 0.00000 0.00000 0.00884 0.00912 1.74400 A13 1.96924 -0.00001 0.00000 0.00022 -0.00096 1.96828 A14 1.92373 0.00000 0.00000 -0.00303 -0.00328 1.92045 A15 1.88471 0.00001 0.00000 0.00531 0.00583 1.89054 A16 1.93646 0.00001 0.00000 -0.00009 0.00087 1.93732 A17 1.90541 0.00001 0.00000 0.00038 0.00057 1.90598 A18 1.83886 -0.00001 0.00000 -0.00279 -0.00297 1.83590 A19 1.96909 -0.00001 0.00000 0.00092 -0.00052 1.96857 A20 1.93684 0.00001 0.00000 -0.00148 -0.00096 1.93588 A21 1.90560 0.00001 0.00000 -0.00077 -0.00045 1.90515 A22 1.92205 0.00000 0.00000 0.00410 0.00445 1.92650 A23 1.88703 0.00000 0.00000 -0.00570 -0.00516 1.88187 A24 1.83782 -0.00001 0.00000 0.00288 0.00266 1.84049 A25 2.10793 0.00001 0.00000 -0.01029 -0.01071 2.09722 A26 2.07706 0.00000 0.00000 -0.00022 -0.00020 2.07686 A27 1.69663 -0.00001 0.00000 0.00795 0.00834 1.70497 A28 2.02339 -0.00002 0.00000 0.00263 0.00288 2.02627 A29 1.64086 0.00001 0.00000 0.01815 0.01765 1.65851 A30 1.73717 0.00001 0.00000 -0.00719 -0.00713 1.73004 A31 1.76451 -0.00001 0.00000 0.03920 0.03833 1.80284 A32 1.93016 -0.00003 0.00000 0.00075 0.00075 1.93091 A33 1.91765 0.00003 0.00000 0.00069 0.00076 1.91841 A34 1.91740 0.00006 0.00000 0.00205 0.00213 1.91953 A35 1.91241 -0.00005 0.00000 -0.00180 -0.00179 1.91062 A36 1.91265 -0.00005 0.00000 -0.00081 -0.00080 1.91185 A37 1.87269 0.00005 0.00000 -0.00095 -0.00113 1.87156 A38 1.87003 0.00000 0.00000 -0.00622 -0.00648 1.86355 A39 1.55036 0.00000 0.00000 -0.01828 -0.01831 1.53205 A40 1.78304 -0.00003 0.00000 0.00815 0.00849 1.79154 A41 2.21960 0.00000 0.00000 0.00633 0.00587 2.22547 A42 1.90151 0.00003 0.00000 -0.00169 -0.00178 1.89973 A43 2.03143 -0.00002 0.00000 0.00558 0.00597 2.03740 A44 1.86669 0.00001 0.00000 0.00692 0.00625 1.87294 A45 1.54328 0.00002 0.00000 0.01604 0.01622 1.55951 A46 1.78840 -0.00009 0.00000 -0.02112 -0.02062 1.76779 A47 2.22202 -0.00003 0.00000 -0.00625 -0.00635 2.21568 A48 1.90120 0.00010 0.00000 0.00306 0.00311 1.90431 A49 2.03265 -0.00005 0.00000 0.00040 0.00049 2.03314 A50 1.81641 0.00000 0.00000 -0.01279 -0.01453 1.80189 A51 1.84822 -0.00011 0.00000 -0.00760 -0.00785 1.84037 A52 1.84795 -0.00008 0.00000 -0.00393 -0.00431 1.84364 D1 -0.00276 0.00000 0.00000 0.01610 0.01605 0.01329 D2 2.89013 0.00001 0.00000 0.01397 0.01399 2.90412 D3 -2.89487 -0.00001 0.00000 0.01255 0.01248 -2.88239 D4 -0.00198 0.00000 0.00000 0.01042 0.01042 0.00844 D5 0.57857 0.00001 0.00000 0.01214 0.01177 0.59034 D6 -2.98523 -0.00002 0.00000 -0.00833 -0.00839 -2.99362 D7 -1.15036 0.00000 0.00000 -0.01203 -0.01177 -1.16213 D8 -2.81337 0.00002 0.00000 0.01527 0.01493 -2.79845 D9 -0.09398 -0.00001 0.00000 -0.00520 -0.00524 -0.09922 D10 1.74089 0.00001 0.00000 -0.00890 -0.00862 1.73227 D11 -0.58414 -0.00001 0.00000 0.01385 0.01431 -0.56983 D12 2.98880 0.00000 0.00000 -0.00701 -0.00683 2.98197 D13 1.15432 0.00000 0.00000 -0.00972 -0.01011 1.14421 D14 2.80717 -0.00001 0.00000 0.01569 0.01608 2.82325 D15 0.09692 -0.00001 0.00000 -0.00517 -0.00505 0.09187 D16 -1.73756 0.00000 0.00000 -0.00788 -0.00834 -1.74590 D17 0.56515 0.00000 0.00000 -0.07407 -0.07424 0.49092 D18 2.74064 0.00000 0.00000 -0.07634 -0.07631 2.66433 D19 -1.54232 -0.00001 0.00000 -0.07831 -0.07834 -1.62066 D20 -2.99530 0.00000 0.00000 -0.05345 -0.05339 -3.04870 D21 -0.81982 -0.00001 0.00000 -0.05573 -0.05546 -0.87529 D22 1.18040 -0.00001 0.00000 -0.05770 -0.05750 1.12290 D23 -1.20290 0.00000 0.00000 -0.05193 -0.05182 -1.25472 D24 0.97258 0.00000 0.00000 -0.05421 -0.05389 0.91869 D25 2.97280 -0.00001 0.00000 -0.05618 -0.05593 2.91688 D26 -0.98983 -0.00001 0.00000 -0.03898 -0.03881 -1.02864 D27 3.04594 -0.00001 0.00000 -0.03743 -0.03701 3.00893 D28 1.00792 0.00001 0.00000 -0.03964 -0.03956 0.96836 D29 1.13240 0.00001 0.00000 -0.03311 -0.03309 1.09931 D30 -1.11501 0.00001 0.00000 -0.03156 -0.03129 -1.14630 D31 3.13015 0.00002 0.00000 -0.03377 -0.03384 3.09631 D32 -3.10427 0.00000 0.00000 -0.03748 -0.03751 3.14141 D33 0.93151 0.00000 0.00000 -0.03594 -0.03570 0.89580 D34 -1.10652 0.00001 0.00000 -0.03815 -0.03825 -1.14477 D35 -0.01855 0.00001 0.00000 0.09543 0.09543 0.07689 D36 2.14794 0.00001 0.00000 0.10038 0.10017 2.24810 D37 -2.11713 0.00001 0.00000 0.10257 0.10259 -2.01454 D38 -2.18705 0.00001 0.00000 0.09933 0.09980 -2.08725 D39 -0.02057 0.00001 0.00000 0.10429 0.10454 0.08396 D40 1.99755 0.00001 0.00000 0.10648 0.10695 2.10450 D41 2.07708 0.00002 0.00000 0.10254 0.10257 2.17965 D42 -2.03963 0.00001 0.00000 0.10749 0.10730 -1.93232 D43 -0.02151 0.00001 0.00000 0.10968 0.10972 0.08822 D44 -0.62908 0.00001 0.00000 0.05037 0.05120 -0.57788 D45 1.56509 0.00000 0.00000 0.04836 0.04818 1.61327 D46 -2.65818 0.00000 0.00000 0.04715 0.04758 -2.61060 D47 -0.53658 -0.00002 0.00000 -0.07210 -0.07193 -0.60851 D48 3.01488 0.00000 0.00000 -0.05170 -0.05173 2.96314 D49 1.22357 -0.00001 0.00000 -0.05340 -0.05337 1.17020 D50 -2.71117 -0.00002 0.00000 -0.07398 -0.07369 -2.78486 D51 0.84029 0.00000 0.00000 -0.05357 -0.05350 0.78679 D52 -0.95102 -0.00001 0.00000 -0.05527 -0.05514 -1.00616 D53 1.57262 -0.00001 0.00000 -0.07641 -0.07633 1.49629 D54 -1.15910 0.00001 0.00000 -0.05600 -0.05614 -1.21524 D55 -2.95041 -0.00001 0.00000 -0.05770 -0.05778 -3.00819 D56 1.00323 0.00001 0.00000 -0.03784 -0.03792 0.96531 D57 -3.03332 -0.00001 0.00000 -0.03714 -0.03716 -3.07048 D58 -0.99525 -0.00006 0.00000 -0.03469 -0.03474 -1.02998 D59 -1.12135 -0.00001 0.00000 -0.03211 -0.03196 -1.15331 D60 1.12529 -0.00003 0.00000 -0.03141 -0.03120 1.09409 D61 -3.11982 -0.00008 0.00000 -0.02895 -0.02878 3.13458 D62 3.11721 0.00001 0.00000 -0.03770 -0.03766 3.07955 D63 -0.91934 -0.00001 0.00000 -0.03700 -0.03690 -0.95624 D64 1.11874 -0.00006 0.00000 -0.03454 -0.03448 1.08425 D65 -0.32431 0.00000 0.00000 -0.09152 -0.09220 -0.41651 D66 1.78535 0.00005 0.00000 -0.02257 -0.02261 1.76273 D67 -2.37386 0.00000 0.00000 -0.02235 -0.02234 -2.39620 D68 -0.29856 -0.00006 0.00000 -0.02486 -0.02493 -0.32350 D69 -1.78760 -0.00005 0.00000 0.03567 0.03571 -1.75189 D70 2.37161 -0.00001 0.00000 0.03394 0.03393 2.40554 D71 0.29647 0.00004 0.00000 0.03709 0.03716 0.33363 D72 -0.00783 0.00001 0.00000 0.04464 0.04453 0.03670 D73 -1.77608 -0.00002 0.00000 0.02023 0.02054 -1.75554 D74 1.91324 -0.00005 0.00000 0.02504 0.02521 1.93845 D75 1.77157 0.00001 0.00000 0.01788 0.01728 1.78885 D76 0.00333 -0.00001 0.00000 -0.00652 -0.00672 -0.00339 D77 -2.59054 -0.00005 0.00000 -0.00171 -0.00205 -2.59259 D78 -1.92448 0.00003 0.00000 0.03899 0.03865 -1.88583 D79 2.59046 0.00001 0.00000 0.01458 0.01466 2.60512 D80 -0.00341 -0.00003 0.00000 0.01939 0.01933 0.01592 D81 0.63927 0.00000 0.00000 0.04412 0.04350 0.68277 D82 -1.29395 0.00000 0.00000 0.06510 0.06503 -1.22891 D83 2.43709 -0.00004 0.00000 0.04455 0.04426 2.48135 D84 -2.15653 -0.00001 0.00000 -0.03089 -0.03067 -2.18720 D85 -0.18204 -0.00002 0.00000 -0.03473 -0.03469 -0.21672 D86 2.47217 0.00001 0.00000 -0.01559 -0.01560 2.45657 D87 2.16058 0.00005 0.00000 0.00247 0.00206 2.16263 D88 0.18747 0.00004 0.00000 0.00336 0.00344 0.19091 D89 -2.47315 0.00001 0.00000 0.01007 0.01010 -2.46305 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.181698 0.001800 NO RMS Displacement 0.037327 0.001200 NO Predicted change in Energy=-2.021770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046621 -0.532330 0.068874 2 6 0 0.114156 0.877058 0.035675 3 6 0 0.479907 1.495538 -1.145099 4 6 0 1.456973 0.843073 -2.100882 5 6 0 1.433504 -0.712197 -2.018635 6 6 0 0.365522 -1.234162 -1.079339 7 1 0 -0.462620 -1.028916 0.890871 8 1 0 -0.336777 1.457508 0.836623 9 1 0 0.389499 2.577933 -1.224069 10 1 0 1.265662 1.186049 -3.127030 11 1 0 1.315471 -1.155766 -3.016064 12 1 0 0.184055 -2.307380 -1.109490 13 1 0 2.406417 -1.068663 -1.652980 14 1 0 2.467132 1.202485 -1.860846 15 6 0 -3.260975 0.196382 -1.366419 16 6 0 -1.370952 0.850141 -2.373917 17 6 0 -1.393184 -0.532373 -2.365586 18 1 0 -4.125243 0.215571 -2.054310 19 1 0 -1.019521 1.498064 -3.164697 20 1 0 -1.062757 -1.192696 -3.155930 21 1 0 -3.596546 0.201359 -0.325970 22 8 0 -2.476367 -0.966201 -1.606155 23 8 0 -2.428519 1.321366 -1.602088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411395 0.000000 3 C 2.402855 1.382215 0.000000 4 C 2.930643 2.523725 1.514559 0.000000 5 C 2.512666 2.913177 2.558614 1.557620 0.000000 6 C 1.382990 2.400769 2.732886 2.559242 1.515028 7 H 1.087016 2.167203 3.377336 4.017433 3.487237 8 H 2.167000 1.087097 2.143744 3.496284 3.999252 9 H 3.385706 2.134420 1.089032 2.217666 3.542067 10 H 3.827884 3.379963 2.154355 1.098733 2.204552 11 H 3.393449 3.858580 3.350834 2.202939 1.097975 12 H 2.135002 3.384809 3.814574 3.539567 2.220873 13 H 2.970029 3.448455 3.247231 2.181007 1.098787 14 H 3.548560 3.039603 2.132425 1.098733 2.181580 15 C 3.678488 3.717619 3.966230 4.818369 4.825870 16 C 3.144514 2.830619 2.313484 2.841085 3.229876 17 C 2.828363 3.166169 3.018357 3.175739 2.853572 18 H 4.740435 4.772642 4.865428 5.617568 5.635751 19 H 3.964233 3.451558 2.515366 2.773759 3.495145 20 H 3.473639 3.981878 3.694571 3.406835 2.784894 21 H 3.737227 3.789019 4.354691 5.394457 5.385267 22 O 3.059320 3.578271 3.874569 4.357682 3.939765 23 O 3.514914 3.056938 2.949256 3.946468 4.384530 6 7 8 9 10 6 C 0.000000 7 H 2.147015 0.000000 8 H 3.377754 2.490198 0.000000 9 H 3.814917 4.267135 2.455459 0.000000 10 H 3.295560 4.902710 4.283929 2.515207 0.000000 11 H 2.158576 4.294396 4.939870 4.243722 2.344972 12 H 1.088869 2.460508 4.270012 4.890973 4.176648 13 H 2.126431 3.834597 4.483835 4.189223 2.925384 14 H 3.311309 4.597232 3.899138 2.571750 1.745572 15 C 3.909008 3.798355 3.872308 4.360964 4.956776 16 C 3.005926 3.874888 3.427241 2.721508 2.762562 17 C 2.289101 3.423012 3.915324 3.762316 3.256108 18 H 4.818637 4.861856 4.924671 5.162650 5.581614 19 H 3.705687 4.810759 4.059353 2.630113 2.306693 20 H 2.520700 4.094336 4.846763 4.478703 3.328784 21 H 4.280919 3.579912 3.681797 4.726864 5.697071 22 O 2.902701 3.208465 4.052083 4.573846 4.576901 23 O 3.822388 3.950117 3.215778 3.108550 3.998841 11 12 13 14 15 11 H 0.000000 12 H 2.498267 0.000000 13 H 1.748070 2.601672 0.000000 14 H 2.867438 4.253955 2.281449 0.000000 15 C 5.049107 4.266505 5.813930 5.836772 0.000000 16 C 3.413632 3.739888 4.297683 3.888223 2.239338 17 C 2.854567 2.686282 3.902869 4.262222 2.240102 18 H 5.692706 5.082127 6.668801 6.668646 1.104773 19 H 3.537950 4.489306 4.539871 3.734186 3.154725 20 H 2.382624 2.642911 3.782779 4.458055 3.156588 21 H 5.762491 4.604413 6.277697 6.334531 1.093238 22 O 4.049915 3.020477 4.884084 5.404281 1.422913 23 O 4.706694 4.498443 5.393647 4.903925 1.419194 16 17 18 19 20 16 C 0.000000 17 C 1.382718 0.000000 18 H 2.844459 2.849642 0.000000 19 H 1.081037 2.213792 3.538822 0.000000 20 H 2.209007 1.081597 3.546210 2.691121 0.000000 21 H 3.093262 3.090825 1.807452 4.047329 4.046251 22 O 2.260641 1.392202 2.077551 3.259456 2.109833 23 O 1.391481 2.256368 2.075130 2.111456 3.255801 21 22 23 21 H 0.000000 22 O 2.063219 0.000000 23 O 2.060869 2.288071 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 -0.792760 0.668803 1.480112 2 6 0 -0.831584 -0.741730 1.449695 3 6 0 -1.131828 -1.371011 0.256222 4 6 0 -2.077254 -0.740736 -0.745184 5 6 0 -2.087459 0.814954 -0.668349 6 6 0 -1.073097 1.360594 0.315853 7 1 0 -0.330698 1.177840 2.322123 8 1 0 -0.406077 -1.310722 2.272478 9 1 0 -1.017134 -2.451697 0.185838 10 1 0 -1.833370 -1.083249 -1.760280 11 1 0 -1.933203 1.257504 -1.661276 12 1 0 -0.911153 2.437030 0.289486 13 1 0 -3.082532 1.153640 -0.348262 14 1 0 -3.090088 -1.118919 -0.549325 15 6 0 2.589517 -0.000181 0.197950 16 6 0 0.759708 -0.693772 -0.890795 17 6 0 0.754920 0.688933 -0.887147 18 1 0 3.484088 -0.004807 -0.450312 19 1 0 0.456775 -1.350950 -1.693908 20 1 0 0.447759 1.340155 -1.694249 21 1 0 2.877939 0.004724 1.252444 22 8 0 1.794261 1.146166 -0.081581 23 8 0 1.790329 -1.141874 -0.070281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557185 1.0003734 0.9282375 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 649.4126179560 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011817 -0.000154 0.003274 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490522421 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 0.000034880 -0.000255408 -0.000086830 2 6 0.000038064 0.000206805 0.000040088 3 6 0.000210441 0.000049685 0.000068075 4 6 0.000049613 -0.000111378 -0.000063149 5 6 -0.000122099 0.000159215 0.000022305 6 6 0.000469947 -0.000062291 0.000243933 7 1 -0.000039716 -0.000011444 -0.000030064 8 1 0.000014807 0.000011379 -0.000010064 9 1 -0.000091672 -0.000015359 -0.000008333 10 1 0.000057636 0.000039459 0.000015266 11 1 -0.000136948 0.000056656 0.000012005 12 1 0.000035606 0.000009720 -0.000054255 13 1 0.000015349 -0.000024953 -0.000082931 14 1 -0.000038418 -0.000060449 0.000121286 15 6 -0.000059340 -0.001468509 0.000735935 16 6 0.000283910 0.000139133 -0.000196037 17 6 0.001459266 -0.000552761 -0.000849453 18 1 0.000215246 -0.000080755 -0.000066809 19 1 -0.000066742 0.000062792 -0.000126023 20 1 0.000089924 -0.000152068 0.000058008 21 1 -0.000044308 0.000071636 0.000028342 22 8 -0.002068293 0.001518855 0.000277893 23 8 -0.000307152 0.000470039 -0.000049187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068293 RMS 0.000445367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375496 RMS 0.000196916 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03746 0.00053 0.00152 0.00314 0.00411 Eigenvalues --- 0.00885 0.01134 0.01369 0.01436 0.01636 Eigenvalues --- 0.01870 0.01991 0.02357 0.02615 0.03108 Eigenvalues --- 0.03311 0.03667 0.03769 0.04006 0.04090 Eigenvalues --- 0.04522 0.04687 0.05208 0.05896 0.06191 Eigenvalues --- 0.06418 0.07328 0.07545 0.07911 0.08796 Eigenvalues --- 0.09401 0.09534 0.09909 0.10962 0.11714 Eigenvalues --- 0.11783 0.12338 0.13402 0.16199 0.17652 Eigenvalues --- 0.22348 0.23146 0.24937 0.25493 0.26920 Eigenvalues --- 0.28292 0.28791 0.30033 0.30377 0.31694 Eigenvalues --- 0.31758 0.32734 0.33892 0.35224 0.35319 Eigenvalues --- 0.35937 0.36046 0.36260 0.37277 0.39156 Eigenvalues --- 0.40782 0.41405 0.43364 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57081 -0.54285 -0.17472 0.15613 0.13935 D17 D14 D11 D86 D83 1 0.12430 -0.12355 -0.12339 -0.12267 0.12257 RFO step: Lambda0=8.139927324D-07 Lambda=-1.17048529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02548162 RMS(Int)= 0.00047936 Iteration 2 RMS(Cart)= 0.00058888 RMS(Int)= 0.00015215 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66715 0.00016 0.00000 -0.00017 -0.00004 2.66711 R2 2.61347 -0.00011 0.00000 -0.00034 -0.00026 2.61321 R3 2.05416 0.00000 0.00000 0.00010 0.00010 2.05426 R4 2.61201 -0.00005 0.00000 0.00094 0.00098 2.61299 R5 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R6 2.86210 0.00005 0.00000 0.00034 0.00022 2.86232 R7 2.05797 -0.00001 0.00000 -0.00018 -0.00018 2.05780 R8 4.37185 0.00025 0.00000 -0.01935 -0.01943 4.35242 R9 2.94348 0.00000 0.00000 -0.00016 -0.00018 2.94330 R10 2.07630 -0.00001 0.00000 -0.00083 -0.00070 2.07560 R11 2.07630 -0.00003 0.00000 -0.00003 -0.00003 2.07627 R12 2.86299 -0.00007 0.00000 -0.00068 -0.00065 2.86233 R13 2.07487 -0.00002 0.00000 0.00054 0.00054 2.07541 R14 2.07641 -0.00001 0.00000 -0.00010 -0.00010 2.07631 R15 2.05766 -0.00001 0.00000 0.00008 0.00008 2.05775 R16 4.32577 0.00025 0.00000 0.01795 0.01789 4.34366 R17 4.35902 -0.00002 0.00000 0.05289 0.05300 4.41201 R18 2.08772 -0.00013 0.00000 -0.00048 -0.00048 2.08724 R19 2.06592 0.00004 0.00000 0.00066 0.00066 2.06658 R20 2.68892 -0.00110 0.00000 -0.00495 -0.00491 2.68401 R21 2.68189 0.00064 0.00000 0.00275 0.00277 2.68466 R22 2.61296 0.00020 0.00000 0.00159 0.00144 2.61440 R23 2.04286 0.00009 0.00000 0.00075 0.00064 2.04351 R24 2.62952 0.00075 0.00000 0.00215 0.00212 2.63164 R25 2.04392 0.00008 0.00000 -0.00031 -0.00031 2.04361 R26 2.63088 0.00138 0.00000 0.00174 0.00175 2.63263 A1 2.06711 0.00006 0.00000 0.00159 0.00147 2.06858 A2 2.09023 -0.00001 0.00000 -0.00001 0.00005 2.09028 A3 2.09904 -0.00005 0.00000 -0.00204 -0.00199 2.09705 A4 2.07097 -0.00003 0.00000 -0.00147 -0.00163 2.06933 A5 2.08979 0.00004 0.00000 0.00031 0.00039 2.09018 A6 2.09468 0.00000 0.00000 0.00154 0.00162 2.09630 A7 2.11418 -0.00004 0.00000 -0.00658 -0.00676 2.10742 A8 2.07683 -0.00002 0.00000 0.00001 0.00004 2.07686 A9 1.68829 0.00009 0.00000 0.00825 0.00842 1.69671 A10 2.02191 0.00006 0.00000 0.00149 0.00157 2.02347 A11 1.63157 -0.00006 0.00000 0.01069 0.01038 1.64196 A12 1.74400 -0.00004 0.00000 -0.00658 -0.00646 1.73754 A13 1.96828 0.00002 0.00000 0.00134 0.00081 1.96909 A14 1.92045 -0.00002 0.00000 0.00210 0.00201 1.92246 A15 1.89054 -0.00001 0.00000 -0.00404 -0.00381 1.88673 A16 1.93732 0.00002 0.00000 -0.00124 -0.00083 1.93649 A17 1.90598 -0.00002 0.00000 -0.00042 -0.00034 1.90564 A18 1.83590 0.00001 0.00000 0.00220 0.00213 1.83803 A19 1.96857 0.00003 0.00000 0.00137 0.00073 1.96930 A20 1.93588 0.00001 0.00000 0.00031 0.00054 1.93642 A21 1.90515 -0.00003 0.00000 0.00015 0.00029 1.90544 A22 1.92650 -0.00001 0.00000 -0.00332 -0.00316 1.92333 A23 1.88187 -0.00001 0.00000 0.00307 0.00331 1.88518 A24 1.84049 0.00002 0.00000 -0.00165 -0.00175 1.83874 A25 2.09722 -0.00002 0.00000 0.00753 0.00734 2.10456 A26 2.07686 -0.00004 0.00000 0.00009 0.00010 2.07697 A27 1.70497 0.00006 0.00000 -0.00544 -0.00526 1.69971 A28 2.02627 0.00008 0.00000 -0.00229 -0.00218 2.02409 A29 1.65851 -0.00009 0.00000 -0.01182 -0.01204 1.64646 A30 1.73004 -0.00001 0.00000 0.00502 0.00504 1.73508 A31 1.80284 0.00009 0.00000 -0.02417 -0.02459 1.77826 A32 1.93091 0.00007 0.00000 -0.00092 -0.00092 1.92999 A33 1.91841 -0.00017 0.00000 -0.00062 -0.00057 1.91784 A34 1.91953 -0.00007 0.00000 -0.00160 -0.00155 1.91798 A35 1.91062 0.00021 0.00000 0.00203 0.00204 1.91267 A36 1.91185 0.00012 0.00000 0.00003 0.00005 1.91190 A37 1.87156 -0.00017 0.00000 0.00116 0.00103 1.87259 A38 1.86355 -0.00007 0.00000 0.00393 0.00380 1.86735 A39 1.53205 0.00000 0.00000 0.01184 0.01181 1.54386 A40 1.79154 0.00017 0.00000 -0.00551 -0.00533 1.78620 A41 2.22547 0.00001 0.00000 -0.00366 -0.00384 2.22163 A42 1.89973 -0.00009 0.00000 0.00190 0.00185 1.90158 A43 2.03740 0.00004 0.00000 -0.00453 -0.00437 2.03303 A44 1.87294 0.00002 0.00000 -0.00323 -0.00353 1.86941 A45 1.55951 -0.00013 0.00000 -0.01115 -0.01106 1.54844 A46 1.76779 0.00045 0.00000 0.01504 0.01528 1.78306 A47 2.21568 0.00017 0.00000 0.00474 0.00470 2.22038 A48 1.90431 -0.00053 0.00000 -0.00291 -0.00290 1.90141 A49 2.03314 0.00023 0.00000 -0.00097 -0.00092 2.03222 A50 1.80189 -0.00004 0.00000 0.01189 0.01111 1.81300 A51 1.84037 0.00067 0.00000 0.00715 0.00699 1.84736 A52 1.84364 0.00020 0.00000 0.00371 0.00348 1.84712 D1 0.01329 -0.00001 0.00000 -0.01107 -0.01108 0.00221 D2 2.90412 -0.00001 0.00000 -0.00918 -0.00918 2.89494 D3 -2.88239 0.00003 0.00000 -0.00871 -0.00874 -2.89112 D4 0.00844 0.00003 0.00000 -0.00683 -0.00683 0.00161 D5 0.59034 -0.00003 0.00000 -0.00750 -0.00766 0.58268 D6 -2.99362 0.00004 0.00000 0.00536 0.00534 -2.98828 D7 -1.16213 0.00005 0.00000 0.00798 0.00810 -1.15403 D8 -2.79845 -0.00006 0.00000 -0.00957 -0.00971 -2.80816 D9 -0.09922 0.00001 0.00000 0.00329 0.00328 -0.09594 D10 1.73227 0.00002 0.00000 0.00592 0.00605 1.73832 D11 -0.56983 0.00002 0.00000 -0.00954 -0.00934 -0.57917 D12 2.98197 0.00001 0.00000 0.00424 0.00431 2.98628 D13 1.14421 0.00000 0.00000 0.00696 0.00678 1.15098 D14 2.82325 0.00001 0.00000 -0.01125 -0.01107 2.81218 D15 0.09187 0.00000 0.00000 0.00253 0.00257 0.09444 D16 -1.74590 -0.00001 0.00000 0.00525 0.00504 -1.74085 D17 0.49092 0.00003 0.00000 0.04966 0.04958 0.54049 D18 2.66433 0.00006 0.00000 0.05062 0.05061 2.71494 D19 -1.62066 0.00006 0.00000 0.05212 0.05211 -1.56856 D20 -3.04870 0.00003 0.00000 0.03604 0.03606 -3.01264 D21 -0.87529 0.00006 0.00000 0.03700 0.03710 -0.83819 D22 1.12290 0.00005 0.00000 0.03850 0.03859 1.16149 D23 -1.25472 -0.00003 0.00000 0.03436 0.03439 -1.22034 D24 0.91869 -0.00001 0.00000 0.03531 0.03543 0.95411 D25 2.91688 -0.00001 0.00000 0.03682 0.03692 2.95380 D26 -1.02864 0.00003 0.00000 0.02649 0.02655 -1.00210 D27 3.00893 0.00003 0.00000 0.02542 0.02559 3.03452 D28 0.96836 -0.00002 0.00000 0.02772 0.02774 0.99610 D29 1.09931 -0.00001 0.00000 0.02288 0.02288 1.12218 D30 -1.14630 -0.00001 0.00000 0.02182 0.02192 -1.12438 D31 3.09631 -0.00006 0.00000 0.02412 0.02407 3.12038 D32 3.14141 0.00003 0.00000 0.02581 0.02579 -3.11598 D33 0.89580 0.00003 0.00000 0.02474 0.02484 0.92064 D34 -1.14477 -0.00002 0.00000 0.02704 0.02698 -1.11779 D35 0.07689 -0.00006 0.00000 -0.06390 -0.06389 0.01300 D36 2.24810 -0.00005 0.00000 -0.06700 -0.06710 2.18100 D37 -2.01454 -0.00004 0.00000 -0.06875 -0.06874 -2.08328 D38 -2.08725 -0.00007 0.00000 -0.06672 -0.06650 -2.15376 D39 0.08396 -0.00006 0.00000 -0.06982 -0.06971 0.01425 D40 2.10450 -0.00005 0.00000 -0.07156 -0.07135 2.03315 D41 2.17965 -0.00008 0.00000 -0.06843 -0.06841 2.11123 D42 -1.93232 -0.00006 0.00000 -0.07154 -0.07162 -2.00394 D43 0.08822 -0.00005 0.00000 -0.07328 -0.07326 0.01496 D44 -0.57788 -0.00004 0.00000 -0.03509 -0.03471 -0.61259 D45 1.61327 -0.00001 0.00000 -0.03272 -0.03279 1.58048 D46 -2.61060 -0.00003 0.00000 -0.03258 -0.03239 -2.64299 D47 -0.60851 0.00007 0.00000 0.04803 0.04810 -0.56041 D48 2.96314 0.00004 0.00000 0.03504 0.03502 2.99816 D49 1.17020 0.00008 0.00000 0.03600 0.03600 1.20620 D50 -2.78486 0.00005 0.00000 0.04915 0.04928 -2.73559 D51 0.78679 0.00001 0.00000 0.03616 0.03620 0.82299 D52 -1.00616 0.00006 0.00000 0.03712 0.03718 -0.96898 D53 1.49629 0.00004 0.00000 0.05115 0.05118 1.54747 D54 -1.21524 0.00000 0.00000 0.03816 0.03810 -1.17715 D55 -3.00819 0.00005 0.00000 0.03911 0.03908 -2.96911 D56 0.96531 -0.00005 0.00000 0.02583 0.02579 0.99110 D57 -3.07048 0.00009 0.00000 0.02580 0.02578 -3.04470 D58 -1.02998 0.00034 0.00000 0.02371 0.02368 -1.00630 D59 -1.15331 -0.00003 0.00000 0.02161 0.02168 -1.13163 D60 1.09409 0.00011 0.00000 0.02158 0.02167 1.11576 D61 3.13458 0.00036 0.00000 0.01949 0.01957 -3.12904 D62 3.07955 -0.00008 0.00000 0.02574 0.02576 3.10530 D63 -0.95624 0.00005 0.00000 0.02570 0.02574 -0.93050 D64 1.08425 0.00030 0.00000 0.02362 0.02364 1.10789 D65 -0.41651 0.00001 0.00000 0.06251 0.06220 -0.35431 D66 1.76273 -0.00005 0.00000 0.02141 0.02139 1.78412 D67 -2.39620 0.00007 0.00000 0.02118 0.02119 -2.37501 D68 -0.32350 0.00023 0.00000 0.02300 0.02296 -0.30053 D69 -1.75189 0.00017 0.00000 -0.02997 -0.02994 -1.78183 D70 2.40554 0.00004 0.00000 -0.02782 -0.02783 2.37771 D71 0.33363 -0.00018 0.00000 -0.03094 -0.03089 0.30273 D72 0.03670 0.00000 0.00000 -0.03027 -0.03031 0.00639 D73 -1.75554 0.00007 0.00000 -0.01489 -0.01475 -1.77029 D74 1.93845 0.00028 0.00000 -0.01581 -0.01573 1.92272 D75 1.78885 -0.00005 0.00000 -0.01279 -0.01307 1.77578 D76 -0.00339 0.00003 0.00000 0.00258 0.00249 -0.00090 D77 -2.59259 0.00023 0.00000 0.00167 0.00151 -2.59107 D78 -1.88583 -0.00013 0.00000 -0.02666 -0.02682 -1.91265 D79 2.60512 -0.00005 0.00000 -0.01128 -0.01126 2.59386 D80 0.01592 0.00016 0.00000 -0.01220 -0.01224 0.00368 D81 0.68277 -0.00001 0.00000 -0.02883 -0.02914 0.65363 D82 -1.22891 0.00007 0.00000 -0.04250 -0.04254 -1.27146 D83 2.48135 0.00018 0.00000 -0.02935 -0.02950 2.45185 D84 -2.18720 0.00010 0.00000 0.02395 0.02406 -2.16314 D85 -0.21672 0.00007 0.00000 0.02654 0.02656 -0.19016 D86 2.45657 0.00000 0.00000 0.01439 0.01439 2.47096 D87 2.16263 -0.00014 0.00000 -0.00427 -0.00447 2.15817 D88 0.19091 -0.00017 0.00000 -0.00653 -0.00650 0.18441 D89 -2.46305 0.00000 0.00000 -0.00947 -0.00946 -2.47251 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.122989 0.001800 NO RMS Displacement 0.025489 0.001200 NO Predicted change in Energy=-6.457153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056589 -0.537377 0.070892 2 6 0 0.099022 0.872885 0.034261 3 6 0 0.461131 1.492959 -1.147407 4 6 0 1.465238 0.851384 -2.082500 5 6 0 1.426943 -0.704926 -2.034328 6 6 0 0.381713 -1.237766 -1.076291 7 1 0 -0.441569 -1.041057 0.895431 8 1 0 -0.365415 1.447569 0.831620 9 1 0 0.356129 2.573660 -1.230159 10 1 0 1.314731 1.216446 -3.107428 11 1 0 1.271583 -1.125114 -3.037064 12 1 0 0.213993 -2.313340 -1.103548 13 1 0 2.407498 -1.080171 -1.710411 14 1 0 2.468014 1.196925 -1.795763 15 6 0 -3.259788 0.213694 -1.363466 16 6 0 -1.363237 0.835367 -2.389986 17 6 0 -1.396949 -0.547337 -2.358119 18 1 0 -4.136512 0.221755 -2.035219 19 1 0 -1.005268 1.463626 -3.194055 20 1 0 -1.071251 -1.227614 -3.133127 21 1 0 -3.576796 0.244758 -0.317294 22 8 0 -2.486680 -0.955609 -1.592220 23 8 0 -2.427664 1.331130 -1.641285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411375 0.000000 3 C 2.402117 1.382734 0.000000 4 C 2.924046 2.519461 1.514677 0.000000 5 C 2.517517 2.920945 2.559320 1.557526 0.000000 6 C 1.382852 2.401684 2.732805 2.559498 1.514681 7 H 1.087070 2.167263 3.377764 4.010651 3.491104 8 H 2.167211 1.087082 2.145178 3.492682 4.007423 9 H 3.385411 2.134830 1.088939 2.218748 3.541533 10 H 3.841944 3.386176 2.155638 1.098363 2.203589 11 H 3.388368 3.847068 3.328955 2.203460 1.098260 12 H 2.134978 3.385241 3.814565 3.541106 2.219142 13 H 2.999073 3.491041 3.275105 2.181103 1.098735 14 H 3.508158 3.010998 2.129690 1.098716 2.181234 15 C 3.690507 3.697266 3.940614 4.821776 4.822796 16 C 3.155352 2.831356 2.303204 2.845184 3.206882 17 C 2.830718 3.158867 3.013485 3.197577 2.846760 18 H 4.753322 4.758830 4.852060 5.637221 5.640103 19 H 3.973843 3.462723 2.517927 2.777372 3.458791 20 H 3.466149 3.976680 3.700378 3.443810 2.778765 21 H 3.736831 3.745633 4.307197 5.376434 5.374709 22 O 3.067421 3.560152 3.857840 4.373014 3.946485 23 O 3.548856 3.066201 2.935174 3.947089 4.376986 6 7 8 9 10 6 C 0.000000 7 H 2.145734 0.000000 8 H 3.377773 2.490609 0.000000 9 H 3.814617 4.268564 2.457568 0.000000 10 H 3.319518 4.919735 4.288638 2.507007 0.000000 11 H 2.156198 4.290276 4.925970 4.217095 2.343014 12 H 1.088913 2.458533 4.269078 4.890705 4.205537 13 H 2.128556 3.861234 4.532156 4.217729 2.901766 14 H 3.286033 4.551567 3.872246 2.583673 1.746685 15 C 3.930615 3.823529 3.836436 4.319961 4.997313 16 C 3.011399 3.894150 3.427708 2.706119 2.798474 17 C 2.298568 3.426674 3.901045 3.753159 3.320483 18 H 4.843975 4.882213 4.893113 5.134530 5.644031 19 H 3.702183 4.828570 4.076240 2.634856 2.334737 20 H 2.518290 4.081738 4.834670 4.484238 3.415699 21 H 4.294618 3.599121 3.616590 4.661009 5.714548 22 O 2.928049 3.221519 4.018710 4.546250 4.632969 23 O 3.848512 4.000847 3.222063 3.076103 4.020976 11 12 13 14 15 11 H 0.000000 12 H 2.503769 0.000000 13 H 1.747092 2.588523 0.000000 14 H 2.892082 4.228679 2.279499 0.000000 15 C 5.012650 4.303558 5.823452 5.827636 0.000000 16 C 3.347308 3.749257 4.283637 3.893881 2.244354 17 C 2.813513 2.699601 3.895800 4.277457 2.244699 18 H 5.662618 5.120704 6.680163 6.680423 1.104519 19 H 3.451126 4.485787 4.507668 3.753670 3.161684 20 H 2.347042 2.636256 3.761324 4.493699 3.162082 21 H 5.725423 4.640274 6.285537 6.295412 1.093587 22 O 4.029993 3.062004 4.897189 5.405906 1.420315 23 O 4.654650 4.533175 5.403513 4.899953 1.420661 16 17 18 19 20 16 C 0.000000 17 C 1.383482 0.000000 18 H 2.862417 2.863733 0.000000 19 H 1.081378 2.212730 3.562278 0.000000 20 H 2.212104 1.081431 3.563972 2.692738 0.000000 21 H 3.089451 3.089354 1.806952 4.046497 4.046547 22 O 2.259679 1.393126 2.074700 3.257783 2.109933 23 O 1.392602 2.259395 2.075104 2.109943 3.257702 21 22 23 21 H 0.000000 22 O 2.062685 0.000000 23 O 2.062440 2.288027 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 -0.809560 0.699124 1.469381 2 6 0 -0.816242 -0.712224 1.463800 3 6 0 -1.107773 -1.367322 0.281509 4 6 0 -2.082323 -0.772152 -0.713614 5 6 0 -2.083832 0.785315 -0.700111 6 6 0 -1.097586 1.365442 0.292376 7 1 0 -0.362700 1.233379 2.304011 8 1 0 -0.375801 -1.257179 2.294933 9 1 0 -0.973012 -2.446612 0.228964 10 1 0 -1.875404 -1.156003 -1.721703 11 1 0 -1.892026 1.186887 -1.704164 12 1 0 -0.954746 2.444023 0.247751 13 1 0 -3.087191 1.142881 -0.430597 14 1 0 -3.088768 -1.136351 -0.465410 15 6 0 2.587266 0.000023 0.207370 16 6 0 0.756210 -0.691825 -0.890677 17 6 0 0.755069 0.691656 -0.889612 18 1 0 3.494318 -0.000909 -0.422883 19 1 0 0.451392 -1.346607 -1.695491 20 1 0 0.449588 1.346131 -1.694496 21 1 0 2.855771 0.000203 1.267482 22 8 0 1.797720 1.144134 -0.084043 23 8 0 1.796181 -1.143892 -0.082323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536508 0.9991930 0.9275212 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 649.1683438763 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008247 0.000113 -0.002242 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585208 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000006533 -0.000021868 0.000011940 2 6 0.000023076 0.000030719 0.000013139 3 6 -0.000001736 -0.000030780 -0.000030397 4 6 -0.000027406 0.000039689 0.000019531 5 6 0.000002048 -0.000049512 0.000020600 6 6 -0.000009993 0.000010546 -0.000007937 7 1 0.000002423 -0.000002084 0.000001079 8 1 0.000001366 0.000002007 -0.000000534 9 1 -0.000005234 -0.000002190 -0.000008626 10 1 0.000010060 0.000049078 0.000002439 11 1 -0.000018232 -0.000008121 0.000007548 12 1 0.000014216 -0.000001689 -0.000003272 13 1 -0.000003331 -0.000024443 -0.000027724 14 1 -0.000007003 0.000007181 0.000006130 15 6 -0.000017026 0.000062094 -0.000011577 16 6 0.000072044 -0.000018438 0.000003359 17 6 -0.000039686 0.000061921 0.000018192 18 1 -0.000008930 0.000020608 -0.000002002 19 1 -0.000001333 -0.000013754 -0.000004639 20 1 -0.000006313 0.000004491 -0.000008816 21 1 0.000016302 -0.000016351 -0.000005010 22 8 0.000044748 -0.000068460 0.000031914 23 8 -0.000046590 -0.000030644 -0.000025339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072044 RMS 0.000025054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060941 RMS 0.000011162 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 --- -0.03743 0.00041 0.00241 0.00317 0.00428 Eigenvalues --- 0.00885 0.01136 0.01370 0.01436 0.01634 Eigenvalues --- 0.01876 0.01992 0.02369 0.02621 0.03119 Eigenvalues --- 0.03313 0.03670 0.03772 0.04008 0.04094 Eigenvalues --- 0.04526 0.04692 0.05210 0.05900 0.06194 Eigenvalues --- 0.06421 0.07333 0.07547 0.07913 0.08809 Eigenvalues --- 0.09431 0.09570 0.09920 0.10971 0.11716 Eigenvalues --- 0.11785 0.12367 0.13411 0.16222 0.17671 Eigenvalues --- 0.22390 0.23192 0.24950 0.25564 0.26937 Eigenvalues --- 0.28346 0.28892 0.30037 0.30380 0.31695 Eigenvalues --- 0.31792 0.32737 0.33899 0.35225 0.35320 Eigenvalues --- 0.35938 0.36046 0.36289 0.37324 0.39161 Eigenvalues --- 0.40796 0.41440 0.43376 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57136 -0.54271 -0.17516 0.15514 0.13936 D17 D11 D14 D86 D83 1 0.12406 -0.12281 -0.12274 -0.12274 0.11998 RFO step: Lambda0=5.461522935D-10 Lambda=-3.70461298D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00688603 RMS(Int)= 0.00003610 Iteration 2 RMS(Cart)= 0.00004382 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 0.00002 0.00000 0.00016 0.00017 2.66728 R2 2.61321 0.00001 0.00000 -0.00022 -0.00021 2.61300 R3 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61299 0.00001 0.00000 0.00006 0.00007 2.61305 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05427 R6 2.86232 -0.00003 0.00000 -0.00011 -0.00012 2.86221 R7 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R8 4.35242 0.00000 0.00000 -0.00522 -0.00522 4.34720 R9 2.94330 0.00006 0.00000 0.00044 0.00043 2.94373 R10 2.07560 0.00001 0.00000 -0.00008 -0.00007 2.07554 R11 2.07627 0.00000 0.00000 0.00003 0.00003 2.07631 R12 2.86233 -0.00002 0.00000 -0.00010 -0.00010 2.86223 R13 2.07541 0.00000 0.00000 0.00016 0.00016 2.07557 R14 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07627 R15 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R16 4.34366 0.00001 0.00000 0.00583 0.00582 4.34949 R17 4.41201 -0.00002 0.00000 0.01522 0.01523 4.42724 R18 2.08724 0.00001 0.00000 0.00005 0.00005 2.08729 R19 2.06658 -0.00001 0.00000 -0.00012 -0.00012 2.06647 R20 2.68401 0.00004 0.00000 0.00134 0.00134 2.68534 R21 2.68466 -0.00004 0.00000 -0.00086 -0.00086 2.68380 R22 2.61440 -0.00002 0.00000 -0.00033 -0.00034 2.61406 R23 2.04351 -0.00001 0.00000 0.00003 0.00002 2.04353 R24 2.63164 0.00001 0.00000 0.00077 0.00077 2.63240 R25 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R26 2.63263 0.00000 0.00000 -0.00100 -0.00100 2.63163 A1 2.06858 -0.00001 0.00000 0.00050 0.00049 2.06908 A2 2.09028 0.00000 0.00000 -0.00010 -0.00010 2.09019 A3 2.09705 0.00000 0.00000 -0.00053 -0.00052 2.09653 A4 2.06933 0.00000 0.00000 -0.00053 -0.00054 2.06879 A5 2.09018 0.00000 0.00000 0.00004 0.00005 2.09023 A6 2.09630 0.00000 0.00000 0.00052 0.00052 2.09682 A7 2.10742 0.00001 0.00000 -0.00187 -0.00188 2.10554 A8 2.07686 0.00000 0.00000 0.00020 0.00020 2.07706 A9 1.69671 0.00001 0.00000 0.00217 0.00218 1.69889 A10 2.02347 -0.00001 0.00000 0.00022 0.00022 2.02370 A11 1.64196 0.00000 0.00000 0.00277 0.00274 1.64470 A12 1.73754 0.00000 0.00000 -0.00150 -0.00149 1.73605 A13 1.96909 0.00000 0.00000 0.00018 0.00014 1.96924 A14 1.92246 0.00000 0.00000 0.00045 0.00044 1.92290 A15 1.88673 0.00000 0.00000 -0.00113 -0.00111 1.88562 A16 1.93649 0.00001 0.00000 0.00027 0.00030 1.93680 A17 1.90564 0.00001 0.00000 -0.00003 -0.00003 1.90561 A18 1.83803 -0.00001 0.00000 0.00022 0.00021 1.83824 A19 1.96930 -0.00001 0.00000 -0.00019 -0.00024 1.96905 A20 1.93642 0.00001 0.00000 0.00031 0.00032 1.93675 A21 1.90544 0.00002 0.00000 0.00028 0.00030 1.90574 A22 1.92333 -0.00001 0.00000 -0.00082 -0.00080 1.92253 A23 1.88518 0.00000 0.00000 0.00110 0.00112 1.88630 A24 1.83874 -0.00001 0.00000 -0.00068 -0.00068 1.83805 A25 2.10456 0.00001 0.00000 0.00205 0.00203 2.10659 A26 2.07697 0.00000 0.00000 -0.00007 -0.00007 2.07690 A27 1.69971 0.00001 0.00000 -0.00163 -0.00162 1.69810 A28 2.02409 -0.00001 0.00000 -0.00053 -0.00052 2.02357 A29 1.64646 -0.00001 0.00000 -0.00322 -0.00324 1.64322 A30 1.73508 0.00000 0.00000 0.00144 0.00144 1.73653 A31 1.77826 0.00000 0.00000 -0.00730 -0.00734 1.77092 A32 1.92999 0.00001 0.00000 0.00029 0.00029 1.93028 A33 1.91784 0.00002 0.00000 0.00028 0.00028 1.91812 A34 1.91798 -0.00001 0.00000 -0.00002 -0.00002 1.91796 A35 1.91267 -0.00002 0.00000 -0.00116 -0.00116 1.91151 A36 1.91190 0.00001 0.00000 0.00064 0.00064 1.91254 A37 1.87259 0.00000 0.00000 -0.00005 -0.00005 1.87253 A38 1.86735 0.00000 0.00000 0.00154 0.00153 1.86888 A39 1.54386 0.00000 0.00000 0.00311 0.00311 1.54697 A40 1.78620 0.00001 0.00000 -0.00199 -0.00198 1.78423 A41 2.22163 0.00001 0.00000 -0.00095 -0.00096 2.22066 A42 1.90158 -0.00001 0.00000 -0.00031 -0.00031 1.90128 A43 2.03303 -0.00001 0.00000 -0.00039 -0.00038 2.03265 A44 1.86941 0.00001 0.00000 -0.00145 -0.00148 1.86793 A45 1.54844 0.00000 0.00000 -0.00308 -0.00308 1.54537 A46 1.78306 -0.00001 0.00000 0.00175 0.00177 1.78483 A47 2.22038 -0.00001 0.00000 0.00033 0.00032 2.22070 A48 1.90141 0.00002 0.00000 0.00060 0.00060 1.90201 A49 2.03222 -0.00001 0.00000 0.00078 0.00078 2.03300 A50 1.81300 0.00000 0.00000 0.00308 0.00302 1.81602 A51 1.84736 -0.00002 0.00000 -0.00094 -0.00095 1.84641 A52 1.84712 0.00001 0.00000 -0.00002 -0.00003 1.84709 D1 0.00221 0.00000 0.00000 -0.00308 -0.00308 -0.00087 D2 2.89494 -0.00001 0.00000 -0.00288 -0.00288 2.89207 D3 -2.89112 0.00000 0.00000 -0.00245 -0.00245 -2.89358 D4 0.00161 0.00000 0.00000 -0.00225 -0.00225 -0.00064 D5 0.58268 0.00001 0.00000 -0.00222 -0.00224 0.58044 D6 -2.98828 0.00000 0.00000 0.00145 0.00144 -2.98684 D7 -1.15403 0.00001 0.00000 0.00213 0.00214 -1.15189 D8 -2.80816 0.00000 0.00000 -0.00279 -0.00281 -2.81097 D9 -0.09594 0.00000 0.00000 0.00088 0.00087 -0.09507 D10 1.73832 0.00001 0.00000 0.00156 0.00157 1.73989 D11 -0.57917 -0.00001 0.00000 -0.00244 -0.00242 -0.58159 D12 2.98628 0.00000 0.00000 0.00138 0.00138 2.98766 D13 1.15098 -0.00001 0.00000 0.00177 0.00176 1.15274 D14 2.81218 -0.00001 0.00000 -0.00257 -0.00256 2.80962 D15 0.09444 0.00000 0.00000 0.00124 0.00125 0.09569 D16 -1.74085 0.00000 0.00000 0.00164 0.00162 -1.73923 D17 0.54049 0.00001 0.00000 0.01364 0.01363 0.55412 D18 2.71494 0.00002 0.00000 0.01447 0.01447 2.72941 D19 -1.56856 0.00000 0.00000 0.01434 0.01434 -1.55422 D20 -3.01264 0.00001 0.00000 0.00995 0.00995 -3.00269 D21 -0.83819 0.00001 0.00000 0.01078 0.01079 -0.82741 D22 1.16149 0.00000 0.00000 0.01065 0.01066 1.17215 D23 -1.22034 0.00000 0.00000 0.00972 0.00972 -1.21061 D24 0.95411 0.00001 0.00000 0.01055 0.01056 0.96467 D25 2.95380 -0.00001 0.00000 0.01042 0.01043 2.96422 D26 -1.00210 0.00001 0.00000 0.00749 0.00750 -0.99460 D27 3.03452 -0.00001 0.00000 0.00703 0.00704 3.04156 D28 0.99610 0.00000 0.00000 0.00687 0.00687 1.00297 D29 1.12218 0.00001 0.00000 0.00647 0.00647 1.12865 D30 -1.12438 0.00000 0.00000 0.00600 0.00601 -1.11837 D31 3.12038 0.00001 0.00000 0.00584 0.00584 3.12622 D32 -3.11598 0.00001 0.00000 0.00707 0.00707 -3.10891 D33 0.92064 -0.00001 0.00000 0.00660 0.00661 0.92725 D34 -1.11779 0.00000 0.00000 0.00644 0.00644 -1.11135 D35 0.01300 -0.00001 0.00000 -0.01772 -0.01772 -0.00472 D36 2.18100 -0.00001 0.00000 -0.01870 -0.01871 2.16230 D37 -2.08328 -0.00001 0.00000 -0.01918 -0.01918 -2.10246 D38 -2.15376 -0.00001 0.00000 -0.01865 -0.01863 -2.17239 D39 0.01425 -0.00001 0.00000 -0.01963 -0.01963 -0.00537 D40 2.03315 -0.00001 0.00000 -0.02011 -0.02009 2.01306 D41 2.11123 -0.00001 0.00000 -0.01905 -0.01905 2.09219 D42 -2.00394 -0.00001 0.00000 -0.02004 -0.02004 -2.02398 D43 0.01496 -0.00001 0.00000 -0.02051 -0.02051 -0.00555 D44 -0.61259 -0.00001 0.00000 -0.01014 -0.01011 -0.62270 D45 1.58048 -0.00002 0.00000 -0.00938 -0.00939 1.57109 D46 -2.64299 0.00000 0.00000 -0.00916 -0.00914 -2.65213 D47 -0.56041 0.00000 0.00000 0.01348 0.01348 -0.54693 D48 2.99816 0.00000 0.00000 0.00983 0.00983 3.00799 D49 1.20620 0.00000 0.00000 0.00997 0.00997 1.21616 D50 -2.73559 -0.00001 0.00000 0.01384 0.01385 -2.72173 D51 0.82299 0.00000 0.00000 0.01019 0.01020 0.83318 D52 -0.96898 0.00000 0.00000 0.01033 0.01034 -0.95864 D53 1.54747 0.00001 0.00000 0.01447 0.01447 1.56194 D54 -1.17715 0.00001 0.00000 0.01082 0.01081 -1.16633 D55 -2.96911 0.00001 0.00000 0.01095 0.01095 -2.95816 D56 0.99110 0.00000 0.00000 0.00730 0.00730 0.99840 D57 -3.04470 0.00000 0.00000 0.00618 0.00618 -3.03852 D58 -1.00630 -0.00001 0.00000 0.00642 0.00642 -0.99989 D59 -1.13163 0.00000 0.00000 0.00613 0.00613 -1.12550 D60 1.11576 -0.00001 0.00000 0.00500 0.00501 1.12076 D61 -3.12904 -0.00002 0.00000 0.00524 0.00525 -3.12379 D62 3.10530 0.00001 0.00000 0.00715 0.00715 3.11246 D63 -0.93050 0.00000 0.00000 0.00603 0.00603 -0.92447 D64 1.10789 -0.00001 0.00000 0.00627 0.00627 1.11416 D65 -0.35431 0.00001 0.00000 0.01767 0.01765 -0.33666 D66 1.78412 -0.00001 0.00000 -0.00347 -0.00347 1.78065 D67 -2.37501 0.00000 0.00000 -0.00367 -0.00367 -2.37868 D68 -0.30053 -0.00001 0.00000 -0.00356 -0.00357 -0.30410 D69 -1.78183 -0.00002 0.00000 0.00017 0.00017 -1.78166 D70 2.37771 -0.00002 0.00000 -0.00059 -0.00059 2.37711 D71 0.30273 0.00000 0.00000 0.00047 0.00047 0.30320 D72 0.00639 0.00000 0.00000 -0.00860 -0.00860 -0.00221 D73 -1.77029 0.00000 0.00000 -0.00340 -0.00339 -1.77368 D74 1.92272 0.00000 0.00000 -0.00701 -0.00700 1.91572 D75 1.77578 0.00000 0.00000 -0.00358 -0.00360 1.77218 D76 -0.00090 0.00000 0.00000 0.00162 0.00161 0.00071 D77 -2.59107 0.00000 0.00000 -0.00199 -0.00200 -2.59308 D78 -1.91265 -0.00001 0.00000 -0.00691 -0.00692 -1.91957 D79 2.59386 -0.00001 0.00000 -0.00171 -0.00171 2.59215 D80 0.00368 -0.00001 0.00000 -0.00532 -0.00532 -0.00164 D81 0.65363 -0.00001 0.00000 -0.00832 -0.00835 0.64528 D82 -1.27146 -0.00001 0.00000 -0.01255 -0.01256 -1.28401 D83 2.45185 0.00000 0.00000 -0.00901 -0.00902 2.44283 D84 -2.16314 0.00000 0.00000 0.00217 0.00217 -2.16096 D85 -0.19016 0.00000 0.00000 0.00285 0.00285 -0.18731 D86 2.47096 0.00000 0.00000 -0.00027 -0.00027 2.47069 D87 2.15817 0.00002 0.00000 0.00475 0.00473 2.16290 D88 0.18441 0.00001 0.00000 0.00534 0.00534 0.18975 D89 -2.47251 0.00001 0.00000 0.00232 0.00232 -2.47019 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.033666 0.001800 NO RMS Displacement 0.006888 0.001200 NO Predicted change in Energy=-1.868534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060726 -0.538604 0.071855 2 6 0 0.096370 0.871910 0.034293 3 6 0 0.456626 1.492267 -1.147833 4 6 0 1.467111 0.853608 -2.077937 5 6 0 1.424659 -0.703090 -2.039337 6 6 0 0.386538 -1.238665 -1.075199 7 1 0 -0.433764 -1.044057 0.897527 8 1 0 -0.371371 1.444923 0.830914 9 1 0 0.347939 2.572500 -1.231727 10 1 0 1.327289 1.225370 -3.101932 11 1 0 1.257961 -1.116729 -3.043067 12 1 0 0.222431 -2.314843 -1.101359 13 1 0 2.407317 -1.083582 -1.728226 14 1 0 2.467819 1.195008 -1.779196 15 6 0 -3.260121 0.218767 -1.364438 16 6 0 -1.361513 0.831194 -2.392571 17 6 0 -1.399147 -0.551064 -2.354310 18 1 0 -4.135827 0.223115 -2.037595 19 1 0 -1.002255 1.453873 -3.200412 20 1 0 -1.074934 -1.236107 -3.125700 21 1 0 -3.578405 0.256204 -0.318926 22 8 0 -2.487207 -0.953316 -1.583826 23 8 0 -2.426787 1.333161 -1.648464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411464 0.000000 3 C 2.401835 1.382768 0.000000 4 C 2.921948 2.518090 1.514615 0.000000 5 C 2.518829 2.923169 2.559582 1.557756 0.000000 6 C 1.382741 2.402019 2.732796 2.559439 1.514628 7 H 1.087078 2.167290 3.377755 4.008472 3.492158 8 H 2.167315 1.087074 2.145521 3.491573 4.009741 9 H 3.385378 2.134971 1.088924 2.218830 3.541335 10 H 3.845609 3.387624 2.155873 1.098327 2.203984 11 H 3.386789 3.843712 3.322786 2.203963 1.098344 12 H 2.134855 3.385409 3.814590 3.541471 2.218762 13 H 3.007288 3.502984 3.282841 2.181511 1.098717 14 H 3.496556 3.002816 2.128821 1.098734 2.181429 15 C 3.696562 3.694465 3.934835 4.822741 4.822082 16 C 3.157928 2.831386 2.300439 2.846157 3.200244 17 C 2.831548 3.157032 3.012421 3.203892 2.845383 18 H 4.758262 4.756590 4.846963 5.638446 5.637098 19 H 3.975880 3.465396 2.518509 2.778136 3.448260 20 H 3.464187 3.975078 3.701575 3.453507 2.777095 21 H 3.745358 3.742704 4.300746 5.376639 5.376868 22 O 3.066794 3.553115 3.851897 4.375585 3.946238 23 O 3.556786 3.067694 2.930873 3.946753 4.374098 6 7 8 9 10 6 C 0.000000 7 H 2.145324 0.000000 8 H 3.377770 2.490652 0.000000 9 H 3.814573 4.268989 2.458318 0.000000 10 H 3.326278 4.924152 4.289630 2.504307 0.000000 11 H 2.155632 4.288997 4.921840 4.209454 2.343864 12 H 1.088933 2.457852 4.268737 4.890693 4.213800 13 H 2.129329 3.868835 4.545727 4.225456 2.895649 14 H 3.278736 4.538441 3.864729 2.586716 1.746815 15 C 3.937751 3.833993 3.829870 4.309961 5.007640 16 C 3.012552 3.898978 3.427521 2.702209 2.808598 17 C 2.301650 3.427747 3.896914 3.750888 3.338878 18 H 4.849205 4.891414 4.887974 5.125739 5.655349 19 H 3.700681 4.832798 4.080402 2.636299 2.342795 20 H 2.518027 4.078521 4.830912 4.485219 3.439492 21 H 4.304341 3.613752 3.608359 4.649152 5.722782 22 O 2.932325 3.222107 4.007403 4.537995 4.647762 23 O 3.854571 4.013151 3.222506 3.067366 4.027067 11 12 13 14 15 11 H 0.000000 12 H 2.505599 0.000000 13 H 1.746690 2.585091 0.000000 14 H 2.899182 4.221409 2.279963 0.000000 15 C 5.001441 4.314692 5.826518 5.825322 0.000000 16 C 3.328543 3.751488 4.279229 3.895174 2.244290 17 C 2.802604 2.703761 3.894191 4.281700 2.244039 18 H 5.647930 5.129541 6.679514 6.679783 1.104546 19 H 3.426563 4.484318 4.497910 3.758761 3.161368 20 H 2.337408 2.635296 3.755299 4.502721 3.161289 21 H 5.718070 4.654980 6.293649 6.290514 1.093526 22 O 4.022731 3.070614 4.898385 5.404234 1.421023 23 O 4.639423 4.541544 5.405143 4.898300 1.420208 16 17 18 19 20 16 C 0.000000 17 C 1.383300 0.000000 18 H 2.862270 2.861657 0.000000 19 H 1.081389 2.212054 3.561767 0.000000 20 H 2.212090 1.081407 3.561232 2.691999 0.000000 21 H 3.089535 3.089277 1.807107 4.046470 4.046275 22 O 2.259586 1.392596 2.075535 3.257758 2.109943 23 O 1.393009 2.259329 2.074716 2.110071 3.257433 21 22 23 21 H 0.000000 22 O 2.062431 0.000000 23 O 2.062458 2.288188 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 -0.814824 0.707459 1.465956 2 6 0 -0.812874 -0.704003 1.467475 3 6 0 -1.101502 -1.366168 0.288374 4 6 0 -2.083182 -0.780634 -0.705363 5 6 0 -2.082090 0.777115 -0.709747 6 6 0 -1.104197 1.366626 0.285391 7 1 0 -0.372538 1.248541 2.298634 8 1 0 -0.368579 -1.242108 2.301007 9 1 0 -0.961634 -2.445021 0.240762 10 1 0 -1.886156 -1.176676 -1.710676 11 1 0 -1.879101 1.167171 -1.716232 12 1 0 -0.966400 2.445666 0.235807 13 1 0 -3.087580 1.139700 -0.455379 14 1 0 -3.087803 -1.140232 -0.443365 15 6 0 2.587807 -0.000419 0.206755 16 6 0 0.755597 -0.691454 -0.889746 17 6 0 0.756318 0.691846 -0.889661 18 1 0 3.493915 0.000008 -0.424901 19 1 0 0.450490 -1.345574 -1.695003 20 1 0 0.451323 1.346426 -1.694611 21 1 0 2.857610 -0.000456 1.266475 22 8 0 1.796533 1.144116 -0.081744 23 8 0 1.797233 -1.144072 -0.083146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534908 0.9990996 0.9274403 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 649.1534088041 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002321 0.000113 -0.000617 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586017 A.U. after 10 cycles NFock= 10 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 -0.000005042 0.000006079 -0.000006556 2 6 -0.000019062 -0.000010954 -0.000005571 3 6 0.000012942 0.000003501 0.000003569 4 6 0.000021990 -0.000023413 -0.000018757 5 6 -0.000013410 0.000038809 -0.000011738 6 6 0.000035945 -0.000009168 0.000005193 7 1 0.000002154 0.000000008 0.000000363 8 1 0.000006341 0.000000315 0.000002850 9 1 -0.000008099 -0.000000731 0.000004849 10 1 -0.000015142 -0.000029284 0.000009281 11 1 0.000003430 0.000005317 -0.000003510 12 1 -0.000002575 0.000000920 -0.000001873 13 1 0.000002240 0.000014706 0.000011635 14 1 0.000001394 -0.000008176 -0.000003284 15 6 0.000035126 -0.000240696 0.000070762 16 6 -0.000066532 0.000034646 0.000008519 17 6 0.000180053 -0.000125733 -0.000079986 18 1 0.000016128 -0.000043039 0.000005251 19 1 0.000006152 0.000017618 -0.000009336 20 1 0.000009383 -0.000016889 0.000012710 21 1 -0.000022768 0.000032784 0.000004658 22 8 -0.000234264 0.000257544 -0.000017246 23 8 0.000053615 0.000095838 0.000018217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257544 RMS 0.000062596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182687 RMS 0.000024617 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03741 0.00050 0.00252 0.00317 0.00428 Eigenvalues --- 0.00886 0.01137 0.01371 0.01436 0.01634 Eigenvalues --- 0.01876 0.01992 0.02375 0.02624 0.03124 Eigenvalues --- 0.03313 0.03671 0.03773 0.04008 0.04095 Eigenvalues --- 0.04528 0.04695 0.05212 0.05901 0.06196 Eigenvalues --- 0.06423 0.07334 0.07548 0.07915 0.08815 Eigenvalues --- 0.09445 0.09600 0.09930 0.10980 0.11716 Eigenvalues --- 0.11785 0.12376 0.13413 0.16229 0.17678 Eigenvalues --- 0.22399 0.23203 0.24953 0.25578 0.26942 Eigenvalues --- 0.28355 0.28898 0.30038 0.30380 0.31695 Eigenvalues --- 0.31794 0.32739 0.33905 0.35225 0.35320 Eigenvalues --- 0.35939 0.36046 0.36295 0.37339 0.39163 Eigenvalues --- 0.40797 0.41445 0.43378 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57057 -0.54360 -0.17496 0.15439 0.13995 D17 D86 D11 D14 R22 1 0.12442 -0.12300 -0.12298 -0.12249 0.11977 RFO step: Lambda0=5.351460559D-10 Lambda=-1.16630207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154378 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 -0.00001 0.00000 -0.00006 -0.00006 2.66722 R2 2.61300 0.00000 0.00000 0.00006 0.00006 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 -0.00001 0.00000 0.00001 0.00001 2.61306 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86221 0.00002 0.00000 0.00002 0.00001 2.86222 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34720 0.00000 0.00000 0.00116 0.00116 4.34836 R9 2.94373 -0.00003 0.00000 -0.00018 -0.00018 2.94355 R10 2.07554 -0.00002 0.00000 -0.00002 -0.00002 2.07551 R11 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R14 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R16 4.34949 0.00001 0.00000 -0.00117 -0.00117 4.34831 R17 4.42724 0.00000 0.00000 -0.00487 -0.00487 4.42237 R18 2.08729 -0.00002 0.00000 -0.00004 -0.00004 2.08725 R19 2.06647 0.00001 0.00000 0.00010 0.00010 2.06657 R20 2.68534 -0.00018 0.00000 -0.00124 -0.00124 2.68410 R21 2.68380 0.00011 0.00000 0.00078 0.00078 2.68459 R22 2.61406 0.00004 0.00000 0.00021 0.00021 2.61427 R23 2.04353 0.00001 0.00000 0.00003 0.00003 2.04356 R24 2.63240 0.00004 0.00000 -0.00032 -0.00032 2.63208 R25 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R26 2.63163 0.00010 0.00000 0.00056 0.00056 2.63219 A1 2.06908 0.00001 0.00000 -0.00015 -0.00015 2.06893 A2 2.09019 0.00000 0.00000 0.00007 0.00007 2.09026 A3 2.09653 0.00000 0.00000 0.00014 0.00014 2.09667 A4 2.06879 0.00000 0.00000 0.00014 0.00014 2.06893 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09682 0.00000 0.00000 -0.00012 -0.00012 2.09670 A7 2.10554 -0.00001 0.00000 0.00046 0.00046 2.10601 A8 2.07706 0.00000 0.00000 -0.00013 -0.00013 2.07693 A9 1.69889 0.00000 0.00000 -0.00033 -0.00033 1.69856 A10 2.02370 0.00001 0.00000 0.00004 0.00004 2.02374 A11 1.64470 0.00000 0.00000 -0.00068 -0.00068 1.64402 A12 1.73605 -0.00001 0.00000 0.00012 0.00012 1.73617 A13 1.96924 0.00000 0.00000 -0.00008 -0.00008 1.96916 A14 1.92290 0.00000 0.00000 -0.00015 -0.00016 1.92274 A15 1.88562 0.00000 0.00000 0.00033 0.00033 1.88595 A16 1.93680 0.00000 0.00000 -0.00012 -0.00012 1.93667 A17 1.90561 -0.00001 0.00000 0.00001 0.00001 1.90562 A18 1.83824 0.00000 0.00000 0.00003 0.00003 1.83828 A19 1.96905 0.00000 0.00000 0.00013 0.00013 1.96918 A20 1.93675 0.00000 0.00000 -0.00007 -0.00007 1.93668 A21 1.90574 -0.00001 0.00000 -0.00011 -0.00011 1.90563 A22 1.92253 0.00000 0.00000 0.00016 0.00016 1.92269 A23 1.88630 0.00000 0.00000 -0.00029 -0.00029 1.88601 A24 1.83805 0.00001 0.00000 0.00017 0.00017 1.83822 A25 2.10659 0.00000 0.00000 -0.00042 -0.00042 2.10617 A26 2.07690 -0.00001 0.00000 0.00005 0.00005 2.07695 A27 1.69810 0.00000 0.00000 0.00034 0.00034 1.69844 A28 2.02357 0.00001 0.00000 0.00008 0.00008 2.02365 A29 1.64322 -0.00001 0.00000 0.00061 0.00061 1.64383 A30 1.73653 0.00000 0.00000 -0.00026 -0.00026 1.73627 A31 1.77092 0.00001 0.00000 0.00191 0.00191 1.77283 A32 1.93028 -0.00001 0.00000 -0.00031 -0.00031 1.92996 A33 1.91812 -0.00005 0.00000 -0.00021 -0.00021 1.91791 A34 1.91796 0.00003 0.00000 0.00004 0.00004 1.91800 A35 1.91151 0.00005 0.00000 0.00088 0.00088 1.91239 A36 1.91254 -0.00001 0.00000 -0.00045 -0.00045 1.91209 A37 1.87253 -0.00001 0.00000 0.00008 0.00008 1.87261 A38 1.86888 -0.00001 0.00000 -0.00051 -0.00052 1.86836 A39 1.54697 0.00000 0.00000 -0.00085 -0.00085 1.54612 A40 1.78423 0.00000 0.00000 0.00042 0.00042 1.78465 A41 2.22066 -0.00001 0.00000 0.00012 0.00012 2.22078 A42 1.90128 0.00001 0.00000 0.00040 0.00040 1.90167 A43 2.03265 0.00000 0.00000 0.00003 0.00003 2.03268 A44 1.86793 0.00000 0.00000 0.00045 0.00045 1.86838 A45 1.54537 -0.00001 0.00000 0.00052 0.00052 1.54588 A46 1.78483 0.00005 0.00000 0.00035 0.00035 1.78518 A47 2.22070 0.00003 0.00000 0.00031 0.00031 2.22101 A48 1.90201 -0.00007 0.00000 -0.00061 -0.00061 1.90140 A49 2.03300 0.00003 0.00000 -0.00040 -0.00040 2.03261 A50 1.81602 -0.00001 0.00000 -0.00026 -0.00026 1.81576 A51 1.84641 0.00009 0.00000 0.00102 0.00101 1.84743 A52 1.84709 -0.00001 0.00000 0.00009 0.00009 1.84718 D1 -0.00087 0.00000 0.00000 0.00065 0.00065 -0.00023 D2 2.89207 0.00001 0.00000 0.00079 0.00079 2.89285 D3 -2.89358 0.00000 0.00000 0.00039 0.00039 -2.89319 D4 -0.00064 0.00000 0.00000 0.00053 0.00053 -0.00011 D5 0.58044 -0.00001 0.00000 0.00044 0.00044 0.58089 D6 -2.98684 0.00000 0.00000 -0.00032 -0.00032 -2.98716 D7 -1.15189 0.00000 0.00000 -0.00039 -0.00039 -1.15228 D8 -2.81097 0.00000 0.00000 0.00069 0.00069 -2.81027 D9 -0.09507 0.00000 0.00000 -0.00007 -0.00007 -0.09513 D10 1.73989 0.00000 0.00000 -0.00014 -0.00014 1.73974 D11 -0.58159 0.00001 0.00000 0.00058 0.00058 -0.58101 D12 2.98766 0.00000 0.00000 -0.00042 -0.00042 2.98725 D13 1.15274 0.00001 0.00000 -0.00032 -0.00032 1.15242 D14 2.80962 0.00000 0.00000 0.00042 0.00043 2.81004 D15 0.09569 0.00000 0.00000 -0.00058 -0.00058 0.09511 D16 -1.73923 0.00000 0.00000 -0.00048 -0.00048 -1.73971 D17 0.55412 0.00000 0.00000 -0.00302 -0.00302 0.55110 D18 2.72941 0.00000 0.00000 -0.00336 -0.00336 2.72605 D19 -1.55422 0.00000 0.00000 -0.00321 -0.00321 -1.55744 D20 -3.00269 0.00000 0.00000 -0.00209 -0.00209 -3.00478 D21 -0.82741 0.00000 0.00000 -0.00243 -0.00243 -0.82983 D22 1.17215 0.00000 0.00000 -0.00229 -0.00229 1.16986 D23 -1.21061 -0.00001 0.00000 -0.00230 -0.00230 -1.21292 D24 0.96467 -0.00001 0.00000 -0.00264 -0.00264 0.96203 D25 2.96422 0.00000 0.00000 -0.00249 -0.00249 2.96173 D26 -0.99460 -0.00001 0.00000 -0.00145 -0.00145 -0.99605 D27 3.04156 0.00000 0.00000 -0.00115 -0.00115 3.04041 D28 1.00297 0.00000 0.00000 -0.00102 -0.00102 1.00195 D29 1.12865 -0.00001 0.00000 -0.00117 -0.00117 1.12748 D30 -1.11837 0.00000 0.00000 -0.00087 -0.00087 -1.11924 D31 3.12622 -0.00001 0.00000 -0.00073 -0.00073 3.12549 D32 -3.10891 0.00000 0.00000 -0.00126 -0.00126 -3.11017 D33 0.92725 0.00001 0.00000 -0.00096 -0.00096 0.92629 D34 -1.11135 0.00000 0.00000 -0.00082 -0.00082 -1.11217 D35 -0.00472 0.00000 0.00000 0.00386 0.00386 -0.00086 D36 2.16230 0.00000 0.00000 0.00412 0.00412 2.16642 D37 -2.10246 0.00000 0.00000 0.00423 0.00423 -2.09823 D38 -2.17239 0.00000 0.00000 0.00422 0.00422 -2.16817 D39 -0.00537 0.00001 0.00000 0.00448 0.00448 -0.00090 D40 2.01306 0.00000 0.00000 0.00458 0.00458 2.01764 D41 2.09219 0.00000 0.00000 0.00424 0.00424 2.09643 D42 -2.02398 0.00001 0.00000 0.00450 0.00450 -2.01948 D43 -0.00555 0.00000 0.00000 0.00460 0.00460 -0.00095 D44 -0.62270 0.00001 0.00000 0.00229 0.00229 -0.62041 D45 1.57109 0.00001 0.00000 0.00199 0.00199 1.57308 D46 -2.65213 0.00000 0.00000 0.00196 0.00196 -2.65017 D47 -0.54693 0.00001 0.00000 -0.00291 -0.00291 -0.54983 D48 3.00799 0.00001 0.00000 -0.00217 -0.00217 3.00582 D49 1.21616 0.00000 0.00000 -0.00221 -0.00221 1.21396 D50 -2.72173 0.00000 0.00000 -0.00304 -0.00304 -2.72477 D51 0.83318 0.00000 0.00000 -0.00230 -0.00230 0.83088 D52 -0.95864 0.00000 0.00000 -0.00234 -0.00234 -0.96098 D53 1.56194 0.00000 0.00000 -0.00316 -0.00316 1.55877 D54 -1.16633 -0.00001 0.00000 -0.00242 -0.00242 -1.16876 D55 -2.95816 -0.00001 0.00000 -0.00246 -0.00246 -2.96062 D56 0.99840 -0.00001 0.00000 -0.00142 -0.00142 0.99699 D57 -3.03852 0.00001 0.00000 -0.00080 -0.00080 -3.03932 D58 -0.99989 0.00004 0.00000 -0.00106 -0.00106 -1.00095 D59 -1.12550 -0.00001 0.00000 -0.00116 -0.00116 -1.12666 D60 1.12076 0.00002 0.00000 -0.00054 -0.00054 1.12022 D61 -3.12379 0.00005 0.00000 -0.00080 -0.00080 -3.12459 D62 3.11246 -0.00002 0.00000 -0.00133 -0.00133 3.11112 D63 -0.92447 0.00000 0.00000 -0.00072 -0.00072 -0.92518 D64 1.11416 0.00004 0.00000 -0.00098 -0.00098 1.11319 D65 -0.33666 -0.00001 0.00000 -0.00379 -0.00380 -0.34045 D66 1.78065 0.00002 0.00000 0.00303 0.00303 1.78368 D67 -2.37868 0.00001 0.00000 0.00307 0.00307 -2.37561 D68 -0.30410 0.00002 0.00000 0.00306 0.00306 -0.30104 D69 -1.78166 0.00003 0.00000 -0.00202 -0.00202 -1.78368 D70 2.37711 0.00003 0.00000 -0.00136 -0.00136 2.37575 D71 0.30320 -0.00002 0.00000 -0.00221 -0.00221 0.30099 D72 -0.00221 0.00001 0.00000 0.00169 0.00169 -0.00052 D73 -1.77368 0.00001 0.00000 0.00047 0.00047 -1.77321 D74 1.91572 0.00003 0.00000 0.00203 0.00203 1.91774 D75 1.77218 0.00000 0.00000 0.00018 0.00018 1.77236 D76 0.00071 0.00000 0.00000 -0.00104 -0.00104 -0.00033 D77 -2.59308 0.00002 0.00000 0.00052 0.00052 -2.59256 D78 -1.91957 0.00000 0.00000 0.00127 0.00127 -1.91830 D79 2.59215 0.00000 0.00000 0.00005 0.00005 2.59220 D80 -0.00164 0.00003 0.00000 0.00161 0.00161 -0.00003 D81 0.64528 0.00000 0.00000 0.00177 0.00177 0.64705 D82 -1.28401 0.00002 0.00000 0.00307 0.00307 -1.28094 D83 2.44283 0.00001 0.00000 0.00181 0.00181 2.44464 D84 -2.16096 0.00001 0.00000 0.00068 0.00068 -2.16029 D85 -0.18731 0.00000 0.00000 0.00045 0.00045 -0.18686 D86 2.47069 0.00000 0.00000 0.00142 0.00142 2.47211 D87 2.16290 -0.00003 0.00000 -0.00235 -0.00236 2.16054 D88 0.18975 -0.00002 0.00000 -0.00279 -0.00279 0.18696 D89 -2.47019 0.00000 0.00000 -0.00168 -0.00169 -2.47187 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007880 0.001800 NO RMS Displacement 0.001544 0.001200 NO Predicted change in Energy=-5.827715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059628 -0.538534 0.071606 2 6 0 0.096558 0.871920 0.034256 3 6 0 0.457345 1.492300 -1.147700 4 6 0 1.466641 0.853198 -2.078803 5 6 0 1.425269 -0.703380 -2.038123 6 6 0 0.385580 -1.238568 -1.075462 7 1 0 -0.435611 -1.043724 0.896990 8 1 0 -0.370534 1.445253 0.831032 9 1 0 0.349183 2.572610 -1.231295 10 1 0 1.324400 1.223429 -3.103006 11 1 0 1.261245 -1.118476 -3.041672 12 1 0 0.220871 -2.314641 -1.101972 13 1 0 2.407491 -1.082581 -1.724056 14 1 0 2.467756 1.195623 -1.782650 15 6 0 -3.259882 0.217789 -1.363943 16 6 0 -1.361786 0.832021 -2.392541 17 6 0 -1.398437 -0.550408 -2.355484 18 1 0 -4.136874 0.222947 -2.035384 19 1 0 -1.002257 1.455765 -3.199460 20 1 0 -1.073907 -1.234800 -3.127310 21 1 0 -3.576470 0.254454 -0.317832 22 8 0 -2.487746 -0.953390 -1.586614 23 8 0 -2.427007 1.333036 -1.648039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 C 2.401910 1.382772 0.000000 4 C 2.922475 2.518430 1.514622 0.000000 5 C 2.518552 2.922635 2.559441 1.557659 0.000000 6 C 1.382771 2.401909 2.732765 2.559466 1.514627 7 H 1.087078 2.167304 3.377802 4.009017 3.491933 8 H 2.167298 1.087078 2.145455 3.491830 4.009188 9 H 3.385352 2.134897 1.088925 2.218865 3.541333 10 H 3.844778 3.387264 2.155758 1.098315 2.203801 11 H 3.387139 3.844412 3.324084 2.203815 1.098325 12 H 2.134910 3.385357 3.814552 3.541376 2.218810 13 H 3.005469 3.500306 3.281046 2.181349 1.098723 14 H 3.499235 3.004748 2.129068 1.098723 2.181343 15 C 3.694857 3.694393 3.935596 4.822321 4.822210 16 C 3.157667 2.831555 2.301052 2.845854 3.201678 17 C 2.831405 3.157353 3.012528 3.202394 2.845598 18 H 4.757088 4.756735 4.848308 5.639014 5.638752 19 H 3.975513 3.464851 2.518233 2.777485 3.450144 20 H 3.464499 3.975394 3.701441 3.451592 2.777520 21 H 3.741885 3.741172 4.300304 5.375173 5.375336 22 O 3.067722 3.554941 3.853260 4.375293 3.946904 23 O 3.555742 3.067755 2.931756 3.946682 4.374835 6 7 8 9 10 6 C 0.000000 7 H 2.145434 0.000000 8 H 3.377769 2.490701 0.000000 9 H 3.814536 4.268884 2.458072 0.000000 10 H 3.324717 4.923168 4.289366 2.504923 0.000000 11 H 2.155735 4.289285 4.922727 4.211109 2.343559 12 H 1.088929 2.458058 4.268849 4.890645 4.211870 13 H 2.129115 3.867120 4.542669 4.223726 2.896941 14 H 3.280375 4.541441 3.866464 2.586201 1.746818 15 C 3.936189 3.831415 3.830524 4.311395 5.005126 16 C 3.012528 3.898363 3.427836 2.702880 2.805986 17 C 2.301029 3.427678 3.897836 3.751162 3.334535 18 H 4.848718 4.889031 4.888322 5.127590 5.653874 19 H 3.700931 4.832126 4.079713 2.635794 2.340217 20 H 2.517975 4.079084 4.831759 4.485134 3.434436 21 H 4.301274 3.609163 3.607758 4.649625 5.719670 22 O 2.932338 3.222997 4.010124 4.539504 4.644399 23 O 3.853781 4.011461 3.222959 3.068786 4.025170 11 12 13 14 15 11 H 0.000000 12 H 2.505120 0.000000 13 H 1.746792 2.585782 0.000000 14 H 2.897561 4.223005 2.279754 0.000000 15 C 5.004094 4.312478 5.825784 5.825574 0.000000 16 C 3.332581 3.751247 4.280190 3.894813 2.244562 17 C 2.804899 2.702955 3.894483 4.280678 2.244606 18 H 5.652585 5.128406 6.680572 6.680652 1.104525 19 H 3.431480 4.484581 4.499600 3.757129 3.162053 20 H 2.339615 2.635242 3.756651 4.500938 3.161956 21 H 5.719067 4.651335 6.290701 6.290005 1.093582 22 O 4.024845 3.069933 4.898870 5.404969 1.420365 23 O 4.642771 4.540373 5.404937 4.898541 1.420622 16 17 18 19 20 16 C 0.000000 17 C 1.383411 0.000000 18 H 2.863502 2.863491 0.000000 19 H 1.081405 2.212235 3.563809 0.000000 20 H 2.212354 1.081401 3.563579 2.692486 0.000000 21 H 3.089147 3.089281 1.806939 4.046419 4.046464 22 O 2.259424 1.392893 2.074798 3.257603 2.109947 23 O 1.392837 2.259600 2.075085 2.109949 3.257745 21 22 23 21 H 0.000000 22 O 2.062526 0.000000 23 O 2.062536 2.288057 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 -0.813827 0.706196 1.466573 2 6 0 -0.813394 -0.705236 1.466961 3 6 0 -1.102561 -1.366317 0.287379 4 6 0 -2.082839 -0.779279 -0.706865 5 6 0 -2.082676 0.778379 -0.707805 6 6 0 -1.103132 1.366448 0.286562 7 1 0 -0.370761 1.246200 2.299535 8 1 0 -0.369903 -1.244501 2.300176 9 1 0 -0.963394 -2.445232 0.239076 10 1 0 -1.883401 -1.172850 -1.712659 11 1 0 -1.882253 1.170708 -1.713900 12 1 0 -0.964540 2.445414 0.237652 13 1 0 -3.087802 1.139691 -0.450186 14 1 0 -3.087798 -1.140062 -0.447856 15 6 0 2.587406 -0.000040 0.207676 16 6 0 0.755762 -0.691593 -0.890001 17 6 0 0.755770 0.691818 -0.889912 18 1 0 3.494793 0.000089 -0.422104 19 1 0 0.450336 -1.345981 -1.694941 20 1 0 0.450669 1.346505 -1.694726 21 1 0 2.855376 -0.000340 1.267918 22 8 0 1.797291 1.143910 -0.083068 23 8 0 1.797161 -1.144147 -0.083356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534156 0.9990569 0.9274413 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 649.1467380335 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000359 -0.000022 0.000094 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586503 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000003865 0.000001421 0.000003385 2 6 0.000004072 -0.000000092 0.000000556 3 6 -0.000003629 0.000003530 0.000002695 4 6 -0.000003912 -0.000000389 -0.000000609 5 6 0.000000826 -0.000001606 -0.000003183 6 6 -0.000009595 -0.000005344 -0.000000767 7 1 0.000000332 0.000000284 -0.000000568 8 1 0.000000131 -0.000000173 -0.000000720 9 1 0.000003341 0.000000501 -0.000001895 10 1 0.000000926 -0.000002261 -0.000003321 11 1 0.000000874 0.000000037 -0.000001956 12 1 0.000002127 -0.000000322 0.000002031 13 1 -0.000000712 0.000000300 -0.000000568 14 1 0.000000756 0.000000912 -0.000001716 15 6 -0.000012812 0.000082732 -0.000003792 16 6 0.000028128 -0.000002872 -0.000008273 17 6 -0.000045421 0.000029854 0.000017591 18 1 -0.000001039 0.000016979 -0.000002456 19 1 -0.000005775 0.000006277 0.000004026 20 1 -0.000003945 0.000005868 -0.000002718 21 1 0.000007182 -0.000011743 0.000000706 22 8 0.000062689 -0.000087279 0.000008846 23 8 -0.000028408 -0.000036613 -0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087279 RMS 0.000019372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064421 RMS 0.000007550 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03739 -0.00026 0.00260 0.00319 0.00428 Eigenvalues --- 0.00887 0.01137 0.01372 0.01437 0.01634 Eigenvalues --- 0.01877 0.01992 0.02383 0.02627 0.03133 Eigenvalues --- 0.03314 0.03673 0.03775 0.04008 0.04097 Eigenvalues --- 0.04532 0.04696 0.05214 0.05901 0.06197 Eigenvalues --- 0.06425 0.07334 0.07548 0.07920 0.08819 Eigenvalues --- 0.09456 0.09659 0.09938 0.10999 0.11717 Eigenvalues --- 0.11785 0.12386 0.13417 0.16236 0.17685 Eigenvalues --- 0.22427 0.23226 0.24955 0.25601 0.26943 Eigenvalues --- 0.28356 0.28915 0.30038 0.30380 0.31696 Eigenvalues --- 0.31796 0.32740 0.33910 0.35225 0.35320 Eigenvalues --- 0.35939 0.36047 0.36300 0.37354 0.39166 Eigenvalues --- 0.40798 0.41446 0.43378 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57000 -0.54423 -0.17450 0.15416 0.14060 D17 D86 D11 D14 R22 1 0.12483 -0.12376 -0.12324 -0.12240 0.11983 RFO step: Lambda0=7.182498693D-11 Lambda=-2.57359032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05834599 RMS(Int)= 0.00250093 Iteration 2 RMS(Cart)= 0.00301161 RMS(Int)= 0.00082361 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00082360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00006 0.00080 2.66802 R2 2.61306 0.00000 0.00000 0.00106 0.00155 2.61460 R3 2.05428 0.00000 0.00000 -0.00008 -0.00008 2.05420 R4 2.61306 0.00000 0.00000 -0.00086 -0.00063 2.61243 R5 2.05428 0.00000 0.00000 0.00007 0.00007 2.05435 R6 2.86222 0.00000 0.00000 0.00059 0.00001 2.86223 R7 2.05777 0.00000 0.00000 0.00038 0.00038 2.05815 R8 4.34836 0.00000 0.00000 0.03617 0.03568 4.38403 R9 2.94355 0.00000 0.00000 0.00006 -0.00005 2.94350 R10 2.07551 0.00000 0.00000 0.00159 0.00242 2.07793 R11 2.07629 0.00000 0.00000 -0.00005 -0.00005 2.07624 R12 2.86223 0.00000 0.00000 0.00085 0.00091 2.86314 R13 2.07553 0.00000 0.00000 -0.00127 -0.00127 2.07426 R14 2.07629 0.00000 0.00000 0.00018 0.00018 2.07646 R15 2.05778 0.00000 0.00000 -0.00034 -0.00034 2.05744 R16 4.34831 0.00000 0.00000 -0.03880 -0.03922 4.30910 R17 4.42237 0.00000 0.00000 -0.11761 -0.11687 4.30550 R18 2.08725 0.00000 0.00000 0.00006 0.00006 2.08731 R19 2.06657 0.00000 0.00000 -0.00074 -0.00074 2.06583 R20 2.68410 0.00006 0.00000 0.01454 0.01467 2.69877 R21 2.68459 -0.00004 0.00000 -0.00834 -0.00818 2.67640 R22 2.61427 0.00000 0.00000 -0.00123 -0.00204 2.61223 R23 2.04356 0.00000 0.00000 -0.00085 -0.00152 2.04204 R24 2.63208 -0.00001 0.00000 -0.00250 -0.00255 2.62953 R25 2.04355 0.00000 0.00000 0.00070 0.00070 2.04425 R26 2.63219 -0.00002 0.00000 0.00021 0.00014 2.63233 A1 2.06893 0.00000 0.00000 -0.00288 -0.00352 2.06541 A2 2.09026 0.00000 0.00000 -0.00031 0.00003 2.09029 A3 2.09667 0.00000 0.00000 0.00364 0.00393 2.10060 A4 2.06893 0.00000 0.00000 0.00353 0.00263 2.07156 A5 2.09025 0.00000 0.00000 -0.00055 -0.00009 2.09016 A6 2.09670 0.00000 0.00000 -0.00418 -0.00374 2.09296 A7 2.10601 0.00000 0.00000 0.01477 0.01395 2.11996 A8 2.07693 0.00000 0.00000 0.00024 0.00045 2.07739 A9 1.69856 0.00000 0.00000 -0.01527 -0.01437 1.68418 A10 2.02374 0.00000 0.00000 -0.00470 -0.00431 2.01943 A11 1.64402 0.00000 0.00000 -0.02336 -0.02514 1.61888 A12 1.73617 0.00000 0.00000 0.01438 0.01506 1.75123 A13 1.96916 0.00000 0.00000 0.00004 -0.00265 1.96651 A14 1.92274 0.00000 0.00000 -0.00391 -0.00454 1.91820 A15 1.88595 0.00000 0.00000 0.00737 0.00861 1.89456 A16 1.93667 0.00000 0.00000 -0.00067 0.00149 1.93817 A17 1.90562 0.00000 0.00000 0.00092 0.00132 1.90694 A18 1.83828 0.00000 0.00000 -0.00370 -0.00403 1.83424 A19 1.96918 0.00000 0.00000 0.00042 -0.00297 1.96621 A20 1.93668 0.00000 0.00000 -0.00233 -0.00106 1.93562 A21 1.90563 0.00000 0.00000 -0.00070 0.00002 1.90565 A22 1.92269 0.00000 0.00000 0.00616 0.00695 1.92964 A23 1.88601 0.00000 0.00000 -0.00790 -0.00660 1.87941 A24 1.83822 0.00000 0.00000 0.00437 0.00386 1.84208 A25 2.10617 0.00000 0.00000 -0.01643 -0.01735 2.08882 A26 2.07695 0.00000 0.00000 0.00025 0.00029 2.07724 A27 1.69844 0.00000 0.00000 0.01447 0.01545 1.71389 A28 2.02365 0.00000 0.00000 0.00423 0.00480 2.02844 A29 1.64383 0.00000 0.00000 0.02441 0.02305 1.66688 A30 1.73627 0.00000 0.00000 -0.01059 -0.01039 1.72588 A31 1.77283 0.00000 0.00000 0.05899 0.05647 1.82930 A32 1.92996 0.00000 0.00000 0.00306 0.00306 1.93302 A33 1.91791 0.00001 0.00000 0.00303 0.00313 1.92104 A34 1.91800 -0.00001 0.00000 -0.00305 -0.00289 1.91510 A35 1.91239 -0.00001 0.00000 -0.00811 -0.00815 1.90424 A36 1.91209 0.00001 0.00000 0.00418 0.00408 1.91616 A37 1.87261 0.00000 0.00000 0.00079 0.00068 1.87330 A38 1.86836 0.00000 0.00000 -0.00814 -0.00887 1.85949 A39 1.54612 0.00000 0.00000 -0.02236 -0.02255 1.52357 A40 1.78465 0.00000 0.00000 0.02296 0.02384 1.80848 A41 2.22078 0.00000 0.00000 0.01165 0.01085 2.23164 A42 1.90167 0.00000 0.00000 -0.00507 -0.00509 1.89659 A43 2.03268 0.00000 0.00000 -0.00034 0.00059 2.03328 A44 1.86838 0.00000 0.00000 0.00905 0.00738 1.87576 A45 1.54588 0.00000 0.00000 0.02598 0.02643 1.57231 A46 1.78518 -0.00001 0.00000 -0.02908 -0.02783 1.75735 A47 2.22101 -0.00001 0.00000 -0.01163 -0.01183 2.20918 A48 1.90140 0.00002 0.00000 0.00837 0.00856 1.90996 A49 2.03261 -0.00001 0.00000 -0.00282 -0.00272 2.02989 A50 1.81576 0.00000 0.00000 -0.03149 -0.03582 1.77994 A51 1.84743 -0.00003 0.00000 -0.00801 -0.00834 1.83908 A52 1.84718 0.00001 0.00000 0.00423 0.00401 1.85120 D1 -0.00023 0.00000 0.00000 0.02722 0.02710 0.02688 D2 2.89285 0.00000 0.00000 0.02127 0.02127 2.91412 D3 -2.89319 0.00000 0.00000 0.02469 0.02457 -2.86862 D4 -0.00011 0.00000 0.00000 0.01874 0.01873 0.01862 D5 0.58089 0.00000 0.00000 0.01854 0.01765 0.59854 D6 -2.98716 0.00000 0.00000 -0.01205 -0.01216 -2.99932 D7 -1.15228 0.00000 0.00000 -0.01564 -0.01490 -1.16717 D8 -2.81027 0.00000 0.00000 0.02050 0.01962 -2.79065 D9 -0.09513 0.00000 0.00000 -0.01009 -0.01019 -0.10532 D10 1.73974 0.00000 0.00000 -0.01369 -0.01292 1.72682 D11 -0.58101 0.00000 0.00000 0.01740 0.01847 -0.56254 D12 2.98725 0.00000 0.00000 -0.00871 -0.00832 2.97893 D13 1.15242 0.00000 0.00000 -0.01641 -0.01742 1.13500 D14 2.81004 0.00000 0.00000 0.02283 0.02378 2.83382 D15 0.09511 0.00000 0.00000 -0.00327 -0.00301 0.09210 D16 -1.73971 0.00000 0.00000 -0.01098 -0.01211 -1.75182 D17 0.55110 0.00000 0.00000 -0.11023 -0.11065 0.44045 D18 2.72605 0.00000 0.00000 -0.11407 -0.11409 2.61197 D19 -1.55744 0.00000 0.00000 -0.11646 -0.11654 -1.67398 D20 -3.00478 0.00000 0.00000 -0.08391 -0.08377 -3.08855 D21 -0.82983 0.00000 0.00000 -0.08776 -0.08720 -0.91704 D22 1.16986 0.00000 0.00000 -0.09014 -0.08966 1.08021 D23 -1.21292 0.00000 0.00000 -0.08061 -0.08040 -1.29332 D24 0.96203 0.00000 0.00000 -0.08446 -0.08384 0.87820 D25 2.96173 0.00000 0.00000 -0.08684 -0.08629 2.87544 D26 -0.99605 0.00000 0.00000 -0.06283 -0.06246 -1.05851 D27 3.04041 0.00000 0.00000 -0.06517 -0.06417 2.97624 D28 1.00195 0.00000 0.00000 -0.06154 -0.06119 0.94077 D29 1.12748 0.00000 0.00000 -0.05485 -0.05490 1.07258 D30 -1.11924 0.00000 0.00000 -0.05719 -0.05661 -1.17585 D31 3.12549 0.00000 0.00000 -0.05356 -0.05363 3.07185 D32 -3.11017 0.00000 0.00000 -0.06253 -0.06267 3.11035 D33 0.92629 0.00000 0.00000 -0.06487 -0.06438 0.86191 D34 -1.11217 0.00000 0.00000 -0.06123 -0.06140 -1.17357 D35 -0.00086 0.00000 0.00000 0.14532 0.14532 0.14446 D36 2.16642 0.00000 0.00000 0.15196 0.15144 2.31785 D37 -2.09823 0.00000 0.00000 0.15552 0.15553 -1.94271 D38 -2.16817 0.00000 0.00000 0.15096 0.15213 -2.01604 D39 -0.00090 0.00000 0.00000 0.15761 0.15825 0.15735 D40 2.01764 0.00000 0.00000 0.16116 0.16234 2.17997 D41 2.09643 0.00000 0.00000 0.15529 0.15539 2.25181 D42 -2.01948 0.00000 0.00000 0.16193 0.16151 -1.85798 D43 -0.00095 0.00000 0.00000 0.16549 0.16560 0.16465 D44 -0.62041 0.00000 0.00000 0.08323 0.08526 -0.53515 D45 1.57308 0.00000 0.00000 0.07992 0.07959 1.65267 D46 -2.65017 0.00000 0.00000 0.07852 0.07958 -2.57059 D47 -0.54983 0.00000 0.00000 -0.11117 -0.11069 -0.66052 D48 3.00582 0.00000 0.00000 -0.08074 -0.08083 2.92500 D49 1.21396 0.00000 0.00000 -0.08216 -0.08204 1.13192 D50 -2.72477 0.00000 0.00000 -0.11313 -0.11242 -2.83719 D51 0.83088 0.00000 0.00000 -0.08270 -0.08256 0.74832 D52 -0.96098 0.00000 0.00000 -0.08412 -0.08377 -1.04475 D53 1.55877 0.00000 0.00000 -0.11720 -0.11699 1.44178 D54 -1.16876 0.00000 0.00000 -0.08677 -0.08713 -1.25589 D55 -2.96062 0.00000 0.00000 -0.08818 -0.08834 -3.04896 D56 0.99699 0.00000 0.00000 -0.06349 -0.06365 0.93334 D57 -3.03932 0.00000 0.00000 -0.06428 -0.06434 -3.10366 D58 -1.00095 -0.00001 0.00000 -0.06355 -0.06376 -1.06471 D59 -1.12666 0.00000 0.00000 -0.05387 -0.05354 -1.18020 D60 1.12022 0.00000 0.00000 -0.05466 -0.05424 1.06599 D61 -3.12459 -0.00001 0.00000 -0.05393 -0.05365 3.10495 D62 3.11112 0.00001 0.00000 -0.06194 -0.06183 3.04930 D63 -0.92518 0.00000 0.00000 -0.06273 -0.06252 -0.98771 D64 1.11319 -0.00001 0.00000 -0.06200 -0.06194 1.05125 D65 -0.34045 0.00000 0.00000 -0.14824 -0.14941 -0.48987 D66 1.78368 -0.00001 0.00000 0.00858 0.00847 1.79215 D67 -2.37561 0.00000 0.00000 0.00910 0.00901 -2.36660 D68 -0.30104 0.00000 0.00000 0.01008 0.00979 -0.29126 D69 -1.78368 -0.00001 0.00000 0.00576 0.00578 -1.77790 D70 2.37575 -0.00001 0.00000 0.00122 0.00121 2.37696 D71 0.30099 0.00000 0.00000 0.00816 0.00832 0.30931 D72 -0.00052 0.00000 0.00000 0.07281 0.07260 0.07208 D73 -1.77321 0.00000 0.00000 0.03584 0.03670 -1.73651 D74 1.91774 -0.00001 0.00000 0.04747 0.04795 1.96570 D75 1.77236 0.00000 0.00000 0.04146 0.03984 1.81220 D76 -0.00033 0.00000 0.00000 0.00448 0.00394 0.00361 D77 -2.59256 -0.00001 0.00000 0.01612 0.01519 -2.57737 D78 -1.91830 0.00000 0.00000 0.05258 0.05175 -1.86655 D79 2.59220 0.00000 0.00000 0.01561 0.01585 2.60805 D80 -0.00003 -0.00001 0.00000 0.02724 0.02710 0.02707 D81 0.64705 0.00000 0.00000 0.07205 0.07004 0.71709 D82 -1.28094 0.00000 0.00000 0.09743 0.09699 -1.18395 D83 2.44464 0.00000 0.00000 0.08645 0.08544 2.53008 D84 -2.16029 0.00000 0.00000 -0.02167 -0.02116 -2.18145 D85 -0.18686 0.00000 0.00000 -0.02206 -0.02202 -0.20888 D86 2.47211 0.00000 0.00000 -0.00781 -0.00772 2.46439 D87 2.16054 0.00000 0.00000 -0.02339 -0.02443 2.13611 D88 0.18696 0.00000 0.00000 -0.02322 -0.02293 0.16402 D89 -2.47187 0.00000 0.00000 -0.00936 -0.00924 -2.48111 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.268985 0.001800 NO RMS Displacement 0.058254 0.001200 NO Predicted change in Energy=-7.797960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030595 -0.525721 0.067604 2 6 0 0.125354 0.882627 0.037304 3 6 0 0.495991 1.497629 -1.144025 4 6 0 1.446724 0.832177 -2.117354 5 6 0 1.439263 -0.720799 -1.997216 6 6 0 0.345297 -1.230017 -1.080981 7 1 0 -0.494395 -1.013807 0.884794 8 1 0 -0.312207 1.470253 0.840455 9 1 0 0.423490 2.581622 -1.220850 10 1 0 1.214453 1.149984 -3.144077 11 1 0 1.362743 -1.189778 -2.986681 12 1 0 0.149247 -2.300446 -1.114497 13 1 0 2.401676 -1.055815 -1.586211 14 1 0 2.461927 1.205669 -1.924991 15 6 0 -3.257519 0.176500 -1.363596 16 6 0 -1.373052 0.867761 -2.365510 17 6 0 -1.382986 -0.514398 -2.385048 18 1 0 -4.135241 0.213735 -2.033123 19 1 0 -1.030358 1.539574 -3.139414 20 1 0 -1.040628 -1.150176 -3.190532 21 1 0 -3.570060 0.145912 -0.316484 22 8 0 -2.470993 -0.980458 -1.650620 23 8 0 -2.437865 1.309814 -1.586411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411857 0.000000 3 C 2.403868 1.382438 0.000000 4 C 2.936554 2.528066 1.514626 0.000000 5 C 2.507167 2.904583 2.557170 1.557633 0.000000 6 C 1.383589 2.400459 2.732533 2.557314 1.515108 7 H 1.087034 2.167670 3.377022 4.023493 3.482940 8 H 2.167654 1.087113 2.142917 3.499945 3.990079 9 H 3.386747 2.135046 1.089128 2.216142 3.541260 10 H 3.811089 3.373248 2.153428 1.099596 2.205824 11 H 3.397682 3.869170 3.371764 2.202517 1.097651 12 H 2.135671 3.385140 3.813984 3.535887 2.222301 13 H 2.939069 3.402204 3.216712 2.181412 1.098817 14 H 3.588805 3.068311 2.135429 1.098698 2.182278 15 C 3.654195 3.728936 3.985276 4.809154 4.823524 16 C 3.135612 2.831776 2.319931 2.830899 3.250890 17 C 2.830873 3.177194 3.019759 3.145184 2.856240 18 H 4.723774 4.784011 4.887452 5.616752 5.652410 19 H 3.959297 3.443659 2.512585 2.771453 3.537362 20 H 3.486103 3.988826 3.682426 3.356837 2.785360 21 H 3.682843 3.784707 4.364027 5.374218 5.354379 22 O 3.068717 3.614027 3.898788 4.341889 3.934166 23 O 3.492599 3.064153 2.972960 3.949693 4.395938 6 7 8 9 10 6 C 0.000000 7 H 2.148511 0.000000 8 H 3.378711 2.491127 0.000000 9 H 3.815006 4.266539 2.454663 0.000000 10 H 3.267446 4.882003 4.278990 2.524680 0.000000 11 H 2.160672 4.297469 4.952594 4.268935 2.349734 12 H 1.088750 2.463104 4.272347 4.890921 4.142381 13 H 2.124687 3.807211 4.431126 4.156639 2.949914 14 H 3.335423 4.643362 3.926005 2.558181 1.745126 15 C 3.877943 3.755920 3.899551 4.399410 4.910836 16 C 3.000569 3.857047 3.430248 2.734068 2.716799 17 C 2.280277 3.425035 3.935642 3.768826 3.176945 18 H 4.802730 4.824609 4.944884 5.200837 5.543465 19 H 3.714863 4.795963 4.044738 2.623057 2.278372 20 H 2.525345 4.114031 4.862726 4.466498 3.221535 21 H 4.219912 3.499676 3.702161 4.764347 5.647567 22 O 2.884139 3.215023 4.107529 4.609896 4.511287 23 O 3.801604 3.909366 3.230146 3.152535 3.973826 11 12 13 14 15 11 H 0.000000 12 H 2.492233 0.000000 13 H 1.748898 2.616305 0.000000 14 H 2.841401 4.277644 2.287512 0.000000 15 C 5.084086 4.219403 5.796088 5.838357 0.000000 16 C 3.479065 3.730947 4.307670 3.874959 2.243410 17 C 2.890869 2.674323 3.905757 4.237174 2.243786 18 H 5.753863 5.051912 6.674037 6.672200 1.104558 19 H 3.633128 4.498612 4.574641 3.712462 3.157807 20 H 2.412326 2.654966 3.798974 4.406756 3.164233 21 H 5.765983 4.522692 6.222378 6.332082 1.093189 22 O 4.065268 2.982525 4.873677 5.402605 1.428130 23 O 4.759552 4.466523 5.386776 4.912581 1.416291 16 17 18 19 20 16 C 0.000000 17 C 1.382333 0.000000 18 H 2.857957 2.868612 0.000000 19 H 1.080601 2.216352 3.552749 0.000000 20 H 2.205275 1.081770 3.574420 2.690255 0.000000 21 H 3.089728 3.081925 1.808557 4.044912 4.042032 22 O 2.265492 1.392967 2.083776 3.262284 2.108573 23 O 1.391485 2.253518 2.069306 2.108479 3.252234 21 22 23 21 H 0.000000 22 O 2.063147 0.000000 23 O 2.061371 2.291411 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 -0.777342 0.634619 1.493697 2 6 0 -0.850560 -0.774153 1.435878 3 6 0 -1.156002 -1.373872 0.228328 4 6 0 -2.068866 -0.704751 -0.778176 5 6 0 -2.089151 0.845915 -0.632425 6 6 0 -1.047195 1.354080 0.343100 7 1 0 -0.298669 1.115718 2.342848 8 1 0 -0.443276 -1.369446 2.249242 9 1 0 -1.064563 -2.455332 0.137318 10 1 0 -1.783687 -1.001900 -1.797728 11 1 0 -1.972465 1.332648 -1.609314 12 1 0 -0.864988 2.427455 0.336481 13 1 0 -3.074626 1.160963 -0.262314 14 1 0 -3.086644 -1.095033 -0.640537 15 6 0 2.584568 0.000976 0.209485 16 6 0 0.759727 -0.698323 -0.892251 17 6 0 0.750958 0.683978 -0.888677 18 1 0 3.493488 -0.013096 -0.417982 19 1 0 0.463681 -1.361399 -1.692493 20 1 0 0.438187 1.328727 -1.699048 21 1 0 2.846644 0.017925 1.270659 22 8 0 1.796195 1.152008 -0.095718 23 8 0 1.792568 -1.139263 -0.070642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532203 1.0008525 0.9291551 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 649.3862061700 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.018998 0.000141 0.004990 Ang= -2.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490347109 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000218258 0.000182383 -0.000313078 2 6 -0.000110445 -0.000221034 -0.000130810 3 6 0.000170050 0.000023377 0.000006734 4 6 0.000185671 -0.000396003 -0.000357364 5 6 -0.000112988 0.000631244 -0.000097007 6 6 0.000699311 -0.000065238 0.000295297 7 1 0.000065852 -0.000014268 0.000042190 8 1 0.000054445 -0.000005762 0.000041127 9 1 -0.000256785 -0.000030096 0.000082510 10 1 0.000283046 -0.000078250 0.000270776 11 1 -0.000204657 0.000168873 -0.000041387 12 1 -0.000033864 0.000009650 -0.000065996 13 1 0.000110478 0.000098519 -0.000095205 14 1 -0.000005060 -0.000206152 0.000244853 15 6 0.000524286 -0.004173242 0.000097905 16 6 -0.001467609 0.000260170 0.000625508 17 6 0.001899115 -0.001832052 -0.001060639 18 1 0.000108771 -0.000905537 0.000134202 19 1 0.000196540 -0.000144748 -0.000367204 20 1 0.000130949 -0.000321648 0.000208678 21 1 -0.000379581 0.000578060 0.000075208 22 8 -0.003044142 0.004446326 -0.000105459 23 8 0.001404877 0.001995427 0.000509162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446326 RMS 0.000988470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158341 RMS 0.000394130 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03730 0.00050 0.00230 0.00296 0.00439 Eigenvalues --- 0.00880 0.01137 0.01372 0.01437 0.01634 Eigenvalues --- 0.01874 0.01990 0.02385 0.02624 0.03135 Eigenvalues --- 0.03311 0.03668 0.03769 0.04004 0.04091 Eigenvalues --- 0.04532 0.04684 0.05213 0.05891 0.06194 Eigenvalues --- 0.06426 0.07325 0.07546 0.07929 0.08803 Eigenvalues --- 0.09453 0.09716 0.09933 0.11031 0.11712 Eigenvalues --- 0.11780 0.12377 0.13405 0.16191 0.17671 Eigenvalues --- 0.22452 0.23253 0.24928 0.25601 0.26900 Eigenvalues --- 0.28253 0.28914 0.30030 0.30375 0.31692 Eigenvalues --- 0.31769 0.32740 0.33907 0.35224 0.35320 Eigenvalues --- 0.35937 0.36046 0.36268 0.37347 0.39166 Eigenvalues --- 0.40779 0.41397 0.43354 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57095 -0.54275 -0.17326 0.15428 0.14177 D17 D83 D11 D14 D86 1 0.12551 0.12422 -0.12417 -0.12345 -0.12177 RFO step: Lambda0=8.492327399D-08 Lambda=-3.78633403D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03477288 RMS(Int)= 0.00085168 Iteration 2 RMS(Cart)= 0.00104653 RMS(Int)= 0.00028083 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00028083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66802 -0.00031 0.00000 -0.00154 -0.00127 2.66675 R2 2.61460 -0.00015 0.00000 -0.00093 -0.00077 2.61383 R3 2.05420 0.00001 0.00000 0.00004 0.00004 2.05424 R4 2.61243 -0.00020 0.00000 0.00030 0.00040 2.61283 R5 2.05435 0.00001 0.00000 0.00000 0.00000 2.05435 R6 2.86223 0.00024 0.00000 0.00019 0.00008 2.86230 R7 2.05815 -0.00002 0.00000 -0.00028 -0.00028 2.05787 R8 4.38403 0.00008 0.00000 -0.01804 -0.01827 4.36576 R9 2.94350 -0.00054 0.00000 -0.00098 -0.00104 2.94246 R10 2.07793 -0.00028 0.00000 -0.00227 -0.00200 2.07593 R11 2.07624 -0.00003 0.00000 -0.00006 -0.00006 2.07617 R12 2.86314 0.00005 0.00000 -0.00045 -0.00044 2.86270 R13 2.07426 -0.00002 0.00000 0.00069 0.00069 2.07495 R14 2.07646 0.00003 0.00000 -0.00006 -0.00006 2.07640 R15 2.05744 0.00000 0.00000 0.00020 0.00020 2.05764 R16 4.30910 0.00016 0.00000 0.01937 0.01926 4.32836 R17 4.30550 0.00015 0.00000 0.05380 0.05402 4.35952 R18 2.08731 -0.00020 0.00000 -0.00017 -0.00017 2.08714 R19 2.06583 0.00016 0.00000 0.00092 0.00092 2.06674 R20 2.69877 -0.00316 0.00000 -0.01699 -0.01695 2.68182 R21 2.67640 0.00207 0.00000 0.01025 0.01027 2.68668 R22 2.61223 0.00042 0.00000 0.00281 0.00258 2.61481 R23 2.04204 0.00024 0.00000 0.00145 0.00129 2.04333 R24 2.62953 0.00036 0.00000 0.00009 0.00007 2.62959 R25 2.04425 0.00008 0.00000 -0.00049 -0.00049 2.04376 R26 2.63233 0.00071 0.00000 0.00194 0.00194 2.63426 A1 2.06541 0.00016 0.00000 0.00195 0.00173 2.06714 A2 2.09029 -0.00008 0.00000 0.00015 0.00026 2.09055 A3 2.10060 -0.00007 0.00000 -0.00217 -0.00206 2.09854 A4 2.07156 -0.00004 0.00000 -0.00062 -0.00091 2.07065 A5 2.09016 0.00002 0.00000 -0.00014 0.00000 2.09015 A6 2.09296 0.00004 0.00000 0.00183 0.00197 2.09494 A7 2.11996 -0.00007 0.00000 -0.00721 -0.00749 2.11246 A8 2.07739 -0.00002 0.00000 -0.00096 -0.00090 2.07649 A9 1.68418 0.00002 0.00000 0.00775 0.00809 1.69227 A10 2.01943 0.00009 0.00000 0.00309 0.00328 2.02271 A11 1.61888 0.00005 0.00000 0.01497 0.01432 1.63320 A12 1.75123 -0.00009 0.00000 -0.01009 -0.00989 1.74134 A13 1.96651 0.00007 0.00000 0.00267 0.00180 1.96830 A14 1.91820 -0.00003 0.00000 0.00253 0.00240 1.92060 A15 1.89456 0.00003 0.00000 -0.00492 -0.00453 1.89003 A16 1.93817 -0.00002 0.00000 -0.00228 -0.00167 1.93649 A17 1.90694 -0.00012 0.00000 -0.00108 -0.00095 1.90599 A18 1.83424 0.00007 0.00000 0.00296 0.00290 1.83714 A19 1.96621 0.00002 0.00000 0.00414 0.00306 1.96927 A20 1.93562 -0.00001 0.00000 -0.00019 0.00022 1.93584 A21 1.90565 -0.00016 0.00000 -0.00095 -0.00072 1.90493 A22 1.92964 0.00004 0.00000 -0.00415 -0.00390 1.92574 A23 1.87941 0.00006 0.00000 0.00245 0.00287 1.88228 A24 1.84208 0.00006 0.00000 -0.00155 -0.00172 1.84036 A25 2.08882 -0.00006 0.00000 0.01017 0.00987 2.09869 A26 2.07724 -0.00009 0.00000 -0.00006 -0.00002 2.07722 A27 1.71389 -0.00001 0.00000 -0.00984 -0.00951 1.70438 A28 2.02844 0.00018 0.00000 -0.00315 -0.00297 2.02547 A29 1.66688 -0.00002 0.00000 -0.01134 -0.01180 1.65508 A30 1.72588 -0.00006 0.00000 0.00572 0.00580 1.73169 A31 1.82930 0.00010 0.00000 -0.02877 -0.02974 1.79956 A32 1.93302 -0.00021 0.00000 -0.00359 -0.00359 1.92943 A33 1.92104 -0.00080 0.00000 -0.00349 -0.00343 1.91761 A34 1.91510 0.00077 0.00000 0.00295 0.00303 1.91813 A35 1.90424 0.00072 0.00000 0.01026 0.01024 1.91448 A36 1.91616 -0.00026 0.00000 -0.00558 -0.00563 1.91053 A37 1.87330 -0.00022 0.00000 -0.00043 -0.00050 1.87280 A38 1.85949 -0.00010 0.00000 0.00379 0.00349 1.86298 A39 1.52357 -0.00003 0.00000 0.01132 0.01120 1.53477 A40 1.80848 0.00005 0.00000 -0.01552 -0.01516 1.79333 A41 2.23164 -0.00024 0.00000 -0.00787 -0.00801 2.22362 A42 1.89659 0.00021 0.00000 0.00587 0.00587 1.90246 A43 2.03328 0.00006 0.00000 0.00071 0.00096 2.03423 A44 1.87576 -0.00008 0.00000 -0.00174 -0.00233 1.87343 A45 1.57231 -0.00021 0.00000 -0.01658 -0.01641 1.55591 A46 1.75735 0.00077 0.00000 0.02061 0.02108 1.77843 A47 2.20918 0.00044 0.00000 0.00951 0.00948 2.21866 A48 1.90996 -0.00103 0.00000 -0.00957 -0.00951 1.90045 A49 2.02989 0.00042 0.00000 0.00068 0.00072 2.03061 A50 1.77994 0.00002 0.00000 0.02828 0.02678 1.80672 A51 1.83908 0.00153 0.00000 0.01011 0.01005 1.84913 A52 1.85120 -0.00045 0.00000 -0.00397 -0.00404 1.84716 D1 0.02688 -0.00002 0.00000 -0.01642 -0.01643 0.01045 D2 2.91412 0.00006 0.00000 -0.01145 -0.01146 2.90266 D3 -2.86862 -0.00007 0.00000 -0.01583 -0.01583 -2.88446 D4 0.01862 0.00001 0.00000 -0.01087 -0.01087 0.00775 D5 0.59854 -0.00007 0.00000 -0.00900 -0.00927 0.58927 D6 -2.99932 0.00007 0.00000 0.00703 0.00700 -2.99232 D7 -1.16717 -0.00003 0.00000 0.00774 0.00803 -1.15914 D8 -2.79065 -0.00003 0.00000 -0.00925 -0.00952 -2.80017 D9 -0.10532 0.00012 0.00000 0.00678 0.00675 -0.09857 D10 1.72682 0.00002 0.00000 0.00749 0.00778 1.73460 D11 -0.56254 0.00005 0.00000 -0.01028 -0.00994 -0.57248 D12 2.97893 0.00003 0.00000 0.00360 0.00366 2.98259 D13 1.13500 0.00012 0.00000 0.01101 0.01063 1.14563 D14 2.83382 -0.00002 0.00000 -0.01496 -0.01462 2.81920 D15 0.09210 -0.00005 0.00000 -0.00108 -0.00102 0.09109 D16 -1.75182 0.00004 0.00000 0.00633 0.00594 -1.74587 D17 0.44045 0.00003 0.00000 0.06276 0.06258 0.50303 D18 2.61197 0.00004 0.00000 0.06364 0.06352 2.67548 D19 -1.67398 0.00012 0.00000 0.06580 0.06575 -1.60823 D20 -3.08855 0.00004 0.00000 0.04854 0.04857 -3.03999 D21 -0.91704 0.00004 0.00000 0.04941 0.04950 -0.86753 D22 1.08021 0.00013 0.00000 0.05158 0.05173 1.13194 D23 -1.29332 -0.00002 0.00000 0.04528 0.04529 -1.24803 D24 0.87820 -0.00001 0.00000 0.04615 0.04622 0.92442 D25 2.87544 0.00007 0.00000 0.04831 0.04845 2.92389 D26 -1.05851 -0.00008 0.00000 0.03832 0.03841 -1.02010 D27 2.97624 0.00019 0.00000 0.04209 0.04234 3.01858 D28 0.94077 0.00013 0.00000 0.03962 0.03972 0.98049 D29 1.07258 -0.00014 0.00000 0.03446 0.03440 1.10698 D30 -1.17585 0.00013 0.00000 0.03823 0.03833 -1.13753 D31 3.07185 0.00007 0.00000 0.03576 0.03572 3.10757 D32 3.11035 -0.00005 0.00000 0.03959 0.03951 -3.13333 D33 0.86191 0.00023 0.00000 0.04335 0.04344 0.90535 D34 -1.17357 0.00017 0.00000 0.04089 0.04083 -1.13273 D35 0.14446 -0.00010 0.00000 -0.08252 -0.08250 0.06196 D36 2.31785 -0.00005 0.00000 -0.08503 -0.08519 2.23267 D37 -1.94271 -0.00008 0.00000 -0.08759 -0.08758 -2.03028 D38 -2.01604 -0.00011 0.00000 -0.08610 -0.08571 -2.10176 D39 0.15735 -0.00006 0.00000 -0.08861 -0.08840 0.06895 D40 2.17997 -0.00009 0.00000 -0.09117 -0.09079 2.08919 D41 2.25181 -0.00011 0.00000 -0.08775 -0.08771 2.16410 D42 -1.85798 -0.00006 0.00000 -0.09026 -0.09040 -1.94838 D43 0.16465 -0.00009 0.00000 -0.09282 -0.09279 0.07186 D44 -0.53515 0.00003 0.00000 -0.05093 -0.05026 -0.58542 D45 1.65267 0.00009 0.00000 -0.04728 -0.04740 1.60527 D46 -2.57059 -0.00003 0.00000 -0.04801 -0.04771 -2.61829 D47 -0.66052 0.00017 0.00000 0.06241 0.06254 -0.59798 D48 2.92500 0.00010 0.00000 0.04616 0.04611 2.97111 D49 1.13192 0.00014 0.00000 0.04630 0.04633 1.17825 D50 -2.83719 0.00015 0.00000 0.06276 0.06298 -2.77421 D51 0.74832 0.00008 0.00000 0.04650 0.04656 0.79488 D52 -1.04475 0.00012 0.00000 0.04665 0.04677 -0.99798 D53 1.44178 0.00002 0.00000 0.06541 0.06548 1.50726 D54 -1.25589 -0.00005 0.00000 0.04916 0.04905 -1.20684 D55 -3.04896 -0.00001 0.00000 0.04931 0.04926 -2.99970 D56 0.93334 -0.00016 0.00000 0.03962 0.03956 0.97290 D57 -3.10366 0.00021 0.00000 0.04273 0.04268 -3.06098 D58 -1.06471 0.00067 0.00000 0.04191 0.04177 -1.02293 D59 -1.18020 -0.00009 0.00000 0.03368 0.03380 -1.14639 D60 1.06599 0.00028 0.00000 0.03679 0.03693 1.10291 D61 3.10495 0.00074 0.00000 0.03597 0.03602 3.14096 D62 3.04930 -0.00026 0.00000 0.03841 0.03847 3.08776 D63 -0.98771 0.00011 0.00000 0.04152 0.04159 -0.94611 D64 1.05125 0.00057 0.00000 0.04070 0.04068 1.09193 D65 -0.48987 0.00010 0.00000 0.08945 0.08914 -0.40073 D66 1.79215 0.00044 0.00000 0.00098 0.00093 1.79308 D67 -2.36660 0.00015 0.00000 0.00092 0.00088 -2.36572 D68 -0.29126 0.00010 0.00000 -0.00035 -0.00049 -0.29175 D69 -1.77790 0.00054 0.00000 -0.00634 -0.00632 -1.78421 D70 2.37696 0.00047 0.00000 -0.00017 -0.00017 2.37679 D71 0.30931 -0.00012 0.00000 -0.00913 -0.00903 0.30028 D72 0.07208 0.00006 0.00000 -0.04447 -0.04452 0.02756 D73 -1.73651 0.00019 0.00000 -0.02553 -0.02520 -1.76171 D74 1.96570 0.00045 0.00000 -0.02586 -0.02566 1.94004 D75 1.81220 -0.00017 0.00000 -0.02955 -0.03015 1.78205 D76 0.00361 -0.00004 0.00000 -0.01061 -0.01083 -0.00722 D77 -2.57737 0.00022 0.00000 -0.01094 -0.01129 -2.58865 D78 -1.86655 -0.00005 0.00000 -0.03110 -0.03142 -1.89797 D79 2.60805 0.00008 0.00000 -0.01216 -0.01210 2.59595 D80 0.02707 0.00034 0.00000 -0.01250 -0.01256 0.01451 D81 0.71709 -0.00008 0.00000 -0.04085 -0.04170 0.67540 D82 -1.18395 0.00012 0.00000 -0.05313 -0.05336 -1.23731 D83 2.53008 -0.00003 0.00000 -0.05250 -0.05296 2.47711 D84 -2.18145 0.00002 0.00000 0.01443 0.01464 -2.16681 D85 -0.20888 0.00002 0.00000 0.01380 0.01381 -0.19508 D86 2.46439 0.00002 0.00000 0.00921 0.00933 2.47372 D87 2.13611 -0.00020 0.00000 0.01267 0.01225 2.14837 D88 0.16402 -0.00011 0.00000 0.00846 0.00858 0.17260 D89 -2.48111 0.00005 0.00000 0.00453 0.00455 -2.47657 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.155289 0.001800 NO RMS Displacement 0.034768 0.001200 NO Predicted change in Energy=-2.248367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047095 -0.535053 0.069049 2 6 0 0.107284 0.874443 0.035384 3 6 0 0.472874 1.494122 -1.145321 4 6 0 1.458552 0.845491 -2.095021 5 6 0 1.432816 -0.709616 -2.020984 6 6 0 0.369280 -1.235709 -1.079197 7 1 0 -0.459842 -1.034328 0.890895 8 1 0 -0.347463 1.453176 0.835440 9 1 0 0.377488 2.576001 -1.224789 10 1 0 1.277009 1.192976 -3.121218 11 1 0 1.308245 -1.147600 -3.020130 12 1 0 0.192374 -2.309665 -1.109720 13 1 0 2.407369 -1.069511 -1.663148 14 1 0 2.466457 1.202681 -1.842816 15 6 0 -3.259581 0.201543 -1.362814 16 6 0 -1.367244 0.846315 -2.382907 17 6 0 -1.391326 -0.537080 -2.366994 18 1 0 -4.138802 0.217669 -2.031067 19 1 0 -1.010343 1.487922 -3.176717 20 1 0 -1.061543 -1.204660 -3.151373 21 1 0 -3.573312 0.216718 -0.315215 22 8 0 -2.484688 -0.960734 -1.613143 23 8 0 -2.431242 1.326743 -1.625658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411183 0.000000 3 C 2.402818 1.382650 0.000000 4 C 2.929388 2.522972 1.514667 0.000000 5 C 2.513750 2.914606 2.558269 1.557081 0.000000 6 C 1.383182 2.400766 2.732597 2.559259 1.514876 7 H 1.087056 2.167242 3.377750 4.016174 3.488070 8 H 2.167045 1.087114 2.144305 3.495508 4.000778 9 H 3.385534 2.134560 1.088980 2.218259 3.541600 10 H 3.831002 3.381398 2.154412 1.098537 2.203326 11 H 3.392453 3.855791 3.345362 2.202460 1.098016 12 H 2.135381 3.384826 3.814282 3.539637 2.220192 13 H 2.976079 3.457507 3.253095 2.180367 1.098783 14 H 3.539528 3.033326 2.132090 1.098664 2.181063 15 C 3.677895 3.707228 3.955918 4.817840 4.825142 16 C 3.149701 2.832517 2.310261 2.840423 3.223701 17 C 2.829022 3.163803 3.015545 3.179195 2.850486 18 H 4.743291 4.767685 4.866358 5.632817 5.648265 19 H 3.968072 3.455870 2.515262 2.770962 3.483377 20 H 3.471105 3.980483 3.696229 3.416121 2.782926 21 H 3.717548 3.755305 4.323478 5.374265 5.369271 22 O 3.069348 3.578245 3.871996 4.363921 3.946674 23 O 3.532771 3.067205 2.948327 3.947455 4.385657 6 7 8 9 10 6 C 0.000000 7 H 2.146918 0.000000 8 H 3.377819 2.490659 0.000000 9 H 3.814499 4.267519 2.455776 0.000000 10 H 3.300354 4.906586 4.285062 2.513631 0.000000 11 H 2.157925 4.293609 4.936681 4.237306 2.342966 12 H 1.088856 2.460555 4.270134 4.890526 4.182230 13 H 2.126600 3.839957 4.493995 4.195514 2.919337 14 H 3.305603 4.587004 3.892807 2.575219 1.746194 15 C 3.913408 3.800673 3.857375 4.345731 4.965438 16 C 3.008322 3.883036 3.430158 2.716089 2.767192 17 C 2.290467 3.424727 3.912334 3.758273 3.268327 18 H 4.831270 4.862109 4.910967 5.158362 5.609872 19 H 3.704202 4.817702 4.066696 2.630592 2.306958 20 H 2.518360 4.090353 4.844448 4.480618 3.349387 21 H 4.270509 3.565601 3.641283 4.690668 5.687912 22 O 2.916478 3.221121 4.048488 4.566330 4.589458 23 O 3.835063 3.974180 3.227247 3.100049 4.000714 11 12 13 14 15 11 H 0.000000 12 H 2.499045 0.000000 13 H 1.748019 2.598165 0.000000 14 H 2.872515 4.247994 2.280051 0.000000 15 C 5.043007 4.276239 5.815505 5.832683 0.000000 16 C 3.397056 3.743477 4.293733 3.887924 2.244384 17 C 2.843766 2.689033 3.899867 4.264273 2.245956 18 H 5.701976 5.098567 6.681658 6.680953 1.104469 19 H 3.513737 4.487835 4.529029 3.734808 3.162923 20 H 2.374106 2.638502 3.777093 4.467034 3.163498 21 H 5.745218 4.603720 6.264172 6.307495 1.093673 22 O 4.049799 3.039690 4.893522 5.408045 1.419158 23 O 4.695816 4.513648 5.399591 4.904080 1.421728 16 17 18 19 20 16 C 0.000000 17 C 1.383697 0.000000 18 H 2.863656 2.868993 0.000000 19 H 1.081282 2.213918 3.565573 0.000000 20 H 2.211445 1.081513 3.570382 2.693187 0.000000 21 H 3.088443 3.088539 1.806635 4.046351 4.046367 22 O 2.259789 1.393992 2.073496 3.257970 2.109738 23 O 1.391520 2.259390 2.076094 2.109671 3.257588 21 22 23 21 H 0.000000 22 O 2.063034 0.000000 23 O 2.062461 2.288136 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 -0.798796 0.681947 1.476161 2 6 0 -0.827113 -0.728817 1.456680 3 6 0 -1.123506 -1.369346 0.267732 4 6 0 -2.077190 -0.753029 -0.734692 5 6 0 -2.088297 0.802989 -0.678247 6 6 0 -1.081666 1.362666 0.305777 7 1 0 -0.341817 1.201261 2.314715 8 1 0 -0.398125 -1.288572 2.284002 9 1 0 -1.001327 -2.449677 0.205826 10 1 0 -1.840266 -1.107721 -1.747038 11 1 0 -1.926375 1.232574 -1.675682 12 1 0 -0.926583 2.439848 0.270630 13 1 0 -3.086063 1.145301 -0.370662 14 1 0 -3.087935 -1.129482 -0.525546 15 6 0 2.586481 0.002465 0.209227 16 6 0 0.758373 -0.694929 -0.890284 17 6 0 0.752024 0.688753 -0.889907 18 1 0 3.496247 -0.001695 -0.417000 19 1 0 0.452966 -1.352926 -1.692117 20 1 0 0.445194 1.340246 -1.696804 21 1 0 2.850940 0.005727 1.270439 22 8 0 1.799459 1.144607 -0.090976 23 8 0 1.795702 -1.143492 -0.078454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538072 0.9992241 0.9276497 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 649.1944128449 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012397 -0.000211 -0.003148 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557673 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000011039 -0.000084247 0.000034709 2 6 0.000073816 0.000099516 0.000054064 3 6 -0.000068758 -0.000032367 -0.000069530 4 6 -0.000074747 0.000102362 0.000032106 5 6 0.000015373 -0.000109677 0.000070587 6 6 -0.000036866 0.000035164 0.000001028 7 1 0.000000573 -0.000004220 -0.000002835 8 1 -0.000010335 0.000001561 -0.000008439 9 1 -0.000010693 -0.000000693 -0.000018440 10 1 0.000127380 0.000135368 -0.000036718 11 1 -0.000091900 -0.000006122 0.000006612 12 1 0.000037189 -0.000008685 -0.000000094 13 1 0.000002643 -0.000074278 -0.000104798 14 1 -0.000010501 -0.000005438 0.000065798 15 6 -0.000068444 0.000549925 -0.000063380 16 6 0.000342744 -0.000007206 -0.000065529 17 6 -0.000236794 0.000269322 0.000104516 18 1 -0.000012963 0.000146413 -0.000024074 19 1 -0.000097069 -0.000039815 -0.000020868 20 1 -0.000027671 0.000020248 -0.000030248 21 1 0.000053157 -0.000082044 -0.000010520 22 8 0.000312472 -0.000568214 0.000146283 23 8 -0.000207569 -0.000336875 -0.000060228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568214 RMS 0.000140482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390598 RMS 0.000057092 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03724 0.00037 0.00183 0.00301 0.00442 Eigenvalues --- 0.00874 0.01136 0.01373 0.01437 0.01634 Eigenvalues --- 0.01879 0.01992 0.02396 0.02629 0.03153 Eigenvalues --- 0.03318 0.03674 0.03774 0.04007 0.04098 Eigenvalues --- 0.04539 0.04690 0.05218 0.05896 0.06187 Eigenvalues --- 0.06431 0.07332 0.07549 0.07930 0.08821 Eigenvalues --- 0.09465 0.09802 0.09965 0.11078 0.11717 Eigenvalues --- 0.11785 0.12414 0.13426 0.16244 0.17691 Eigenvalues --- 0.22511 0.23306 0.24952 0.25637 0.26936 Eigenvalues --- 0.28326 0.28946 0.30036 0.30379 0.31695 Eigenvalues --- 0.31795 0.32740 0.33913 0.35225 0.35320 Eigenvalues --- 0.35938 0.36046 0.36300 0.37371 0.39169 Eigenvalues --- 0.40795 0.41432 0.43373 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57122 -0.54285 -0.17365 0.15461 0.14131 D17 D86 D11 D14 D83 1 0.12570 -0.12429 -0.12369 -0.12268 0.12070 RFO step: Lambda0=1.725226682D-08 Lambda=-7.82874106D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03000986 RMS(Int)= 0.00072355 Iteration 2 RMS(Cart)= 0.00086373 RMS(Int)= 0.00023619 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00023619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66675 0.00009 0.00000 0.00105 0.00123 2.66798 R2 2.61383 0.00001 0.00000 -0.00106 -0.00093 2.61290 R3 2.05424 0.00000 0.00000 0.00008 0.00008 2.05432 R4 2.61283 0.00004 0.00000 0.00008 0.00013 2.61296 R5 2.05435 0.00000 0.00000 -0.00003 -0.00003 2.05431 R6 2.86230 -0.00005 0.00000 -0.00015 -0.00040 2.86190 R7 2.05787 0.00000 0.00000 -0.00010 -0.00010 2.05777 R8 4.36576 -0.00001 0.00000 -0.01828 -0.01832 4.34744 R9 2.94246 0.00015 0.00000 0.00252 0.00249 2.94495 R10 2.07593 0.00005 0.00000 -0.00017 0.00001 2.07594 R11 2.07617 0.00000 0.00000 0.00021 0.00021 2.07639 R12 2.86270 -0.00003 0.00000 -0.00058 -0.00055 2.86215 R13 2.07495 0.00001 0.00000 0.00079 0.00079 2.07574 R14 2.07640 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R15 2.05764 0.00000 0.00000 0.00020 0.00020 2.05784 R16 4.32836 -0.00002 0.00000 0.02381 0.02369 4.35205 R17 4.35952 0.00000 0.00000 0.07744 0.07763 4.43715 R18 2.08714 0.00003 0.00000 -0.00012 -0.00012 2.08702 R19 2.06674 -0.00003 0.00000 0.00001 0.00001 2.06676 R20 2.68182 0.00039 0.00000 0.00777 0.00783 2.68965 R21 2.68668 -0.00031 0.00000 -0.00542 -0.00537 2.68130 R22 2.61481 -0.00006 0.00000 -0.00176 -0.00199 2.61282 R23 2.04333 -0.00002 0.00000 0.00002 -0.00015 2.04318 R24 2.62959 -0.00005 0.00000 0.00263 0.00259 2.63219 R25 2.04376 0.00000 0.00000 -0.00023 -0.00023 2.04353 R26 2.63426 0.00002 0.00000 -0.00377 -0.00378 2.63049 A1 2.06714 -0.00003 0.00000 0.00218 0.00200 2.06914 A2 2.09055 0.00002 0.00000 -0.00044 -0.00033 2.09022 A3 2.09854 0.00001 0.00000 -0.00244 -0.00237 2.09617 A4 2.07065 0.00000 0.00000 -0.00196 -0.00222 2.06843 A5 2.09015 0.00000 0.00000 0.00004 0.00017 2.09033 A6 2.09494 0.00000 0.00000 0.00203 0.00217 2.09710 A7 2.11246 0.00001 0.00000 -0.00768 -0.00789 2.10457 A8 2.07649 -0.00001 0.00000 0.00074 0.00079 2.07728 A9 1.69227 0.00001 0.00000 0.00830 0.00853 1.70080 A10 2.02271 -0.00001 0.00000 0.00089 0.00097 2.02368 A11 1.63320 -0.00001 0.00000 0.01222 0.01174 1.64495 A12 1.74134 0.00001 0.00000 -0.00587 -0.00566 1.73568 A13 1.96830 -0.00002 0.00000 0.00165 0.00085 1.96915 A14 1.92060 0.00001 0.00000 0.00277 0.00251 1.92311 A15 1.89003 -0.00001 0.00000 -0.00548 -0.00508 1.88495 A16 1.93649 0.00001 0.00000 0.00023 0.00096 1.93745 A17 1.90599 0.00002 0.00000 -0.00051 -0.00043 1.90556 A18 1.83714 -0.00002 0.00000 0.00111 0.00099 1.83813 A19 1.96927 0.00000 0.00000 0.00036 -0.00063 1.96863 A20 1.93584 0.00001 0.00000 0.00094 0.00130 1.93714 A21 1.90493 0.00004 0.00000 0.00129 0.00151 1.90644 A22 1.92574 -0.00002 0.00000 -0.00443 -0.00422 1.92152 A23 1.88228 -0.00001 0.00000 0.00472 0.00512 1.88740 A24 1.84036 -0.00001 0.00000 -0.00290 -0.00304 1.83732 A25 2.09869 0.00002 0.00000 0.00969 0.00943 2.10811 A26 2.07722 0.00001 0.00000 -0.00037 -0.00037 2.07684 A27 1.70438 0.00001 0.00000 -0.00579 -0.00549 1.69890 A28 2.02547 -0.00003 0.00000 -0.00285 -0.00267 2.02280 A29 1.65508 -0.00001 0.00000 -0.01440 -0.01479 1.64029 A30 1.73169 0.00000 0.00000 0.00523 0.00526 1.73695 A31 1.79956 -0.00003 0.00000 -0.03254 -0.03315 1.76641 A32 1.92943 0.00003 0.00000 0.00040 0.00040 1.92983 A33 1.91761 0.00014 0.00000 0.00166 0.00168 1.91928 A34 1.91813 -0.00012 0.00000 -0.00118 -0.00115 1.91698 A35 1.91448 -0.00011 0.00000 -0.00564 -0.00562 1.90885 A36 1.91053 0.00004 0.00000 0.00364 0.00364 1.91417 A37 1.87280 0.00002 0.00000 0.00112 0.00107 1.87387 A38 1.86298 0.00002 0.00000 0.00722 0.00707 1.87005 A39 1.53477 0.00002 0.00000 0.01464 0.01459 1.54937 A40 1.79333 0.00000 0.00000 -0.00920 -0.00901 1.78432 A41 2.22362 0.00005 0.00000 -0.00219 -0.00256 2.22106 A42 1.90246 -0.00006 0.00000 -0.00163 -0.00166 1.90079 A43 2.03423 -0.00001 0.00000 -0.00393 -0.00362 2.03062 A44 1.87343 0.00001 0.00000 -0.00617 -0.00661 1.86682 A45 1.55591 0.00001 0.00000 -0.01196 -0.01189 1.54402 A46 1.77843 -0.00008 0.00000 0.00830 0.00862 1.78705 A47 2.21866 -0.00006 0.00000 0.00102 0.00093 2.21959 A48 1.90045 0.00012 0.00000 0.00412 0.00415 1.90461 A49 2.03061 -0.00005 0.00000 0.00104 0.00105 2.03166 A50 1.80672 0.00000 0.00000 0.01187 0.01071 1.81743 A51 1.84913 -0.00021 0.00000 -0.00172 -0.00185 1.84728 A52 1.84716 0.00011 0.00000 0.00449 0.00430 1.85146 D1 0.01045 -0.00001 0.00000 -0.01400 -0.01405 -0.00360 D2 2.90266 -0.00002 0.00000 -0.01321 -0.01320 2.88945 D3 -2.88446 0.00001 0.00000 -0.01052 -0.01059 -2.89505 D4 0.00775 -0.00001 0.00000 -0.00973 -0.00974 -0.00199 D5 0.58927 0.00001 0.00000 -0.00940 -0.00968 0.57959 D6 -2.99232 0.00000 0.00000 0.00634 0.00628 -2.98604 D7 -1.15914 0.00002 0.00000 0.00886 0.00903 -1.15012 D8 -2.80017 0.00000 0.00000 -0.01260 -0.01286 -2.81303 D9 -0.09857 -0.00001 0.00000 0.00314 0.00310 -0.09547 D10 1.73460 0.00000 0.00000 0.00566 0.00585 1.74045 D11 -0.57248 -0.00002 0.00000 -0.01069 -0.01037 -0.58285 D12 2.98259 -0.00001 0.00000 0.00571 0.00587 2.98846 D13 1.14563 -0.00003 0.00000 0.00737 0.00711 1.15274 D14 2.81920 -0.00001 0.00000 -0.01119 -0.01093 2.80827 D15 0.09109 0.00001 0.00000 0.00522 0.00531 0.09640 D16 -1.74587 -0.00001 0.00000 0.00687 0.00656 -1.73932 D17 0.50303 0.00003 0.00000 0.06029 0.06017 0.56320 D18 2.67548 0.00004 0.00000 0.06389 0.06397 2.73945 D19 -1.60823 0.00002 0.00000 0.06365 0.06365 -1.54457 D20 -3.03999 0.00002 0.00000 0.04441 0.04444 -2.99554 D21 -0.86753 0.00003 0.00000 0.04801 0.04824 -0.81929 D22 1.13194 0.00001 0.00000 0.04777 0.04793 1.17987 D23 -1.24803 0.00003 0.00000 0.04422 0.04428 -1.20376 D24 0.92442 0.00003 0.00000 0.04782 0.04808 0.97250 D25 2.92389 0.00001 0.00000 0.04758 0.04776 2.97166 D26 -1.02010 0.00004 0.00000 0.03082 0.03095 -0.98915 D27 3.01858 -0.00002 0.00000 0.02652 0.02685 3.04543 D28 0.98049 -0.00002 0.00000 0.02780 0.02787 1.00836 D29 1.10698 0.00005 0.00000 0.02646 0.02649 1.13347 D30 -1.13753 -0.00001 0.00000 0.02217 0.02239 -1.11514 D31 3.10757 0.00000 0.00000 0.02345 0.02341 3.13099 D32 -3.13333 0.00004 0.00000 0.02921 0.02920 -3.10412 D33 0.90535 -0.00002 0.00000 0.02492 0.02510 0.93046 D34 -1.13273 -0.00002 0.00000 0.02619 0.02613 -1.10661 D35 0.06196 -0.00003 0.00000 -0.07853 -0.07851 -0.01655 D36 2.23267 -0.00005 0.00000 -0.08339 -0.08355 2.14912 D37 -2.03028 -0.00004 0.00000 -0.08560 -0.08560 -2.11589 D38 -2.10176 -0.00003 0.00000 -0.08357 -0.08320 -2.18495 D39 0.06895 -0.00006 0.00000 -0.08843 -0.08823 -0.01928 D40 2.08919 -0.00005 0.00000 -0.09064 -0.09029 1.99890 D41 2.16410 -0.00003 0.00000 -0.08474 -0.08468 2.07942 D42 -1.94838 -0.00005 0.00000 -0.08959 -0.08972 -2.03810 D43 0.07186 -0.00005 0.00000 -0.09181 -0.09177 -0.01992 D44 -0.58542 -0.00004 0.00000 -0.04638 -0.04570 -0.63112 D45 1.60527 -0.00005 0.00000 -0.04206 -0.04206 1.56321 D46 -2.61829 -0.00003 0.00000 -0.04192 -0.04151 -2.65980 D47 -0.59798 0.00000 0.00000 0.05964 0.05975 -0.53822 D48 2.97111 0.00000 0.00000 0.04387 0.04383 3.01494 D49 1.17825 0.00001 0.00000 0.04601 0.04603 1.22428 D50 -2.77421 0.00000 0.00000 0.06154 0.06174 -2.71247 D51 0.79488 0.00000 0.00000 0.04577 0.04582 0.84070 D52 -0.99798 0.00001 0.00000 0.04792 0.04802 -0.94996 D53 1.50726 0.00004 0.00000 0.06469 0.06474 1.57200 D54 -1.20684 0.00004 0.00000 0.04892 0.04882 -1.15802 D55 -2.99970 0.00005 0.00000 0.05106 0.05102 -2.94868 D56 0.97290 0.00004 0.00000 0.03007 0.03002 1.00292 D57 -3.06098 -0.00001 0.00000 0.02508 0.02505 -3.03593 D58 -1.02293 -0.00006 0.00000 0.02415 0.02413 -0.99881 D59 -1.14639 0.00002 0.00000 0.02419 0.02430 -1.12209 D60 1.10291 -0.00003 0.00000 0.01920 0.01933 1.12224 D61 3.14096 -0.00008 0.00000 0.01827 0.01840 -3.12382 D62 3.08776 0.00006 0.00000 0.02944 0.02947 3.11724 D63 -0.94611 0.00001 0.00000 0.02445 0.02450 -0.92161 D64 1.09193 -0.00005 0.00000 0.02353 0.02358 1.11551 D65 -0.40073 0.00003 0.00000 0.07675 0.07618 -0.32455 D66 1.79308 -0.00008 0.00000 0.01190 0.01188 1.80496 D67 -2.36572 -0.00002 0.00000 0.00983 0.00982 -2.35590 D68 -0.29175 -0.00002 0.00000 0.01172 0.01169 -0.28006 D69 -1.78421 -0.00008 0.00000 -0.02445 -0.02445 -1.80866 D70 2.37679 -0.00006 0.00000 -0.02653 -0.02654 2.35025 D71 0.30028 0.00003 0.00000 -0.02245 -0.02244 0.27784 D72 0.02756 -0.00003 0.00000 -0.03540 -0.03547 -0.00791 D73 -1.76171 -0.00003 0.00000 -0.01459 -0.01441 -1.77612 D74 1.94004 -0.00006 0.00000 -0.02692 -0.02683 1.91321 D75 1.78205 0.00003 0.00000 -0.01080 -0.01118 1.77087 D76 -0.00722 0.00002 0.00000 0.01000 0.00988 0.00266 D77 -2.58865 -0.00001 0.00000 -0.00232 -0.00253 -2.59119 D78 -1.89797 -0.00002 0.00000 -0.02756 -0.02774 -1.92571 D79 2.59595 -0.00002 0.00000 -0.00675 -0.00668 2.58926 D80 0.01451 -0.00005 0.00000 -0.01908 -0.01910 -0.00459 D81 0.67540 -0.00001 0.00000 -0.03526 -0.03563 0.63977 D82 -1.23731 -0.00006 0.00000 -0.05569 -0.05575 -1.29306 D83 2.47711 0.00000 0.00000 -0.03850 -0.03867 2.43844 D84 -2.16681 -0.00001 0.00000 0.02176 0.02186 -2.14494 D85 -0.19508 -0.00001 0.00000 0.02494 0.02496 -0.17012 D86 2.47372 -0.00003 0.00000 0.01074 0.01072 2.48444 D87 2.14837 0.00004 0.00000 0.00240 0.00218 2.15055 D88 0.17260 0.00002 0.00000 0.00393 0.00400 0.17660 D89 -2.47657 0.00001 0.00000 -0.00676 -0.00672 -2.48329 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.149431 0.001800 NO RMS Displacement 0.030029 0.001200 NO Predicted change in Energy=-4.555043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058692 -0.538775 0.071902 2 6 0 0.090390 0.872187 0.033667 3 6 0 0.452410 1.492477 -1.147896 4 6 0 1.468651 0.855529 -2.072625 5 6 0 1.422438 -0.701859 -2.040716 6 6 0 0.386719 -1.238504 -1.074661 7 1 0 -0.435597 -1.045257 0.897094 8 1 0 -0.381249 1.444374 0.828611 9 1 0 0.341759 2.572416 -1.233029 10 1 0 1.338431 1.232500 -3.096212 11 1 0 1.249324 -1.111022 -3.045293 12 1 0 0.224895 -2.315065 -1.100502 13 1 0 2.405549 -1.086918 -1.736893 14 1 0 2.467506 1.193451 -1.763741 15 6 0 -3.255925 0.221765 -1.360788 16 6 0 -1.358679 0.827370 -2.400968 17 6 0 -1.398851 -0.554023 -2.358036 18 1 0 -4.145412 0.226340 -2.015385 19 1 0 -0.997034 1.446864 -3.209943 20 1 0 -1.072663 -1.241383 -3.126502 21 1 0 -3.552712 0.261267 -0.308888 22 8 0 -2.489077 -0.954974 -1.591034 23 8 0 -2.428107 1.333083 -1.665626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411836 0.000000 3 C 2.401854 1.382717 0.000000 4 C 2.920798 2.517209 1.514454 0.000000 5 C 2.519832 2.924899 2.559920 1.558400 0.000000 6 C 1.382689 2.402336 2.732752 2.559587 1.514584 7 H 1.087101 2.167663 3.377963 4.007291 3.492985 8 H 2.167726 1.087096 2.145665 3.490850 4.011563 9 H 3.385629 2.135060 1.088926 2.218673 3.541342 10 H 3.848648 3.388742 2.156051 1.098542 2.205192 11 H 3.385555 3.841385 3.318644 2.204883 1.098434 12 H 2.134797 3.385706 3.814627 3.541838 2.218230 13 H 3.013294 3.511828 3.288609 2.182566 1.098675 14 H 3.488922 2.997426 2.128214 1.098778 2.181991 15 C 3.690218 3.683121 3.925783 4.819749 4.816893 16 C 3.160757 2.833595 2.300566 2.846471 3.194203 17 C 2.833596 3.157873 3.013265 3.207937 2.842924 18 H 4.755698 4.749501 4.847227 5.649501 5.644745 19 H 3.978421 3.468970 2.520915 2.778988 3.440632 20 H 3.464594 3.975744 3.703339 3.459186 2.774084 21 H 3.718508 3.709819 4.273267 5.355184 5.355273 22 O 3.070782 3.554127 3.852107 4.378751 3.945406 23 O 3.564692 3.072922 2.931012 3.946952 4.371313 6 7 8 9 10 6 C 0.000000 7 H 2.145079 0.000000 8 H 3.377877 2.491166 0.000000 9 H 3.814475 4.269575 2.458775 0.000000 10 H 3.331409 4.927661 4.290270 2.502035 0.000000 11 H 2.154932 4.287855 4.918938 4.204247 2.345768 12 H 1.088962 2.457448 4.268755 4.890674 4.219957 13 H 2.130072 3.874498 4.555819 4.231292 2.892436 14 H 3.273975 4.529886 3.859877 2.588822 1.746945 15 C 3.934858 3.828528 3.814709 4.299443 5.014118 16 C 3.012199 3.903336 3.430196 2.701991 2.814586 17 C 2.303004 3.430021 3.896643 3.750998 3.351011 18 H 4.854992 4.884897 4.872458 5.123559 5.679179 19 H 3.699379 4.836697 4.085232 2.639588 2.348038 20 H 2.517907 4.078436 4.830555 4.486746 3.454618 21 H 4.284254 3.588565 3.570970 4.621942 5.712770 22 O 2.935512 3.227338 4.006806 4.536990 4.658371 23 O 3.858179 4.024193 3.228503 3.065166 4.030323 11 12 13 14 15 11 H 0.000000 12 H 2.506270 0.000000 13 H 1.746239 2.582362 0.000000 14 H 2.904641 4.216500 2.281368 0.000000 15 C 4.991106 4.315016 5.822920 5.819296 0.000000 16 C 3.312733 3.751509 4.274916 3.896122 2.246836 17 C 2.792024 2.705404 3.891433 4.284340 2.246125 18 H 5.652648 5.137639 6.687100 6.687998 1.104403 19 H 3.408227 4.482740 4.490824 3.762813 3.165885 20 H 2.327060 2.634601 3.748710 4.507586 3.166257 21 H 5.694790 4.640522 6.273569 6.263273 1.093681 22 O 4.014332 3.075079 4.898576 5.404930 1.423300 23 O 4.626081 4.546071 5.406081 4.898587 1.418885 16 17 18 19 20 16 C 0.000000 17 C 1.382644 0.000000 18 H 2.876768 2.875757 0.000000 19 H 1.081203 2.211504 3.581750 0.000000 20 H 2.210870 1.081389 3.581980 2.690605 0.000000 21 H 3.083999 3.082665 1.806834 4.043915 4.043210 22 O 2.260651 1.391994 2.078226 3.258203 2.108536 23 O 1.392893 2.258311 2.072763 2.108514 3.255651 21 22 23 21 H 0.000000 22 O 2.062634 0.000000 23 O 2.062587 2.290084 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 -0.815803 0.710680 1.465654 2 6 0 -0.809880 -0.701138 1.469688 3 6 0 -1.098454 -1.365755 0.292013 4 6 0 -2.084535 -0.784023 -0.699351 5 6 0 -2.079366 0.774304 -0.713547 6 6 0 -1.105549 1.366976 0.283642 7 1 0 -0.375024 1.254527 2.297358 8 1 0 -0.362944 -1.236602 2.303536 9 1 0 -0.956504 -2.444398 0.245748 10 1 0 -1.895412 -1.187639 -1.703403 11 1 0 -1.868237 1.157906 -1.720936 12 1 0 -0.969972 2.446239 0.232192 13 1 0 -3.085467 1.141762 -0.468961 14 1 0 -3.088297 -1.139238 -0.428061 15 6 0 2.582477 -0.003092 0.216683 16 6 0 0.753755 -0.689942 -0.893399 17 6 0 0.756814 0.692698 -0.891425 18 1 0 3.502443 -0.003308 -0.394357 19 1 0 0.447498 -1.342675 -1.699095 20 1 0 0.450913 1.347925 -1.695479 21 1 0 2.828897 -0.003340 1.282242 22 8 0 1.798129 1.145325 -0.086167 23 8 0 1.798790 -1.144750 -0.092649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508388 0.9994470 0.9280720 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 649.1073828486 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007703 0.000149 -0.002020 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490572075 A.U. after 11 cycles NFock= 11 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 -0.000060579 0.000198265 -0.000114569 2 6 -0.000080479 -0.000204934 -0.000061924 3 6 0.000056660 0.000067233 0.000035109 4 6 0.000131873 -0.000239814 -0.000154321 5 6 -0.000052275 0.000291111 -0.000108509 6 6 0.000189849 -0.000104813 0.000053125 7 1 0.000020807 0.000004053 0.000015707 8 1 0.000023585 -0.000003614 0.000020246 9 1 -0.000037869 -0.000006920 0.000014895 10 1 -0.000013943 -0.000188841 0.000133731 11 1 0.000049878 0.000065515 -0.000020431 12 1 -0.000041209 0.000010029 0.000009195 13 1 0.000034205 0.000105623 0.000081311 14 1 0.000008141 -0.000051747 -0.000001041 15 6 0.000064048 -0.001291967 0.000066206 16 6 -0.000599512 0.000098744 0.000227407 17 6 0.000317385 -0.000767478 -0.000314218 18 1 0.000047543 -0.000340950 0.000023577 19 1 0.000101551 0.000031555 -0.000071073 20 1 0.000053940 -0.000055275 0.000071173 21 1 -0.000151393 0.000177209 0.000001888 22 8 -0.000578623 0.001366559 -0.000137786 23 8 0.000516420 0.000840459 0.000230303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366559 RMS 0.000313657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901445 RMS 0.000130553 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03665 0.00052 0.00068 0.00289 0.00446 Eigenvalues --- 0.00877 0.01141 0.01379 0.01439 0.01623 Eigenvalues --- 0.01879 0.01993 0.02401 0.02635 0.03159 Eigenvalues --- 0.03321 0.03678 0.03787 0.04007 0.04105 Eigenvalues --- 0.04541 0.04695 0.05220 0.05900 0.06190 Eigenvalues --- 0.06435 0.07335 0.07553 0.07929 0.08830 Eigenvalues --- 0.09471 0.09851 0.10013 0.11147 0.11717 Eigenvalues --- 0.11787 0.12450 0.13435 0.16271 0.17712 Eigenvalues --- 0.22556 0.23432 0.24956 0.25746 0.26948 Eigenvalues --- 0.28383 0.29024 0.30040 0.30381 0.31696 Eigenvalues --- 0.31820 0.32741 0.33936 0.35225 0.35320 Eigenvalues --- 0.35939 0.36047 0.36328 0.37443 0.39180 Eigenvalues --- 0.40804 0.41463 0.43383 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D89 1 -0.57102 -0.54267 -0.17269 0.14676 0.14642 D17 D11 D86 D83 D14 1 0.12506 -0.12309 -0.12156 0.12094 -0.12019 RFO step: Lambda0=1.579084116D-08 Lambda=-3.03119940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132938 RMS(Int)= 0.00012577 Iteration 2 RMS(Cart)= 0.00016162 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66798 -0.00019 0.00000 -0.00084 -0.00084 2.66714 R2 2.61290 -0.00003 0.00000 0.00016 0.00017 2.61307 R3 2.05432 0.00000 0.00000 -0.00007 -0.00007 2.05425 R4 2.61296 -0.00006 0.00000 0.00014 0.00014 2.61309 R5 2.05431 0.00000 0.00000 -0.00006 -0.00006 2.05425 R6 2.86190 0.00011 0.00000 0.00047 0.00047 2.86237 R7 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R8 4.34744 0.00000 0.00000 0.00023 0.00022 4.34766 R9 2.94495 -0.00034 0.00000 -0.00162 -0.00161 2.94335 R10 2.07594 -0.00016 0.00000 -0.00039 -0.00038 2.07556 R11 2.07639 -0.00001 0.00000 -0.00008 -0.00008 2.07631 R12 2.86215 0.00006 0.00000 0.00014 0.00015 2.86230 R13 2.07574 -0.00001 0.00000 -0.00020 -0.00020 2.07554 R14 2.07619 0.00002 0.00000 0.00009 0.00009 2.07628 R15 2.05784 0.00000 0.00000 -0.00007 -0.00007 2.05777 R16 4.35205 0.00005 0.00000 -0.00479 -0.00479 4.34726 R17 4.43715 0.00008 0.00000 -0.00972 -0.00971 4.42744 R18 2.08702 -0.00005 0.00000 0.00038 0.00038 2.08740 R19 2.06676 0.00005 0.00000 -0.00044 -0.00044 2.06632 R20 2.68965 -0.00090 0.00000 -0.00458 -0.00457 2.68508 R21 2.68130 0.00077 0.00000 0.00199 0.00198 2.68328 R22 2.61282 0.00022 0.00000 0.00166 0.00165 2.61446 R23 2.04318 0.00010 0.00000 0.00044 0.00044 2.04362 R24 2.63219 0.00016 0.00000 0.00036 0.00034 2.63253 R25 2.04353 0.00000 0.00000 0.00009 0.00009 2.04362 R26 2.63049 -0.00006 0.00000 0.00193 0.00195 2.63243 A1 2.06914 0.00007 0.00000 -0.00020 -0.00020 2.06894 A2 2.09022 -0.00004 0.00000 -0.00001 -0.00001 2.09021 A3 2.09617 -0.00002 0.00000 0.00052 0.00052 2.09669 A4 2.06843 -0.00001 0.00000 0.00059 0.00058 2.06900 A5 2.09033 0.00000 0.00000 -0.00018 -0.00018 2.09015 A6 2.09710 0.00001 0.00000 -0.00050 -0.00049 2.09661 A7 2.10457 -0.00005 0.00000 0.00149 0.00148 2.10605 A8 2.07728 0.00002 0.00000 -0.00035 -0.00035 2.07692 A9 1.70080 -0.00001 0.00000 -0.00312 -0.00310 1.69770 A10 2.02368 0.00003 0.00000 -0.00003 -0.00001 2.02366 A11 1.64495 0.00004 0.00000 -0.00053 -0.00057 1.64438 A12 1.73568 -0.00003 0.00000 0.00112 0.00114 1.73682 A13 1.96915 0.00005 0.00000 0.00008 0.00004 1.96920 A14 1.92311 -0.00002 0.00000 0.00003 0.00001 1.92313 A15 1.88495 0.00001 0.00000 0.00086 0.00088 1.88582 A16 1.93745 -0.00003 0.00000 -0.00111 -0.00108 1.93638 A17 1.90556 -0.00006 0.00000 0.00002 0.00003 1.90559 A18 1.83813 0.00004 0.00000 0.00018 0.00018 1.83831 A19 1.96863 0.00001 0.00000 0.00066 0.00061 1.96924 A20 1.93714 -0.00003 0.00000 -0.00058 -0.00056 1.93657 A21 1.90644 -0.00009 0.00000 -0.00090 -0.00089 1.90555 A22 1.92152 0.00004 0.00000 0.00122 0.00123 1.92275 A23 1.88740 0.00003 0.00000 -0.00149 -0.00146 1.88593 A24 1.83732 0.00003 0.00000 0.00106 0.00106 1.83838 A25 2.10811 -0.00005 0.00000 -0.00211 -0.00212 2.10599 A26 2.07684 -0.00002 0.00000 0.00011 0.00011 2.07695 A27 1.69890 -0.00003 0.00000 -0.00049 -0.00046 1.69843 A28 2.02280 0.00008 0.00000 0.00091 0.00093 2.02373 A29 1.64029 0.00003 0.00000 0.00393 0.00389 1.64419 A30 1.73695 -0.00002 0.00000 -0.00080 -0.00080 1.73615 A31 1.76641 0.00006 0.00000 0.00608 0.00602 1.77243 A32 1.92983 -0.00006 0.00000 0.00085 0.00085 1.93067 A33 1.91928 -0.00032 0.00000 -0.00115 -0.00111 1.91817 A34 1.91698 0.00029 0.00000 0.00077 0.00082 1.91780 A35 1.90885 0.00022 0.00000 0.00279 0.00283 1.91169 A36 1.91417 -0.00010 0.00000 -0.00161 -0.00158 1.91260 A37 1.87387 -0.00003 0.00000 -0.00171 -0.00188 1.87199 A38 1.87005 -0.00004 0.00000 -0.00135 -0.00135 1.86869 A39 1.54937 -0.00003 0.00000 -0.00281 -0.00281 1.54655 A40 1.78432 0.00001 0.00000 -0.00001 0.00002 1.78434 A41 2.22106 -0.00010 0.00000 0.00034 0.00034 2.22140 A42 1.90079 0.00011 0.00000 -0.00008 -0.00014 1.90066 A43 2.03062 0.00002 0.00000 0.00219 0.00224 2.03285 A44 1.86682 -0.00004 0.00000 0.00138 0.00134 1.86816 A45 1.54402 -0.00005 0.00000 0.00270 0.00270 1.54672 A46 1.78705 0.00020 0.00000 -0.00355 -0.00348 1.78357 A47 2.21959 0.00013 0.00000 0.00107 0.00108 2.22066 A48 1.90461 -0.00028 0.00000 -0.00281 -0.00286 1.90174 A49 2.03166 0.00012 0.00000 0.00135 0.00138 2.03304 A50 1.81743 -0.00001 0.00000 -0.00404 -0.00411 1.81332 A51 1.84728 0.00049 0.00000 -0.00176 -0.00196 1.84532 A52 1.85146 -0.00029 0.00000 -0.00494 -0.00518 1.84629 D1 -0.00360 0.00001 0.00000 0.00399 0.00398 0.00038 D2 2.88945 0.00004 0.00000 0.00352 0.00352 2.89297 D3 -2.89505 -0.00003 0.00000 0.00255 0.00255 -2.89250 D4 -0.00199 0.00001 0.00000 0.00209 0.00209 0.00009 D5 0.57959 -0.00004 0.00000 0.00122 0.00120 0.58079 D6 -2.98604 0.00000 0.00000 -0.00145 -0.00145 -2.98749 D7 -1.15012 -0.00004 0.00000 -0.00266 -0.00264 -1.15276 D8 -2.81303 0.00000 0.00000 0.00258 0.00256 -2.81047 D9 -0.09547 0.00004 0.00000 -0.00009 -0.00010 -0.09557 D10 1.74045 0.00000 0.00000 -0.00130 -0.00129 1.73917 D11 -0.58285 0.00003 0.00000 0.00185 0.00187 -0.58098 D12 2.98846 0.00002 0.00000 -0.00105 -0.00105 2.98741 D13 1.15274 0.00006 0.00000 -0.00038 -0.00040 1.15234 D14 2.80827 0.00000 0.00000 0.00227 0.00229 2.81056 D15 0.09640 -0.00002 0.00000 -0.00064 -0.00063 0.09576 D16 -1.73932 0.00003 0.00000 0.00004 0.00002 -1.73930 D17 0.56320 -0.00002 0.00000 -0.01326 -0.01327 0.54993 D18 2.73945 -0.00003 0.00000 -0.01463 -0.01463 2.72481 D19 -1.54457 0.00001 0.00000 -0.01393 -0.01393 -1.55850 D20 -2.99554 -0.00001 0.00000 -0.01053 -0.01053 -3.00607 D21 -0.81929 -0.00002 0.00000 -0.01190 -0.01190 -0.83119 D22 1.17987 0.00003 0.00000 -0.01120 -0.01119 1.16868 D23 -1.20376 -0.00002 0.00000 -0.00954 -0.00954 -1.21330 D24 0.97250 -0.00003 0.00000 -0.01092 -0.01091 0.96158 D25 2.97166 0.00001 0.00000 -0.01021 -0.01021 2.96145 D26 -0.98915 -0.00006 0.00000 -0.00894 -0.00892 -0.99807 D27 3.04543 0.00007 0.00000 -0.00794 -0.00793 3.03750 D28 1.00836 0.00006 0.00000 -0.00954 -0.00957 0.99879 D29 1.13347 -0.00010 0.00000 -0.00805 -0.00804 1.12543 D30 -1.11514 0.00003 0.00000 -0.00705 -0.00705 -1.12218 D31 3.13099 0.00002 0.00000 -0.00865 -0.00869 3.12229 D32 -3.10412 -0.00006 0.00000 -0.00800 -0.00799 -3.11211 D33 0.93046 0.00006 0.00000 -0.00701 -0.00699 0.92346 D34 -1.10661 0.00005 0.00000 -0.00861 -0.00864 -1.11525 D35 -0.01655 0.00000 0.00000 0.01723 0.01724 0.00068 D36 2.14912 0.00004 0.00000 0.01888 0.01888 2.16800 D37 -2.11589 0.00002 0.00000 0.01931 0.01931 -2.09658 D38 -2.18495 0.00000 0.00000 0.01799 0.01801 -2.16694 D39 -0.01928 0.00005 0.00000 0.01964 0.01965 0.00038 D40 1.99890 0.00002 0.00000 0.02006 0.02009 2.01898 D41 2.07942 0.00000 0.00000 0.01839 0.01839 2.09781 D42 -2.03810 0.00005 0.00000 0.02004 0.02003 -2.01806 D43 -0.01992 0.00002 0.00000 0.02046 0.02047 0.00055 D44 -0.63112 0.00005 0.00000 0.01251 0.01253 -0.61859 D45 1.56321 0.00009 0.00000 0.01182 0.01181 1.57502 D46 -2.65980 0.00003 0.00000 0.01138 0.01140 -2.64840 D47 -0.53822 0.00005 0.00000 -0.01267 -0.01266 -0.55088 D48 3.01494 0.00003 0.00000 -0.00992 -0.00992 3.00502 D49 1.22428 0.00002 0.00000 -0.01119 -0.01119 1.21309 D50 -2.71247 0.00004 0.00000 -0.01332 -0.01331 -2.72577 D51 0.84070 0.00002 0.00000 -0.01057 -0.01056 0.83013 D52 -0.94996 0.00002 0.00000 -0.01184 -0.01184 -0.96180 D53 1.57200 -0.00003 0.00000 -0.01440 -0.01440 1.55760 D54 -1.15802 -0.00005 0.00000 -0.01165 -0.01166 -1.16968 D55 -2.94868 -0.00006 0.00000 -0.01293 -0.01293 -2.96161 D56 1.00292 -0.00008 0.00000 -0.00769 -0.00770 0.99522 D57 -3.03593 0.00003 0.00000 -0.00527 -0.00526 -3.04119 D58 -0.99881 0.00016 0.00000 -0.00354 -0.00351 -1.00231 D59 -1.12209 -0.00002 0.00000 -0.00622 -0.00622 -1.12831 D60 1.12224 0.00009 0.00000 -0.00380 -0.00378 1.11846 D61 -3.12382 0.00022 0.00000 -0.00207 -0.00203 -3.12585 D62 3.11724 -0.00010 0.00000 -0.00791 -0.00792 3.10932 D63 -0.92161 0.00001 0.00000 -0.00548 -0.00548 -0.92709 D64 1.11551 0.00014 0.00000 -0.00375 -0.00372 1.11179 D65 -0.32455 -0.00001 0.00000 -0.01920 -0.01923 -0.34378 D66 1.80496 0.00011 0.00000 -0.03290 -0.03294 1.77202 D67 -2.35590 -0.00002 0.00000 -0.03079 -0.03077 -2.38667 D68 -0.28006 -0.00004 0.00000 -0.03216 -0.03218 -0.31224 D69 -1.80866 0.00023 0.00000 0.03710 0.03712 -1.77154 D70 2.35025 0.00018 0.00000 0.03659 0.03656 2.38681 D71 0.27784 -0.00001 0.00000 0.03514 0.03513 0.31297 D72 -0.00791 0.00005 0.00000 0.00952 0.00952 0.00161 D73 -1.77612 0.00009 0.00000 0.00427 0.00428 -1.77184 D74 1.91321 0.00013 0.00000 0.00484 0.00487 1.91809 D75 1.77087 -0.00007 0.00000 0.00478 0.00476 1.77564 D76 0.00266 -0.00003 0.00000 -0.00047 -0.00048 0.00218 D77 -2.59119 0.00001 0.00000 0.00009 0.00011 -2.59107 D78 -1.92571 0.00000 0.00000 0.01021 0.01020 -1.91551 D79 2.58926 0.00004 0.00000 0.00496 0.00496 2.59422 D80 -0.00459 0.00008 0.00000 0.00553 0.00555 0.00097 D81 0.63977 -0.00001 0.00000 0.00900 0.00898 0.64874 D82 -1.29306 0.00009 0.00000 0.01290 0.01289 -1.28017 D83 2.43844 0.00000 0.00000 0.00778 0.00778 2.44622 D84 -2.14494 0.00000 0.00000 -0.02324 -0.02319 -2.16814 D85 -0.17012 0.00000 0.00000 -0.02480 -0.02476 -0.19487 D86 2.48444 0.00001 0.00000 -0.02059 -0.02056 2.46388 D87 2.15055 -0.00004 0.00000 0.01537 0.01534 2.16589 D88 0.17660 0.00002 0.00000 0.01657 0.01656 0.19316 D89 -2.48329 0.00003 0.00000 0.01699 0.01700 -2.46629 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.065293 0.001800 NO RMS Displacement 0.011337 0.001200 NO Predicted change in Energy=-1.541524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060803 -0.537784 0.071986 2 6 0 0.098999 0.872593 0.034477 3 6 0 0.459015 1.492641 -1.147908 4 6 0 1.466698 0.852617 -2.080251 5 6 0 1.425149 -0.703817 -2.038382 6 6 0 0.385510 -1.238241 -1.075185 7 1 0 -0.434537 -1.042384 0.897652 8 1 0 -0.367074 1.446333 0.831534 9 1 0 0.351875 2.573071 -1.231327 10 1 0 1.323102 1.221820 -3.104662 11 1 0 1.260993 -1.119552 -3.041647 12 1 0 0.220098 -2.314209 -1.101378 13 1 0 2.407358 -1.082807 -1.724021 14 1 0 2.468330 1.195072 -1.785844 15 6 0 -3.261367 0.216521 -1.365673 16 6 0 -1.362459 0.832986 -2.388963 17 6 0 -1.398709 -0.549604 -2.353661 18 1 0 -4.131910 0.222897 -2.045578 19 1 0 -1.006026 1.458465 -3.195955 20 1 0 -1.074668 -1.232638 -3.126943 21 1 0 -3.587263 0.250699 -0.322478 22 8 0 -2.486346 -0.954362 -1.583121 23 8 0 -2.426119 1.331527 -1.640137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411392 0.000000 3 C 2.401944 1.382789 0.000000 4 C 2.922649 2.518547 1.514702 0.000000 5 C 2.518463 2.922411 2.559450 1.557551 0.000000 6 C 1.382778 2.401887 2.732839 2.559456 1.514664 7 H 1.087064 2.167226 3.377736 4.009194 3.491899 8 H 2.167190 1.087062 2.145404 3.491950 4.008944 9 H 3.385375 2.134908 1.088930 2.218889 3.541363 10 H 3.844567 3.387415 2.156126 1.098339 2.203508 11 H 3.387273 3.844660 3.324601 2.203644 1.098328 12 H 2.134911 3.385342 3.814624 3.541326 2.218893 13 H 3.004831 3.499204 3.280378 2.181193 1.098722 14 H 3.500072 3.005211 2.129051 1.098735 2.181234 15 C 3.697655 3.699042 3.939181 4.823882 4.823173 16 C 3.156098 2.830281 2.300680 2.846018 3.202410 17 C 2.830915 3.157369 3.012597 3.201801 2.845585 18 H 4.758314 4.759131 4.847128 5.634018 5.633805 19 H 3.975245 3.464105 2.518335 2.779606 3.453412 20 H 3.464861 3.975434 3.700799 3.449985 2.777356 21 H 3.753092 3.755356 4.312322 5.384663 5.383280 22 O 3.066086 3.555052 3.853879 4.374799 3.945862 23 O 3.551122 3.064502 2.931253 3.946781 4.374184 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377707 2.490509 0.000000 9 H 3.814658 4.268784 2.458012 0.000000 10 H 3.324117 4.922848 4.289609 2.505703 0.000000 11 H 2.155813 4.289389 4.922998 4.211795 2.343043 12 H 1.088923 2.458090 4.268794 4.890783 4.211089 13 H 2.129089 3.866675 4.541464 4.222938 2.897082 14 H 3.280882 4.542466 3.866952 2.585683 1.746867 15 C 3.937058 3.833856 3.836286 4.315889 5.005204 16 C 3.011874 3.896138 3.426162 2.703139 2.806359 17 C 2.300469 3.426879 3.897885 3.751703 3.333196 18 H 4.845995 4.892250 4.893727 5.127441 5.645942 19 H 3.702197 4.830991 4.077877 2.635528 2.342898 20 H 2.518305 4.079624 4.831886 4.484619 3.431350 21 H 4.308879 3.619456 3.623659 4.662213 5.726719 22 O 2.930212 3.220544 4.010637 4.541150 4.643571 23 O 3.850732 4.005274 3.219006 3.070148 4.026602 11 12 13 14 15 11 H 0.000000 12 H 2.505058 0.000000 13 H 1.746895 2.586145 0.000000 14 H 2.896927 4.223517 2.279533 0.000000 15 C 5.004570 4.312197 5.826758 5.827824 0.000000 16 C 3.334801 3.750626 4.280646 3.894843 2.243436 17 C 2.805741 2.702329 3.894470 4.280222 2.243338 18 H 5.646036 5.125270 6.676098 6.676508 1.104607 19 H 3.436475 4.485946 4.502871 3.758849 3.158944 20 H 2.339952 2.636120 3.757013 4.499462 3.159713 21 H 5.725125 4.656333 6.299051 6.301071 1.093449 22 O 4.024567 3.066936 4.897417 5.404626 1.420883 23 O 4.644008 4.536972 5.403568 4.898519 1.419932 16 17 18 19 20 16 C 0.000000 17 C 1.383515 0.000000 18 H 2.856568 2.856932 0.000000 19 H 1.081437 2.212691 3.552625 0.000000 20 H 2.212293 1.081436 3.554527 2.692863 0.000000 21 H 3.091791 3.091271 1.807342 4.047018 4.047029 22 O 2.259893 1.393024 2.075497 3.257962 2.110369 23 O 1.393075 2.259057 2.074407 2.110296 3.257600 21 22 23 21 H 0.000000 22 O 2.062380 0.000000 23 O 2.062200 2.287393 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 -0.813203 0.702598 1.467863 2 6 0 -0.814823 -0.708791 1.465004 3 6 0 -1.104370 -1.366834 0.283799 4 6 0 -2.083339 -0.776180 -0.709716 5 6 0 -2.082174 0.781366 -0.706111 6 6 0 -1.101689 1.365998 0.289410 7 1 0 -0.369173 1.239984 2.301986 8 1 0 -0.372099 -1.250518 2.297007 9 1 0 -0.966870 -2.445863 0.233219 10 1 0 -1.883459 -1.166647 -1.716657 11 1 0 -1.882102 1.176389 -1.711224 12 1 0 -0.961833 2.444908 0.243074 13 1 0 -3.086919 1.142485 -0.446745 14 1 0 -3.088762 -1.137039 -0.452572 15 6 0 2.589492 -0.000811 0.203135 16 6 0 0.755722 -0.691099 -0.889474 17 6 0 0.756187 0.692416 -0.888191 18 1 0 3.490438 -0.001432 -0.435968 19 1 0 0.452527 -1.345241 -1.695499 20 1 0 0.451505 1.347621 -1.692789 21 1 0 2.867540 -0.000883 1.260642 22 8 0 1.796711 1.143963 -0.079531 23 8 0 1.795588 -1.143429 -0.080317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543682 0.9991014 0.9273444 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 649.1822455213 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002100 -0.000097 0.000406 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584870 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001851 0.000017526 0.000002427 2 6 -0.000010187 -0.000001878 0.000024211 3 6 -0.000012421 -0.000039050 -0.000055539 4 6 -0.000004051 0.000031766 0.000008335 5 6 0.000008297 -0.000052345 0.000022817 6 6 -0.000007004 0.000012851 -0.000060004 7 1 0.000009326 -0.000001298 0.000004954 8 1 0.000009287 0.000003237 0.000004159 9 1 -0.000007663 -0.000002630 -0.000005989 10 1 -0.000028283 0.000039435 0.000031782 11 1 0.000003782 -0.000006063 0.000015826 12 1 -0.000000389 0.000000498 -0.000002726 13 1 -0.000001319 -0.000015837 -0.000009682 14 1 -0.000006823 0.000005147 -0.000015336 15 6 0.000033023 -0.000276785 0.000075331 16 6 -0.000032711 0.000007467 0.000063306 17 6 0.000128232 -0.000124907 -0.000017439 18 1 -0.000004877 -0.000074903 0.000024160 19 1 0.000052746 -0.000037330 -0.000004410 20 1 0.000001723 -0.000005368 -0.000000188 21 1 -0.000003624 0.000034495 0.000012851 22 8 -0.000157864 0.000260825 -0.000092819 23 8 0.000028948 0.000225148 -0.000026025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276785 RMS 0.000066498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186226 RMS 0.000028255 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03654 0.00041 0.00200 0.00298 0.00446 Eigenvalues --- 0.00878 0.01142 0.01380 0.01439 0.01621 Eigenvalues --- 0.01879 0.01992 0.02403 0.02635 0.03160 Eigenvalues --- 0.03320 0.03678 0.03790 0.04007 0.04106 Eigenvalues --- 0.04541 0.04694 0.05220 0.05899 0.06189 Eigenvalues --- 0.06437 0.07335 0.07554 0.07930 0.08832 Eigenvalues --- 0.09471 0.09865 0.10019 0.11174 0.11717 Eigenvalues --- 0.11787 0.12449 0.13438 0.16275 0.17713 Eigenvalues --- 0.22557 0.23421 0.24960 0.25688 0.26951 Eigenvalues --- 0.28366 0.28936 0.30039 0.30380 0.31695 Eigenvalues --- 0.31793 0.32745 0.33940 0.35225 0.35320 Eigenvalues --- 0.35939 0.36047 0.36321 0.37434 0.39180 Eigenvalues --- 0.40796 0.41445 0.43378 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57089 -0.54336 -0.17178 0.14865 0.14715 D17 D86 D11 D83 D14 1 0.12551 -0.12487 -0.12334 0.12112 -0.11992 RFO step: Lambda0=5.795069974D-08 Lambda=-3.80459885D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379601 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 -0.00001 0.00000 0.00007 0.00007 2.66722 R2 2.61307 0.00002 0.00000 -0.00004 -0.00004 2.61303 R3 2.05425 0.00000 0.00000 0.00003 0.00003 2.05429 R4 2.61309 0.00001 0.00000 0.00001 0.00000 2.61310 R5 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R6 2.86237 -0.00002 0.00000 -0.00012 -0.00012 2.86225 R7 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R8 4.34766 -0.00003 0.00000 -0.00028 -0.00029 4.34737 R9 2.94335 0.00006 0.00000 0.00020 0.00020 2.94355 R10 2.07556 -0.00002 0.00000 -0.00008 -0.00008 2.07548 R11 2.07631 -0.00001 0.00000 -0.00002 -0.00002 2.07629 R12 2.86230 -0.00003 0.00000 -0.00009 -0.00009 2.86221 R13 2.07554 -0.00001 0.00000 0.00001 0.00001 2.07555 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 4.34726 -0.00002 0.00000 0.00224 0.00224 4.34949 R17 4.42744 -0.00003 0.00000 -0.00235 -0.00235 4.42509 R18 2.08740 -0.00001 0.00000 -0.00017 -0.00017 2.08723 R19 2.06632 0.00001 0.00000 0.00026 0.00026 2.06658 R20 2.68508 -0.00019 0.00000 -0.00096 -0.00096 2.68412 R21 2.68328 0.00017 0.00000 0.00142 0.00142 2.68470 R22 2.61446 0.00003 0.00000 -0.00020 -0.00020 2.61426 R23 2.04362 -0.00001 0.00000 -0.00004 -0.00004 2.04358 R24 2.63253 0.00008 0.00000 -0.00028 -0.00029 2.63224 R25 2.04362 0.00000 0.00000 -0.00008 -0.00008 2.04353 R26 2.63243 0.00000 0.00000 -0.00047 -0.00046 2.63197 A1 2.06894 0.00001 0.00000 0.00011 0.00011 2.06904 A2 2.09021 -0.00001 0.00000 0.00002 0.00002 2.09023 A3 2.09669 0.00000 0.00000 -0.00011 -0.00011 2.09658 A4 2.06900 -0.00001 0.00000 -0.00018 -0.00018 2.06882 A5 2.09015 0.00001 0.00000 0.00011 0.00011 2.09026 A6 2.09661 0.00000 0.00000 0.00017 0.00017 2.09679 A7 2.10605 0.00000 0.00000 -0.00038 -0.00038 2.10567 A8 2.07692 0.00000 0.00000 0.00006 0.00006 2.07698 A9 1.69770 0.00001 0.00000 0.00118 0.00119 1.69888 A10 2.02366 0.00000 0.00000 0.00010 0.00010 2.02377 A11 1.64438 0.00001 0.00000 0.00018 0.00017 1.64455 A12 1.73682 -0.00001 0.00000 -0.00088 -0.00088 1.73594 A13 1.96920 0.00001 0.00000 0.00001 0.00001 1.96920 A14 1.92313 -0.00001 0.00000 -0.00028 -0.00028 1.92285 A15 1.88582 0.00000 0.00000 -0.00006 -0.00006 1.88576 A16 1.93638 0.00001 0.00000 0.00031 0.00031 1.93669 A17 1.90559 0.00000 0.00000 0.00000 0.00000 1.90558 A18 1.83831 -0.00001 0.00000 0.00002 0.00002 1.83833 A19 1.96924 -0.00002 0.00000 -0.00009 -0.00010 1.96914 A20 1.93657 0.00001 0.00000 0.00012 0.00013 1.93670 A21 1.90555 0.00002 0.00000 0.00009 0.00009 1.90564 A22 1.92275 0.00000 0.00000 -0.00013 -0.00012 1.92263 A23 1.88593 0.00000 0.00000 0.00023 0.00023 1.88617 A24 1.83838 -0.00001 0.00000 -0.00023 -0.00023 1.83815 A25 2.10599 0.00000 0.00000 0.00044 0.00044 2.10643 A26 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A27 1.69843 0.00000 0.00000 -0.00033 -0.00033 1.69810 A28 2.02373 0.00000 0.00000 -0.00008 -0.00008 2.02365 A29 1.64419 0.00001 0.00000 -0.00076 -0.00077 1.64342 A30 1.73615 0.00000 0.00000 0.00027 0.00027 1.73642 A31 1.77243 0.00001 0.00000 -0.00074 -0.00074 1.77168 A32 1.93067 -0.00001 0.00000 -0.00070 -0.00070 1.92998 A33 1.91817 -0.00008 0.00000 -0.00035 -0.00034 1.91783 A34 1.91780 0.00006 0.00000 0.00025 0.00026 1.91805 A35 1.91169 0.00005 0.00000 0.00066 0.00066 1.91235 A36 1.91260 -0.00002 0.00000 -0.00051 -0.00050 1.91210 A37 1.87199 -0.00001 0.00000 0.00069 0.00066 1.87265 A38 1.86869 -0.00001 0.00000 -0.00006 -0.00006 1.86863 A39 1.54655 0.00000 0.00000 0.00012 0.00012 1.54667 A40 1.78434 0.00000 0.00000 0.00012 0.00012 1.78447 A41 2.22140 -0.00002 0.00000 -0.00091 -0.00091 2.22049 A42 1.90066 0.00002 0.00000 0.00105 0.00105 1.90170 A43 2.03285 0.00000 0.00000 -0.00029 -0.00029 2.03257 A44 1.86816 0.00001 0.00000 -0.00006 -0.00006 1.86811 A45 1.54672 -0.00001 0.00000 -0.00138 -0.00138 1.54533 A46 1.78357 0.00003 0.00000 0.00194 0.00194 1.78552 A47 2.22066 0.00002 0.00000 0.00049 0.00049 2.22115 A48 1.90174 -0.00005 0.00000 -0.00029 -0.00029 1.90145 A49 2.03304 0.00002 0.00000 -0.00033 -0.00032 2.03272 A50 1.81332 0.00000 0.00000 0.00277 0.00276 1.81609 A51 1.84532 0.00011 0.00000 0.00223 0.00221 1.84752 A52 1.84629 -0.00006 0.00000 0.00094 0.00091 1.84720 D1 0.00038 0.00000 0.00000 -0.00094 -0.00094 -0.00056 D2 2.89297 0.00000 0.00000 -0.00046 -0.00047 2.89250 D3 -2.89250 0.00000 0.00000 -0.00098 -0.00098 -2.89348 D4 0.00009 0.00000 0.00000 -0.00051 -0.00051 -0.00041 D5 0.58079 0.00001 0.00000 -0.00025 -0.00025 0.58054 D6 -2.98749 0.00001 0.00000 0.00065 0.00065 -2.98684 D7 -1.15276 0.00001 0.00000 0.00076 0.00076 -1.15200 D8 -2.81047 0.00001 0.00000 -0.00019 -0.00019 -2.81066 D9 -0.09557 0.00001 0.00000 0.00071 0.00071 -0.09486 D10 1.73917 0.00001 0.00000 0.00082 0.00082 1.73999 D11 -0.58098 -0.00001 0.00000 -0.00048 -0.00048 -0.58147 D12 2.98741 0.00000 0.00000 0.00007 0.00007 2.98748 D13 1.15234 0.00001 0.00000 0.00038 0.00037 1.15272 D14 2.81056 -0.00001 0.00000 -0.00095 -0.00095 2.80961 D15 0.09576 0.00000 0.00000 -0.00040 -0.00040 0.09537 D16 -1.73930 0.00000 0.00000 -0.00009 -0.00010 -1.73940 D17 0.54993 0.00001 0.00000 0.00319 0.00319 0.55312 D18 2.72481 0.00002 0.00000 0.00339 0.00339 2.72820 D19 -1.55850 0.00000 0.00000 0.00323 0.00323 -1.55527 D20 -3.00607 0.00000 0.00000 0.00264 0.00264 -3.00343 D21 -0.83119 0.00001 0.00000 0.00284 0.00284 -0.82834 D22 1.16868 0.00000 0.00000 0.00269 0.00269 1.17137 D23 -1.21330 0.00000 0.00000 0.00176 0.00176 -1.21154 D24 0.96158 0.00000 0.00000 0.00196 0.00196 0.96354 D25 2.96145 -0.00001 0.00000 0.00180 0.00180 2.96325 D26 -0.99807 -0.00002 0.00000 0.00303 0.00303 -0.99504 D27 3.03750 0.00001 0.00000 0.00397 0.00397 3.04147 D28 0.99879 0.00001 0.00000 0.00423 0.00423 1.00302 D29 1.12543 -0.00001 0.00000 0.00287 0.00287 1.12830 D30 -1.12218 0.00001 0.00000 0.00381 0.00381 -1.11837 D31 3.12229 0.00001 0.00000 0.00407 0.00407 3.12636 D32 -3.11211 -0.00002 0.00000 0.00287 0.00287 -3.10924 D33 0.92346 0.00001 0.00000 0.00381 0.00381 0.92727 D34 -1.11525 0.00001 0.00000 0.00407 0.00406 -1.11119 D35 0.00068 0.00000 0.00000 -0.00408 -0.00408 -0.00340 D36 2.16800 -0.00001 0.00000 -0.00422 -0.00422 2.16378 D37 -2.09658 0.00000 0.00000 -0.00437 -0.00437 -2.10095 D38 -2.16694 0.00001 0.00000 -0.00396 -0.00395 -2.17089 D39 0.00038 0.00000 0.00000 -0.00410 -0.00410 -0.00372 D40 2.01898 0.00000 0.00000 -0.00425 -0.00425 2.01474 D41 2.09781 0.00001 0.00000 -0.00416 -0.00416 2.09365 D42 -2.01806 0.00000 0.00000 -0.00430 -0.00430 -2.02236 D43 0.00055 0.00000 0.00000 -0.00445 -0.00445 -0.00390 D44 -0.61859 -0.00001 0.00000 -0.00318 -0.00317 -0.62176 D45 1.57502 0.00000 0.00000 -0.00314 -0.00314 1.57188 D46 -2.64840 0.00000 0.00000 -0.00297 -0.00298 -2.65138 D47 -0.55088 -0.00001 0.00000 0.00297 0.00297 -0.54791 D48 3.00502 0.00000 0.00000 0.00208 0.00208 3.00710 D49 1.21309 -0.00001 0.00000 0.00219 0.00219 1.21528 D50 -2.72577 -0.00001 0.00000 0.00297 0.00297 -2.72280 D51 0.83013 0.00000 0.00000 0.00209 0.00209 0.83222 D52 -0.96180 -0.00001 0.00000 0.00219 0.00219 -0.95961 D53 1.55760 0.00000 0.00000 0.00318 0.00318 1.56079 D54 -1.16968 0.00001 0.00000 0.00230 0.00230 -1.16738 D55 -2.96161 0.00000 0.00000 0.00240 0.00240 -2.95921 D56 0.99522 -0.00002 0.00000 0.00277 0.00277 0.99799 D57 -3.04119 0.00000 0.00000 0.00276 0.00276 -3.03843 D58 -1.00231 0.00003 0.00000 0.00227 0.00227 -1.00004 D59 -1.12831 -0.00002 0.00000 0.00253 0.00253 -1.12578 D60 1.11846 0.00000 0.00000 0.00252 0.00252 1.12098 D61 -3.12585 0.00003 0.00000 0.00203 0.00203 -3.12381 D62 3.10932 -0.00002 0.00000 0.00274 0.00274 3.11206 D63 -0.92709 0.00000 0.00000 0.00273 0.00273 -0.92436 D64 1.11179 0.00003 0.00000 0.00224 0.00224 1.11403 D65 -0.34378 0.00002 0.00000 0.00589 0.00589 -0.33789 D66 1.77202 0.00005 0.00000 0.01207 0.01206 1.78409 D67 -2.38667 0.00002 0.00000 0.01140 0.01141 -2.37526 D68 -0.31224 0.00002 0.00000 0.01155 0.01155 -0.30068 D69 -1.77154 0.00002 0.00000 -0.01299 -0.01298 -1.78452 D70 2.38681 0.00000 0.00000 -0.01196 -0.01196 2.37485 D71 0.31297 -0.00004 0.00000 -0.01286 -0.01286 0.30011 D72 0.00161 0.00001 0.00000 -0.00332 -0.00332 -0.00171 D73 -1.77184 0.00000 0.00000 -0.00165 -0.00165 -1.77349 D74 1.91809 0.00002 0.00000 -0.00125 -0.00125 1.91684 D75 1.77564 -0.00001 0.00000 -0.00363 -0.00364 1.77200 D76 0.00218 -0.00001 0.00000 -0.00196 -0.00196 0.00022 D77 -2.59107 0.00000 0.00000 -0.00156 -0.00156 -2.59264 D78 -1.91551 0.00000 0.00000 -0.00390 -0.00391 -1.91942 D79 2.59422 -0.00001 0.00000 -0.00223 -0.00223 2.59199 D80 0.00097 0.00001 0.00000 -0.00183 -0.00183 -0.00087 D81 0.64874 -0.00001 0.00000 -0.00294 -0.00294 0.64580 D82 -1.28017 0.00000 0.00000 -0.00273 -0.00273 -1.28290 D83 2.44622 -0.00001 0.00000 -0.00277 -0.00277 2.44346 D84 -2.16814 0.00003 0.00000 0.00866 0.00867 -2.15947 D85 -0.19487 0.00003 0.00000 0.00906 0.00906 -0.18581 D86 2.46388 0.00003 0.00000 0.00854 0.00854 2.47242 D87 2.16589 -0.00001 0.00000 -0.00519 -0.00519 2.16070 D88 0.19316 -0.00001 0.00000 -0.00592 -0.00592 0.18724 D89 -2.46629 0.00000 0.00000 -0.00585 -0.00586 -2.47215 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021506 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-1.872418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060046 -0.538749 0.071599 2 6 0 0.095986 0.871727 0.034164 3 6 0 0.456573 1.492166 -1.147845 4 6 0 1.466969 0.853476 -2.078063 5 6 0 1.425075 -0.703121 -2.038756 6 6 0 0.386279 -1.238748 -1.075391 7 1 0 -0.434760 -1.044211 0.897081 8 1 0 -0.371660 1.444793 0.830806 9 1 0 0.347920 2.572411 -1.231606 10 1 0 1.326463 1.224617 -3.102155 11 1 0 1.259655 -1.117259 -3.042479 12 1 0 0.222003 -2.314891 -1.101794 13 1 0 2.407568 -1.082982 -1.726331 14 1 0 2.467710 1.195322 -1.779983 15 6 0 -3.259851 0.218508 -1.363841 16 6 0 -1.361528 0.831518 -2.393029 17 6 0 -1.398799 -0.550872 -2.355207 18 1 0 -4.137185 0.223080 -2.034825 19 1 0 -1.001814 1.454403 -3.200541 20 1 0 -1.074353 -1.235952 -3.126444 21 1 0 -3.575883 0.256097 -0.317591 22 8 0 -2.487964 -0.952971 -1.585878 23 8 0 -2.426995 1.333483 -1.649357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401852 1.382791 0.000000 4 C 2.922118 2.518220 1.514639 0.000000 5 C 2.518714 2.922947 2.559493 1.557657 0.000000 6 C 1.382755 2.401975 2.732779 2.559423 1.514618 7 H 1.087081 2.167287 3.377781 4.008650 3.492058 8 H 2.167304 1.087077 2.145524 3.491666 4.009511 9 H 3.385341 2.134940 1.088922 2.218896 3.541308 10 H 3.845255 3.387492 2.155834 1.098295 2.203796 11 H 3.386919 3.843946 3.323203 2.203832 1.098333 12 H 2.134891 3.385382 3.814555 3.541411 2.218802 13 H 3.006593 3.501947 3.282135 2.181355 1.098724 14 H 3.497457 3.003484 2.128940 1.098723 2.181315 15 C 3.695354 3.693610 3.934548 4.822461 4.822183 16 C 3.157989 2.831471 2.300529 2.846065 3.200904 17 C 2.831565 3.157097 3.012330 3.203378 2.845626 18 H 4.757536 4.756174 4.847672 5.639664 5.638848 19 H 3.975815 3.465255 2.518309 2.777761 3.448833 20 H 3.464163 3.975103 3.701516 3.452989 2.777429 21 H 3.742088 3.739699 4.298592 5.374614 5.375136 22 O 3.067762 3.553992 3.852385 4.375728 3.947075 23 O 3.557010 3.068044 2.931154 3.946790 4.374681 6 7 8 9 10 6 C 0.000000 7 H 2.145366 0.000000 8 H 3.377788 2.490686 0.000000 9 H 3.814552 4.268940 2.458223 0.000000 10 H 3.325640 4.923756 4.289555 2.504606 0.000000 11 H 2.155686 4.289116 4.922158 4.210010 2.343588 12 H 1.088929 2.457940 4.268794 4.890647 4.213002 13 H 2.129224 3.868155 4.544524 4.224784 2.895979 14 H 3.279253 4.539440 3.865292 2.586620 1.746838 15 C 3.937139 3.832410 3.829085 4.309797 5.006822 16 C 3.012806 3.898984 3.427689 2.702189 2.807612 17 C 2.301653 3.427846 3.897226 3.750787 3.337266 18 H 4.849657 4.889790 4.887085 5.126468 5.656298 19 H 3.700828 4.832714 4.080312 2.635987 2.341656 20 H 2.517989 4.078553 4.831149 4.485186 3.437863 21 H 4.302040 3.610108 3.605393 4.647253 5.720561 22 O 2.933179 3.223206 4.008538 4.538289 4.646594 23 O 3.854909 4.013325 3.223042 3.067509 4.026279 11 12 13 14 15 11 H 0.000000 12 H 2.505455 0.000000 13 H 1.746747 2.585409 0.000000 14 H 2.898504 4.221935 2.279729 0.000000 15 C 5.002803 4.313941 5.826226 5.825143 0.000000 16 C 3.330183 3.751632 4.279705 3.895028 2.244691 17 C 2.803661 2.703665 3.894490 4.281351 2.244608 18 H 5.651350 5.129753 6.680924 6.680931 1.104516 19 H 3.428217 4.484422 4.498388 3.758019 3.162220 20 H 2.338532 2.635119 3.755993 4.502250 3.162060 21 H 5.717827 4.652837 6.291213 6.288541 1.093585 22 O 4.024094 3.071333 4.899272 5.404771 1.420378 23 O 4.640939 4.541767 5.405389 4.898397 1.420682 16 17 18 19 20 16 C 0.000000 17 C 1.383409 0.000000 18 H 2.864049 2.863635 0.000000 19 H 1.081415 2.212084 3.564492 0.000000 20 H 2.212419 1.081391 3.563895 2.692353 0.000000 21 H 3.088999 3.089138 1.806943 4.046378 4.046420 22 O 2.259369 1.392778 2.074748 3.257488 2.109909 23 O 1.392924 2.259692 2.075169 2.109961 3.257825 21 22 23 21 H 0.000000 22 O 2.062514 0.000000 23 O 2.062597 2.288147 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 -0.814484 0.707366 1.466042 2 6 0 -0.812728 -0.704063 1.467459 3 6 0 -1.101505 -1.366159 0.288328 4 6 0 -2.083025 -0.780520 -0.705541 5 6 0 -2.082642 0.777133 -0.709005 6 6 0 -1.104198 1.366617 0.285591 7 1 0 -0.372011 1.248366 2.298677 8 1 0 -0.368579 -1.242316 2.300978 9 1 0 -0.961587 -2.445003 0.240700 10 1 0 -1.885182 -1.175757 -1.710975 11 1 0 -1.880859 1.167823 -1.715474 12 1 0 -0.966298 2.445639 0.235953 13 1 0 -3.088069 1.139011 -0.453357 14 1 0 -3.087638 -1.140700 -0.444359 15 6 0 2.587351 0.000056 0.207922 16 6 0 0.755668 -0.691558 -0.889914 17 6 0 0.755936 0.691851 -0.890077 18 1 0 3.495060 0.000528 -0.421379 19 1 0 0.450237 -1.345788 -1.694992 20 1 0 0.450740 1.346565 -1.694821 21 1 0 2.854755 -0.000313 1.268311 22 8 0 1.797187 1.143924 -0.083072 23 8 0 1.797462 -1.144223 -0.083691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533881 0.9990219 0.9274063 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 649.1395192680 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001328 0.000016 -0.000338 Ang= 0.16 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586402 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001960 -0.000004528 0.000010094 2 6 0.000000046 0.000002564 -0.000004507 3 6 0.000001674 -0.000001643 0.000003936 4 6 -0.000001395 0.000005640 0.000005231 5 6 -0.000004521 -0.000000223 -0.000004390 6 6 -0.000012969 -0.000001929 0.000001138 7 1 0.000000394 0.000000329 -0.000000548 8 1 0.000000662 -0.000000291 -0.000000313 9 1 0.000002178 0.000000737 0.000000305 10 1 -0.000006593 -0.000005700 -0.000008785 11 1 0.000001347 -0.000003986 -0.000004268 12 1 0.000005378 -0.000001027 0.000001981 13 1 -0.000002805 0.000001996 0.000002391 14 1 0.000002329 0.000002844 -0.000004858 15 6 0.000004804 0.000107382 -0.000010068 16 6 0.000006306 0.000001764 -0.000022151 17 6 -0.000015537 0.000048654 0.000016447 18 1 -0.000001634 0.000028629 -0.000002164 19 1 -0.000004708 0.000013797 0.000009063 20 1 -0.000006855 0.000005353 -0.000003695 21 1 0.000004066 -0.000012274 -0.000000437 22 8 0.000047241 -0.000102399 0.000023753 23 8 -0.000021368 -0.000085688 -0.000008157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107382 RMS 0.000023568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070957 RMS 0.000010432 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03647 0.00037 0.00186 0.00288 0.00445 Eigenvalues --- 0.00878 0.01144 0.01382 0.01440 0.01619 Eigenvalues --- 0.01881 0.01993 0.02399 0.02635 0.03163 Eigenvalues --- 0.03318 0.03681 0.03795 0.04007 0.04110 Eigenvalues --- 0.04544 0.04696 0.05222 0.05901 0.06192 Eigenvalues --- 0.06442 0.07336 0.07555 0.07934 0.08836 Eigenvalues --- 0.09473 0.09921 0.10080 0.11282 0.11718 Eigenvalues --- 0.11789 0.12474 0.13446 0.16299 0.17720 Eigenvalues --- 0.22616 0.23628 0.24968 0.25739 0.26959 Eigenvalues --- 0.28376 0.28990 0.30041 0.30380 0.31696 Eigenvalues --- 0.31807 0.32749 0.33947 0.35225 0.35320 Eigenvalues --- 0.35939 0.36047 0.36334 0.37478 0.39186 Eigenvalues --- 0.40800 0.41455 0.43381 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D89 D77 1 -0.57023 -0.54410 -0.17126 0.14886 0.14783 D17 D86 D11 D83 D14 1 0.12641 -0.12630 -0.12356 0.12035 -0.11968 RFO step: Lambda0=9.364296144D-11 Lambda=-4.11110379D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208195 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 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 -0.00001 2.66721 R2 2.61303 0.00000 0.00000 0.00006 0.00006 2.61308 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61310 0.00000 0.00000 -0.00003 -0.00003 2.61307 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 R8 4.34737 0.00000 0.00000 0.00146 0.00146 4.34883 R9 2.94355 0.00000 0.00000 -0.00002 -0.00002 2.94352 R10 2.07548 0.00000 0.00000 0.00008 0.00008 2.07556 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86221 0.00000 0.00000 0.00005 0.00005 2.86226 R13 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07551 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.34949 0.00000 0.00000 -0.00183 -0.00183 4.34766 R17 4.42509 0.00000 0.00000 -0.00540 -0.00540 4.41969 R18 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 R19 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06657 R20 2.68412 0.00007 0.00000 0.00051 0.00051 2.68463 R21 2.68470 -0.00007 0.00000 -0.00047 -0.00047 2.68423 R22 2.61426 -0.00001 0.00000 -0.00003 -0.00003 2.61423 R23 2.04358 0.00000 0.00000 -0.00004 -0.00004 2.04354 R24 2.63224 -0.00003 0.00000 -0.00025 -0.00025 2.63199 R25 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R26 2.63197 0.00001 0.00000 0.00019 0.00019 2.63216 A1 2.06904 -0.00001 0.00000 -0.00019 -0.00019 2.06885 A2 2.09023 0.00000 0.00000 0.00004 0.00004 2.09027 A3 2.09658 0.00000 0.00000 0.00018 0.00018 2.09675 A4 2.06882 0.00000 0.00000 0.00020 0.00019 2.06902 A5 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09024 A6 2.09679 0.00000 0.00000 -0.00019 -0.00018 2.09660 A7 2.10567 0.00000 0.00000 0.00061 0.00061 2.10628 A8 2.07698 0.00000 0.00000 -0.00008 -0.00008 2.07690 A9 1.69888 0.00000 0.00000 -0.00052 -0.00052 1.69836 A10 2.02377 0.00000 0.00000 -0.00010 -0.00010 2.02367 A11 1.64455 0.00000 0.00000 -0.00100 -0.00101 1.64354 A12 1.73594 0.00000 0.00000 0.00051 0.00051 1.73645 A13 1.96920 0.00000 0.00000 -0.00007 -0.00008 1.96913 A14 1.92285 0.00000 0.00000 -0.00014 -0.00014 1.92270 A15 1.88576 0.00000 0.00000 0.00035 0.00035 1.88611 A16 1.93669 0.00000 0.00000 -0.00008 -0.00008 1.93661 A17 1.90558 0.00000 0.00000 0.00005 0.00005 1.90564 A18 1.83833 0.00000 0.00000 -0.00009 -0.00009 1.83823 A19 1.96914 0.00000 0.00000 0.00009 0.00008 1.96922 A20 1.93670 0.00000 0.00000 -0.00006 -0.00005 1.93665 A21 1.90564 0.00000 0.00000 -0.00006 -0.00006 1.90558 A22 1.92263 0.00000 0.00000 0.00020 0.00020 1.92283 A23 1.88617 0.00000 0.00000 -0.00035 -0.00035 1.88582 A24 1.83815 0.00000 0.00000 0.00017 0.00017 1.83832 A25 2.10643 0.00000 0.00000 -0.00060 -0.00060 2.10583 A26 2.07694 0.00000 0.00000 0.00005 0.00005 2.07699 A27 1.69810 0.00000 0.00000 0.00056 0.00056 1.69867 A28 2.02365 0.00000 0.00000 0.00006 0.00006 2.02371 A29 1.64342 0.00000 0.00000 0.00090 0.00090 1.64432 A30 1.73642 0.00000 0.00000 -0.00031 -0.00031 1.73612 A31 1.77168 0.00000 0.00000 0.00236 0.00236 1.77404 A32 1.92998 0.00000 0.00000 0.00002 0.00002 1.92999 A33 1.91783 0.00003 0.00000 0.00021 0.00021 1.91804 A34 1.91805 -0.00003 0.00000 -0.00018 -0.00018 1.91787 A35 1.91235 -0.00002 0.00000 -0.00026 -0.00026 1.91209 A36 1.91210 0.00001 0.00000 0.00017 0.00017 1.91227 A37 1.87265 0.00000 0.00000 0.00004 0.00004 1.87269 A38 1.86863 0.00000 0.00000 -0.00042 -0.00042 1.86822 A39 1.54667 0.00000 0.00000 -0.00090 -0.00090 1.54577 A40 1.78447 0.00000 0.00000 0.00070 0.00071 1.78517 A41 2.22049 0.00001 0.00000 0.00055 0.00055 2.22104 A42 1.90170 -0.00001 0.00000 -0.00016 -0.00016 1.90154 A43 2.03257 0.00000 0.00000 0.00002 0.00002 2.03259 A44 1.86811 0.00000 0.00000 0.00046 0.00045 1.86856 A45 1.54533 0.00001 0.00000 0.00105 0.00105 1.54638 A46 1.78552 -0.00001 0.00000 -0.00082 -0.00082 1.78469 A47 2.22115 -0.00001 0.00000 -0.00041 -0.00041 2.22074 A48 1.90145 0.00002 0.00000 0.00022 0.00022 1.90166 A49 2.03272 -0.00001 0.00000 -0.00027 -0.00027 2.03244 A50 1.81609 0.00000 0.00000 -0.00093 -0.00093 1.81515 A51 1.84752 -0.00004 0.00000 -0.00024 -0.00024 1.84729 A52 1.84720 0.00003 0.00000 0.00030 0.00030 1.84750 D1 -0.00056 0.00000 0.00000 0.00092 0.00092 0.00036 D2 2.89250 0.00000 0.00000 0.00083 0.00083 2.89333 D3 -2.89348 0.00000 0.00000 0.00079 0.00079 -2.89269 D4 -0.00041 0.00000 0.00000 0.00069 0.00069 0.00028 D5 0.58054 0.00000 0.00000 0.00070 0.00070 0.58124 D6 -2.98684 0.00000 0.00000 -0.00057 -0.00057 -2.98742 D7 -1.15200 0.00000 0.00000 -0.00058 -0.00058 -1.15257 D8 -2.81066 0.00000 0.00000 0.00081 0.00081 -2.80985 D9 -0.09486 0.00000 0.00000 -0.00046 -0.00046 -0.09532 D10 1.73999 0.00000 0.00000 -0.00047 -0.00047 1.73952 D11 -0.58147 0.00000 0.00000 0.00073 0.00073 -0.58074 D12 2.98748 0.00000 0.00000 -0.00039 -0.00039 2.98709 D13 1.15272 0.00000 0.00000 -0.00065 -0.00065 1.15207 D14 2.80961 0.00000 0.00000 0.00080 0.00081 2.81041 D15 0.09537 0.00000 0.00000 -0.00031 -0.00031 0.09505 D16 -1.73940 0.00000 0.00000 -0.00057 -0.00057 -1.73997 D17 0.55312 0.00000 0.00000 -0.00416 -0.00416 0.54896 D18 2.72820 0.00000 0.00000 -0.00443 -0.00443 2.72378 D19 -1.55527 0.00000 0.00000 -0.00442 -0.00442 -1.55969 D20 -3.00343 0.00000 0.00000 -0.00308 -0.00307 -3.00650 D21 -0.82834 0.00000 0.00000 -0.00334 -0.00334 -0.83169 D22 1.17137 0.00000 0.00000 -0.00334 -0.00333 1.16803 D23 -1.21154 0.00000 0.00000 -0.00304 -0.00304 -1.21458 D24 0.96354 0.00000 0.00000 -0.00331 -0.00331 0.96024 D25 2.96325 0.00000 0.00000 -0.00330 -0.00330 2.95995 D26 -0.99504 0.00000 0.00000 -0.00202 -0.00202 -0.99706 D27 3.04147 -0.00001 0.00000 -0.00218 -0.00218 3.03929 D28 1.00302 -0.00001 0.00000 -0.00205 -0.00205 1.00097 D29 1.12830 0.00001 0.00000 -0.00168 -0.00168 1.12662 D30 -1.11837 0.00000 0.00000 -0.00184 -0.00184 -1.12021 D31 3.12636 0.00000 0.00000 -0.00171 -0.00171 3.12465 D32 -3.10924 0.00001 0.00000 -0.00193 -0.00193 -3.11117 D33 0.92727 0.00000 0.00000 -0.00209 -0.00208 0.92519 D34 -1.11119 0.00000 0.00000 -0.00195 -0.00195 -1.11314 D35 -0.00340 0.00000 0.00000 0.00541 0.00541 0.00201 D36 2.16378 0.00000 0.00000 0.00569 0.00569 2.16947 D37 -2.10095 0.00000 0.00000 0.00583 0.00583 -2.09512 D38 -2.17089 0.00000 0.00000 0.00571 0.00571 -2.16518 D39 -0.00372 0.00000 0.00000 0.00599 0.00599 0.00227 D40 2.01474 0.00000 0.00000 0.00614 0.00614 2.02087 D41 2.09365 0.00000 0.00000 0.00584 0.00584 2.09949 D42 -2.02236 0.00000 0.00000 0.00612 0.00612 -2.01624 D43 -0.00390 0.00000 0.00000 0.00626 0.00627 0.00236 D44 -0.62176 0.00000 0.00000 0.00306 0.00307 -0.61870 D45 1.57188 0.00000 0.00000 0.00281 0.00281 1.57468 D46 -2.65138 0.00000 0.00000 0.00277 0.00278 -2.64860 D47 -0.54791 0.00000 0.00000 -0.00413 -0.00413 -0.55204 D48 3.00710 0.00000 0.00000 -0.00290 -0.00290 3.00421 D49 1.21528 0.00000 0.00000 -0.00303 -0.00303 1.21225 D50 -2.72280 0.00000 0.00000 -0.00427 -0.00427 -2.72707 D51 0.83222 0.00000 0.00000 -0.00304 -0.00304 0.82918 D52 -0.95961 0.00000 0.00000 -0.00317 -0.00317 -0.96277 D53 1.56079 0.00000 0.00000 -0.00439 -0.00439 1.55639 D54 -1.16738 0.00000 0.00000 -0.00316 -0.00316 -1.17054 D55 -2.95921 0.00000 0.00000 -0.00329 -0.00329 -2.96250 D56 0.99799 0.00000 0.00000 -0.00205 -0.00205 0.99594 D57 -3.03843 0.00000 0.00000 -0.00200 -0.00200 -3.04043 D58 -1.00004 -0.00001 0.00000 -0.00211 -0.00211 -1.00215 D59 -1.12578 0.00000 0.00000 -0.00171 -0.00171 -1.12749 D60 1.12098 0.00000 0.00000 -0.00166 -0.00166 1.11932 D61 -3.12381 -0.00001 0.00000 -0.00177 -0.00177 -3.12558 D62 3.11206 0.00001 0.00000 -0.00193 -0.00193 3.11013 D63 -0.92436 0.00000 0.00000 -0.00188 -0.00188 -0.92624 D64 1.11403 -0.00001 0.00000 -0.00198 -0.00198 1.11205 D65 -0.33789 -0.00001 0.00000 -0.00543 -0.00544 -0.34332 D66 1.78409 -0.00001 0.00000 0.00080 0.00080 1.78488 D67 -2.37526 0.00000 0.00000 0.00078 0.00078 -2.37448 D68 -0.30068 0.00000 0.00000 0.00087 0.00087 -0.29982 D69 -1.78452 -0.00001 0.00000 -0.00022 -0.00022 -1.78474 D70 2.37485 0.00000 0.00000 -0.00024 -0.00024 2.37461 D71 0.30011 0.00001 0.00000 -0.00004 -0.00004 0.30007 D72 -0.00171 0.00000 0.00000 0.00241 0.00241 0.00069 D73 -1.77349 -0.00001 0.00000 0.00081 0.00081 -1.77268 D74 1.91684 -0.00001 0.00000 0.00177 0.00177 1.91861 D75 1.77200 0.00000 0.00000 0.00110 0.00110 1.77310 D76 0.00022 0.00000 0.00000 -0.00050 -0.00050 -0.00028 D77 -2.59264 0.00000 0.00000 0.00047 0.00047 -2.59217 D78 -1.91942 0.00000 0.00000 0.00187 0.00186 -1.91755 D79 2.59199 0.00000 0.00000 0.00027 0.00027 2.59226 D80 -0.00087 0.00000 0.00000 0.00123 0.00123 0.00037 D81 0.64580 0.00000 0.00000 0.00264 0.00264 0.64844 D82 -1.28290 0.00000 0.00000 0.00376 0.00376 -1.27914 D83 2.44346 0.00000 0.00000 0.00298 0.00298 2.44643 D84 -2.15947 0.00000 0.00000 -0.00054 -0.00054 -2.16001 D85 -0.18581 -0.00001 0.00000 -0.00074 -0.00074 -0.18656 D86 2.47242 0.00000 0.00000 0.00013 0.00013 2.47255 D87 2.16070 0.00000 0.00000 -0.00109 -0.00109 2.15960 D88 0.18724 0.00000 0.00000 -0.00130 -0.00130 0.18594 D89 -2.47215 0.00000 0.00000 -0.00038 -0.00038 -2.47253 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010039 0.001800 NO RMS Displacement 0.002082 0.001200 NO Predicted change in Energy=-2.055210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058844 -0.538433 0.071437 2 6 0 0.096833 0.871990 0.034256 3 6 0 0.457877 1.492358 -1.147634 4 6 0 1.466258 0.852856 -2.079477 5 6 0 1.425656 -0.703688 -2.037244 6 6 0 0.384775 -1.238498 -1.075634 7 1 0 -0.437041 -1.043354 0.896597 8 1 0 -0.369783 1.445568 0.831139 9 1 0 0.350340 2.572753 -1.231003 10 1 0 1.322361 1.221982 -3.103871 11 1 0 1.263587 -1.119877 -3.040645 12 1 0 0.219549 -2.314482 -1.102360 13 1 0 2.407540 -1.081976 -1.721018 14 1 0 2.467661 1.196038 -1.785177 15 6 0 -3.259677 0.217195 -1.363704 16 6 0 -1.361910 0.832711 -2.392313 17 6 0 -1.398132 -0.549736 -2.356260 18 1 0 -4.137287 0.223071 -2.034325 19 1 0 -1.002630 1.457370 -3.198622 20 1 0 -1.073265 -1.233246 -3.128733 21 1 0 -3.575270 0.252541 -0.317247 22 8 0 -2.487521 -0.953969 -1.588183 23 8 0 -2.427307 1.332670 -1.647440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411424 0.000000 3 C 2.401973 1.382777 0.000000 4 C 2.922830 2.518643 1.514638 0.000000 5 C 2.518337 2.922266 2.559418 1.557646 0.000000 6 C 1.382785 2.401858 2.732782 2.559506 1.514645 7 H 1.087076 2.167301 3.377809 4.009386 3.491767 8 H 2.167286 1.087081 2.145402 3.491997 4.008805 9 H 3.385380 2.134886 1.088929 2.218834 3.541382 10 H 3.844232 3.387072 2.155761 1.098337 2.203762 11 H 3.387409 3.844979 3.325122 2.203769 1.098315 12 H 2.134942 3.385345 3.814562 3.541338 2.218865 13 H 3.004115 3.498333 3.279809 2.181302 1.098725 14 H 3.501115 3.006022 2.129202 1.098723 2.181346 15 C 3.693668 3.694483 3.936106 4.821915 4.822242 16 C 3.157316 2.831557 2.301301 2.845490 3.202674 17 C 2.831364 3.157656 3.012589 3.201345 2.845918 18 H 4.756221 4.756878 4.849004 5.639006 5.639612 19 H 3.975330 3.464533 2.518106 2.777289 3.451890 20 H 3.464899 3.975632 3.701090 3.449919 2.777839 21 H 3.739452 3.740537 4.300344 5.374276 5.374200 22 O 3.067733 3.556026 3.854084 4.374741 3.946803 23 O 3.554787 3.067835 2.932506 3.946736 4.375388 6 7 8 9 10 6 C 0.000000 7 H 2.145497 0.000000 8 H 3.377772 2.490691 0.000000 9 H 3.814571 4.268826 2.457957 0.000000 10 H 3.323669 4.922498 4.289248 2.505403 0.000000 11 H 2.155841 4.289507 4.923425 4.212403 2.343450 12 H 1.088925 2.458192 4.268923 4.890677 4.210560 13 H 2.128990 3.865882 4.540430 4.222466 2.897950 14 H 3.281589 4.543576 3.867617 2.585633 1.746808 15 C 3.934978 3.829518 3.831151 4.312596 5.003284 16 C 3.012384 3.897683 3.427908 2.703366 2.804133 17 C 2.300685 3.427599 3.898494 3.751439 3.331515 18 H 4.848125 4.887326 4.888708 5.128852 5.652390 19 H 3.701307 4.831597 4.079168 2.635552 2.338797 20 H 2.518159 4.079721 4.832341 4.484825 3.430421 21 H 4.298872 3.605724 3.607943 4.650672 5.717682 22 O 2.931509 3.222823 4.011946 4.540793 4.641904 23 O 3.853008 4.009834 3.223275 3.070269 4.024109 11 12 13 14 15 11 H 0.000000 12 H 2.504804 0.000000 13 H 1.746849 2.586332 0.000000 14 H 2.896456 4.224216 2.279710 0.000000 15 C 5.005977 4.310765 5.825192 5.825647 0.000000 16 C 3.335591 3.750975 4.280819 3.894385 2.244641 17 C 2.806811 2.702496 3.894862 4.279979 2.244705 18 H 5.655584 5.127353 6.681023 6.680873 1.104521 19 H 3.435535 4.484964 4.501205 3.756200 3.162154 20 H 2.341258 2.635645 3.757732 4.499413 3.162199 21 H 5.719700 4.648297 6.288523 6.289835 1.093581 22 O 4.025914 3.068427 4.898536 5.405105 1.420647 23 O 4.645288 4.539237 5.404782 4.898811 1.420433 16 17 18 19 20 16 C 0.000000 17 C 1.383391 0.000000 18 H 2.864006 2.864235 0.000000 19 H 1.081395 2.212345 3.564429 0.000000 20 H 2.212195 1.081406 3.564662 2.692450 0.000000 21 H 3.088925 3.088876 1.806955 4.046284 4.046238 22 O 2.259612 1.392880 2.075137 3.257755 2.109836 23 O 1.392790 2.259442 2.074830 2.109839 3.257542 21 22 23 21 H 0.000000 22 O 2.062557 0.000000 23 O 2.062501 2.288199 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 -0.813010 0.705337 1.466928 2 6 0 -0.813848 -0.706087 1.466627 3 6 0 -1.103333 -1.366445 0.286713 4 6 0 -2.082559 -0.778292 -0.707935 5 6 0 -2.083011 0.779353 -0.706466 6 6 0 -1.102163 1.366337 0.287283 7 1 0 -0.369230 1.244543 2.300025 8 1 0 -0.370935 -1.246147 2.299639 9 1 0 -0.964955 -2.445447 0.237995 10 1 0 -1.881512 -1.170174 -1.714092 11 1 0 -1.884487 1.173273 -1.712304 12 1 0 -0.962885 2.445229 0.238804 13 1 0 -3.087833 1.139816 -0.446476 14 1 0 -3.087759 -1.139889 -0.451004 15 6 0 2.587135 0.000008 0.208075 16 6 0 0.755786 -0.691927 -0.890015 17 6 0 0.755613 0.691464 -0.890158 18 1 0 3.495138 -0.000315 -0.420811 19 1 0 0.450533 -1.346702 -1.694693 20 1 0 0.450347 1.345749 -1.695244 21 1 0 2.854029 0.000363 1.268588 22 8 0 1.797260 1.144175 -0.083845 23 8 0 1.797227 -1.144024 -0.083248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533347 0.9991071 0.9274867 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 649.1490920931 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000554 -0.000014 0.000174 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586476 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003696 0.000002705 -0.000000838 2 6 0.000002298 0.000004705 0.000005039 3 6 -0.000002027 -0.000004605 -0.000007389 4 6 -0.000007595 0.000002053 -0.000001407 5 6 0.000003209 -0.000010015 0.000004299 6 6 -0.000001659 0.000004065 -0.000010264 7 1 0.000002015 -0.000000389 0.000000950 8 1 0.000000767 0.000000090 0.000000027 9 1 0.000000298 -0.000000427 -0.000003611 10 1 0.000004355 0.000008416 0.000005886 11 1 -0.000004180 0.000000812 0.000002087 12 1 -0.000000046 0.000000071 0.000001530 13 1 0.000000751 -0.000004625 -0.000006667 14 1 -0.000001943 0.000000090 -0.000001046 15 6 -0.000005424 -0.000073341 0.000001488 16 6 -0.000004775 -0.000003129 0.000012486 17 6 0.000001548 -0.000034487 -0.000012835 18 1 0.000002809 -0.000020824 0.000002333 19 1 -0.000002705 -0.000005792 -0.000003633 20 1 0.000004537 0.000000750 -0.000001290 21 1 -0.000005356 0.000007352 0.000001386 22 8 -0.000019468 0.000070813 -0.000004310 23 8 0.000028896 0.000055712 0.000015780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073341 RMS 0.000016095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050297 RMS 0.000007141 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03641 0.00049 0.00215 0.00284 0.00444 Eigenvalues --- 0.00878 0.01148 0.01382 0.01440 0.01618 Eigenvalues --- 0.01884 0.01993 0.02397 0.02635 0.03161 Eigenvalues --- 0.03317 0.03681 0.03795 0.04007 0.04111 Eigenvalues --- 0.04544 0.04696 0.05222 0.05901 0.06194 Eigenvalues --- 0.06444 0.07337 0.07556 0.07935 0.08837 Eigenvalues --- 0.09473 0.09934 0.10101 0.11311 0.11718 Eigenvalues --- 0.11789 0.12481 0.13449 0.16304 0.17723 Eigenvalues --- 0.22625 0.23688 0.24971 0.25755 0.26962 Eigenvalues --- 0.28375 0.28997 0.30041 0.30380 0.31696 Eigenvalues --- 0.31806 0.32750 0.33951 0.35225 0.35320 Eigenvalues --- 0.35939 0.36047 0.36339 0.37497 0.39189 Eigenvalues --- 0.40800 0.41455 0.43380 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D89 1 -0.57032 -0.54395 -0.17101 0.14854 0.14785 D86 D17 D11 D83 R22 1 -0.12587 0.12574 -0.12355 0.12117 0.11962 RFO step: Lambda0=8.011568943D-10 Lambda=-1.38034812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079791 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00000 0.00000 0.00002 0.00002 2.66722 R2 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34883 0.00000 0.00000 -0.00045 -0.00045 4.34838 R9 2.94352 0.00001 0.00000 0.00002 0.00002 2.94355 R10 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86226 -0.00001 0.00000 -0.00003 -0.00003 2.86224 R13 2.07551 0.00000 0.00000 0.00001 0.00001 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 4.34766 0.00000 0.00000 0.00058 0.00058 4.34825 R17 4.41969 0.00000 0.00000 0.00229 0.00229 4.42198 R18 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R20 2.68463 -0.00005 0.00000 -0.00025 -0.00025 2.68439 R21 2.68423 0.00005 0.00000 0.00018 0.00018 2.68441 R22 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R23 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R24 2.63199 0.00001 0.00000 0.00013 0.00013 2.63212 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R26 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 2.06885 0.00000 0.00000 0.00008 0.00008 2.06893 A2 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 A3 2.09675 0.00000 0.00000 -0.00007 -0.00007 2.09668 A4 2.06902 0.00000 0.00000 -0.00008 -0.00008 2.06894 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09660 0.00000 0.00000 0.00007 0.00007 2.09668 A7 2.10628 0.00000 0.00000 -0.00020 -0.00020 2.10608 A8 2.07690 0.00000 0.00000 0.00005 0.00005 2.07695 A9 1.69836 0.00000 0.00000 0.00011 0.00011 1.69847 A10 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A11 1.64354 0.00000 0.00000 0.00037 0.00037 1.64391 A12 1.73645 0.00000 0.00000 -0.00016 -0.00016 1.73629 A13 1.96913 0.00000 0.00000 0.00005 0.00005 1.96917 A14 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A15 1.88611 0.00000 0.00000 -0.00014 -0.00014 1.88597 A16 1.93661 0.00000 0.00000 0.00005 0.00005 1.93666 A17 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A18 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A19 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96918 A20 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A21 1.90558 0.00000 0.00000 0.00005 0.00005 1.90562 A22 1.92283 0.00000 0.00000 -0.00009 -0.00009 1.92274 A23 1.88582 0.00000 0.00000 0.00015 0.00015 1.88597 A24 1.83832 0.00000 0.00000 -0.00007 -0.00007 1.83825 A25 2.10583 0.00000 0.00000 0.00023 0.00023 2.10606 A26 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A27 1.69867 0.00000 0.00000 -0.00015 -0.00015 1.69851 A28 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02369 A29 1.64432 0.00000 0.00000 -0.00036 -0.00036 1.64396 A30 1.73612 0.00000 0.00000 0.00013 0.00013 1.73624 A31 1.77404 0.00000 0.00000 -0.00090 -0.00090 1.77315 A32 1.92999 0.00000 0.00000 0.00005 0.00005 1.93005 A33 1.91804 -0.00002 0.00000 -0.00010 -0.00010 1.91794 A34 1.91787 0.00002 0.00000 0.00008 0.00008 1.91796 A35 1.91209 0.00001 0.00000 0.00013 0.00013 1.91221 A36 1.91227 0.00000 0.00000 -0.00008 -0.00008 1.91219 A37 1.87269 0.00000 0.00000 -0.00008 -0.00009 1.87261 A38 1.86822 0.00000 0.00000 0.00016 0.00016 1.86838 A39 1.54577 0.00000 0.00000 0.00029 0.00029 1.54606 A40 1.78517 0.00000 0.00000 -0.00032 -0.00032 1.78485 A41 2.22104 0.00000 0.00000 -0.00016 -0.00016 2.22088 A42 1.90154 0.00001 0.00000 0.00001 0.00001 1.90155 A43 2.03259 0.00000 0.00000 0.00005 0.00006 2.03264 A44 1.86856 0.00000 0.00000 -0.00018 -0.00018 1.86838 A45 1.54638 0.00000 0.00000 -0.00032 -0.00032 1.54606 A46 1.78469 0.00001 0.00000 0.00015 0.00015 1.78484 A47 2.22074 0.00000 0.00000 0.00014 0.00014 2.22088 A48 1.90166 -0.00001 0.00000 -0.00010 -0.00010 1.90156 A49 2.03244 0.00001 0.00000 0.00019 0.00019 2.03263 A50 1.81515 0.00000 0.00000 0.00023 0.00023 1.81538 A51 1.84729 0.00003 0.00000 -0.00006 -0.00006 1.84723 A52 1.84750 -0.00002 0.00000 -0.00028 -0.00028 1.84722 D1 0.00036 0.00000 0.00000 -0.00035 -0.00035 0.00001 D2 2.89333 0.00000 0.00000 -0.00033 -0.00033 2.89300 D3 -2.89269 0.00000 0.00000 -0.00029 -0.00029 -2.89298 D4 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00001 D5 0.58124 0.00000 0.00000 -0.00027 -0.00027 0.58097 D6 -2.98742 0.00000 0.00000 0.00016 0.00016 -2.98725 D7 -1.15257 0.00000 0.00000 0.00021 0.00021 -1.15237 D8 -2.80985 0.00000 0.00000 -0.00032 -0.00032 -2.81017 D9 -0.09532 0.00000 0.00000 0.00011 0.00011 -0.09521 D10 1.73952 0.00000 0.00000 0.00016 0.00016 1.73968 D11 -0.58074 0.00000 0.00000 -0.00021 -0.00021 -0.58095 D12 2.98709 0.00000 0.00000 0.00015 0.00015 2.98724 D13 1.15207 0.00000 0.00000 0.00025 0.00025 1.15232 D14 2.81041 0.00000 0.00000 -0.00022 -0.00022 2.81020 D15 0.09505 0.00000 0.00000 0.00014 0.00014 0.09519 D16 -1.73997 0.00000 0.00000 0.00025 0.00025 -1.73972 D17 0.54896 0.00000 0.00000 0.00145 0.00145 0.55041 D18 2.72378 0.00000 0.00000 0.00158 0.00158 2.72536 D19 -1.55969 0.00000 0.00000 0.00154 0.00154 -1.55816 D20 -3.00650 0.00000 0.00000 0.00112 0.00112 -3.00539 D21 -0.83169 0.00000 0.00000 0.00125 0.00125 -0.83044 D22 1.16803 0.00000 0.00000 0.00120 0.00120 1.16923 D23 -1.21458 0.00000 0.00000 0.00113 0.00113 -1.21345 D24 0.96024 0.00000 0.00000 0.00126 0.00126 0.96150 D25 2.95995 0.00000 0.00000 0.00121 0.00121 2.96117 D26 -0.99706 0.00000 0.00000 0.00052 0.00052 -0.99654 D27 3.03929 0.00000 0.00000 0.00054 0.00054 3.03984 D28 1.00097 0.00000 0.00000 0.00045 0.00045 1.00142 D29 1.12662 0.00000 0.00000 0.00041 0.00041 1.12703 D30 -1.12021 0.00000 0.00000 0.00043 0.00043 -1.11978 D31 3.12465 0.00000 0.00000 0.00034 0.00034 3.12499 D32 -3.11117 0.00000 0.00000 0.00048 0.00048 -3.11069 D33 0.92519 0.00000 0.00000 0.00051 0.00051 0.92569 D34 -1.11314 0.00000 0.00000 0.00041 0.00041 -1.11273 D35 0.00201 0.00000 0.00000 -0.00193 -0.00193 0.00008 D36 2.16947 0.00000 0.00000 -0.00207 -0.00207 2.16740 D37 -2.09512 0.00000 0.00000 -0.00212 -0.00212 -2.09724 D38 -2.16518 0.00000 0.00000 -0.00206 -0.00206 -2.16724 D39 0.00227 0.00000 0.00000 -0.00220 -0.00220 0.00008 D40 2.02087 0.00000 0.00000 -0.00224 -0.00224 2.01863 D41 2.09949 0.00000 0.00000 -0.00209 -0.00209 2.09740 D42 -2.01624 0.00000 0.00000 -0.00223 -0.00223 -2.01847 D43 0.00236 0.00000 0.00000 -0.00227 -0.00227 0.00009 D44 -0.61870 0.00000 0.00000 -0.00108 -0.00108 -0.61978 D45 1.57468 0.00000 0.00000 -0.00095 -0.00095 1.57373 D46 -2.64860 0.00000 0.00000 -0.00094 -0.00094 -2.64954 D47 -0.55204 0.00000 0.00000 0.00150 0.00150 -0.55054 D48 3.00421 0.00000 0.00000 0.00110 0.00110 3.00530 D49 1.21225 0.00000 0.00000 0.00114 0.00114 1.21339 D50 -2.72707 0.00000 0.00000 0.00159 0.00159 -2.72548 D51 0.82918 0.00000 0.00000 0.00118 0.00118 0.83036 D52 -0.96277 0.00000 0.00000 0.00122 0.00122 -0.96155 D53 1.55639 0.00000 0.00000 0.00163 0.00163 1.55803 D54 -1.17054 0.00000 0.00000 0.00122 0.00122 -1.16932 D55 -2.96250 0.00000 0.00000 0.00127 0.00127 -2.96123 D56 0.99594 0.00000 0.00000 0.00054 0.00054 0.99648 D57 -3.04043 0.00000 0.00000 0.00053 0.00053 -3.03990 D58 -1.00215 0.00000 0.00000 0.00066 0.00066 -1.00149 D59 -1.12749 -0.00001 0.00000 0.00040 0.00040 -1.12709 D60 1.11932 0.00000 0.00000 0.00039 0.00039 1.11971 D61 -3.12558 0.00000 0.00000 0.00052 0.00052 -3.12506 D62 3.11013 -0.00001 0.00000 0.00049 0.00049 3.11062 D63 -0.92624 0.00000 0.00000 0.00047 0.00047 -0.92576 D64 1.11205 0.00000 0.00000 0.00061 0.00061 1.11265 D65 -0.34332 0.00000 0.00000 0.00178 0.00178 -0.34155 D66 1.78488 0.00001 0.00000 -0.00155 -0.00155 1.78333 D67 -2.37448 0.00000 0.00000 -0.00147 -0.00147 -2.37595 D68 -0.29982 0.00000 0.00000 -0.00154 -0.00154 -0.30136 D69 -1.78474 0.00001 0.00000 0.00144 0.00144 -1.78330 D70 2.37461 0.00001 0.00000 0.00137 0.00137 2.37599 D71 0.30007 0.00000 0.00000 0.00132 0.00132 0.30138 D72 0.00069 0.00000 0.00000 -0.00065 -0.00065 0.00004 D73 -1.77268 0.00000 0.00000 -0.00014 -0.00014 -1.77282 D74 1.91861 0.00000 0.00000 -0.00062 -0.00062 1.91800 D75 1.77310 0.00000 0.00000 -0.00021 -0.00021 1.77289 D76 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00003 D77 -2.59217 0.00000 0.00000 -0.00017 -0.00017 -2.59234 D78 -1.91755 0.00000 0.00000 -0.00036 -0.00036 -1.91791 D79 2.59226 0.00000 0.00000 0.00015 0.00015 2.59241 D80 0.00037 0.00000 0.00000 -0.00033 -0.00033 0.00004 D81 0.64844 0.00000 0.00000 -0.00085 -0.00085 0.64760 D82 -1.27914 0.00000 0.00000 -0.00124 -0.00124 -1.28038 D83 2.44643 0.00000 0.00000 -0.00106 -0.00106 2.44537 D84 -2.16001 0.00000 0.00000 -0.00064 -0.00064 -2.16065 D85 -0.18656 0.00000 0.00000 -0.00060 -0.00060 -0.18716 D86 2.47255 0.00000 0.00000 -0.00081 -0.00081 2.47174 D87 2.15960 0.00000 0.00000 0.00099 0.00099 2.16059 D88 0.18594 0.00001 0.00000 0.00116 0.00116 0.18710 D89 -2.47253 0.00000 0.00000 0.00074 0.00074 -2.47179 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004079 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-6.861701D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059468 -0.538449 0.071585 2 6 0 0.096804 0.871997 0.034288 3 6 0 0.457605 1.492334 -1.147686 4 6 0 1.466521 0.853030 -2.079078 5 6 0 1.425366 -0.703538 -2.037872 6 6 0 0.385329 -1.238539 -1.075476 7 1 0 -0.435977 -1.043514 0.896922 8 1 0 -0.370084 1.445428 0.831112 9 1 0 0.349741 2.572680 -1.231229 10 1 0 1.323729 1.222898 -3.103343 11 1 0 1.261891 -1.118988 -3.041359 12 1 0 0.220398 -2.314576 -1.102000 13 1 0 2.407491 -1.082475 -1.723176 14 1 0 2.467750 1.195681 -1.783570 15 6 0 -3.259916 0.217496 -1.363984 16 6 0 -1.361860 0.832355 -2.392222 17 6 0 -1.398393 -0.550082 -2.355685 18 1 0 -4.136713 0.222924 -2.035680 19 1 0 -1.002626 1.456520 -3.198944 20 1 0 -1.073701 -1.234048 -3.127825 21 1 0 -3.576728 0.253509 -0.317930 22 8 0 -2.487544 -0.953652 -1.586964 23 8 0 -2.427095 1.332852 -1.647350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922561 2.518491 1.514632 0.000000 5 C 2.518480 2.922539 2.559462 1.557658 0.000000 6 C 1.382773 2.401912 2.732783 2.559463 1.514631 7 H 1.087078 2.167297 3.377786 4.009109 3.491876 8 H 2.167295 1.087078 2.145440 3.491885 4.009086 9 H 3.385367 2.134908 1.088927 2.218837 3.541363 10 H 3.844590 3.387212 2.155774 1.098322 2.203796 11 H 3.387221 3.844613 3.324436 2.203795 1.098321 12 H 2.134907 3.385361 3.814566 3.541360 2.218839 13 H 3.005054 3.499702 3.280683 2.181346 1.098724 14 H 3.499805 3.005123 2.129093 1.098724 2.181345 15 C 3.694674 3.694740 3.935983 4.822288 4.822271 16 C 3.157471 2.831471 2.301064 2.845738 3.202056 17 C 2.831454 3.157513 3.012549 3.202025 2.845729 18 H 4.756909 4.756967 4.848473 5.638718 5.638711 19 H 3.975463 3.464708 2.518177 2.777586 3.450955 20 H 3.464701 3.975483 3.701217 3.450868 2.777549 21 H 3.741770 3.741848 4.301050 5.375447 5.375415 22 O 3.067645 3.555321 3.853532 4.375031 3.946738 23 O 3.555207 3.067631 2.931995 3.946753 4.375026 6 7 8 9 10 6 C 0.000000 7 H 2.145445 0.000000 8 H 3.377781 2.490684 0.000000 9 H 3.814566 4.268869 2.458068 0.000000 10 H 3.324381 4.922938 4.289343 2.505070 0.000000 11 H 2.155771 4.289348 4.922967 4.211532 2.343523 12 H 1.088927 2.458072 4.268867 4.890675 4.211465 13 H 2.129087 3.866749 4.541983 4.223328 2.897265 14 H 3.280747 4.542099 3.866813 2.585956 1.746804 15 C 3.935871 3.830989 3.831109 4.312093 5.004599 16 C 3.012489 3.898027 3.427735 2.703002 2.805461 17 C 2.300993 3.427707 3.898096 3.751269 3.333527 18 H 4.848373 4.888708 4.888815 5.128038 5.652989 19 H 3.701199 4.831913 4.079410 2.635643 2.340010 20 H 2.518119 4.079410 4.831962 4.484913 3.432908 21 H 4.300928 3.608663 3.608814 4.650789 5.719505 22 O 2.931924 3.222839 4.010775 4.540017 4.643553 23 O 3.853416 4.010609 3.222847 3.069389 4.025008 11 12 13 14 15 11 H 0.000000 12 H 2.505045 0.000000 13 H 1.746808 2.585983 0.000000 14 H 2.897209 4.223391 2.279753 0.000000 15 C 5.004649 4.311915 5.825671 5.825724 0.000000 16 C 3.333645 3.751185 4.280444 3.894661 2.244536 17 C 2.805515 2.702897 3.894645 4.280428 2.244530 18 H 5.653056 5.127873 6.680444 6.680475 1.104527 19 H 3.433091 4.484878 4.500365 3.756971 3.161901 20 H 2.340023 2.635565 3.756955 4.500276 3.161906 21 H 5.719532 4.650591 6.290505 6.290589 1.093571 22 O 4.025029 3.069243 4.898624 5.404926 1.420516 23 O 4.643640 4.539863 5.404884 4.898661 1.420530 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863274 2.863274 0.000000 19 H 1.081403 2.212277 3.563348 0.000000 20 H 2.212276 1.081404 3.563367 2.692446 0.000000 21 H 3.089238 3.089231 1.806982 4.046417 4.046416 22 O 2.259518 1.392857 2.074954 3.257667 2.109935 23 O 1.392859 2.259514 2.074978 2.109941 3.257676 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062522 2.288099 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 -0.813577 0.705631 1.466792 2 6 0 -0.813651 -0.705802 1.466717 3 6 0 -1.102897 -1.366405 0.286887 4 6 0 -2.082764 -0.778744 -0.707411 5 6 0 -2.082735 0.778914 -0.707285 6 6 0 -1.102768 1.366378 0.287029 7 1 0 -0.370250 1.245190 2.299904 8 1 0 -0.370388 -1.245494 2.299776 9 1 0 -0.964107 -2.445354 0.238240 10 1 0 -1.882827 -1.171599 -1.713394 11 1 0 -1.882861 1.171924 -1.713218 12 1 0 -0.963880 2.445321 0.238495 13 1 0 -3.087757 1.139959 -0.448884 14 1 0 -3.087822 -1.139793 -0.449155 15 6 0 2.587450 -0.000023 0.207554 16 6 0 0.755779 -0.691677 -0.889958 17 6 0 0.755789 0.691724 -0.889906 18 1 0 3.494651 -0.000016 -0.422498 19 1 0 0.450589 -1.346168 -1.694902 20 1 0 0.450584 1.346278 -1.694793 21 1 0 2.855648 -0.000059 1.267727 22 8 0 1.797189 1.144039 -0.083092 23 8 0 1.797144 -1.144060 -0.083134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990705 0.9274451 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 649.1477222192 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000014 -0.000036 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000001376 0.000000899 0.000000485 2 6 0.000000794 0.000000155 0.000000570 3 6 -0.000000281 -0.000001152 -0.000002834 4 6 -0.000000347 0.000001512 -0.000000691 5 6 -0.000000662 -0.000001298 -0.000000982 6 6 -0.000000540 -0.000001385 -0.000001448 7 1 0.000001410 -0.000000041 -0.000000016 8 1 0.000001380 0.000000089 -0.000000006 9 1 -0.000000137 -0.000000098 -0.000000691 10 1 -0.000001242 0.000000651 -0.000000010 11 1 -0.000000743 -0.000000285 -0.000000559 12 1 0.000000580 -0.000000101 -0.000000582 13 1 -0.000000180 -0.000000188 -0.000001704 14 1 -0.000000217 -0.000000101 -0.000001570 15 6 0.000001362 0.000004816 0.000001399 16 6 -0.000001895 0.000000429 0.000000959 17 6 0.000001937 0.000000693 -0.000000703 18 1 -0.000000432 0.000001553 0.000001853 19 1 -0.000000053 0.000000611 0.000000842 20 1 -0.000001698 0.000000306 0.000000127 21 1 0.000000445 -0.000000560 0.000001639 22 8 0.000001254 -0.000003248 0.000003353 23 8 -0.000002110 -0.000003258 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004816 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003759 RMS 0.000000532 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03635 0.00041 0.00212 0.00274 0.00444 Eigenvalues --- 0.00876 0.01152 0.01382 0.01440 0.01616 Eigenvalues --- 0.01885 0.01992 0.02392 0.02633 0.03160 Eigenvalues --- 0.03316 0.03682 0.03796 0.04007 0.04112 Eigenvalues --- 0.04545 0.04697 0.05222 0.05901 0.06195 Eigenvalues --- 0.06445 0.07337 0.07556 0.07937 0.08839 Eigenvalues --- 0.09474 0.09948 0.10123 0.11348 0.11719 Eigenvalues --- 0.11789 0.12490 0.13452 0.16311 0.17727 Eigenvalues --- 0.22635 0.23742 0.24978 0.25768 0.26967 Eigenvalues --- 0.28377 0.29003 0.30041 0.30381 0.31696 Eigenvalues --- 0.31807 0.32752 0.33956 0.35225 0.35320 Eigenvalues --- 0.35939 0.36048 0.36343 0.37515 0.39191 Eigenvalues --- 0.40800 0.41456 0.43380 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D89 1 -0.57025 -0.54415 -0.17075 0.14885 0.14813 D86 D17 D11 D83 R22 1 -0.12668 0.12597 -0.12358 0.12087 0.11968 RFO step: Lambda0=2.740240673D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 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 4.34838 0.00000 0.00000 -0.00005 -0.00005 4.34833 R9 2.94355 0.00000 0.00000 0.00001 0.00001 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 2.07553 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 4.34825 0.00000 0.00000 0.00007 0.00007 4.34832 R17 4.42198 0.00000 0.00000 0.00005 0.00005 4.42202 R18 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.68439 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.68441 0.00000 0.00000 -0.00003 -0.00003 2.68439 R22 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R23 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R24 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R26 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10606 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A11 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A12 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88597 A16 1.93666 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 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00001 0.00001 1.88597 A24 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A25 2.10606 0.00000 0.00000 0.00001 0.00001 2.10608 A26 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A27 1.69851 0.00000 0.00000 -0.00003 -0.00003 1.69848 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64393 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77315 0.00000 0.00000 -0.00005 -0.00005 1.77310 A32 1.93005 0.00000 0.00000 0.00000 0.00000 1.93004 A33 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A34 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A36 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A37 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A38 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A39 1.54606 0.00000 0.00000 0.00000 0.00000 1.54606 A40 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78482 A41 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A42 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A43 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A44 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A45 1.54606 0.00000 0.00000 -0.00002 -0.00002 1.54604 A46 1.78484 0.00000 0.00000 0.00001 0.00001 1.78485 A47 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A48 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A49 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A50 1.81538 0.00000 0.00000 0.00005 0.00005 1.81543 A51 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A52 1.84722 0.00000 0.00000 0.00000 0.00000 1.84722 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89297 D3 -2.89298 0.00000 0.00000 -0.00002 -0.00002 -2.89299 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.58097 0.00000 0.00000 -0.00002 -0.00002 0.58096 D6 -2.98725 0.00000 0.00000 0.00002 0.00002 -2.98723 D7 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D8 -2.81017 0.00000 0.00000 -0.00003 -0.00003 -2.81019 D9 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D10 1.73968 0.00000 0.00000 0.00001 0.00001 1.73969 D11 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15232 0.00000 0.00000 0.00002 0.00002 1.15235 D14 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D15 0.09519 0.00000 0.00000 0.00000 0.00000 0.09520 D16 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D17 0.55041 0.00000 0.00000 0.00011 0.00011 0.55052 D18 2.72536 0.00000 0.00000 0.00011 0.00011 2.72547 D19 -1.55816 0.00000 0.00000 0.00011 0.00011 -1.55804 D20 -3.00539 0.00000 0.00000 0.00008 0.00008 -3.00530 D21 -0.83044 0.00000 0.00000 0.00009 0.00009 -0.83035 D22 1.16923 0.00000 0.00000 0.00009 0.00009 1.16932 D23 -1.21345 0.00000 0.00000 0.00006 0.00006 -1.21339 D24 0.96150 0.00000 0.00000 0.00007 0.00007 0.96156 D25 2.96117 0.00000 0.00000 0.00007 0.00007 2.96124 D26 -0.99654 0.00000 0.00000 0.00008 0.00008 -0.99647 D27 3.03984 0.00000 0.00000 0.00007 0.00007 3.03991 D28 1.00142 0.00000 0.00000 0.00007 0.00007 1.00149 D29 1.12703 0.00000 0.00000 0.00007 0.00007 1.12710 D30 -1.11978 0.00000 0.00000 0.00006 0.00006 -1.11971 D31 3.12499 0.00000 0.00000 0.00006 0.00006 3.12505 D32 -3.11069 0.00000 0.00000 0.00008 0.00008 -3.11061 D33 0.92569 0.00000 0.00000 0.00007 0.00007 0.92576 D34 -1.11273 0.00000 0.00000 0.00007 0.00007 -1.11266 D35 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D36 2.16740 0.00000 0.00000 -0.00014 -0.00014 2.16726 D37 -2.09724 0.00000 0.00000 -0.00014 -0.00014 -2.09738 D38 -2.16724 0.00000 0.00000 -0.00014 -0.00014 -2.16738 D39 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D40 2.01863 0.00000 0.00000 -0.00014 -0.00014 2.01849 D41 2.09740 0.00000 0.00000 -0.00015 -0.00015 2.09726 D42 -2.01847 0.00000 0.00000 -0.00015 -0.00015 -2.01861 D43 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D44 -0.61978 0.00000 0.00000 -0.00007 -0.00007 -0.61984 D45 1.57373 0.00000 0.00000 -0.00007 -0.00007 1.57366 D46 -2.64954 0.00000 0.00000 -0.00006 -0.00006 -2.64961 D47 -0.55054 0.00000 0.00000 0.00011 0.00011 -0.55043 D48 3.00530 0.00000 0.00000 0.00007 0.00007 3.00537 D49 1.21339 0.00000 0.00000 0.00006 0.00006 1.21346 D50 -2.72548 0.00000 0.00000 0.00010 0.00010 -2.72538 D51 0.83036 0.00000 0.00000 0.00006 0.00006 0.83042 D52 -0.96155 0.00000 0.00000 0.00006 0.00006 -0.96149 D53 1.55803 0.00000 0.00000 0.00011 0.00011 1.55813 D54 -1.16932 0.00000 0.00000 0.00007 0.00007 -1.16925 D55 -2.96123 0.00000 0.00000 0.00006 0.00006 -2.96116 D56 0.99648 0.00000 0.00000 0.00008 0.00008 0.99655 D57 -3.03990 0.00000 0.00000 0.00008 0.00008 -3.03983 D58 -1.00149 0.00000 0.00000 0.00008 0.00008 -1.00141 D59 -1.12709 0.00000 0.00000 0.00007 0.00007 -1.12702 D60 1.11971 0.00000 0.00000 0.00008 0.00008 1.11979 D61 -3.12506 0.00000 0.00000 0.00008 0.00008 -3.12498 D62 3.11062 0.00000 0.00000 0.00008 0.00008 3.11070 D63 -0.92576 0.00000 0.00000 0.00008 0.00008 -0.92568 D64 1.11265 0.00000 0.00000 0.00008 0.00008 1.11274 D65 -0.34155 0.00000 0.00000 0.00013 0.00013 -0.34141 D66 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78324 D67 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D68 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D69 -1.78330 0.00000 0.00000 0.00004 0.00004 -1.78326 D70 2.37599 0.00000 0.00000 0.00004 0.00004 2.37602 D71 0.30138 0.00000 0.00000 0.00005 0.00005 0.30143 D72 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D73 -1.77282 0.00000 0.00000 -0.00006 -0.00006 -1.77289 D74 1.91800 0.00000 0.00000 -0.00008 -0.00008 1.91791 D75 1.77289 0.00000 0.00000 -0.00008 -0.00008 1.77281 D76 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D77 -2.59234 0.00000 0.00000 -0.00008 -0.00008 -2.59242 D78 -1.91791 0.00000 0.00000 -0.00006 -0.00006 -1.91798 D79 2.59241 0.00000 0.00000 -0.00004 -0.00004 2.59237 D80 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D81 0.64760 0.00000 0.00000 -0.00006 -0.00006 0.64753 D82 -1.28038 0.00000 0.00000 -0.00007 -0.00007 -1.28045 D83 2.44537 0.00000 0.00000 -0.00009 -0.00009 2.44528 D84 -2.16065 0.00000 0.00000 0.00001 0.00001 -2.16063 D85 -0.18716 0.00000 0.00000 0.00001 0.00001 -0.18715 D86 2.47174 0.00000 0.00000 0.00002 0.00002 2.47176 D87 2.16059 0.00000 0.00000 0.00008 0.00008 2.16067 D88 0.18710 0.00000 0.00000 0.00008 0.00008 0.18718 D89 -2.47179 0.00000 0.00000 0.00006 0.00006 -2.47172 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.438351D-10 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(3,16) 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(6,17) 2.301 -DE/DX = 0.0 ! ! R17 R(10,19) 2.34 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R21 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R24 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R26 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7622 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1311 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6694 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3152 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1894 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.482 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1651 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0583 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9625 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1842 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3236 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8255 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9625 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1842 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1649 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0579 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.324 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6685 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0003 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3175 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1918 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4795 -DE/DX = 0.0 ! ! A31 A(4,10,19) 101.5938 -DE/DX = 0.0 ! ! A32 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A33 A(18,15,22) 109.8899 -DE/DX = 0.0 ! ! A34 A(18,15,23) 109.8909 -DE/DX = 0.0 ! ! A35 A(21,15,22) 109.5617 -DE/DX = 0.0 ! ! A36 A(21,15,23) 109.5605 -DE/DX = 0.0 ! ! A37 A(22,15,23) 107.2924 -DE/DX = 0.0 ! ! A38 A(3,16,17) 107.0503 -DE/DX = 0.0 ! ! A39 A(3,16,19) 88.5825 -DE/DX = 0.0 ! ! A40 A(3,16,23) 102.2642 -DE/DX = 0.0 ! ! A41 A(17,16,19) 127.2471 -DE/DX = 0.0 ! ! A42 A(17,16,23) 108.951 -DE/DX = 0.0 ! ! A43 A(19,16,23) 116.4617 -DE/DX = 0.0 ! ! A44 A(6,17,16) 107.0505 -DE/DX = 0.0 ! ! A45 A(6,17,20) 88.5828 -DE/DX = 0.0 ! ! A46 A(6,17,22) 102.2639 -DE/DX = 0.0 ! ! A47 A(16,17,20) 127.2469 -DE/DX = 0.0 ! ! A48 A(16,17,22) 108.9514 -DE/DX = 0.0 ! ! A49 A(20,17,22) 116.4613 -DE/DX = 0.0 ! ! A50 A(10,19,16) 104.0136 -DE/DX = 0.0 ! ! A51 A(15,22,17) 105.8383 -DE/DX = 0.0 ! ! A52 A(15,23,16) 105.8378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7566 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7554 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2873 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.157 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0258 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0107 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4551 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6762 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2857 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1561 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.0233 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0123 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4542 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6787 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5363 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1515 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2757 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1959 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5807 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9921 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5256 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0897 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6624 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.0977 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1699 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.377 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.5739 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.1585 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0486 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2294 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0382 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7547 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0046 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1827 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1628 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1736 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0044 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.659 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1723 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6496 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0049 -DE/DX = 0.0 ! ! D44 D(3,4,10,19) -35.5105 -DE/DX = 0.0 ! ! D45 D(5,4,10,19) 90.1681 -DE/DX = 0.0 ! ! D46 D(14,4,10,19) -151.8077 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.5435 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.1912 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 69.5224 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.1587 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5761 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -55.0928 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.2684 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9969 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -169.6657 -DE/DX = 0.0 ! ! D56 D(1,6,17,16) 57.094 -DE/DX = 0.0 ! ! D57 D(1,6,17,20) -174.1737 -DE/DX = 0.0 ! ! D58 D(1,6,17,22) -57.3811 -DE/DX = 0.0 ! ! D59 D(5,6,17,16) -64.5776 -DE/DX = 0.0 ! ! D60 D(5,6,17,20) 64.1548 -DE/DX = 0.0 ! ! D61 D(5,6,17,22) -179.0527 -DE/DX = 0.0 ! ! D62 D(12,6,17,16) 178.2254 -DE/DX = 0.0 ! ! D63 D(12,6,17,20) -53.0422 -DE/DX = 0.0 ! ! D64 D(12,6,17,22) 63.7503 -DE/DX = 0.0 ! ! D65 D(4,10,19,16) -19.5691 -DE/DX = 0.0 ! ! D66 D(18,15,22,17) 102.1775 -DE/DX = 0.0 ! ! D67 D(21,15,22,17) -136.1319 -DE/DX = 0.0 ! ! D68 D(23,15,22,17) -17.2666 -DE/DX = 0.0 ! ! D69 D(18,15,23,16) -102.1756 -DE/DX = 0.0 ! ! D70 D(21,15,23,16) 136.134 -DE/DX = 0.0 ! ! D71 D(22,15,23,16) 17.268 -DE/DX = 0.0 ! ! D72 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D73 D(3,16,17,20) -101.5752 -DE/DX = 0.0 ! ! D74 D(3,16,17,22) 109.893 -DE/DX = 0.0 ! ! D75 D(19,16,17,6) 101.5793 -DE/DX = 0.0 ! ! D76 D(19,16,17,20) 0.0018 -DE/DX = 0.0 ! ! D77 D(19,16,17,22) -148.53 -DE/DX = 0.0 ! ! D78 D(23,16,17,6) -109.8884 -DE/DX = 0.0 ! ! D79 D(23,16,17,20) 148.5341 -DE/DX = 0.0 ! ! D80 D(23,16,17,22) 0.0023 -DE/DX = 0.0 ! ! D81 D(3,16,19,10) 37.1045 -DE/DX = 0.0 ! ! D82 D(17,16,19,10) -73.3606 -DE/DX = 0.0 ! ! D83 D(23,16,19,10) 140.1095 -DE/DX = 0.0 ! ! D84 D(3,16,23,15) -123.7959 -DE/DX = 0.0 ! ! D85 D(17,16,23,15) -10.7233 -DE/DX = 0.0 ! ! D86 D(19,16,23,15) 141.62 -DE/DX = 0.0 ! ! D87 D(6,17,22,15) 123.7927 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) 10.7198 -DE/DX = 0.0 ! ! D89 D(20,17,22,15) -141.6231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059468 -0.538449 0.071585 2 6 0 0.096804 0.871997 0.034288 3 6 0 0.457605 1.492334 -1.147686 4 6 0 1.466521 0.853030 -2.079078 5 6 0 1.425366 -0.703538 -2.037872 6 6 0 0.385329 -1.238539 -1.075476 7 1 0 -0.435977 -1.043514 0.896922 8 1 0 -0.370084 1.445428 0.831112 9 1 0 0.349741 2.572680 -1.231229 10 1 0 1.323729 1.222898 -3.103343 11 1 0 1.261891 -1.118988 -3.041359 12 1 0 0.220398 -2.314576 -1.102000 13 1 0 2.407491 -1.082475 -1.723176 14 1 0 2.467750 1.195681 -1.783570 15 6 0 -3.259916 0.217496 -1.363984 16 6 0 -1.361860 0.832355 -2.392222 17 6 0 -1.398393 -0.550082 -2.355685 18 1 0 -4.136713 0.222924 -2.035680 19 1 0 -1.002626 1.456520 -3.198944 20 1 0 -1.073701 -1.234048 -3.127825 21 1 0 -3.576728 0.253509 -0.317930 22 8 0 -2.487544 -0.953652 -1.586964 23 8 0 -2.427095 1.332852 -1.647350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922561 2.518491 1.514632 0.000000 5 C 2.518480 2.922539 2.559462 1.557658 0.000000 6 C 1.382773 2.401912 2.732783 2.559463 1.514631 7 H 1.087078 2.167297 3.377786 4.009109 3.491876 8 H 2.167295 1.087078 2.145440 3.491885 4.009086 9 H 3.385367 2.134908 1.088927 2.218837 3.541363 10 H 3.844590 3.387212 2.155774 1.098322 2.203796 11 H 3.387221 3.844613 3.324436 2.203795 1.098321 12 H 2.134907 3.385361 3.814566 3.541360 2.218839 13 H 3.005054 3.499702 3.280683 2.181346 1.098724 14 H 3.499805 3.005123 2.129093 1.098724 2.181345 15 C 3.694674 3.694740 3.935983 4.822288 4.822271 16 C 3.157471 2.831471 2.301064 2.845738 3.202056 17 C 2.831454 3.157513 3.012549 3.202025 2.845729 18 H 4.756909 4.756967 4.848473 5.638718 5.638711 19 H 3.975463 3.464708 2.518177 2.777586 3.450955 20 H 3.464701 3.975483 3.701217 3.450868 2.777549 21 H 3.741770 3.741848 4.301050 5.375447 5.375415 22 O 3.067645 3.555321 3.853532 4.375031 3.946738 23 O 3.555207 3.067631 2.931995 3.946753 4.375026 6 7 8 9 10 6 C 0.000000 7 H 2.145445 0.000000 8 H 3.377781 2.490684 0.000000 9 H 3.814566 4.268869 2.458068 0.000000 10 H 3.324381 4.922938 4.289343 2.505070 0.000000 11 H 2.155771 4.289348 4.922967 4.211532 2.343523 12 H 1.088927 2.458072 4.268867 4.890675 4.211465 13 H 2.129087 3.866749 4.541983 4.223328 2.897265 14 H 3.280747 4.542099 3.866813 2.585956 1.746804 15 C 3.935871 3.830989 3.831109 4.312093 5.004599 16 C 3.012489 3.898027 3.427735 2.703002 2.805461 17 C 2.300993 3.427707 3.898096 3.751269 3.333527 18 H 4.848373 4.888708 4.888815 5.128038 5.652989 19 H 3.701199 4.831913 4.079410 2.635643 2.340010 20 H 2.518119 4.079410 4.831962 4.484913 3.432908 21 H 4.300928 3.608663 3.608814 4.650789 5.719505 22 O 2.931924 3.222839 4.010775 4.540017 4.643553 23 O 3.853416 4.010609 3.222847 3.069389 4.025008 11 12 13 14 15 11 H 0.000000 12 H 2.505045 0.000000 13 H 1.746808 2.585983 0.000000 14 H 2.897209 4.223391 2.279753 0.000000 15 C 5.004649 4.311915 5.825671 5.825724 0.000000 16 C 3.333645 3.751185 4.280444 3.894661 2.244536 17 C 2.805515 2.702897 3.894645 4.280428 2.244530 18 H 5.653056 5.127873 6.680444 6.680475 1.104527 19 H 3.433091 4.484878 4.500365 3.756971 3.161901 20 H 2.340023 2.635565 3.756955 4.500276 3.161906 21 H 5.719532 4.650591 6.290505 6.290589 1.093571 22 O 4.025029 3.069243 4.898624 5.404926 1.420516 23 O 4.643640 4.539863 5.404884 4.898661 1.420530 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863274 2.863274 0.000000 19 H 1.081403 2.212277 3.563348 0.000000 20 H 2.212276 1.081404 3.563367 2.692446 0.000000 21 H 3.089238 3.089231 1.806982 4.046417 4.046416 22 O 2.259518 1.392857 2.074954 3.257667 2.109935 23 O 1.392859 2.259514 2.074978 2.109941 3.257676 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062522 2.288099 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 -0.813577 0.705631 1.466792 2 6 0 -0.813651 -0.705802 1.466717 3 6 0 -1.102897 -1.366405 0.286887 4 6 0 -2.082764 -0.778744 -0.707411 5 6 0 -2.082735 0.778914 -0.707285 6 6 0 -1.102768 1.366378 0.287029 7 1 0 -0.370250 1.245190 2.299904 8 1 0 -0.370388 -1.245494 2.299776 9 1 0 -0.964107 -2.445354 0.238240 10 1 0 -1.882827 -1.171599 -1.713394 11 1 0 -1.882861 1.171924 -1.713218 12 1 0 -0.963880 2.445321 0.238495 13 1 0 -3.087757 1.139959 -0.448884 14 1 0 -3.087822 -1.139793 -0.449155 15 6 0 2.587450 -0.000023 0.207554 16 6 0 0.755779 -0.691677 -0.889958 17 6 0 0.755789 0.691724 -0.889906 18 1 0 3.494651 -0.000016 -0.422498 19 1 0 0.450589 -1.346168 -1.694902 20 1 0 0.450584 1.346278 -1.694793 21 1 0 2.855648 -0.000059 1.267727 22 8 0 1.797189 1.144039 -0.083092 23 8 0 1.797144 -1.144060 -0.083134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990705 0.9274451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00002 -0.00003 -0.00021 0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00096 -0.00012 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 0.00004 0.00015 -0.00041 8 3PY -0.00029 0.00004 0.00012 -0.00018 0.00110 9 3PZ -0.00032 0.00010 -0.00013 -0.00010 -0.00054 10 4XX -0.00008 0.00005 -0.00003 -0.00015 0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 12 4ZZ -0.00003 0.00002 0.00000 -0.00014 0.00013 13 4XY -0.00002 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 17 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 18 2PX 0.00005 0.00004 -0.00004 -0.00009 -0.00005 19 2PY -0.00001 -0.00001 -0.00001 -0.00005 0.00002 20 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 21 3S -0.00097 -0.00007 0.00056 0.00021 0.00042 22 3PX -0.00010 -0.00002 0.00004 0.00015 0.00041 23 3PY -0.00029 -0.00002 -0.00012 0.00018 0.00110 24 3PZ 0.00032 0.00008 -0.00013 -0.00010 0.00054 25 4XX 0.00008 0.00004 -0.00003 -0.00015 -0.00015 26 4YY 0.00004 0.00003 -0.00001 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0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24542 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60227 79 2PY 0.72574 80 2PZ 0.69717 81 3S 0.58679 82 3PX 0.33969 83 3PY 0.24543 84 3PZ 0.24619 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34212 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77481 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27372 144 3PY 0.17607 145 3PZ 0.24780 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33333 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04403 165 3S 1.01130 166 3PX 0.48633 167 3PY 0.56109 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96624 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863752 0.513843 -0.040452 -0.030118 -0.024796 0.567553 2 C 0.513843 4.863732 0.567561 -0.024796 -0.030116 -0.040452 3 C -0.040452 0.567561 4.996736 0.371241 -0.035092 -0.023076 4 C -0.030118 -0.024796 0.371241 5.075079 0.329149 -0.035090 5 C -0.024796 -0.030116 -0.035092 0.329149 5.075084 0.371235 6 C 0.567553 -0.040452 -0.023076 -0.035090 0.371235 4.996757 7 H 0.366955 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050071 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003489 -0.037709 0.356910 -0.028745 0.001629 11 H 0.003490 0.000899 0.001629 -0.028745 0.356912 -0.037708 12 H -0.038391 0.007059 0.000197 0.005215 -0.053190 0.361728 13 H -0.005806 0.001828 0.002205 -0.035154 0.368641 -0.034289 14 H 0.001827 -0.005805 -0.034290 0.368641 -0.035154 0.002206 15 C 0.002094 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.027141 -0.014276 0.108682 -0.016329 -0.008677 -0.005099 17 C -0.014280 -0.027137 -0.005099 -0.008676 -0.016334 0.108687 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001155 -0.000242 -0.025384 -0.002066 0.000177 0.001566 20 H -0.000241 0.001155 0.001566 0.000177 -0.002065 -0.025387 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001624 0.002494 -0.000063 0.000172 0.000367 -0.020447 23 O 0.002495 0.001625 -0.020444 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366955 -0.050071 0.007059 0.000899 0.003490 -0.038391 2 C -0.050070 0.366954 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037709 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356910 -0.028745 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028745 0.356912 -0.053190 6 C -0.049076 0.005863 0.000197 0.001629 -0.037708 0.361728 7 H 0.612035 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612036 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610156 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625249 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625245 -0.001212 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001212 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043449 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043450 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000047 -0.008924 -0.005289 0.000464 0.000945 17 C 0.000046 0.000247 0.000944 0.000464 -0.005288 -0.008927 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007912 0.000007 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000695 23 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005806 0.001827 0.002094 -0.027141 -0.014280 0.000173 2 C 0.001828 -0.005805 0.002093 -0.014276 -0.027137 0.000173 3 C 0.002205 -0.034290 0.001062 0.108682 -0.005099 -0.000104 4 C -0.035154 0.368641 0.000003 -0.016329 -0.008676 0.000003 5 C 0.368641 -0.035154 0.000003 -0.008677 -0.016334 0.000003 6 C -0.034289 0.002206 0.001062 -0.005099 0.108687 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000046 0.000002 8 H -0.000002 -0.000064 0.000109 0.000047 0.000247 0.000002 9 H -0.000109 -0.000542 -0.000074 -0.008924 0.000944 0.000000 10 H 0.004711 -0.043450 -0.000011 -0.005289 0.000464 0.000001 11 H -0.043449 0.004711 -0.000011 0.000464 -0.005288 0.000001 12 H -0.000542 -0.000109 -0.000074 0.000945 -0.008927 0.000000 13 H 0.601473 -0.010679 0.000000 0.000388 0.002106 0.000000 14 H -0.010679 0.601476 0.000000 0.002106 0.000388 0.000000 15 C 0.000000 0.000000 4.653399 -0.062513 -0.062514 0.344925 16 C 0.000388 0.002106 -0.062513 4.925825 0.511381 0.005053 17 C 0.002106 0.000388 -0.062514 0.511381 4.925822 0.005053 18 H 0.000000 0.000000 0.344925 0.005053 0.005053 0.685949 19 H 0.000014 -0.000275 0.005511 0.363412 -0.045551 0.000721 20 H -0.000275 0.000014 0.005511 -0.045550 0.363412 0.000721 21 H 0.000000 0.000000 0.370047 0.005086 0.005085 -0.067648 22 O -0.000024 -0.000001 0.265671 -0.040898 0.232654 -0.050472 23 O -0.000001 -0.000024 0.265668 0.232650 -0.040896 -0.050468 19 20 21 22 23 1 C 0.001155 -0.000241 -0.000027 0.001624 0.002495 2 C -0.000242 0.001155 -0.000027 0.002494 0.001625 3 C -0.025384 0.001566 0.000223 -0.000063 -0.020444 4 C -0.002066 0.000177 -0.000003 0.000172 0.000367 5 C 0.000177 -0.002065 -0.000003 0.000367 0.000172 6 C 0.001566 -0.025387 0.000223 -0.020447 -0.000063 7 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 8 H -0.000105 0.000012 0.000088 -0.000013 0.000455 9 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000511 0.007912 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000007 0.000003 0.000695 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370047 0.265671 0.265668 16 C 0.363412 -0.045550 0.005086 -0.040898 0.232650 17 C -0.045551 0.363412 0.005085 0.232654 -0.040896 18 H 0.000721 0.000721 -0.067648 -0.050472 -0.050468 19 H 0.566950 -0.000242 -0.000316 0.002095 -0.034866 20 H -0.000242 0.566951 -0.000316 -0.034866 0.002095 21 H -0.000316 -0.000316 0.603081 -0.034082 -0.034083 22 O 0.002095 -0.034866 -0.034082 8.198866 -0.046015 23 O -0.034866 0.002095 -0.034083 -0.046015 8.198867 Mulliken charges: 1 1 C -0.101595 2 C -0.101592 3 C -0.147905 4 C -0.278295 5 C -0.278293 6 C -0.147911 7 H 0.123297 8 H 0.123297 9 H 0.124722 10 H 0.127345 11 H 0.127345 12 H 0.124725 13 H 0.149027 14 H 0.149025 15 C 0.207927 16 C 0.078412 17 C 0.078411 18 H 0.126017 19 H 0.160069 20 H 0.160069 21 H 0.152577 22 O -0.478336 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021702 2 C 0.021705 3 C -0.023182 4 C -0.001925 5 C -0.001920 6 C -0.023186 15 C 0.486521 16 C 0.238481 17 C 0.238480 22 O -0.478336 23 O -0.478340 Electronic spatial extent (au): = 1485.1499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8244 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= 2.8244 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7690 YYY= 0.0002 ZZZ= -0.9044 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4501 XZZ= 11.0206 YZZ= -0.0004 YYZ= -2.8062 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8795 YYYY= -453.5189 ZZZZ= -374.8208 XXXY= -0.0021 XXXZ= 18.8566 YYYX= 0.0014 YYYZ= -0.0005 ZZZX= 10.3959 ZZZY= -0.0002 XXYY= -281.2180 XXZZ= -255.2239 YYZZ= -134.5006 XXYZ= 0.0002 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491477222192D+02 E-N=-2.463403191850D+03 KE= 4.958692839380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286021 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290471 13 O -1.006407 2.783782 14 O -0.830583 1.393775 15 O -0.761100 1.732921 16 O -0.735993 1.473515 17 O -0.729958 1.511906 18 O -0.641462 1.871423 19 O -0.607851 1.696752 20 O -0.606734 1.505141 21 O -0.585296 1.405905 22 O -0.528810 1.344192 23 O -0.500668 1.235636 24 O -0.494693 0.988544 25 O -0.470843 1.372459 26 O -0.453095 1.129732 27 O -0.451442 1.558038 28 O -0.439882 1.455832 29 O -0.408474 1.373782 30 O -0.397517 1.222880 31 O -0.388484 1.335209 32 O -0.379532 1.738028 33 O -0.362681 1.577201 34 O -0.351210 2.030523 35 O -0.345827 1.372158 36 O -0.328504 2.080147 37 O -0.322521 1.474590 38 O -0.317248 1.376126 39 O -0.274649 1.485703 40 O -0.196483 1.364462 41 O -0.190515 1.731269 42 V -0.004620 1.485937 43 V 0.015432 1.609506 44 V 0.081001 0.915249 45 V 0.109309 1.687723 46 V 0.112676 1.183756 47 V 0.119649 0.934079 48 V 0.130578 1.027785 49 V 0.133835 1.168539 50 V 0.145663 1.769733 51 V 0.154506 1.476242 52 V 0.169648 1.340482 53 V 0.171652 1.165942 54 V 0.175191 1.480735 55 V 0.180017 1.674005 56 V 0.197235 1.280004 57 V 0.202998 1.210211 58 V 0.212507 2.247432 59 V 0.242897 1.377317 60 V 0.243186 1.426403 61 V 0.247894 1.298380 62 V 0.305768 1.659865 63 V 0.317429 1.461582 64 V 0.328671 1.784362 65 V 0.375844 2.420563 66 V 0.435525 1.974860 67 V 0.470781 1.836066 68 V 0.482678 1.849518 69 V 0.487317 1.723776 70 V 0.505736 1.943559 71 V 0.530408 2.089287 72 V 0.534096 2.108610 73 V 0.546822 2.682764 74 V 0.570172 2.010610 75 V 0.573647 2.105138 76 V 0.582500 1.892885 77 V 0.582921 2.333205 78 V 0.605968 2.037506 79 V 0.626448 1.941501 80 V 0.646685 2.544752 81 V 0.651716 2.585759 82 V 0.680285 2.396486 83 V 0.691773 2.207466 84 V 0.725478 2.419980 85 V 0.738150 2.502928 86 V 0.747109 2.102220 87 V 0.763059 2.595408 88 V 0.804860 2.689966 89 V 0.813031 2.493369 90 V 0.824738 2.636210 91 V 0.835676 2.550326 92 V 0.847814 2.543816 93 V 0.849115 2.717496 94 V 0.859112 2.467543 95 V 0.866605 2.758923 96 V 0.882297 2.477130 97 V 0.888054 2.763387 98 V 0.891082 2.716575 99 V 0.897251 2.421035 100 V 0.904017 2.640426 101 V 0.919500 2.645889 102 V 0.950550 2.581711 103 V 0.962275 2.723179 104 V 0.973369 2.502691 105 V 0.985604 2.701753 106 V 1.011359 2.626876 107 V 1.053438 2.444081 108 V 1.076114 2.863432 109 V 1.120436 2.670308 110 V 1.129672 2.448789 111 V 1.140319 2.491339 112 V 1.148106 2.912334 113 V 1.199614 2.731660 114 V 1.202986 2.410002 115 V 1.251519 2.443009 116 V 1.289972 2.614572 117 V 1.314332 3.088300 118 V 1.329326 2.513764 119 V 1.399918 2.550917 120 V 1.415035 2.593795 121 V 1.441402 2.613806 122 V 1.462980 2.614758 123 V 1.486728 2.665672 124 V 1.533140 2.751284 125 V 1.563860 2.815561 126 V 1.584149 2.784678 127 V 1.629006 2.826468 128 V 1.644024 2.794675 129 V 1.679861 2.875102 130 V 1.732422 2.883868 131 V 1.746847 2.873353 132 V 1.759802 3.108723 133 V 1.792158 3.008155 134 V 1.857998 3.081160 135 V 1.870896 3.167633 136 V 1.893810 3.375207 137 V 1.898638 3.266037 138 V 1.944175 3.272841 139 V 1.961285 3.454025 140 V 1.963133 3.439904 141 V 1.988867 3.731293 142 V 2.013161 3.677595 143 V 2.015462 3.676335 144 V 2.023244 3.500487 145 V 2.059252 3.569053 146 V 2.077817 3.498397 147 V 2.098820 3.469756 148 V 2.113566 3.535458 149 V 2.181238 3.674429 150 V 2.183732 3.631569 151 V 2.237843 3.551371 152 V 2.261895 3.625869 153 V 2.278218 3.580911 154 V 2.279625 3.533976 155 V 2.316284 3.724495 156 V 2.318614 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847202 159 V 2.448602 3.809393 160 V 2.459892 3.794914 161 V 2.464065 3.874419 162 V 2.482331 3.840169 163 V 2.510892 4.035294 164 V 2.550415 3.953401 165 V 2.590777 4.382851 166 V 2.633656 4.414810 167 V 2.648747 4.252939 168 V 2.674129 4.230545 169 V 2.691906 4.389541 170 V 2.701509 4.314832 171 V 2.754755 4.306806 172 V 2.767598 4.287620 173 V 2.803457 4.638527 174 V 2.888679 4.501858 175 V 2.896743 4.660075 176 V 2.943395 4.756897 177 V 3.132757 4.935458 178 V 3.137585 4.878508 179 V 4.011887 10.923899 180 V 4.124317 10.774097 181 V 4.127735 10.127356 182 V 4.223124 10.317913 183 V 4.288358 10.231826 184 V 4.360766 10.435642 185 V 4.379914 10.329764 186 V 4.448626 10.394578 187 V 4.509004 10.502705 188 V 4.603262 10.567495 189 V 4.870958 11.529676 Total kinetic energy from orbitals= 4.958692839380D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|JH6415|07-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.05946756,-0.5384488922,0.0715850485|C,0.0968041448,0.8719969409, 0.0342879203|C,0.4576049377,1.4923339585,-1.1476859557|C,1.4665205432, 0.8530301728,-2.0790778207|C,1.4253664029,-0.7035384269,-2.0378715396| C,0.3853287031,-1.2385385017,-1.0754761256|H,-0.4359769251,-1.04351374 47,0.8969224626|H,-0.3700843047,1.4454284852,0.8311124774|H,0.34974134 16,2.5726801143,-1.2312288344|H,1.3237294771,1.2228983838,-3.103343181 2|H,1.2618907825,-1.1189883271,-3.0413585489|H,0.2203983579,-2.3145759 016,-1.1019995986|H,2.4074909333,-1.0824746514,-1.7231764849|H,2.46775 02019,1.1956811344,-1.7835704625|C,-3.2599158535,0.2174956728,-1.36398 38474|C,-1.3618604715,0.8323547088,-2.3922222816|C,-1.3983929787,-0.55 00819202,-2.3556845853|H,-4.1367131013,0.2229236829,-2.0356801515|H,-1 .0026257602,1.456520272,-3.1989443369|H,-1.0737013156,-1.2340475256,-3 .1278251119|H,-3.5767283699,0.2535085644,-0.3179295985|O,-2.4875437979 ,-0.9536517832,-1.5869639635|O,-2.4270949279,1.3328515039,-1.647350030 1||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.012e-009| RMSF=1.349e-006|Dipole=0.0698795,-0.0130548,-0.4234889|Quadrupole=0.52 46596,-1.7046399,1.1799803,-0.1154927,-2.1363608,0.1328453|PG=C01 [X(C 9H12O2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 41 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:37:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.05946756,-0.5384488922,0.0715850485 C,0,0.0968041448,0.8719969409,0.0342879203 C,0,0.4576049377,1.4923339585,-1.1476859557 C,0,1.4665205432,0.8530301728,-2.0790778207 C,0,1.4253664029,-0.7035384269,-2.0378715396 C,0,0.3853287031,-1.2385385017,-1.0754761256 H,0,-0.4359769251,-1.0435137447,0.8969224626 H,0,-0.3700843047,1.4454284852,0.8311124774 H,0,0.3497413416,2.5726801143,-1.2312288344 H,0,1.3237294771,1.2228983838,-3.1033431812 H,0,1.2618907825,-1.1189883271,-3.0413585489 H,0,0.2203983579,-2.3145759016,-1.1019995986 H,0,2.4074909333,-1.0824746514,-1.7231764849 H,0,2.4677502019,1.1956811344,-1.7835704625 C,0,-3.2599158535,0.2174956728,-1.3639838474 C,0,-1.3618604715,0.8323547088,-2.3922222816 C,0,-1.3983929787,-0.5500819202,-2.3556845853 H,0,-4.1367131013,0.2229236829,-2.0356801515 H,0,-1.0026257602,1.456520272,-3.1989443369 H,0,-1.0737013156,-1.2340475256,-3.1278251119 H,0,-3.5767283699,0.2535085644,-0.3179295985 O,0,-2.4875437979,-0.9536517832,-1.5869639635 O,0,-2.4270949279,1.3328515039,-1.6473500301 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(3,16) 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(6,17) 2.301 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.34 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5409 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7622 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1311 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.762 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1307 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6694 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3152 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9485 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1894 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.482 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1651 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0583 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9625 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1842 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3236 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8255 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9625 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1842 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1649 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0579 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.324 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6685 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0003 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3175 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9487 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1918 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4795 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 101.5938 calculate D2E/DX2 analytically ! ! A32 A(18,15,21) 110.5834 calculate D2E/DX2 analytically ! ! A33 A(18,15,22) 109.8899 calculate D2E/DX2 analytically ! ! A34 A(18,15,23) 109.8909 calculate D2E/DX2 analytically ! ! A35 A(21,15,22) 109.5617 calculate D2E/DX2 analytically ! ! A36 A(21,15,23) 109.5605 calculate D2E/DX2 analytically ! ! A37 A(22,15,23) 107.2924 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 107.0503 calculate D2E/DX2 analytically ! ! A39 A(3,16,19) 88.5825 calculate D2E/DX2 analytically ! ! A40 A(3,16,23) 102.2642 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 127.2471 calculate D2E/DX2 analytically ! ! A42 A(17,16,23) 108.951 calculate D2E/DX2 analytically ! ! A43 A(19,16,23) 116.4617 calculate D2E/DX2 analytically ! ! A44 A(6,17,16) 107.0505 calculate D2E/DX2 analytically ! ! A45 A(6,17,20) 88.5828 calculate D2E/DX2 analytically ! ! A46 A(6,17,22) 102.2639 calculate D2E/DX2 analytically ! ! A47 A(16,17,20) 127.2469 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 108.9514 calculate D2E/DX2 analytically ! ! A49 A(20,17,22) 116.4613 calculate D2E/DX2 analytically ! ! A50 A(10,19,16) 104.0136 calculate D2E/DX2 analytically ! ! A51 A(15,22,17) 105.8383 calculate D2E/DX2 analytically ! ! A52 A(15,23,16) 105.8378 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7566 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7554 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2873 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.157 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.0258 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0107 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4551 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.6762 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2857 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1561 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.0233 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0123 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4542 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -99.6787 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5363 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1515 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2757 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.1959 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5807 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9921 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.5256 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 55.0897 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.6624 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.0977 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 174.1699 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 57.377 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.5739 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -64.1585 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 179.0486 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2294 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 53.0382 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -63.7547 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0046 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1827 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1628 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1736 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0044 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.659 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1723 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6496 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0049 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -35.5105 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 90.1681 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,19) -151.8077 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -31.5435 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.1912 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 69.5224 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -156.1587 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.5761 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -55.0928 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 89.2684 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.9969 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -169.6657 calculate D2E/DX2 analytically ! ! D56 D(1,6,17,16) 57.094 calculate D2E/DX2 analytically ! ! D57 D(1,6,17,20) -174.1737 calculate D2E/DX2 analytically ! ! D58 D(1,6,17,22) -57.3811 calculate D2E/DX2 analytically ! ! D59 D(5,6,17,16) -64.5776 calculate D2E/DX2 analytically ! ! D60 D(5,6,17,20) 64.1548 calculate D2E/DX2 analytically ! ! D61 D(5,6,17,22) -179.0527 calculate D2E/DX2 analytically ! ! D62 D(12,6,17,16) 178.2254 calculate D2E/DX2 analytically ! ! D63 D(12,6,17,20) -53.0422 calculate D2E/DX2 analytically ! ! D64 D(12,6,17,22) 63.7503 calculate D2E/DX2 analytically ! ! D65 D(4,10,19,16) -19.5691 calculate D2E/DX2 analytically ! ! D66 D(18,15,22,17) 102.1775 calculate D2E/DX2 analytically ! ! D67 D(21,15,22,17) -136.1319 calculate D2E/DX2 analytically ! ! D68 D(23,15,22,17) -17.2666 calculate D2E/DX2 analytically ! ! D69 D(18,15,23,16) -102.1756 calculate D2E/DX2 analytically ! ! D70 D(21,15,23,16) 136.134 calculate D2E/DX2 analytically ! ! D71 D(22,15,23,16) 17.268 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,6) 0.0023 calculate D2E/DX2 analytically ! ! D73 D(3,16,17,20) -101.5752 calculate D2E/DX2 analytically ! ! D74 D(3,16,17,22) 109.893 calculate D2E/DX2 analytically ! ! D75 D(19,16,17,6) 101.5793 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,20) 0.0018 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,22) -148.53 calculate D2E/DX2 analytically ! ! D78 D(23,16,17,6) -109.8884 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,20) 148.5341 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,22) 0.0023 calculate D2E/DX2 analytically ! ! D81 D(3,16,19,10) 37.1045 calculate D2E/DX2 analytically ! ! D82 D(17,16,19,10) -73.3606 calculate D2E/DX2 analytically ! ! D83 D(23,16,19,10) 140.1095 calculate D2E/DX2 analytically ! ! D84 D(3,16,23,15) -123.7959 calculate D2E/DX2 analytically ! ! D85 D(17,16,23,15) -10.7233 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,15) 141.62 calculate D2E/DX2 analytically ! ! D87 D(6,17,22,15) 123.7927 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) 10.7198 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -141.6231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059468 -0.538449 0.071585 2 6 0 0.096804 0.871997 0.034288 3 6 0 0.457605 1.492334 -1.147686 4 6 0 1.466521 0.853030 -2.079078 5 6 0 1.425366 -0.703538 -2.037872 6 6 0 0.385329 -1.238539 -1.075476 7 1 0 -0.435977 -1.043514 0.896922 8 1 0 -0.370084 1.445428 0.831112 9 1 0 0.349741 2.572680 -1.231229 10 1 0 1.323729 1.222898 -3.103343 11 1 0 1.261891 -1.118988 -3.041359 12 1 0 0.220398 -2.314576 -1.102000 13 1 0 2.407491 -1.082475 -1.723176 14 1 0 2.467750 1.195681 -1.783570 15 6 0 -3.259916 0.217496 -1.363984 16 6 0 -1.361860 0.832355 -2.392222 17 6 0 -1.398393 -0.550082 -2.355685 18 1 0 -4.136713 0.222924 -2.035680 19 1 0 -1.002626 1.456520 -3.198944 20 1 0 -1.073701 -1.234048 -3.127825 21 1 0 -3.576728 0.253509 -0.317930 22 8 0 -2.487544 -0.953652 -1.586964 23 8 0 -2.427095 1.332852 -1.647350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.401919 1.382772 0.000000 4 C 2.922561 2.518491 1.514632 0.000000 5 C 2.518480 2.922539 2.559462 1.557658 0.000000 6 C 1.382773 2.401912 2.732783 2.559463 1.514631 7 H 1.087078 2.167297 3.377786 4.009109 3.491876 8 H 2.167295 1.087078 2.145440 3.491885 4.009086 9 H 3.385367 2.134908 1.088927 2.218837 3.541363 10 H 3.844590 3.387212 2.155774 1.098322 2.203796 11 H 3.387221 3.844613 3.324436 2.203795 1.098321 12 H 2.134907 3.385361 3.814566 3.541360 2.218839 13 H 3.005054 3.499702 3.280683 2.181346 1.098724 14 H 3.499805 3.005123 2.129093 1.098724 2.181345 15 C 3.694674 3.694740 3.935983 4.822288 4.822271 16 C 3.157471 2.831471 2.301064 2.845738 3.202056 17 C 2.831454 3.157513 3.012549 3.202025 2.845729 18 H 4.756909 4.756967 4.848473 5.638718 5.638711 19 H 3.975463 3.464708 2.518177 2.777586 3.450955 20 H 3.464701 3.975483 3.701217 3.450868 2.777549 21 H 3.741770 3.741848 4.301050 5.375447 5.375415 22 O 3.067645 3.555321 3.853532 4.375031 3.946738 23 O 3.555207 3.067631 2.931995 3.946753 4.375026 6 7 8 9 10 6 C 0.000000 7 H 2.145445 0.000000 8 H 3.377781 2.490684 0.000000 9 H 3.814566 4.268869 2.458068 0.000000 10 H 3.324381 4.922938 4.289343 2.505070 0.000000 11 H 2.155771 4.289348 4.922967 4.211532 2.343523 12 H 1.088927 2.458072 4.268867 4.890675 4.211465 13 H 2.129087 3.866749 4.541983 4.223328 2.897265 14 H 3.280747 4.542099 3.866813 2.585956 1.746804 15 C 3.935871 3.830989 3.831109 4.312093 5.004599 16 C 3.012489 3.898027 3.427735 2.703002 2.805461 17 C 2.300993 3.427707 3.898096 3.751269 3.333527 18 H 4.848373 4.888708 4.888815 5.128038 5.652989 19 H 3.701199 4.831913 4.079410 2.635643 2.340010 20 H 2.518119 4.079410 4.831962 4.484913 3.432908 21 H 4.300928 3.608663 3.608814 4.650789 5.719505 22 O 2.931924 3.222839 4.010775 4.540017 4.643553 23 O 3.853416 4.010609 3.222847 3.069389 4.025008 11 12 13 14 15 11 H 0.000000 12 H 2.505045 0.000000 13 H 1.746808 2.585983 0.000000 14 H 2.897209 4.223391 2.279753 0.000000 15 C 5.004649 4.311915 5.825671 5.825724 0.000000 16 C 3.333645 3.751185 4.280444 3.894661 2.244536 17 C 2.805515 2.702897 3.894645 4.280428 2.244530 18 H 5.653056 5.127873 6.680444 6.680475 1.104527 19 H 3.433091 4.484878 4.500365 3.756971 3.161901 20 H 2.340023 2.635565 3.756955 4.500276 3.161906 21 H 5.719532 4.650591 6.290505 6.290589 1.093571 22 O 4.025029 3.069243 4.898624 5.404926 1.420516 23 O 4.643640 4.539863 5.404884 4.898661 1.420530 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863274 2.863274 0.000000 19 H 1.081403 2.212277 3.563348 0.000000 20 H 2.212276 1.081404 3.563367 2.692446 0.000000 21 H 3.089238 3.089231 1.806982 4.046417 4.046416 22 O 2.259518 1.392857 2.074954 3.257667 2.109935 23 O 1.392859 2.259514 2.074978 2.109941 3.257676 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062522 2.288099 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 -0.813577 0.705631 1.466792 2 6 0 -0.813651 -0.705802 1.466717 3 6 0 -1.102897 -1.366405 0.286887 4 6 0 -2.082764 -0.778744 -0.707411 5 6 0 -2.082735 0.778914 -0.707285 6 6 0 -1.102768 1.366378 0.287029 7 1 0 -0.370250 1.245190 2.299904 8 1 0 -0.370388 -1.245494 2.299776 9 1 0 -0.964107 -2.445354 0.238240 10 1 0 -1.882827 -1.171599 -1.713394 11 1 0 -1.882861 1.171924 -1.713218 12 1 0 -0.963880 2.445321 0.238495 13 1 0 -3.087757 1.139959 -0.448884 14 1 0 -3.087822 -1.139793 -0.449155 15 6 0 2.587450 -0.000023 0.207554 16 6 0 0.755779 -0.691677 -0.889958 17 6 0 0.755789 0.691724 -0.889906 18 1 0 3.494651 -0.000016 -0.422498 19 1 0 0.450589 -1.346168 -1.694902 20 1 0 0.450584 1.346278 -1.694793 21 1 0 2.855648 -0.000059 1.267727 22 8 0 1.797189 1.144039 -0.083092 23 8 0 1.797144 -1.144060 -0.083134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990705 0.9274451 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537438464473 1.333449150885 2.771835853941 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537438464473 1.333449150885 2.771835853941 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537438464473 1.333449150885 2.771835853941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537438464473 1.333449150885 2.771835853941 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537578063513 -1.333772285757 2.771692529996 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537578063513 -1.333772285757 2.771692529996 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537578063513 -1.333772285757 2.771692529996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537578063513 -1.333772285757 2.771692529996 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084174100503 -2.582130333575 0.542137373448 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084174100503 -2.582130333575 0.542137373448 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084174100503 -2.582130333575 0.542137373448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084174100503 -2.582130333575 0.542137373448 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935852707207 -1.471612727752 -1.336813282955 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.935852707207 -1.471612727752 -1.336813282955 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.935852707207 -1.471612727752 -1.336813282955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935852707207 -1.471612727752 -1.336813282955 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935798000989 1.471933672810 -1.336574316479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.935798000989 1.471933672810 -1.336574316479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.935798000989 1.471933672810 -1.336574316479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935798000989 1.471933672810 -1.336574316479 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083929863837 2.582080959793 0.542406097722 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.083929863837 2.582080959793 0.542406097722 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.083929863837 2.582080959793 0.542406097722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083929863837 2.582080959793 0.542406097722 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699671514343 2.353068340314 4.346188045872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699671514343 2.353068340314 4.346188045872 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.699930957258 -2.353642072651 4.345946560846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.699930957258 -2.353642072651 4.345946560846 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821897378499 -4.621049721769 0.450208665916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821897378499 -4.621049721769 0.450208665916 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.558027213378 -2.214001013637 -3.237845491581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.558027213378 -2.214001013637 -3.237845491581 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.558092033426 2.214615401420 -3.237513558032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.558092033426 2.214615401420 -3.237513558032 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821469475229 4.620986458629 0.450689597686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821469475229 4.620986458629 0.450689597686 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835014284646 2.154211125887 -0.848267152701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.835014284646 2.154211125887 -0.848267152701 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835137864273 -2.153897105082 -0.848780545473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.835137864273 -2.153897105082 -0.848780545473 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889572240111 -0.000043063312 0.392220605216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889572240111 -0.000043063312 0.392220605216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889572240111 -0.000043063312 0.392220605216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889572240111 -0.000043063312 0.392220605216 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428214752985 -1.307080938984 -1.681777307800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428214752985 -1.307080938984 -1.681777307800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428214752985 -1.307080938984 -1.681777307800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428214752985 -1.307080938984 -1.681777307800 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428235053167 1.307169675023 -1.681677719536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428235053167 1.307169675023 -1.681677719536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428235053167 1.307169675023 -1.681677719536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428235053167 1.307169675023 -1.681677719536 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603933239255 -0.000030845409 -0.798405192970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603933239255 -0.000030845409 -0.798405192970 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851490373210 -2.543888446712 -3.202900644617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851490373210 -2.543888446712 -3.202900644617 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851480417469 2.544096867355 -3.202694510936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851480417469 2.544096867355 -3.202694510936 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.396392415540 -0.000111260150 2.395657051103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.396392415540 -0.000111260150 2.395657051103 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396195189886 2.161920251138 -0.157021341562 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396195189886 2.161920251138 -0.157021341562 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396195189886 2.161920251138 -0.157021341562 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396195189886 2.161920251138 -0.157021341562 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396109710254 -2.161960549010 -0.157101386742 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396109710254 -2.161960549010 -0.157101386742 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396109710254 -2.161960549010 -0.157101386742 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396109710254 -2.161960549010 -0.157101386742 0.8000000000D+00 0.1000000000D+01 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 649.1477222192 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS Opti TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 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= 6.73D-13 9.25D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 3 2PX 0.00005 0.00004 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 -0.00008 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00002 0.00004 0.00015 -0.00041 8 3PY 0.00029 0.00002 0.00012 -0.00018 0.00110 9 3PZ 0.00032 0.00008 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 11 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 17 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 18 2PX -0.00005 0.00004 -0.00004 -0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 20 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00096 -0.00011 0.00056 0.00021 0.00042 22 3PX 0.00010 -0.00003 0.00004 0.00015 0.00041 23 3PY 0.00029 -0.00003 -0.00012 0.00018 0.00110 24 3PZ -0.00032 0.00010 -0.00013 -0.00010 0.00054 25 4XX -0.00008 0.00005 -0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00003 -0.00001 -0.00013 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0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76068 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23557 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24542 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60227 79 2PY 0.72574 80 2PZ 0.69716 81 3S 0.58679 82 3PX 0.33969 83 3PY 0.24543 84 3PZ 0.24619 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34212 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77481 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27372 144 3PY 0.17607 145 3PZ 0.24780 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33333 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04403 165 3S 1.01130 166 3PX 0.48633 167 3PY 0.56109 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96624 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863753 0.513843 -0.040452 -0.030118 -0.024796 0.567553 2 C 0.513843 4.863733 0.567561 -0.024796 -0.030116 -0.040452 3 C -0.040452 0.567561 4.996738 0.371241 -0.035092 -0.023076 4 C -0.030118 -0.024796 0.371241 5.075079 0.329149 -0.035090 5 C -0.024796 -0.030116 -0.035092 0.329149 5.075084 0.371236 6 C 0.567553 -0.040452 -0.023076 -0.035090 0.371236 4.996755 7 H 0.366955 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050071 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003489 -0.037709 0.356910 -0.028745 0.001629 11 H 0.003490 0.000899 0.001629 -0.028745 0.356912 -0.037708 12 H -0.038391 0.007059 0.000197 0.005215 -0.053190 0.361728 13 H -0.005806 0.001828 0.002205 -0.035154 0.368641 -0.034289 14 H 0.001827 -0.005805 -0.034290 0.368641 -0.035154 0.002206 15 C 0.002094 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.027141 -0.014276 0.108682 -0.016329 -0.008677 -0.005099 17 C -0.014280 -0.027137 -0.005099 -0.008676 -0.016334 0.108687 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001155 -0.000242 -0.025384 -0.002066 0.000177 0.001566 20 H -0.000241 0.001155 0.001566 0.000177 -0.002065 -0.025387 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001624 0.002494 -0.000063 0.000172 0.000367 -0.020447 23 O 0.002495 0.001625 -0.020444 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366955 -0.050071 0.007059 0.000899 0.003490 -0.038391 2 C -0.050070 0.366954 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037709 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356910 -0.028745 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028745 0.356912 -0.053190 6 C -0.049076 0.005863 0.000197 0.001629 -0.037708 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612035 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610156 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625249 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625245 -0.001212 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001212 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043449 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043450 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000047 -0.008924 -0.005289 0.000464 0.000945 17 C 0.000046 0.000247 0.000944 0.000464 -0.005288 -0.008927 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007912 0.000007 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000695 23 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005806 0.001827 0.002094 -0.027141 -0.014280 0.000173 2 C 0.001828 -0.005805 0.002093 -0.014276 -0.027137 0.000173 3 C 0.002205 -0.034290 0.001062 0.108682 -0.005099 -0.000104 4 C -0.035154 0.368641 0.000003 -0.016329 -0.008676 0.000003 5 C 0.368641 -0.035154 0.000003 -0.008677 -0.016334 0.000003 6 C -0.034289 0.002206 0.001062 -0.005099 0.108687 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000046 0.000002 8 H -0.000002 -0.000064 0.000109 0.000047 0.000247 0.000002 9 H -0.000109 -0.000542 -0.000074 -0.008924 0.000944 0.000000 10 H 0.004711 -0.043450 -0.000011 -0.005289 0.000464 0.000001 11 H -0.043449 0.004711 -0.000011 0.000464 -0.005288 0.000001 12 H -0.000542 -0.000109 -0.000074 0.000945 -0.008927 0.000000 13 H 0.601473 -0.010679 0.000000 0.000388 0.002106 0.000000 14 H -0.010679 0.601476 0.000000 0.002106 0.000388 0.000000 15 C 0.000000 0.000000 4.653398 -0.062513 -0.062514 0.344925 16 C 0.000388 0.002106 -0.062513 4.925824 0.511381 0.005053 17 C 0.002106 0.000388 -0.062514 0.511381 4.925823 0.005053 18 H 0.000000 0.000000 0.344925 0.005053 0.005053 0.685950 19 H 0.000014 -0.000275 0.005511 0.363412 -0.045551 0.000721 20 H -0.000275 0.000014 0.005511 -0.045550 0.363412 0.000721 21 H 0.000000 0.000000 0.370047 0.005086 0.005085 -0.067648 22 O -0.000024 -0.000001 0.265671 -0.040898 0.232654 -0.050472 23 O -0.000001 -0.000024 0.265668 0.232651 -0.040896 -0.050468 19 20 21 22 23 1 C 0.001155 -0.000241 -0.000027 0.001624 0.002495 2 C -0.000242 0.001155 -0.000027 0.002494 0.001625 3 C -0.025384 0.001566 0.000223 -0.000063 -0.020444 4 C -0.002066 0.000177 -0.000003 0.000172 0.000367 5 C 0.000177 -0.002065 -0.000003 0.000367 0.000172 6 C 0.001566 -0.025387 0.000223 -0.020447 -0.000063 7 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 8 H -0.000105 0.000012 0.000088 -0.000013 0.000455 9 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000511 0.007912 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000007 0.000003 0.000695 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370047 0.265671 0.265668 16 C 0.363412 -0.045550 0.005086 -0.040898 0.232651 17 C -0.045551 0.363412 0.005085 0.232654 -0.040896 18 H 0.000721 0.000721 -0.067648 -0.050472 -0.050468 19 H 0.566950 -0.000242 -0.000316 0.002095 -0.034866 20 H -0.000242 0.566951 -0.000316 -0.034866 0.002095 21 H -0.000316 -0.000316 0.603081 -0.034082 -0.034083 22 O 0.002095 -0.034866 -0.034082 8.198867 -0.046015 23 O -0.034866 0.002095 -0.034083 -0.046015 8.198867 Mulliken charges: 1 1 C -0.101597 2 C -0.101592 3 C -0.147906 4 C -0.278295 5 C -0.278292 6 C -0.147910 7 H 0.123298 8 H 0.123298 9 H 0.124723 10 H 0.127345 11 H 0.127345 12 H 0.124725 13 H 0.149027 14 H 0.149025 15 C 0.207928 16 C 0.078412 17 C 0.078411 18 H 0.126017 19 H 0.160069 20 H 0.160069 21 H 0.152577 22 O -0.478337 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C 0.021706 3 C -0.023184 4 C -0.001925 5 C -0.001920 6 C -0.023185 15 C 0.486522 16 C 0.238481 17 C 0.238480 22 O -0.478337 23 O -0.478340 APT charges: 1 1 C -0.068068 2 C -0.068040 3 C 0.096359 4 C 0.094288 5 C 0.094286 6 C 0.096372 7 H 0.007986 8 H 0.007985 9 H -0.023349 10 H -0.045913 11 H -0.045913 12 H -0.023346 13 H -0.051917 14 H -0.051917 15 C 0.812939 16 C 0.311546 17 C 0.311559 18 H -0.128395 19 H 0.010274 20 H 0.010281 21 H -0.052747 22 O -0.647140 23 O -0.647131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060081 2 C -0.060054 3 C 0.073010 4 C -0.003543 5 C -0.003544 6 C 0.073026 15 C 0.631797 16 C 0.321820 17 C 0.321840 22 O -0.647140 23 O -0.647131 Electronic spatial extent (au): = 1485.1499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8244 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= 2.8244 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7690 YYY= 0.0002 ZZZ= -0.9044 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4501 XZZ= 11.0206 YZZ= -0.0004 YYZ= -2.8062 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8794 YYYY= -453.5188 ZZZZ= -374.8208 XXXY= -0.0022 XXXZ= 18.8566 YYYX= 0.0014 YYYZ= -0.0005 ZZZX= 10.3959 ZZZY= -0.0002 XXYY= -281.2180 XXZZ= -255.2240 YYZZ= -134.5005 XXYZ= 0.0003 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491477222192D+02 E-N=-2.463403199733D+03 KE= 4.958692868193D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168146 29.026418 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891301 9 O -10.184983 15.885116 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290471 13 O -1.006407 2.783782 14 O -0.830583 1.393775 15 O -0.761100 1.732921 16 O -0.735993 1.473514 17 O -0.729958 1.511907 18 O -0.641462 1.871423 19 O -0.607851 1.696742 20 O -0.606734 1.505151 21 O -0.585296 1.405905 22 O -0.528810 1.344191 23 O -0.500668 1.235636 24 O -0.494693 0.988544 25 O -0.470843 1.372459 26 O -0.453095 1.129731 27 O -0.451442 1.558038 28 O -0.439882 1.455833 29 O -0.408474 1.373783 30 O -0.397517 1.222880 31 O -0.388484 1.335207 32 O -0.379532 1.738030 33 O -0.362681 1.577202 34 O -0.351210 2.030523 35 O -0.345827 1.372157 36 O -0.328504 2.080145 37 O -0.322521 1.474592 38 O -0.317248 1.376126 39 O -0.274649 1.485703 40 O -0.196483 1.364462 41 O -0.190515 1.731270 42 V -0.004620 1.485937 43 V 0.015432 1.609506 44 V 0.081001 0.915249 45 V 0.109309 1.687723 46 V 0.112676 1.183757 47 V 0.119649 0.934079 48 V 0.130578 1.027785 49 V 0.133835 1.168540 50 V 0.145663 1.769732 51 V 0.154506 1.476243 52 V 0.169648 1.340483 53 V 0.171652 1.165945 54 V 0.175191 1.480732 55 V 0.180017 1.674004 56 V 0.197235 1.280004 57 V 0.202998 1.210211 58 V 0.212507 2.247433 59 V 0.242897 1.377317 60 V 0.243186 1.426403 61 V 0.247894 1.298380 62 V 0.305768 1.659865 63 V 0.317429 1.461582 64 V 0.328671 1.784362 65 V 0.375844 2.420562 66 V 0.435524 1.974860 67 V 0.470781 1.836065 68 V 0.482678 1.849519 69 V 0.487317 1.723776 70 V 0.505736 1.943559 71 V 0.530408 2.089281 72 V 0.534096 2.108616 73 V 0.546822 2.682764 74 V 0.570172 2.010610 75 V 0.573647 2.105138 76 V 0.582500 1.892885 77 V 0.582921 2.333206 78 V 0.605967 2.037506 79 V 0.626447 1.941501 80 V 0.646685 2.544752 81 V 0.651716 2.585759 82 V 0.680285 2.396486 83 V 0.691773 2.207466 84 V 0.725478 2.419980 85 V 0.738150 2.502928 86 V 0.747109 2.102220 87 V 0.763059 2.595408 88 V 0.804860 2.689966 89 V 0.813031 2.493369 90 V 0.824738 2.636211 91 V 0.835676 2.550326 92 V 0.847814 2.543816 93 V 0.849115 2.717496 94 V 0.859112 2.467543 95 V 0.866605 2.758923 96 V 0.882297 2.477130 97 V 0.888054 2.763387 98 V 0.891082 2.716574 99 V 0.897251 2.421035 100 V 0.904017 2.640426 101 V 0.919500 2.645889 102 V 0.950550 2.581711 103 V 0.962275 2.723178 104 V 0.973369 2.502691 105 V 0.985604 2.701752 106 V 1.011359 2.626877 107 V 1.053438 2.444081 108 V 1.076114 2.863432 109 V 1.120436 2.670307 110 V 1.129672 2.448789 111 V 1.140319 2.491339 112 V 1.148106 2.912334 113 V 1.199614 2.731660 114 V 1.202986 2.410002 115 V 1.251519 2.443008 116 V 1.289971 2.614571 117 V 1.314332 3.088301 118 V 1.329326 2.513763 119 V 1.399918 2.550917 120 V 1.415035 2.593795 121 V 1.441402 2.613806 122 V 1.462980 2.614757 123 V 1.486728 2.665672 124 V 1.533140 2.751284 125 V 1.563860 2.815561 126 V 1.584149 2.784678 127 V 1.629006 2.826468 128 V 1.644024 2.794675 129 V 1.679861 2.875102 130 V 1.732421 2.883869 131 V 1.746847 2.873353 132 V 1.759802 3.108723 133 V 1.792158 3.008155 134 V 1.857998 3.081160 135 V 1.870895 3.167632 136 V 1.893810 3.375207 137 V 1.898638 3.266038 138 V 1.944175 3.272841 139 V 1.961285 3.454025 140 V 1.963133 3.439905 141 V 1.988867 3.731293 142 V 2.013161 3.677595 143 V 2.015462 3.676336 144 V 2.023244 3.500487 145 V 2.059252 3.569053 146 V 2.077816 3.498397 147 V 2.098820 3.469756 148 V 2.113566 3.535459 149 V 2.181238 3.674429 150 V 2.183732 3.631569 151 V 2.237843 3.551371 152 V 2.261894 3.625869 153 V 2.278218 3.580911 154 V 2.279625 3.533976 155 V 2.316284 3.724495 156 V 2.318614 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847202 159 V 2.448602 3.809393 160 V 2.459892 3.794914 161 V 2.464065 3.874419 162 V 2.482331 3.840169 163 V 2.510892 4.035294 164 V 2.550415 3.953401 165 V 2.590777 4.382851 166 V 2.633655 4.414810 167 V 2.648747 4.252939 168 V 2.674129 4.230545 169 V 2.691906 4.389541 170 V 2.701509 4.314832 171 V 2.754755 4.306807 172 V 2.767598 4.287620 173 V 2.803457 4.638527 174 V 2.888679 4.501858 175 V 2.896743 4.660075 176 V 2.943395 4.756897 177 V 3.132757 4.935456 178 V 3.137585 4.878510 179 V 4.011887 10.923899 180 V 4.124317 10.774097 181 V 4.127735 10.127356 182 V 4.223124 10.317913 183 V 4.288358 10.231827 184 V 4.360766 10.435641 185 V 4.379914 10.329764 186 V 4.448625 10.394578 187 V 4.509004 10.502705 188 V 4.603262 10.567495 189 V 4.870958 11.529676 Total kinetic energy from orbitals= 4.958692868193D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.475 0.003 176.000 -16.890 0.001 166.127 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 --- -520.9398 -6.3984 -4.6739 -4.5991 -0.0005 0.0006 Low frequencies --- 0.0008 65.8847 111.0994 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843715 6.7623174 5.4558916 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 -- -520.9398 65.8743 111.0987 Red. masses -- 7.0575 3.4204 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2879 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 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 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 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8413 162.6223 167.6249 Red. masses -- 4.4019 2.6032 4.6588 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 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 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 -0.04 0.03 -0.01 -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 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5627 264.5696 391.1458 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 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 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 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 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5267 549.2882 582.5755 Red. masses -- 3.2829 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0241 0.0082 1.1343 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 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 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 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3793 700.9950 744.6233 Red. masses -- 5.4916 1.1696 6.5798 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4052 19.8463 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.08 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 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 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 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2004 817.5874 818.3782 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4354 0.9464 26.6212 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 -0.01 -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 0.04 0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6032 849.3889 866.8361 Red. masses -- 1.9910 1.6200 3.8474 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6362 1.7939 11.9651 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8593 961.4577 961.7343 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1786 0.7972 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 -0.31 0.09 0.14 0.53 -0.12 -0.32 8 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -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 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 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 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1202 1008.1359 1016.8889 Red. masses -- 3.5435 1.7772 5.8223 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0249 6.3565 2.3026 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 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 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 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9518 1051.8560 1072.3423 Red. masses -- 2.8536 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6117 5.3943 82.5873 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 -0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 0.01 16 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.11 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 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2183 1111.3768 1163.9634 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4121 4.7886 9.4415 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 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 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 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6616 1191.3273 1198.8591 Red. masses -- 1.1789 1.1627 1.9783 Frc consts -- 0.9797 0.9723 1.6752 IR Inten -- 65.2348 0.0072 235.7401 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 -0.13 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 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 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 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 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5689 1233.9274 1290.5972 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8116 3.6959 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 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 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 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0125 1324.0207 1370.2930 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5260 9.8595 0.9090 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 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 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 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 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 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1406 1459.6429 1461.2533 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7884 5.4397 58.7576 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 0.00 -0.12 0.00 -0.02 0.00 -0.03 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 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 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 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5666 1518.1603 1539.0064 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7033 0.8049 9.8826 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9763 1573.4717 1613.1444 Red. masses -- 2.6960 1.2341 3.8025 Frc consts -- 3.9103 1.8003 5.8299 IR Inten -- 18.6327 1.2043 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 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 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 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 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 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 18 1 -0.23 0.00 -0.35 0.38 0.00 0.57 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 0.66 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 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7294 3016.4980 3032.3253 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6989 36.2191 76.5050 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 0.15 0.42 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 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 0.49 -0.16 -0.14 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 15 6 -0.07 0.00 0.04 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 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4132 3058.2803 3111.4638 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7171 54.7739 40.9704 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 0.54 -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 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.36 -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 -0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3528 3163.3305 3182.8042 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0053 2.4062 29.6857 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 -0.11 0.16 -0.26 0.31 -0.49 9 1 -0.08 0.62 0.03 -0.09 0.67 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 0.09 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6366 3240.2277 3259.6097 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3588 8.2293 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 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887011806.420241945.92771 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.85 189.69 233.98 241.17 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.20 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.10 1383.32 1383.72 1398.66 1450.48 1463.07 1474.68 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.46 4340.06 4362.83 4364.40 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133101D-72 -72.875819 -167.802774 Total V=0 0.126437D+17 16.101873 37.075933 Vib (Bot) 0.279881D-86 -86.553027 -199.295709 Vib (Bot) 1 0.313256D+01 0.495899 1.141849 Vib (Bot) 2 0.184308D+01 0.265544 0.611438 Vib (Bot) 3 0.154558D+01 0.189090 0.435397 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120317D+01 0.080327 0.184959 Vib (Bot) 6 0.845951D+00 -0.072655 -0.167294 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458611D+00 -0.338555 -0.779553 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191170 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252124 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265867D+03 2.424665 5.582998 Vib (V=0) 1 0.367221D+01 0.564927 1.300793 Vib (V=0) 2 0.240970D+01 0.381962 0.879501 Vib (V=0) 3 0.212444D+01 0.327244 0.753508 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180293D+01 0.255978 0.589411 Vib (V=0) 6 0.148267D+01 0.171043 0.393842 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809629 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001382 0.000000644 0.000000437 2 6 0.000000723 0.000000295 0.000000822 3 6 -0.000000276 -0.000001052 -0.000003046 4 6 -0.000000247 0.000001411 -0.000000786 5 6 -0.000000753 -0.000001348 -0.000000928 6 6 -0.000000460 -0.000001442 -0.000001554 7 1 0.000001398 -0.000000022 0.000000019 8 1 0.000001380 0.000000097 -0.000000011 9 1 -0.000000144 -0.000000058 -0.000000679 10 1 -0.000001254 0.000000672 0.000000007 11 1 -0.000000733 -0.000000258 -0.000000536 12 1 0.000000577 -0.000000021 -0.000000561 13 1 -0.000000197 -0.000000168 -0.000001706 14 1 -0.000000210 -0.000000077 -0.000001547 15 6 0.000001339 0.000004911 0.000001442 16 6 -0.000002007 0.000000444 0.000000974 17 6 0.000002071 0.000000720 -0.000000717 18 1 -0.000000403 0.000001534 0.000001857 19 1 -0.000000034 0.000000606 0.000000862 20 1 -0.000001717 0.000000304 0.000000135 21 1 0.000000461 -0.000000575 0.000001603 22 8 0.000001175 -0.000003251 0.000003377 23 8 -0.000002071 -0.000003366 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003808 RMS 0.000000538 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 --- -0.02929 0.00054 0.00207 0.00297 0.00356 Eigenvalues --- 0.00830 0.01109 0.01328 0.01414 0.01638 Eigenvalues --- 0.01762 0.01969 0.02248 0.02470 0.02768 Eigenvalues --- 0.03131 0.03501 0.03727 0.03879 0.04224 Eigenvalues --- 0.04245 0.04589 0.05128 0.05210 0.05822 Eigenvalues --- 0.05902 0.07165 0.07462 0.08431 0.08851 Eigenvalues --- 0.09331 0.09841 0.10571 0.11475 0.11724 Eigenvalues --- 0.11860 0.12936 0.13592 0.16267 0.18360 Eigenvalues --- 0.22673 0.24333 0.26588 0.26765 0.28220 Eigenvalues --- 0.29743 0.31289 0.32136 0.32669 0.32838 Eigenvalues --- 0.33158 0.33458 0.34628 0.35369 0.35386 Eigenvalues --- 0.35478 0.35795 0.35960 0.37096 0.40551 Eigenvalues --- 0.42274 0.43212 0.44128 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D89 1 -0.57492 -0.53643 -0.16794 0.16601 0.15090 D86 D5 D11 D17 D47 1 -0.14443 0.12445 -0.12256 0.11974 -0.11510 Angle between quadratic step and forces= 79.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 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 4.34838 0.00000 0.00000 -0.00006 -0.00006 4.34832 R9 2.94355 0.00000 0.00000 0.00001 0.00001 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 2.07553 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 4.34825 0.00000 0.00000 0.00008 0.00008 4.34832 R17 4.42198 0.00000 0.00000 0.00001 0.00001 4.42199 R18 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R20 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R21 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R22 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R23 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R24 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R26 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 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 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64391 0.00000 0.00000 0.00002 0.00002 1.64394 A12 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A16 1.93666 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 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77315 0.00000 0.00000 -0.00003 -0.00003 1.77312 A32 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A33 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A34 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A36 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A37 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A38 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A39 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A40 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A41 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A42 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A43 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A44 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A45 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A46 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A47 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A48 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A49 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A50 1.81538 0.00000 0.00000 0.00003 0.00003 1.81541 A51 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A52 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D3 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D6 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D7 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D8 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D9 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D10 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D11 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D14 2.81020 0.00000 0.00000 -0.00001 -0.00001 2.81018 D15 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D16 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D17 0.55041 0.00000 0.00000 0.00006 0.00006 0.55048 D18 2.72536 0.00000 0.00000 0.00007 0.00007 2.72543 D19 -1.55816 0.00000 0.00000 0.00007 0.00007 -1.55809 D20 -3.00539 0.00000 0.00000 0.00005 0.00005 -3.00534 D21 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D22 1.16923 0.00000 0.00000 0.00005 0.00005 1.16928 D23 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21342 D24 0.96150 0.00000 0.00000 0.00003 0.00003 0.96153 D25 2.96117 0.00000 0.00000 0.00003 0.00003 2.96120 D26 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D27 3.03984 0.00000 0.00000 0.00003 0.00003 3.03987 D28 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D29 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D30 -1.11978 0.00000 0.00000 0.00003 0.00003 -1.11975 D31 3.12499 0.00000 0.00000 0.00003 0.00003 3.12502 D32 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D33 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D34 -1.11273 0.00000 0.00000 0.00003 0.00003 -1.11270 D35 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D36 2.16740 0.00000 0.00000 -0.00008 -0.00008 2.16732 D37 -2.09724 0.00000 0.00000 -0.00008 -0.00008 -2.09732 D38 -2.16724 0.00000 0.00000 -0.00008 -0.00008 -2.16732 D39 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D40 2.01863 0.00000 0.00000 -0.00008 -0.00008 2.01855 D41 2.09740 0.00000 0.00000 -0.00008 -0.00008 2.09732 D42 -2.01847 0.00000 0.00000 -0.00008 -0.00008 -2.01855 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D44 -0.61978 0.00000 0.00000 -0.00002 -0.00002 -0.61980 D45 1.57373 0.00000 0.00000 -0.00002 -0.00002 1.57371 D46 -2.64954 0.00000 0.00000 -0.00002 -0.00002 -2.64956 D47 -0.55054 0.00000 0.00000 0.00006 0.00006 -0.55048 D48 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D49 1.21339 0.00000 0.00000 0.00003 0.00003 1.21342 D50 -2.72548 0.00000 0.00000 0.00006 0.00006 -2.72543 D51 0.83036 0.00000 0.00000 0.00003 0.00003 0.83039 D52 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D53 1.55803 0.00000 0.00000 0.00006 0.00006 1.55809 D54 -1.16932 0.00000 0.00000 0.00003 0.00003 -1.16928 D55 -2.96123 0.00000 0.00000 0.00003 0.00003 -2.96120 D56 0.99648 0.00000 0.00000 0.00003 0.00003 0.99651 D57 -3.03990 0.00000 0.00000 0.00004 0.00004 -3.03987 D58 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D59 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D60 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D61 -3.12506 0.00000 0.00000 0.00004 0.00004 -3.12502 D62 3.11062 0.00000 0.00000 0.00004 0.00004 3.11066 D63 -0.92576 0.00000 0.00000 0.00004 0.00004 -0.92572 D64 1.11265 0.00000 0.00000 0.00005 0.00005 1.11270 D65 -0.34155 0.00000 0.00000 0.00005 0.00005 -0.34149 D66 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78325 D67 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D68 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D69 -1.78330 0.00000 0.00000 0.00005 0.00005 -1.78325 D70 2.37599 0.00000 0.00000 0.00005 0.00005 2.37604 D71 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D74 1.91800 0.00000 0.00000 -0.00005 -0.00005 1.91794 D75 1.77289 0.00000 0.00000 -0.00004 -0.00004 1.77285 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 -2.59234 0.00000 0.00000 -0.00006 -0.00006 -2.59240 D78 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D79 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59239 D80 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D81 0.64760 0.00000 0.00000 -0.00002 -0.00002 0.64757 D82 -1.28038 0.00000 0.00000 -0.00002 -0.00002 -1.28041 D83 2.44537 0.00000 0.00000 -0.00004 -0.00004 2.44533 D84 -2.16065 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D85 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D86 2.47174 0.00000 0.00000 0.00001 0.00001 2.47174 D87 2.16059 0.00000 0.00000 0.00006 0.00006 2.16065 D88 0.18710 0.00000 0.00000 0.00007 0.00007 0.18717 D89 -2.47179 0.00000 0.00000 0.00005 0.00005 -2.47174 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.771560D-10 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(3,16) 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(6,17) 2.301 -DE/DX = 0.0 ! ! R17 R(10,19) 2.34 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R21 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R24 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R26 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7622 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1311 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6694 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3152 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1894 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.482 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1651 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0583 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9625 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1842 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3236 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8255 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9625 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1842 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1649 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0579 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.324 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6685 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0003 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3175 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1918 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4795 -DE/DX = 0.0 ! ! A31 A(4,10,19) 101.5938 -DE/DX = 0.0 ! ! A32 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A33 A(18,15,22) 109.8899 -DE/DX = 0.0 ! ! A34 A(18,15,23) 109.8909 -DE/DX = 0.0 ! ! A35 A(21,15,22) 109.5617 -DE/DX = 0.0 ! ! A36 A(21,15,23) 109.5605 -DE/DX = 0.0 ! ! A37 A(22,15,23) 107.2924 -DE/DX = 0.0 ! ! A38 A(3,16,17) 107.0503 -DE/DX = 0.0 ! ! A39 A(3,16,19) 88.5825 -DE/DX = 0.0 ! ! A40 A(3,16,23) 102.2642 -DE/DX = 0.0 ! ! A41 A(17,16,19) 127.2471 -DE/DX = 0.0 ! ! A42 A(17,16,23) 108.951 -DE/DX = 0.0 ! ! A43 A(19,16,23) 116.4617 -DE/DX = 0.0 ! ! A44 A(6,17,16) 107.0505 -DE/DX = 0.0 ! ! A45 A(6,17,20) 88.5828 -DE/DX = 0.0 ! ! A46 A(6,17,22) 102.2639 -DE/DX = 0.0 ! ! A47 A(16,17,20) 127.2469 -DE/DX = 0.0 ! ! A48 A(16,17,22) 108.9514 -DE/DX = 0.0 ! ! A49 A(20,17,22) 116.4613 -DE/DX = 0.0 ! ! A50 A(10,19,16) 104.0136 -DE/DX = 0.0 ! ! A51 A(15,22,17) 105.8383 -DE/DX = 0.0 ! ! A52 A(15,23,16) 105.8378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7566 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7554 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2873 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.157 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0258 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0107 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4551 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6762 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2857 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1561 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.0233 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0123 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4542 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6787 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5363 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1515 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2757 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1959 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5807 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9921 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5256 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0897 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6624 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.0977 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1699 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.377 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.5739 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.1585 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0486 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2294 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0382 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7547 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0046 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1827 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1628 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1736 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0044 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.659 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1723 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6496 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0049 -DE/DX = 0.0 ! ! D44 D(3,4,10,19) -35.5105 -DE/DX = 0.0 ! ! D45 D(5,4,10,19) 90.1681 -DE/DX = 0.0 ! ! D46 D(14,4,10,19) -151.8077 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.5435 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.1912 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 69.5224 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.1587 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5761 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -55.0928 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.2684 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9969 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -169.6657 -DE/DX = 0.0 ! ! D56 D(1,6,17,16) 57.094 -DE/DX = 0.0 ! ! D57 D(1,6,17,20) -174.1737 -DE/DX = 0.0 ! ! D58 D(1,6,17,22) -57.3811 -DE/DX = 0.0 ! ! D59 D(5,6,17,16) -64.5776 -DE/DX = 0.0 ! ! D60 D(5,6,17,20) 64.1548 -DE/DX = 0.0 ! ! D61 D(5,6,17,22) -179.0527 -DE/DX = 0.0 ! ! D62 D(12,6,17,16) 178.2254 -DE/DX = 0.0 ! ! D63 D(12,6,17,20) -53.0422 -DE/DX = 0.0 ! ! D64 D(12,6,17,22) 63.7503 -DE/DX = 0.0 ! ! D65 D(4,10,19,16) -19.5691 -DE/DX = 0.0 ! ! D66 D(18,15,22,17) 102.1775 -DE/DX = 0.0 ! ! D67 D(21,15,22,17) -136.1319 -DE/DX = 0.0 ! ! D68 D(23,15,22,17) -17.2666 -DE/DX = 0.0 ! ! D69 D(18,15,23,16) -102.1756 -DE/DX = 0.0 ! ! D70 D(21,15,23,16) 136.134 -DE/DX = 0.0 ! ! D71 D(22,15,23,16) 17.268 -DE/DX = 0.0 ! ! D72 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D73 D(3,16,17,20) -101.5752 -DE/DX = 0.0 ! ! D74 D(3,16,17,22) 109.893 -DE/DX = 0.0 ! ! D75 D(19,16,17,6) 101.5793 -DE/DX = 0.0 ! ! D76 D(19,16,17,20) 0.0018 -DE/DX = 0.0 ! ! D77 D(19,16,17,22) -148.53 -DE/DX = 0.0 ! ! D78 D(23,16,17,6) -109.8884 -DE/DX = 0.0 ! ! D79 D(23,16,17,20) 148.5341 -DE/DX = 0.0 ! ! D80 D(23,16,17,22) 0.0023 -DE/DX = 0.0 ! ! D81 D(3,16,19,10) 37.1045 -DE/DX = 0.0 ! ! D82 D(17,16,19,10) -73.3606 -DE/DX = 0.0 ! ! D83 D(23,16,19,10) 140.1095 -DE/DX = 0.0 ! ! D84 D(3,16,23,15) -123.7959 -DE/DX = 0.0 ! ! D85 D(17,16,23,15) -10.7233 -DE/DX = 0.0 ! ! D86 D(19,16,23,15) 141.62 -DE/DX = 0.0 ! ! D87 D(6,17,22,15) 123.7927 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) 10.7198 -DE/DX = 0.0 ! ! D89 D(20,17,22,15) -141.6231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|JH6415|07- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.05946756,-0.5384488922,0.0715 850485|C,0.0968041448,0.8719969409,0.0342879203|C,0.4576049377,1.49233 39585,-1.1476859557|C,1.4665205432,0.8530301728,-2.0790778207|C,1.4253 664029,-0.7035384269,-2.0378715396|C,0.3853287031,-1.2385385017,-1.075 4761256|H,-0.4359769251,-1.0435137447,0.8969224626|H,-0.3700843047,1.4 454284852,0.8311124774|H,0.3497413416,2.5726801143,-1.2312288344|H,1.3 237294771,1.2228983838,-3.1033431812|H,1.2618907825,-1.1189883271,-3.0 413585489|H,0.2203983579,-2.3145759016,-1.1019995986|H,2.4074909333,-1 .0824746514,-1.7231764849|H,2.4677502019,1.1956811344,-1.7835704625|C, 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ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:47:16 2018.