Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B 3LYP.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46697 -1.13959 -0.24326 O 2.15484 0.00006 0.21849 C 1.46689 1.13965 -0.24328 C 0.27724 0.70421 -1.02619 C 0.2773 -0.70426 -1.02619 H -0.1423 -1.34901 -1.80255 H -0.14245 1.34891 -1.80254 O 1.94937 2.21963 0.05779 O 1.94954 -2.21953 0.05784 C -2.40174 0.76154 -0.51565 C -2.40169 -0.76144 -0.51587 C -1.30349 -1.3573 0.29689 C -0.84601 -0.69873 1.436 C -0.84594 0.69851 1.43607 C -1.3034 1.35723 0.29703 H -2.35268 1.14456 -1.56957 H -3.37631 -1.12963 -0.08845 H -1.15349 -2.44433 0.1916 H -0.3489 -1.25456 2.24552 H -0.34873 1.25421 2.24562 H -1.1533 2.44425 0.19184 H -3.37628 1.12955 -0.08788 H -2.35236 -1.14414 -1.56989 Add virtual bond connecting atoms C12 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms C15 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.22D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(6,23) 2.2317 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.2318 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4905 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.1006 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.1006 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0173 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2187 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7618 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9646 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0172 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2188 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.7618 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9991 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.5121 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 100.0163 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.1493 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 107.5793 calculate D2E/DX2 analytically ! ! A13 A(7,4,15) 88.6157 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.999 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.5109 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 100.0229 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.1505 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.5759 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 88.6136 calculate D2E/DX2 analytically ! ! A20 A(5,6,23) 104.5957 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 104.6035 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 113.56 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 109.9445 calculate D2E/DX2 analytically ! ! A24 A(11,10,22) 109.0794 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 110.0817 calculate D2E/DX2 analytically ! ! A26 A(15,10,22) 107.4563 calculate D2E/DX2 analytically ! ! A27 A(16,10,22) 106.4384 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 113.5602 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 109.0795 calculate D2E/DX2 analytically ! ! A30 A(10,11,23) 109.9436 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 107.4573 calculate D2E/DX2 analytically ! ! A32 A(12,11,23) 110.0813 calculate D2E/DX2 analytically ! ! A33 A(17,11,23) 106.4383 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 94.8334 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 96.7467 calculate D2E/DX2 analytically ! ! A36 A(5,12,18) 98.0414 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.9239 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 116.2561 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 119.9727 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 118.2171 calculate D2E/DX2 analytically ! ! A41 A(12,13,19) 120.7312 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 120.328 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 118.2166 calculate D2E/DX2 analytically ! ! A44 A(13,14,20) 120.3281 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 120.7316 calculate D2E/DX2 analytically ! ! A46 A(4,15,10) 94.8363 calculate D2E/DX2 analytically ! ! A47 A(4,15,14) 96.7484 calculate D2E/DX2 analytically ! ! A48 A(4,15,21) 98.0403 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 119.9215 calculate D2E/DX2 analytically ! ! A50 A(10,15,21) 116.257 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 119.9729 calculate D2E/DX2 analytically ! ! A52 A(7,16,10) 99.936 calculate D2E/DX2 analytically ! ! A53 A(6,23,11) 99.9465 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5283 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.0092 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3243 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 153.9816 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -111.6808 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.0914 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -25.434 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 68.9035 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5289 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -179.0086 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.3259 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -153.9832 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) 111.6804 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.0899 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 25.4326 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) -68.9039 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0009 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -151.7407 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 106.7236 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 151.7434 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0018 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,12) -101.5339 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,1) -106.7159 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 101.5425 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,12) 0.0068 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,16) -139.6095 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,16) 72.094 calculate D2E/DX2 analytically ! ! D28 D(15,4,7,16) -38.7907 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,10) -174.9707 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,14) -54.0334 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,21) 67.6204 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,10) -63.4164 calculate D2E/DX2 analytically ! ! D33 D(5,4,15,14) 57.5209 calculate D2E/DX2 analytically ! ! D34 D(5,4,15,21) 179.1747 calculate D2E/DX2 analytically ! ! D35 D(7,4,15,10) 64.2681 calculate D2E/DX2 analytically ! ! D36 D(7,4,15,14) -174.7946 calculate D2E/DX2 analytically ! ! D37 D(7,4,15,21) -53.1408 calculate D2E/DX2 analytically ! ! D38 D(1,5,6,23) 139.6291 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,23) -72.0749 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,23) 38.8041 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,11) 174.9622 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,13) 54.0233 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,18) -67.6302 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,11) 63.4064 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -57.5325 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,18) -179.1859 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,11) -64.2778 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,13) 174.7833 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,18) 53.1299 calculate D2E/DX2 analytically ! ! D50 D(5,6,23,11) -20.1505 calculate D2E/DX2 analytically ! ! D51 D(4,7,16,10) 20.1234 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 0.0126 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) 119.8226 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,23) -123.8156 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,12) 123.8417 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,17) -116.3483 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,23) 0.0135 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,12) -119.7959 calculate D2E/DX2 analytically ! ! D59 D(22,10,11,17) 0.0141 calculate D2E/DX2 analytically ! ! D60 D(22,10,11,23) 116.376 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,4) 68.4293 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,14) -32.2179 calculate D2E/DX2 analytically ! ! D63 D(11,10,15,21) 169.8643 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,4) -55.3251 calculate D2E/DX2 analytically ! ! D65 D(16,10,15,14) -155.9724 calculate D2E/DX2 analytically ! ! D66 D(16,10,15,21) 46.1099 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,4) -170.8441 calculate D2E/DX2 analytically ! ! D68 D(22,10,15,14) 88.5086 calculate D2E/DX2 analytically ! ! D69 D(22,10,15,21) -69.4091 calculate D2E/DX2 analytically ! ! D70 D(11,10,16,7) -92.0212 calculate D2E/DX2 analytically ! ! D71 D(15,10,16,7) 33.8099 calculate D2E/DX2 analytically ! ! D72 D(22,10,16,7) 149.9694 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,5) -68.445 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) 32.199 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,18) -169.8797 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,5) 170.8274 calculate D2E/DX2 analytically ! ! D77 D(17,11,12,13) -88.5286 calculate D2E/DX2 analytically ! ! D78 D(17,11,12,18) 69.3927 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,5) 55.3081 calculate D2E/DX2 analytically ! ! D80 D(23,11,12,13) 155.9521 calculate D2E/DX2 analytically ! ! D81 D(23,11,12,18) -46.1266 calculate D2E/DX2 analytically ! ! D82 D(10,11,23,6) 92.0381 calculate D2E/DX2 analytically ! ! D83 D(12,11,23,6) -33.7924 calculate D2E/DX2 analytically ! ! D84 D(17,11,23,6) -149.9529 calculate D2E/DX2 analytically ! ! D85 D(5,12,13,14) 65.8827 calculate D2E/DX2 analytically ! ! D86 D(5,12,13,19) -104.4022 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,14) -33.672 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,19) 156.0431 calculate D2E/DX2 analytically ! ! D89 D(18,12,13,14) 169.229 calculate D2E/DX2 analytically ! ! D90 D(18,12,13,19) -1.0558 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 0.0024 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -170.3229 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) 170.3279 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) 0.0026 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,4) -65.8835 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,10) 33.6751 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,21) -169.2296 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,4) 104.4011 calculate D2E/DX2 analytically ! ! D99 D(20,14,15,10) -156.0403 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,21) 1.055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466974 -1.139593 -0.243261 2 8 0 2.154842 0.000059 0.218494 3 6 0 1.466888 1.139651 -0.243279 4 6 0 0.277243 0.704214 -1.026188 5 6 0 0.277304 -0.704261 -1.026189 6 1 0 -0.142305 -1.349008 -1.802547 7 1 0 -0.142451 1.348906 -1.802542 8 8 0 1.949372 2.219628 0.057792 9 8 0 1.949536 -2.219528 0.057837 10 6 0 -2.401741 0.761536 -0.515652 11 6 0 -2.401694 -0.761435 -0.515869 12 6 0 -1.303490 -1.357301 0.296885 13 6 0 -0.846015 -0.698728 1.436002 14 6 0 -0.845941 0.698507 1.436070 15 6 0 -1.303396 1.357230 0.297030 16 1 0 -2.352678 1.144559 -1.569565 17 1 0 -3.376311 -1.129630 -0.088446 18 1 0 -1.153490 -2.444328 0.191604 19 1 0 -0.348900 -1.254557 2.245521 20 1 0 -0.348731 1.254206 2.245620 21 1 0 -1.153299 2.444253 0.191841 22 1 0 -3.376277 1.129547 -0.087883 23 1 0 -2.352358 -1.144138 -1.569886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408966 0.000000 4 C 2.329820 2.360179 1.489230 0.000000 5 C 1.489230 2.360181 2.329822 1.408475 0.000000 6 H 2.250557 3.343871 3.348768 2.234832 1.092933 7 H 3.348766 3.343880 2.250569 1.092930 2.234818 8 O 3.407009 2.234845 1.220568 2.503499 3.538355 9 O 1.220568 2.234844 3.407008 3.538353 2.503499 10 C 4.319195 4.677742 3.896595 2.727799 3.096206 11 C 3.896654 4.677733 4.319070 3.096007 2.727770 12 C 2.831012 3.715997 3.768493 2.915319 2.162382 13 C 2.892094 3.312970 3.398403 3.048333 2.706337 14 C 3.398285 3.312857 2.892058 2.706343 3.048304 15 C 3.768420 3.715844 2.830857 2.162350 2.915350 16 H 4.643940 4.982447 4.043284 2.721332 3.260399 17 H 4.845769 5.653677 5.350719 4.194139 3.795946 18 H 2.959438 4.113492 4.460988 3.666515 2.560864 19 H 3.082962 3.457112 3.901723 3.864314 3.376247 20 H 3.901486 3.456878 3.082891 3.376250 3.864227 21 H 4.460841 4.113222 2.959172 2.560817 3.666519 22 H 5.350722 5.653573 4.845668 3.795989 4.194273 23 H 4.043174 4.982203 4.643514 3.259880 2.721070 6 7 8 9 10 6 H 0.000000 7 H 2.697914 0.000000 8 O 4.535542 2.931676 0.000000 9 O 2.931661 4.535542 4.439156 0.000000 10 C 3.348962 2.665611 4.624614 5.305586 0.000000 11 C 2.665637 3.348619 5.305431 4.624757 1.522971 12 C 2.399174 3.616513 4.840734 3.373835 2.521080 13 C 3.377317 3.895636 4.269714 3.468037 2.891645 14 C 3.895647 3.377355 3.468031 4.269561 2.496739 15 C 3.616640 2.399180 3.373643 4.840659 1.490525 16 H 3.340345 2.231847 4.723526 5.698646 1.122429 17 H 3.666751 4.420308 6.292998 5.438192 2.169977 18 H 2.489751 4.403118 5.603405 3.114033 3.512251 19 H 4.054437 4.817412 4.705122 3.316616 3.987840 20 H 4.817364 4.054521 3.316611 4.704812 3.475946 21 H 4.403240 2.489812 3.113679 5.603249 2.211491 22 H 4.420620 3.666852 5.438018 6.292998 1.126117 23 H 2.231689 3.339624 5.698170 4.723584 2.178404 11 12 13 14 15 11 C 0.000000 12 C 1.490529 0.000000 13 C 2.496772 1.393050 0.000000 14 C 2.891689 2.394460 1.397235 0.000000 15 C 2.521072 2.714531 2.394456 1.393052 0.000000 16 H 2.178415 3.292983 3.834211 3.391616 2.151836 17 H 1.126116 2.120590 2.985300 3.474048 3.260375 18 H 2.211484 1.102367 2.165684 3.394215 3.805973 19 H 3.475976 2.172322 1.100632 2.171801 3.395455 20 H 3.987893 3.395453 2.171802 1.100632 2.172327 21 H 3.512233 3.805970 3.394214 2.165688 1.102367 22 H 2.169976 3.260200 3.473765 2.985101 2.120574 23 H 1.122429 2.151836 3.391581 3.834111 3.292801 16 17 18 19 20 16 H 0.000000 17 H 2.900599 0.000000 18 H 4.173713 2.597651 0.000000 19 H 4.932116 3.824687 2.506291 0.000000 20 H 4.310854 4.505195 4.306481 2.508763 0.000000 21 H 2.496050 4.218173 4.888581 4.306490 2.506302 22 H 1.800934 2.259177 4.217995 4.504857 3.824502 23 H 2.288697 1.800932 2.496122 4.310843 4.932004 21 22 23 21 H 0.000000 22 H 2.597755 0.000000 23 H 4.173485 2.900756 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466974 -1.139593 -0.243261 2 8 0 2.154842 0.000059 0.218494 3 6 0 1.466888 1.139651 -0.243279 4 6 0 0.277243 0.704214 -1.026188 5 6 0 0.277304 -0.704261 -1.026189 6 1 0 -0.142305 -1.349008 -1.802547 7 1 0 -0.142451 1.348906 -1.802542 8 8 0 1.949372 2.219628 0.057792 9 8 0 1.949536 -2.219528 0.057837 10 6 0 -2.401741 0.761536 -0.515652 11 6 0 -2.401694 -0.761435 -0.515869 12 6 0 -1.303490 -1.357301 0.296885 13 6 0 -0.846015 -0.698728 1.436002 14 6 0 -0.845941 0.698507 1.436070 15 6 0 -1.303396 1.357230 0.297030 16 1 0 -2.352678 1.144559 -1.569565 17 1 0 -3.376311 -1.129630 -0.088446 18 1 0 -1.153490 -2.444328 0.191604 19 1 0 -0.348900 -1.254557 2.245521 20 1 0 -0.348731 1.254206 2.245620 21 1 0 -1.153299 2.444253 0.191841 22 1 0 -3.376277 1.129547 -0.087883 23 1 0 -2.352358 -1.144138 -1.569886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578032 0.8581308 0.6509685 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5191267687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671561136 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-01 1.78D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-03 1.01D-02. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-05 7.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-07 3.77D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-10 1.52D-06. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-13 5.10D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23270 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22222 -10.21137 -10.21082 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88518 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64027 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49577 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42109 -0.39534 -0.39228 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24773 Alpha virt. eigenvalues -- -0.06251 -0.05625 0.01074 0.04501 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13494 Alpha virt. eigenvalues -- 0.13558 0.14866 0.16614 0.16977 0.17182 Alpha virt. eigenvalues -- 0.19119 0.21459 0.21596 0.22229 0.25201 Alpha virt. eigenvalues -- 0.27490 0.28180 0.29997 0.31302 0.38227 Alpha virt. eigenvalues -- 0.39912 0.41625 0.44839 0.45190 0.46610 Alpha virt. eigenvalues -- 0.48349 0.50126 0.52746 0.53591 0.54225 Alpha virt. eigenvalues -- 0.55816 0.56412 0.57448 0.59502 0.61925 Alpha virt. eigenvalues -- 0.62184 0.64067 0.65037 0.65399 0.67185 Alpha virt. eigenvalues -- 0.69723 0.71830 0.73809 0.75506 0.77844 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80656 0.81106 0.81906 Alpha virt. eigenvalues -- 0.82647 0.83119 0.83546 0.84204 0.85170 Alpha virt. eigenvalues -- 0.85877 0.86680 0.89545 0.89676 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98150 1.00028 1.02018 Alpha virt. eigenvalues -- 1.03847 1.05672 1.06832 1.07409 1.08326 Alpha virt. eigenvalues -- 1.13800 1.16531 1.18808 1.20715 1.23727 Alpha virt. eigenvalues -- 1.24799 1.34645 1.35170 1.35395 1.38805 Alpha virt. eigenvalues -- 1.41218 1.41814 1.42894 1.45460 1.49300 Alpha virt. eigenvalues -- 1.50457 1.53759 1.55061 1.63602 1.63893 Alpha virt. eigenvalues -- 1.67080 1.72683 1.74110 1.74498 1.75813 Alpha virt. eigenvalues -- 1.76637 1.79673 1.80884 1.81910 1.83504 Alpha virt. eigenvalues -- 1.83510 1.85628 1.86088 1.87627 1.90425 Alpha virt. eigenvalues -- 1.92788 1.94042 1.97983 1.99225 2.02166 Alpha virt. eigenvalues -- 2.03921 2.04558 2.06165 2.07398 2.11824 Alpha virt. eigenvalues -- 2.12718 2.14609 2.21586 2.21692 2.26783 Alpha virt. eigenvalues -- 2.26855 2.28630 2.30127 2.32533 2.34741 Alpha virt. eigenvalues -- 2.38048 2.39143 2.41982 2.42178 2.44307 Alpha virt. eigenvalues -- 2.52344 2.57023 2.58452 2.62081 2.64500 Alpha virt. eigenvalues -- 2.65603 2.66219 2.67682 2.68542 2.70081 Alpha virt. eigenvalues -- 2.71778 2.76369 2.81117 2.87464 2.91526 Alpha virt. eigenvalues -- 2.99012 3.02166 3.10649 3.13160 3.21273 Alpha virt. eigenvalues -- 4.03968 4.09918 4.12340 4.18839 4.23816 Alpha virt. eigenvalues -- 4.36260 4.41474 4.42522 4.52076 4.54427 Alpha virt. eigenvalues -- 4.56303 4.76866 4.93632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.347858 0.219050 -0.026910 -0.026982 0.303242 -0.023723 2 O 0.219050 8.345070 0.219047 -0.091167 -0.091170 0.002134 3 C -0.026910 0.219047 4.347849 0.303245 -0.026981 0.003186 4 C -0.026982 -0.091167 0.303245 5.427765 0.360606 -0.028810 5 C 0.303242 -0.091170 -0.026981 0.360606 5.427765 0.355225 6 H -0.023723 0.002134 0.003186 -0.028810 0.355225 0.520865 7 H 0.003186 0.002134 -0.023724 0.355227 -0.028810 -0.002786 8 O 0.000584 -0.078192 0.598593 -0.066713 0.002924 -0.000026 9 O 0.598595 -0.078192 0.000584 0.002923 -0.066712 0.000168 10 C 0.000132 -0.000014 0.001277 -0.019756 -0.012851 -0.000568 11 C 0.001277 -0.000014 0.000132 -0.012855 -0.019759 -0.004229 12 C -0.012068 -0.001260 0.000403 -0.023935 0.126051 -0.013894 13 C -0.004644 0.002515 -0.001311 -0.039006 -0.008364 0.000249 14 C -0.001311 0.002519 -0.004645 -0.008368 -0.039008 0.000961 15 C 0.000403 -0.001262 -0.012067 0.126048 -0.023932 0.001357 16 H -0.000031 0.000000 0.000374 -0.007592 0.001527 -0.000402 17 H -0.000045 0.000000 0.000005 0.000193 0.002831 0.000080 18 H -0.000021 0.000080 -0.000036 0.001804 -0.016985 -0.000487 19 H 0.001815 -0.000332 -0.000083 0.000054 0.000768 -0.000099 20 H -0.000083 -0.000332 0.001816 0.000768 0.000054 0.000009 21 H -0.000036 0.000080 -0.000021 -0.016990 0.001804 -0.000056 22 H 0.000005 0.000000 -0.000045 0.002831 0.000193 0.000019 23 H 0.000374 0.000000 -0.000031 0.001529 -0.007596 0.006168 7 8 9 10 11 12 1 C 0.003186 0.000584 0.598595 0.000132 0.001277 -0.012068 2 O 0.002134 -0.078192 -0.078192 -0.000014 -0.000014 -0.001260 3 C -0.023724 0.598593 0.000584 0.001277 0.000132 0.000403 4 C 0.355227 -0.066713 0.002923 -0.019756 -0.012855 -0.023935 5 C -0.028810 0.002924 -0.066712 -0.012851 -0.019759 0.126051 6 H -0.002786 -0.000026 0.000168 -0.000568 -0.004229 -0.013894 7 H 0.520868 0.000168 -0.000026 -0.004226 -0.000569 0.001357 8 O 0.000168 8.012541 -0.000041 0.000091 0.000000 0.000021 9 O -0.000026 -0.000041 8.012533 0.000000 0.000091 -0.002205 10 C -0.004226 0.000091 0.000000 5.076311 0.326607 -0.034011 11 C -0.000569 0.000000 0.000091 0.326607 5.076329 0.373106 12 C 0.001357 0.000021 -0.002205 -0.034011 0.373106 4.996296 13 C 0.000961 0.000150 -0.002488 -0.028818 -0.032820 0.524868 14 C 0.000250 -0.002489 0.000150 -0.032823 -0.028824 -0.041437 15 C -0.013896 -0.002206 0.000021 0.373109 -0.034007 -0.022788 16 H 0.006167 0.000003 0.000000 0.364408 -0.033348 0.001795 17 H 0.000019 0.000000 -0.000001 -0.033668 0.371551 -0.036548 18 H -0.000056 0.000000 0.002967 0.005078 -0.045557 0.365022 19 H 0.000009 0.000002 0.000360 -0.000099 0.004942 -0.046668 20 H -0.000099 0.000360 0.000002 0.004942 -0.000099 0.005408 21 H -0.000487 0.002971 0.000000 -0.045555 0.005078 0.000205 22 H 0.000080 -0.000001 0.000000 0.371552 -0.033670 0.001862 23 H -0.000403 0.000000 0.000003 -0.033349 0.364403 -0.036351 13 14 15 16 17 18 1 C -0.004644 -0.001311 0.000403 -0.000031 -0.000045 -0.000021 2 O 0.002515 0.002519 -0.001262 0.000000 0.000000 0.000080 3 C -0.001311 -0.004645 -0.012067 0.000374 0.000005 -0.000036 4 C -0.039006 -0.008368 0.126048 -0.007592 0.000193 0.001804 5 C -0.008364 -0.039008 -0.023932 0.001527 0.002831 -0.016985 6 H 0.000249 0.000961 0.001357 -0.000402 0.000080 -0.000487 7 H 0.000961 0.000250 -0.013896 0.006167 0.000019 -0.000056 8 O 0.000150 -0.002489 -0.002206 0.000003 0.000000 0.000000 9 O -0.002488 0.000150 0.000021 0.000000 -0.000001 0.002967 10 C -0.028818 -0.032823 0.373109 0.364408 -0.033668 0.005078 11 C -0.032820 -0.028824 -0.034007 -0.033348 0.371551 -0.045557 12 C 0.524868 -0.041437 -0.022788 0.001795 -0.036548 0.365022 13 C 4.902212 0.542496 -0.041441 0.000720 -0.005289 -0.035902 14 C 0.542496 4.902248 0.524853 0.003855 0.001893 0.006225 15 C -0.041441 0.524853 4.996328 -0.036348 0.001864 0.000205 16 H 0.000720 0.003855 -0.036348 0.596068 0.004484 -0.000168 17 H -0.005289 0.001893 0.001864 0.004484 0.576379 -0.001212 18 H -0.035902 0.006225 0.000205 -0.000168 -0.001212 0.555322 19 H 0.371825 -0.043627 0.005408 0.000013 -0.000089 -0.006021 20 H -0.043626 0.371825 -0.046668 -0.000143 0.000003 -0.000111 21 H 0.006225 -0.035902 0.365020 -0.001695 -0.000108 0.000000 22 H 0.001895 -0.005293 -0.036553 -0.033846 -0.012929 -0.000108 23 H 0.003854 0.000720 0.001793 -0.011639 -0.033847 -0.001692 19 20 21 22 23 1 C 0.001815 -0.000083 -0.000036 0.000005 0.000374 2 O -0.000332 -0.000332 0.000080 0.000000 0.000000 3 C -0.000083 0.001816 -0.000021 -0.000045 -0.000031 4 C 0.000054 0.000768 -0.016990 0.002831 0.001529 5 C 0.000768 0.000054 0.001804 0.000193 -0.007596 6 H -0.000099 0.000009 -0.000056 0.000019 0.006168 7 H 0.000009 -0.000099 -0.000487 0.000080 -0.000403 8 O 0.000002 0.000360 0.002971 -0.000001 0.000000 9 O 0.000360 0.000002 0.000000 0.000000 0.000003 10 C -0.000099 0.004942 -0.045555 0.371552 -0.033349 11 C 0.004942 -0.000099 0.005078 -0.033670 0.364403 12 C -0.046668 0.005408 0.000205 0.001862 -0.036351 13 C 0.371825 -0.043626 0.006225 0.001895 0.003854 14 C -0.043627 0.371825 -0.035902 -0.005293 0.000720 15 C 0.005408 -0.046668 0.365020 -0.036553 0.001793 16 H 0.000013 -0.000143 -0.001695 -0.033846 -0.011639 17 H -0.000089 0.000003 -0.000108 -0.012929 -0.033847 18 H -0.006021 -0.000111 0.000000 -0.000108 -0.001692 19 H 0.551769 -0.005981 -0.000111 0.000003 -0.000143 20 H -0.005981 0.551765 -0.006020 -0.000089 0.000013 21 H -0.000111 -0.006020 0.555316 -0.001211 -0.000168 22 H 0.000003 -0.000089 -0.001211 0.576385 0.004486 23 H -0.000143 0.000013 -0.000168 0.004486 0.596080 Mulliken charges: 1 1 C 0.619333 2 O -0.450695 3 C 0.619342 4 C -0.240819 5 C -0.240823 6 H 0.184659 7 H 0.184656 8 O -0.468739 9 O -0.468734 10 C -0.277767 11 C -0.277763 12 C -0.125228 13 C -0.114263 14 C -0.114270 15 C -0.125242 16 H 0.145800 17 H 0.164434 18 H 0.171654 19 H 0.166285 20 H 0.166288 21 H 0.171662 22 H 0.164434 23 H 0.145798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.619333 2 O -0.450695 3 C 0.619342 4 C -0.056163 5 C -0.056164 8 O -0.468739 9 O -0.468734 10 C 0.032467 11 C 0.032469 12 C 0.046426 13 C 0.052022 14 C 0.052018 15 C 0.046420 APT charges: 1 1 C -0.425894 2 O -0.074105 3 C -0.425883 4 C -0.565742 5 C -0.565759 6 H 0.523631 7 H 0.523616 8 O 0.397480 9 O 0.397499 10 C -0.993008 11 C -0.992958 12 C -0.450383 13 C -0.510521 14 C -0.510524 15 C -0.450358 16 H 0.409479 17 H 0.628396 18 H 0.506284 19 H 0.517387 20 H 0.517363 21 H 0.506256 22 H 0.628348 23 H 0.409394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.425894 2 O -0.074105 3 C -0.425883 4 C -0.042126 5 C -0.042128 8 O 0.397480 9 O 0.397499 10 C 0.044820 11 C 0.044833 12 C 0.055901 13 C 0.006865 14 C 0.006839 15 C 0.055899 Electronic spatial extent (au): = 1899.7487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5283 Y= -0.0003 Z= -1.5906 Tot= 6.7192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4596 YY= -82.1997 ZZ= -69.3110 XY= 0.0002 XZ= -0.6194 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4695 YY= -4.2096 ZZ= 8.6791 XY= 0.0002 XZ= -0.6194 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4367 YYY= -0.0031 ZZZ= 1.9456 XYY= -27.9515 XXY= 0.0010 XXZ= -8.4512 XZZ= 8.4982 YZZ= 0.0000 YYZ= -1.8208 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.2318 YYYY= -838.6781 ZZZZ= -357.5827 XXXY= 0.0065 XXXZ= -7.6640 YYYX= 0.0001 YYYZ= 0.0004 ZZZX= 15.3225 ZZZY= -0.0014 XXYY= -393.0368 XXZZ= -278.4675 YYZZ= -179.0959 XXYZ= 0.0011 YYXZ= -0.8496 ZZXY= -0.0012 N-N= 8.175191267687D+02 E-N=-3.062189934162D+03 KE= 6.068796807624D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.279 0.001 225.964 -13.705 0.001 167.639 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 0.035753591 -0.020574868 0.012652818 2 8 -0.032199595 -0.000001183 -0.011695457 3 6 0.035753457 0.020577252 0.012648907 4 6 -0.000708900 0.010397322 0.001302787 5 6 -0.000709416 -0.010398872 0.001301757 6 1 0.007127708 0.004849114 0.003319540 7 1 0.007128624 -0.004845870 0.003318265 8 8 -0.024715689 -0.015895468 -0.015464748 9 8 -0.024716979 0.015893866 -0.015465901 10 6 -0.023807540 0.020320596 -0.014120694 11 6 -0.023802766 -0.020316432 -0.014132229 12 6 0.019285095 -0.012892596 -0.007510350 13 6 -0.002474081 0.003243107 0.021394049 14 6 -0.002472783 -0.003244338 0.021392066 15 6 0.019285560 0.012891710 -0.007507632 16 1 -0.003631511 -0.002423963 0.015858305 17 1 0.013870929 0.003042822 -0.007572036 18 1 -0.002233812 0.009140606 0.004302083 19 1 -0.002364016 0.004865913 -0.008303314 20 1 -0.002365945 -0.004865095 -0.008302966 21 1 -0.002234732 -0.009141221 0.004301746 22 1 0.013869311 -0.003039140 -0.007576046 23 1 -0.003636509 0.002416738 0.015859048 ------------------------------------------------------------------- Cartesian Forces: Max 0.035753591 RMS 0.013966431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027650974 RMS 0.005994325 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 --- -0.02768 0.00074 0.00163 0.00521 0.00708 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02631 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04148 0.04426 0.04575 Eigenvalues --- 0.05128 0.05737 0.06038 0.07040 0.07280 Eigenvalues --- 0.07938 0.09271 0.10661 0.11613 0.11948 Eigenvalues --- 0.12504 0.13134 0.15144 0.16612 0.22757 Eigenvalues --- 0.23065 0.23267 0.24432 0.25525 0.25681 Eigenvalues --- 0.26148 0.27746 0.28192 0.28930 0.29240 Eigenvalues --- 0.31306 0.32626 0.32733 0.32936 0.33000 Eigenvalues --- 0.33374 0.33450 0.34109 0.40289 0.41606 Eigenvalues --- 0.43900 0.80584 0.81747 Eigenvectors required to have negative eigenvalues: R11 R9 D96 D87 D74 1 0.51367 0.51365 -0.15037 0.15037 -0.14415 D62 D99 D88 D18 D20 1 0.14414 -0.14222 0.14221 -0.13961 0.13958 RFO step: Lambda0=1.501442294D-03 Lambda=-2.09814233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02887990 RMS(Int)= 0.00070982 Iteration 2 RMS(Cart)= 0.00075177 RMS(Int)= 0.00018273 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00563 0.00000 -0.01706 -0.01700 2.64556 R2 2.81424 -0.00874 0.00000 -0.01697 -0.01699 2.79724 R3 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R4 2.66256 -0.00563 0.00000 -0.01706 -0.01700 2.64556 R5 2.81424 -0.00874 0.00000 -0.01697 -0.01699 2.79724 R6 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R7 2.66163 0.00577 0.00000 -0.02252 -0.02249 2.63914 R8 2.06534 -0.00735 0.00000 -0.01872 -0.01869 2.04665 R9 4.08625 0.00074 0.00000 0.13883 0.13892 4.22516 R10 2.06534 -0.00735 0.00000 -0.01873 -0.01869 2.04665 R11 4.08631 0.00074 0.00000 0.13881 0.13889 4.22520 R12 4.21728 0.00304 0.00000 0.05510 0.05512 4.27240 R13 4.21758 0.00305 0.00000 0.05511 0.05513 4.27271 R14 2.87800 0.01300 0.00000 0.04905 0.04912 2.92712 R15 2.81668 0.01094 0.00000 0.03513 0.03507 2.85175 R16 2.12108 -0.01488 0.00000 -0.04524 -0.04530 2.07578 R17 2.12805 -0.01587 0.00000 -0.04740 -0.04740 2.08065 R18 2.81669 0.01094 0.00000 0.03513 0.03507 2.85176 R19 2.12805 -0.01587 0.00000 -0.04740 -0.04740 2.08065 R20 2.12108 -0.01487 0.00000 -0.04524 -0.04530 2.07578 R21 2.63248 0.01145 0.00000 -0.00261 -0.00270 2.62979 R22 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05850 R23 2.64039 -0.00318 0.00000 0.00711 0.00692 2.64732 R24 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R25 2.63249 0.01145 0.00000 -0.00261 -0.00270 2.62978 R26 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R27 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05850 A1 1.90271 -0.00738 0.00000 -0.01902 -0.01947 1.88324 A2 2.02840 0.02489 0.00000 0.07720 0.07732 2.10571 A3 2.35204 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A4 1.88434 0.01161 0.00000 0.02256 0.02215 1.90649 A5 1.90271 -0.00738 0.00000 -0.01902 -0.01947 1.88324 A6 2.02840 0.02489 0.00000 0.07720 0.07731 2.10571 A7 2.35204 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A8 1.86749 0.00156 0.00000 0.00746 0.00732 1.87481 A9 2.10333 -0.00287 0.00000 -0.00720 -0.00732 2.09601 A10 1.74561 -0.00054 0.00000 -0.01335 -0.01333 1.73228 A11 2.20172 0.00101 0.00000 0.01170 0.01160 2.21332 A12 1.87761 0.00032 0.00000 -0.00386 -0.00387 1.87375 A13 1.54664 0.00039 0.00000 -0.00842 -0.00836 1.53828 A14 1.86748 0.00156 0.00000 0.00746 0.00732 1.87481 A15 2.10331 -0.00287 0.00000 -0.00719 -0.00731 2.09600 A16 1.74573 -0.00055 0.00000 -0.01336 -0.01334 1.73239 A17 2.20174 0.00101 0.00000 0.01170 0.01159 2.21333 A18 1.87755 0.00032 0.00000 -0.00385 -0.00386 1.87370 A19 1.54660 0.00039 0.00000 -0.00842 -0.00836 1.53823 A20 1.82554 0.00031 0.00000 0.00543 0.00543 1.83097 A21 1.82568 0.00031 0.00000 0.00542 0.00541 1.83109 A22 1.98200 -0.00252 0.00000 -0.00887 -0.00895 1.97305 A23 1.91889 0.00153 0.00000 0.01064 0.01054 1.92943 A24 1.90379 0.00195 0.00000 0.00604 0.00616 1.90995 A25 1.92129 0.00037 0.00000 0.00289 0.00297 1.92426 A26 1.87547 0.00026 0.00000 -0.00316 -0.00315 1.87232 A27 1.85770 -0.00155 0.00000 -0.00787 -0.00789 1.84981 A28 1.98200 -0.00252 0.00000 -0.00888 -0.00895 1.97305 A29 1.90380 0.00195 0.00000 0.00604 0.00616 1.90995 A30 1.91888 0.00153 0.00000 0.01065 0.01054 1.92942 A31 1.87548 0.00026 0.00000 -0.00316 -0.00315 1.87234 A32 1.92128 0.00037 0.00000 0.00289 0.00297 1.92425 A33 1.85770 -0.00155 0.00000 -0.00787 -0.00789 1.84980 A34 1.65516 -0.00217 0.00000 -0.01855 -0.01873 1.63643 A35 1.68855 0.00436 0.00000 0.02103 0.02100 1.70955 A36 1.71115 0.00047 0.00000 0.00131 0.00156 1.71270 A37 2.09307 0.00082 0.00000 0.00326 0.00347 2.09654 A38 2.02905 -0.00143 0.00000 0.00394 0.00394 2.03299 A39 2.09392 -0.00047 0.00000 -0.00890 -0.00909 2.08483 A40 2.06328 0.00023 0.00000 0.00575 0.00560 2.06887 A41 2.10716 -0.00046 0.00000 -0.00723 -0.00746 2.09970 A42 2.10012 -0.00019 0.00000 -0.00416 -0.00442 2.09570 A43 2.06327 0.00023 0.00000 0.00575 0.00560 2.06887 A44 2.10012 -0.00019 0.00000 -0.00416 -0.00443 2.09569 A45 2.10716 -0.00046 0.00000 -0.00723 -0.00746 2.09971 A46 1.65521 -0.00217 0.00000 -0.01855 -0.01873 1.63647 A47 1.68858 0.00436 0.00000 0.02103 0.02100 1.70958 A48 1.71113 0.00047 0.00000 0.00131 0.00156 1.71268 A49 2.09302 0.00082 0.00000 0.00327 0.00347 2.09650 A50 2.02907 -0.00143 0.00000 0.00394 0.00394 2.03300 A51 2.09392 -0.00047 0.00000 -0.00890 -0.00908 2.08484 A52 1.74421 0.00201 0.00000 0.02239 0.02235 1.76656 A53 1.74439 0.00201 0.00000 0.02238 0.02234 1.76674 D1 -0.00922 -0.00276 0.00000 -0.05183 -0.05243 -0.06165 D2 3.12430 -0.00140 0.00000 -0.03398 -0.03305 3.09125 D3 0.00566 0.00166 0.00000 0.03179 0.03172 0.03738 D4 2.68749 0.00154 0.00000 0.05863 0.05838 2.74586 D5 -1.94920 0.00103 0.00000 0.03901 0.03904 -1.91016 D6 -3.12573 -0.00036 0.00000 0.00826 0.00856 -3.11718 D7 -0.44391 -0.00048 0.00000 0.03510 0.03521 -0.40870 D8 1.20259 -0.00099 0.00000 0.01548 0.01587 1.21847 D9 0.00923 0.00276 0.00000 0.05183 0.05243 0.06166 D10 -3.12429 0.00140 0.00000 0.03398 0.03305 -3.09124 D11 -0.00569 -0.00166 0.00000 -0.03180 -0.03173 -0.03742 D12 -2.68751 -0.00154 0.00000 -0.05864 -0.05838 -2.74590 D13 1.94919 -0.00103 0.00000 -0.03902 -0.03906 1.91013 D14 3.12571 0.00036 0.00000 -0.00826 -0.00856 3.11715 D15 0.44388 0.00048 0.00000 -0.03510 -0.03521 0.40867 D16 -1.20260 0.00099 0.00000 -0.01549 -0.01589 -1.21848 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 -2.64838 0.00143 0.00000 -0.02226 -0.02241 -2.67079 D19 1.86268 0.00018 0.00000 -0.01351 -0.01357 1.84910 D20 2.64842 -0.00143 0.00000 0.02226 0.02241 2.67083 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -1.77210 -0.00125 0.00000 0.00875 0.00883 -1.76327 D23 -1.86254 -0.00018 0.00000 0.01351 0.01358 -1.84897 D24 1.77225 0.00125 0.00000 -0.00876 -0.00884 1.76341 D25 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D26 -2.43665 0.00035 0.00000 0.03118 0.03082 -2.40582 D27 1.25828 0.00066 0.00000 0.00157 0.00132 1.25960 D28 -0.67703 -0.00031 0.00000 0.01000 0.00987 -0.66716 D29 -3.05381 -0.00509 0.00000 -0.01939 -0.01919 -3.07301 D30 -0.94306 -0.00392 0.00000 -0.01599 -0.01584 -0.95890 D31 1.18020 -0.00327 0.00000 -0.01988 -0.01974 1.16046 D32 -1.10682 -0.00350 0.00000 -0.01791 -0.01779 -1.12462 D33 1.00393 -0.00233 0.00000 -0.01451 -0.01444 0.98949 D34 3.12719 -0.00168 0.00000 -0.01840 -0.01833 3.10885 D35 1.12169 -0.00220 0.00000 -0.00942 -0.00935 1.11234 D36 -3.05074 -0.00103 0.00000 -0.00602 -0.00600 -3.05674 D37 -0.92748 -0.00037 0.00000 -0.00991 -0.00989 -0.93738 D38 2.43699 -0.00035 0.00000 -0.03121 -0.03085 2.40614 D39 -1.25794 -0.00066 0.00000 -0.00159 -0.00134 -1.25929 D40 0.67726 0.00030 0.00000 -0.01001 -0.00988 0.66738 D41 3.05367 0.00509 0.00000 0.01939 0.01919 3.07286 D42 0.94288 0.00392 0.00000 0.01599 0.01584 0.95872 D43 -1.18037 0.00327 0.00000 0.01988 0.01974 -1.16063 D44 1.10665 0.00350 0.00000 0.01791 0.01779 1.12444 D45 -1.00413 0.00233 0.00000 0.01451 0.01444 -0.98969 D46 -3.12738 0.00168 0.00000 0.01840 0.01833 -3.10905 D47 -1.12186 0.00220 0.00000 0.00942 0.00936 -1.11250 D48 3.05054 0.00103 0.00000 0.00602 0.00600 3.05655 D49 0.92729 0.00037 0.00000 0.00991 0.00990 0.93719 D50 -0.35169 0.00089 0.00000 0.00065 0.00093 -0.35076 D51 0.35122 -0.00089 0.00000 -0.00064 -0.00092 0.35030 D52 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D53 2.09130 0.00005 0.00000 -0.00554 -0.00552 2.08578 D54 -2.16099 0.00017 0.00000 -0.00551 -0.00543 -2.16642 D55 2.16145 -0.00018 0.00000 0.00549 0.00541 2.16685 D56 -2.03066 -0.00012 0.00000 -0.00004 -0.00010 -2.03076 D57 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D58 -2.09083 -0.00005 0.00000 0.00552 0.00550 -2.08534 D59 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D60 2.03114 0.00012 0.00000 0.00002 0.00008 2.03122 D61 1.19432 0.00139 0.00000 0.01598 0.01572 1.21004 D62 -0.56231 -0.00256 0.00000 0.00190 0.00179 -0.56052 D63 2.96469 0.00053 0.00000 0.00854 0.00842 2.97311 D64 -0.96561 0.00094 0.00000 0.00627 0.00617 -0.95943 D65 -2.72223 -0.00301 0.00000 -0.00781 -0.00775 -2.72999 D66 0.80477 0.00008 0.00000 -0.00118 -0.00113 0.80364 D67 -2.98179 0.00244 0.00000 0.01584 0.01572 -2.96607 D68 1.54477 -0.00151 0.00000 0.00176 0.00179 1.54656 D69 -1.21142 0.00158 0.00000 0.00840 0.00842 -1.20300 D70 -1.60607 0.00213 0.00000 0.01950 0.01962 -1.58645 D71 0.59009 0.00025 0.00000 0.01778 0.01782 0.60792 D72 2.61746 -0.00011 0.00000 0.01118 0.01127 2.62873 D73 -1.19459 -0.00140 0.00000 -0.01597 -0.01571 -1.21030 D74 0.56198 0.00256 0.00000 -0.00189 -0.00178 0.56020 D75 -2.96496 -0.00053 0.00000 -0.00853 -0.00841 -2.97337 D76 2.98150 -0.00244 0.00000 -0.01583 -0.01571 2.96579 D77 -1.54512 0.00151 0.00000 -0.00174 -0.00178 -1.54690 D78 1.21113 -0.00158 0.00000 -0.00839 -0.00841 1.20272 D79 0.96531 -0.00094 0.00000 -0.00625 -0.00616 0.95915 D80 2.72188 0.00301 0.00000 0.00784 0.00778 2.72965 D81 -0.80506 -0.00008 0.00000 0.00119 0.00114 -0.80392 D82 1.60637 -0.00213 0.00000 -0.01951 -0.01963 1.58674 D83 -0.58979 -0.00025 0.00000 -0.01779 -0.01784 -0.60762 D84 -2.61717 0.00011 0.00000 -0.01119 -0.01128 -2.62845 D85 1.14987 -0.00327 0.00000 -0.01101 -0.01122 1.13865 D86 -1.82216 -0.00051 0.00000 0.02692 0.02679 -1.79537 D87 -0.58769 -0.00353 0.00000 -0.00263 -0.00270 -0.59039 D88 2.72347 -0.00077 0.00000 0.03530 0.03531 2.75877 D89 2.95360 -0.00013 0.00000 0.00130 0.00115 2.95475 D90 -0.01843 0.00263 0.00000 0.03923 0.03916 0.02073 D91 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D92 -2.97270 0.00278 0.00000 0.03808 0.03822 -2.93447 D93 2.97278 -0.00278 0.00000 -0.03809 -0.03823 2.93455 D94 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D95 -1.14988 0.00327 0.00000 0.01101 0.01122 -1.13866 D96 0.58774 0.00353 0.00000 0.00263 0.00270 0.59044 D97 -2.95361 0.00013 0.00000 -0.00130 -0.00115 -2.95476 D98 1.82214 0.00051 0.00000 -0.02691 -0.02678 1.79536 D99 -2.72342 0.00077 0.00000 -0.03530 -0.03531 -2.75872 D100 0.01841 -0.00263 0.00000 -0.03922 -0.03915 -0.02074 Item Value Threshold Converged? Maximum Force 0.027651 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.131431 0.001800 NO RMS Displacement 0.028842 0.001200 NO Predicted change in Energy=-1.055722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491389 -1.141362 -0.265886 2 8 0 2.136080 0.000059 0.225489 3 6 0 1.491310 1.141425 -0.265912 4 6 0 0.317538 0.698267 -1.051390 5 6 0 0.317595 -0.698306 -1.051388 6 1 0 -0.105844 -1.347314 -1.808003 7 1 0 -0.105981 1.347226 -1.808002 8 8 0 1.910697 2.240001 -0.011758 9 8 0 1.910846 -2.239904 -0.011700 10 6 0 -2.408849 0.774534 -0.521976 11 6 0 -2.408799 -0.774432 -0.522195 12 6 0 -1.310837 -1.365311 0.327913 13 6 0 -0.878690 -0.700562 1.471578 14 6 0 -0.878619 0.700337 1.471651 15 6 0 -1.310749 1.365240 0.328068 16 1 0 -2.344260 1.160234 -1.548459 17 1 0 -3.366298 -1.140823 -0.120670 18 1 0 -1.155001 -2.439983 0.241940 19 1 0 -0.371776 -1.246045 2.265342 20 1 0 -0.371619 1.245686 2.265452 21 1 0 -1.154820 2.439906 0.242190 22 1 0 -3.366277 1.140747 -0.120119 23 1 0 -2.343954 -1.159830 -1.548776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399971 0.000000 3 C 2.282787 1.399971 0.000000 4 C 2.319306 2.329165 1.480238 0.000000 5 C 1.480238 2.329166 2.319307 1.396573 0.000000 6 H 2.229730 3.313114 3.335081 2.221738 1.083041 7 H 3.335084 3.313123 2.229738 1.083041 2.221729 8 O 3.416726 2.263719 1.203058 2.448659 3.500350 9 O 1.203058 2.263719 3.416726 3.500348 2.448658 10 C 4.352941 4.670642 3.925738 2.778359 3.143729 11 C 3.925786 4.670631 4.352820 3.143534 2.778321 12 C 2.873190 3.708904 3.806361 2.968575 2.235881 13 C 2.971592 3.336533 3.468240 3.122987 2.792215 14 C 3.468116 3.336423 2.971574 2.792226 3.122956 15 C 3.806285 3.708756 2.873054 2.235860 2.968606 16 H 4.653444 4.956445 4.044364 2.746936 3.284314 17 H 4.859857 5.630062 5.368995 4.221272 3.825327 18 H 2.991268 4.096986 4.481893 3.699958 2.621962 19 H 3.144751 3.464552 3.946942 3.905920 3.431611 20 H 3.946704 3.464331 3.144707 3.431624 3.905836 21 H 4.481745 4.096725 2.991025 2.621925 3.699962 22 H 5.369003 5.629969 4.859775 3.825381 4.221409 23 H 4.044255 4.956215 4.653038 3.283818 2.746679 6 7 8 9 10 6 H 0.000000 7 H 2.694540 0.000000 8 O 4.490185 2.844386 0.000000 9 O 2.844374 4.490189 4.479905 0.000000 10 C 3.385252 2.699081 4.589814 5.292162 0.000000 11 C 2.699092 3.384924 5.292013 4.589940 1.548967 12 C 2.452441 3.656729 4.846848 3.355517 2.550858 13 C 3.430922 3.942862 4.316003 3.514427 2.914026 14 C 3.942865 3.430970 3.514449 4.315838 2.514290 15 C 3.656848 2.452465 3.355354 4.846769 1.509083 16 H 3.371300 2.261022 4.651022 5.659372 1.098455 17 H 3.676994 4.434766 6.268055 5.391484 2.178611 18 H 2.548906 4.432343 5.600457 3.082821 3.533953 19 H 4.083272 4.836097 4.748409 3.373876 4.000193 20 H 4.836044 4.083369 3.373917 4.748095 3.484544 21 H 4.432457 2.548981 3.082507 5.600302 2.220360 22 H 4.435067 3.677107 5.391341 6.268061 1.101031 23 H 2.260859 3.370616 5.658916 4.651073 2.190957 11 12 13 14 15 11 C 0.000000 12 C 1.509086 0.000000 13 C 2.514323 1.391622 0.000000 14 C 2.914072 2.400386 1.400899 0.000000 15 C 2.550854 2.730551 2.400380 1.391622 0.000000 16 H 2.190963 3.311663 3.838109 3.388314 2.152098 17 H 1.101030 2.115783 2.986180 3.480503 3.272155 18 H 2.220354 1.089310 2.148009 3.383812 3.809383 19 H 3.484572 2.156315 1.088382 2.162230 3.384303 20 H 4.000245 3.384302 2.162230 1.088382 2.156320 21 H 3.533938 3.809378 3.383811 2.148012 1.089310 22 H 2.178610 3.271986 3.480231 2.985989 2.115766 23 H 1.098456 2.152095 3.388283 3.838021 3.311500 16 17 18 19 20 16 H 0.000000 17 H 2.894479 0.000000 18 H 4.193021 2.590200 0.000000 19 H 4.921987 3.830311 2.476507 0.000000 20 H 4.294710 4.511885 4.276967 2.491731 0.000000 21 H 2.501750 4.224206 4.879889 4.276977 2.476520 22 H 1.756432 2.281570 4.224034 4.511567 3.830136 23 H 2.320064 1.756427 2.501812 4.294696 4.921885 21 22 23 21 H 0.000000 22 H 2.590294 0.000000 23 H 4.192815 2.894626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502458 -1.141366 -0.221126 2 8 0 2.135087 0.000051 0.285693 3 6 0 1.502387 1.141421 -0.221145 4 6 0 0.347942 0.698270 -1.034767 5 6 0 0.347996 -0.698303 -1.034770 6 1 0 -0.057033 -1.347307 -1.801401 7 1 0 -0.057162 1.347233 -1.801393 8 8 0 1.915511 2.239995 0.043076 9 8 0 1.915645 -2.239910 0.043120 10 6 0 -2.390444 0.774543 -0.571410 11 6 0 -2.390394 -0.774424 -0.571634 12 6 0 -1.313304 -1.365309 0.304763 13 6 0 -0.908926 -0.700565 1.458542 14 6 0 -0.908852 0.700333 1.458622 15 6 0 -1.313211 1.365242 0.304931 16 1 0 -2.301061 1.160246 -1.596031 17 1 0 -3.357320 -1.140813 -0.193372 18 1 0 -1.155438 -2.439981 0.222578 19 1 0 -0.421348 -1.246053 2.264326 20 1 0 -0.421186 1.245678 2.264450 21 1 0 -1.155249 2.439908 0.222852 22 1 0 -3.357305 1.140758 -0.192812 23 1 0 -2.300754 -1.159817 -1.596349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328955 0.8529100 0.6482294 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0738941800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000002 0.009377 0.000002 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682049922 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006237529 -0.001936585 0.001599799 2 8 -0.007176137 -0.000000228 0.000260683 3 6 0.006237988 0.001936921 0.001598773 4 6 -0.000591104 0.001744149 -0.000637583 5 6 -0.000591631 -0.001744534 -0.000637213 6 1 0.002014722 0.000937788 -0.000078825 7 1 0.002015279 -0.000936546 -0.000078809 8 8 -0.002643774 0.000095905 -0.002956746 9 8 -0.002643796 -0.000096217 -0.002956678 10 6 -0.004279164 0.003627308 -0.002174099 11 6 -0.004278443 -0.003626027 -0.002175838 12 6 0.006346026 -0.001192230 -0.002512459 13 6 -0.003554295 0.000458789 0.005233774 14 6 -0.003553032 -0.000459128 0.005233070 15 6 0.006344889 0.001192082 -0.002511226 16 1 -0.001355547 0.000450615 0.002350311 17 1 0.001574679 0.000253624 -0.000872630 18 1 -0.000776516 0.001073024 0.001639113 19 1 0.000616234 0.000738318 -0.001719857 20 1 0.000615495 -0.000738224 -0.001719563 21 1 -0.000776785 -0.001073101 0.001639271 22 1 0.001574441 -0.000252845 -0.000873577 23 1 -0.001357058 -0.000452857 0.002350308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007176137 RMS 0.002632552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797105 RMS 0.001047161 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 --- -0.02758 0.00074 0.00163 0.00521 0.00697 Eigenvalues --- 0.00834 0.00992 0.01411 0.01428 0.01496 Eigenvalues --- 0.01500 0.01656 0.02009 0.02170 0.02630 Eigenvalues --- 0.02868 0.02870 0.03231 0.03672 0.03815 Eigenvalues --- 0.03890 0.04022 0.04142 0.04424 0.04574 Eigenvalues --- 0.05126 0.05736 0.06040 0.06945 0.07278 Eigenvalues --- 0.07872 0.09236 0.10657 0.11604 0.11938 Eigenvalues --- 0.12495 0.13131 0.15142 0.16609 0.22663 Eigenvalues --- 0.23055 0.23263 0.24426 0.25521 0.25705 Eigenvalues --- 0.26205 0.27746 0.28359 0.28937 0.29235 Eigenvalues --- 0.31374 0.32605 0.32730 0.32936 0.33072 Eigenvalues --- 0.33373 0.33451 0.34092 0.40285 0.41594 Eigenvalues --- 0.43842 0.80583 0.82081 Eigenvectors required to have negative eigenvalues: R11 R9 D96 D87 D74 1 0.52008 0.52006 -0.14690 0.14690 -0.14016 D62 D99 D88 D18 D20 1 0.14016 -0.13962 0.13962 -0.13933 0.13931 RFO step: Lambda0=5.705201012D-05 Lambda=-2.48149775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02065970 RMS(Int)= 0.00085308 Iteration 2 RMS(Cart)= 0.00098125 RMS(Int)= 0.00026590 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00036 0.00000 -0.00094 -0.00087 2.64469 R2 2.79724 -0.00051 0.00000 -0.00154 -0.00156 2.79568 R3 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R4 2.64556 -0.00036 0.00000 -0.00093 -0.00087 2.64470 R5 2.79724 -0.00051 0.00000 -0.00154 -0.00156 2.79568 R6 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R7 2.63914 0.00145 0.00000 -0.00498 -0.00521 2.63393 R8 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R9 4.22516 0.00107 0.00000 0.04981 0.04989 4.27506 R10 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R11 4.22520 0.00107 0.00000 0.04974 0.04982 4.27502 R12 4.27240 0.00127 0.00000 0.11200 0.11206 4.38447 R13 4.27271 0.00127 0.00000 0.11193 0.11199 4.38471 R14 2.92712 0.00316 0.00000 0.01679 0.01700 2.94412 R15 2.85175 0.00247 0.00000 0.01093 0.01077 2.86253 R16 2.07578 -0.00173 0.00000 -0.00544 -0.00551 2.07027 R17 2.08065 -0.00177 0.00000 -0.00448 -0.00448 2.07617 R18 2.85176 0.00247 0.00000 0.01093 0.01077 2.86253 R19 2.08065 -0.00177 0.00000 -0.00448 -0.00448 2.07617 R20 2.07578 -0.00173 0.00000 -0.00544 -0.00551 2.07027 R21 2.62979 0.00229 0.00000 -0.00066 -0.00069 2.62910 R22 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R23 2.64732 -0.00056 0.00000 0.00281 0.00274 2.65005 R24 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R25 2.62978 0.00229 0.00000 -0.00066 -0.00069 2.62909 R26 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R27 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 A1 1.88324 -0.00147 0.00000 -0.00750 -0.00875 1.87449 A2 2.10571 0.00480 0.00000 0.01894 0.01956 2.12528 A3 2.29416 -0.00333 0.00000 -0.01143 -0.01081 2.28335 A4 1.90649 0.00222 0.00000 0.00419 0.00237 1.90885 A5 1.88324 -0.00147 0.00000 -0.00750 -0.00875 1.87449 A6 2.10571 0.00480 0.00000 0.01893 0.01956 2.12527 A7 2.29416 -0.00333 0.00000 -0.01143 -0.01080 2.28336 A8 1.87481 0.00031 0.00000 0.00202 0.00157 1.87637 A9 2.09601 -0.00065 0.00000 -0.00073 -0.00022 2.09579 A10 1.73228 -0.00017 0.00000 -0.01679 -0.01677 1.71551 A11 2.21332 0.00022 0.00000 -0.00174 -0.00180 2.21151 A12 1.87375 -0.00003 0.00000 -0.00284 -0.00284 1.87090 A13 1.53828 0.00033 0.00000 0.01757 0.01762 1.55590 A14 1.87481 0.00031 0.00000 0.00202 0.00156 1.87637 A15 2.09600 -0.00065 0.00000 -0.00073 -0.00022 2.09578 A16 1.73239 -0.00017 0.00000 -0.01682 -0.01680 1.71558 A17 2.21333 0.00022 0.00000 -0.00175 -0.00182 2.21152 A18 1.87370 -0.00003 0.00000 -0.00280 -0.00281 1.87089 A19 1.53823 0.00033 0.00000 0.01758 0.01764 1.55587 A20 1.83097 0.00000 0.00000 -0.01669 -0.01679 1.81418 A21 1.83109 0.00000 0.00000 -0.01673 -0.01683 1.81426 A22 1.97305 -0.00061 0.00000 -0.00445 -0.00454 1.96850 A23 1.92943 0.00045 0.00000 0.00986 0.01019 1.93962 A24 1.90995 0.00044 0.00000 -0.00071 -0.00080 1.90915 A25 1.92426 0.00000 0.00000 0.00287 0.00262 1.92688 A26 1.87232 0.00007 0.00000 -0.00352 -0.00345 1.86887 A27 1.84981 -0.00033 0.00000 -0.00454 -0.00457 1.84524 A28 1.97305 -0.00061 0.00000 -0.00445 -0.00454 1.96850 A29 1.90995 0.00044 0.00000 -0.00070 -0.00080 1.90915 A30 1.92942 0.00045 0.00000 0.00986 0.01019 1.93961 A31 1.87234 0.00007 0.00000 -0.00353 -0.00345 1.86888 A32 1.92425 0.00000 0.00000 0.00286 0.00262 1.92687 A33 1.84980 -0.00033 0.00000 -0.00454 -0.00457 1.84524 A34 1.63643 -0.00045 0.00000 0.00592 0.00588 1.64231 A35 1.70955 0.00152 0.00000 0.01778 0.01789 1.72744 A36 1.71270 0.00019 0.00000 0.00904 0.00911 1.72181 A37 2.09654 -0.00008 0.00000 -0.00790 -0.00801 2.08852 A38 2.03299 -0.00016 0.00000 0.00314 0.00295 2.03594 A39 2.08483 -0.00027 0.00000 -0.00812 -0.00844 2.07639 A40 2.06887 0.00006 0.00000 -0.00005 -0.00013 2.06874 A41 2.09970 -0.00022 0.00000 -0.00374 -0.00413 2.09557 A42 2.09570 -0.00006 0.00000 -0.00436 -0.00478 2.09092 A43 2.06887 0.00006 0.00000 -0.00004 -0.00013 2.06874 A44 2.09569 -0.00006 0.00000 -0.00436 -0.00478 2.09092 A45 2.09971 -0.00022 0.00000 -0.00374 -0.00413 2.09557 A46 1.63647 -0.00045 0.00000 0.00589 0.00585 1.64233 A47 1.70958 0.00152 0.00000 0.01776 0.01787 1.72745 A48 1.71268 0.00019 0.00000 0.00905 0.00911 1.72180 A49 2.09650 -0.00008 0.00000 -0.00789 -0.00800 2.08850 A50 2.03300 -0.00016 0.00000 0.00314 0.00295 2.03596 A51 2.08484 -0.00027 0.00000 -0.00812 -0.00844 2.07640 A52 1.76656 0.00042 0.00000 -0.00412 -0.00420 1.76236 A53 1.76674 0.00042 0.00000 -0.00418 -0.00426 1.76248 D1 -0.06165 -0.00144 0.00000 -0.09506 -0.09511 -0.15676 D2 3.09125 -0.00094 0.00000 -0.09542 -0.09557 2.99568 D3 0.03738 0.00082 0.00000 0.05754 0.05738 0.09476 D4 2.74586 0.00066 0.00000 0.05620 0.05597 2.80183 D5 -1.91016 0.00082 0.00000 0.06675 0.06667 -1.84349 D6 -3.11718 0.00031 0.00000 0.05822 0.05817 -3.05901 D7 -0.40870 0.00015 0.00000 0.05688 0.05676 -0.35194 D8 1.21847 0.00031 0.00000 0.06743 0.06746 1.28593 D9 0.06166 0.00144 0.00000 0.09506 0.09511 0.15677 D10 -3.09124 0.00094 0.00000 0.09542 0.09557 -2.99567 D11 -0.03742 -0.00082 0.00000 -0.05753 -0.05737 -0.09479 D12 -2.74590 -0.00066 0.00000 -0.05621 -0.05598 -2.80187 D13 1.91013 -0.00082 0.00000 -0.06676 -0.06668 1.84345 D14 3.11715 -0.00031 0.00000 -0.05822 -0.05817 3.05898 D15 0.40867 -0.00015 0.00000 -0.05689 -0.05677 0.35190 D16 -1.21848 -0.00031 0.00000 -0.06745 -0.06748 -1.28596 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 -2.67079 0.00045 0.00000 0.00102 0.00092 -2.66986 D19 1.84910 -0.00007 0.00000 -0.01929 -0.01943 1.82967 D20 2.67083 -0.00045 0.00000 -0.00101 -0.00092 2.66991 D21 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D22 -1.76327 -0.00052 0.00000 -0.02030 -0.02034 -1.78361 D23 -1.84897 0.00007 0.00000 0.01925 0.01940 -1.82957 D24 1.76341 0.00052 0.00000 0.02028 0.02032 1.78374 D25 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D26 -2.40582 0.00011 0.00000 0.02821 0.02777 -2.37805 D27 1.25960 0.00035 0.00000 0.02874 0.02845 1.28805 D28 -0.66716 0.00007 0.00000 0.01896 0.01861 -0.64855 D29 -3.07301 -0.00109 0.00000 0.00223 0.00247 -3.07053 D30 -0.95890 -0.00102 0.00000 -0.00178 -0.00144 -0.96034 D31 1.16046 -0.00087 0.00000 -0.00347 -0.00314 1.15732 D32 -1.12462 -0.00083 0.00000 -0.00315 -0.00327 -1.12788 D33 0.98949 -0.00076 0.00000 -0.00715 -0.00718 0.98231 D34 3.10885 -0.00061 0.00000 -0.00884 -0.00888 3.09997 D35 1.11234 -0.00048 0.00000 0.00095 0.00085 1.11318 D36 -3.05674 -0.00041 0.00000 -0.00305 -0.00306 -3.05981 D37 -0.93738 -0.00025 0.00000 -0.00474 -0.00477 -0.94214 D38 2.40614 -0.00011 0.00000 -0.02830 -0.02786 2.37828 D39 -1.25929 -0.00035 0.00000 -0.02885 -0.02856 -1.28784 D40 0.66738 -0.00007 0.00000 -0.01902 -0.01868 0.64871 D41 3.07286 0.00109 0.00000 -0.00219 -0.00244 3.07042 D42 0.95872 0.00102 0.00000 0.00182 0.00148 0.96020 D43 -1.16063 0.00087 0.00000 0.00351 0.00318 -1.15746 D44 1.12444 0.00083 0.00000 0.00319 0.00330 1.12775 D45 -0.98969 0.00076 0.00000 0.00720 0.00722 -0.98247 D46 -3.10905 0.00061 0.00000 0.00888 0.00892 -3.10013 D47 -1.11250 0.00048 0.00000 -0.00091 -0.00081 -1.11331 D48 3.05655 0.00041 0.00000 0.00310 0.00311 3.05966 D49 0.93719 0.00026 0.00000 0.00479 0.00481 0.94200 D50 -0.35076 0.00042 0.00000 0.02354 0.02344 -0.32732 D51 0.35030 -0.00042 0.00000 -0.02341 -0.02330 0.32700 D52 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D53 2.08578 -0.00001 0.00000 -0.00789 -0.00788 2.07790 D54 -2.16642 0.00010 0.00000 -0.00811 -0.00799 -2.17441 D55 2.16685 -0.00011 0.00000 0.00797 0.00785 2.17470 D56 -2.03076 -0.00011 0.00000 0.00015 0.00004 -2.03072 D57 0.00023 0.00000 0.00000 -0.00007 -0.00007 0.00016 D58 -2.08534 0.00001 0.00000 0.00775 0.00773 -2.07760 D59 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D60 2.03122 0.00011 0.00000 -0.00029 -0.00019 2.03103 D61 1.21004 0.00038 0.00000 0.00137 0.00143 1.21147 D62 -0.56052 -0.00111 0.00000 -0.02154 -0.02145 -0.58197 D63 2.97311 0.00033 0.00000 0.01517 0.01531 2.98842 D64 -0.95943 0.00024 0.00000 -0.01049 -0.01062 -0.97005 D65 -2.72999 -0.00125 0.00000 -0.03340 -0.03350 -2.76349 D66 0.80364 0.00019 0.00000 0.00331 0.00327 0.80691 D67 -2.96607 0.00060 0.00000 -0.00465 -0.00465 -2.97073 D68 1.54656 -0.00090 0.00000 -0.02755 -0.02754 1.51902 D69 -1.20300 0.00055 0.00000 0.00915 0.00923 -1.19377 D70 -1.58645 0.00061 0.00000 0.01100 0.01095 -1.57550 D71 0.60792 0.00015 0.00000 0.01447 0.01445 0.62237 D72 2.62873 0.00005 0.00000 0.00926 0.00919 2.63792 D73 -1.21030 -0.00038 0.00000 -0.00129 -0.00135 -1.21165 D74 0.56020 0.00111 0.00000 0.02165 0.02157 0.58177 D75 -2.97337 -0.00033 0.00000 -0.01510 -0.01524 -2.98861 D76 2.96579 -0.00060 0.00000 0.00472 0.00473 2.97052 D77 -1.54690 0.00090 0.00000 0.02767 0.02765 -1.51924 D78 1.20272 -0.00055 0.00000 -0.00908 -0.00915 1.19356 D79 0.95915 -0.00024 0.00000 0.01057 0.01070 0.96985 D80 2.72965 0.00125 0.00000 0.03351 0.03362 2.76327 D81 -0.80392 -0.00019 0.00000 -0.00323 -0.00319 -0.80711 D82 1.58674 -0.00061 0.00000 -0.01107 -0.01103 1.57571 D83 -0.60762 -0.00015 0.00000 -0.01455 -0.01453 -0.62215 D84 -2.62845 -0.00005 0.00000 -0.00933 -0.00926 -2.63771 D85 1.13865 -0.00100 0.00000 -0.00836 -0.00849 1.13016 D86 -1.79537 0.00021 0.00000 0.03626 0.03619 -1.75918 D87 -0.59039 -0.00138 0.00000 -0.02434 -0.02432 -0.61471 D88 2.75877 -0.00017 0.00000 0.02029 0.02036 2.77914 D89 2.95475 0.00008 0.00000 0.01100 0.01080 2.96555 D90 0.02073 0.00130 0.00000 0.05562 0.05548 0.07621 D91 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D92 -2.93447 0.00123 0.00000 0.04442 0.04446 -2.89001 D93 2.93455 -0.00123 0.00000 -0.04445 -0.04448 2.89007 D94 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D95 -1.13866 0.00100 0.00000 0.00837 0.00849 -1.13017 D96 0.59044 0.00138 0.00000 0.02430 0.02428 0.61472 D97 -2.95476 -0.00008 0.00000 -0.01099 -0.01079 -2.96555 D98 1.79536 -0.00021 0.00000 -0.03624 -0.03617 1.75919 D99 -2.75872 0.00017 0.00000 -0.02031 -0.02038 -2.77911 D100 -0.02074 -0.00130 0.00000 -0.05560 -0.05546 -0.07619 Item Value Threshold Converged? Maximum Force 0.004797 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.135701 0.001800 NO RMS Displacement 0.020657 0.001200 NO Predicted change in Energy=-1.389285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496435 -1.141952 -0.263026 2 8 0 2.079978 0.000037 0.297299 3 6 0 1.496386 1.142002 -0.263033 4 6 0 0.338540 0.696907 -1.069221 5 6 0 0.338576 -0.696911 -1.069229 6 1 0 -0.070127 -1.343471 -1.833942 7 1 0 -0.070223 1.343452 -1.833914 8 8 0 1.930659 2.243316 -0.052122 9 8 0 1.930746 -2.243249 -0.052104 10 6 0 -2.417289 0.779022 -0.520683 11 6 0 -2.417249 -0.778939 -0.520865 12 6 0 -1.309180 -1.365697 0.329117 13 6 0 -0.899497 -0.701282 1.480771 14 6 0 -0.899448 0.701066 1.480849 15 6 0 -1.309132 1.365633 0.329284 16 1 0 -2.365734 1.174102 -1.541204 17 1 0 -3.367949 -1.143696 -0.108337 18 1 0 -1.157359 -2.440312 0.258753 19 1 0 -0.372226 -1.241459 2.262616 20 1 0 -0.372124 1.241119 2.262743 21 1 0 -1.157244 2.440246 0.259025 22 1 0 -3.367941 1.143630 -0.107914 23 1 0 -2.365515 -1.173774 -1.541472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399509 0.000000 3 C 2.283954 1.399513 0.000000 4 C 2.317773 2.320692 1.479410 0.000000 5 C 1.479413 2.320693 2.317773 1.393818 0.000000 6 H 2.227667 3.312122 3.331560 2.216969 1.081603 7 H 3.331567 3.312129 2.227670 1.081602 2.216966 8 O 3.419513 2.275234 1.202485 2.441457 3.494877 9 O 1.202485 2.275233 3.419515 3.494877 2.441457 10 C 4.367351 4.636952 3.938906 2.811090 3.173968 11 C 3.938932 4.636945 4.367268 3.173829 2.811051 12 C 2.876138 3.654126 3.809251 2.987418 2.262244 13 C 2.995915 3.281726 3.489814 3.160716 2.834668 14 C 3.489710 3.281648 2.995926 2.834694 3.160687 15 C 3.809202 3.654031 2.876070 2.262263 2.987452 16 H 4.681259 4.952058 4.068257 2.786320 3.322159 17 H 4.866843 5.581450 5.376811 4.248433 3.855030 18 H 3.000102 4.054275 4.488607 3.720669 2.653452 19 H 3.143352 3.378919 3.943539 3.919641 3.450067 20 H 3.943356 3.378767 3.143359 3.450101 3.919579 21 H 4.488506 4.054096 2.999955 2.653458 3.720684 22 H 5.376812 5.581383 4.866800 3.855085 4.248528 23 H 4.068180 4.951901 4.680972 3.321804 2.786130 6 7 8 9 10 6 H 0.000000 7 H 2.686923 0.000000 8 O 4.476949 2.826317 0.000000 9 O 2.826312 4.476958 4.486565 0.000000 10 C 3.426193 2.748067 4.611763 5.315928 0.000000 11 C 2.748063 3.425956 5.315831 4.611833 1.557961 12 C 2.492904 3.681468 4.864862 3.378246 2.559274 13 C 3.476720 3.981930 4.362362 3.568983 2.915615 14 C 3.981928 3.476770 3.569039 4.362217 2.513175 15 C 3.681566 2.492953 3.378172 4.864802 1.514783 16 H 3.419602 2.320286 4.671143 5.688185 1.095541 17 H 3.727365 4.476440 6.288900 5.411871 2.184177 18 H 2.600866 4.458474 5.618618 3.109961 3.543876 19 H 4.108948 4.853301 4.775452 3.415434 4.001422 20 H 4.853261 4.109041 3.415525 4.775202 3.484780 21 H 4.458570 2.600955 3.109781 5.618506 2.226055 22 H 4.476653 3.727459 5.411801 6.288891 1.098662 23 H 2.320160 3.419110 5.687863 4.671172 2.204111 11 12 13 14 15 11 C 0.000000 12 C 1.514784 0.000000 13 C 2.513196 1.391257 0.000000 14 C 2.915647 2.401224 1.402348 0.000000 15 C 2.559271 2.731331 2.401221 1.391256 0.000000 16 H 2.204113 3.326407 3.846979 3.392132 2.156807 17 H 1.098661 2.116407 2.968881 3.467298 3.275206 18 H 2.226048 1.087565 2.141039 3.380576 3.809624 19 H 3.484797 2.152147 1.086778 2.159288 3.378238 20 H 4.001456 3.378236 2.159288 1.086778 2.152151 21 H 3.543867 3.809619 3.380576 2.141041 1.087565 22 H 2.184174 3.275090 3.467108 2.968752 2.116394 23 H 1.095541 2.156798 3.392111 3.846921 3.326299 16 17 18 19 20 16 H 0.000000 17 H 2.903400 0.000000 18 H 4.214736 2.588953 0.000000 19 H 4.927276 3.821692 2.463564 0.000000 20 H 4.295228 4.503813 4.264447 2.482578 0.000000 21 H 2.510855 4.226915 4.880558 4.264455 2.463575 22 H 1.749191 2.287326 4.226791 4.503595 3.821576 23 H 2.347876 1.749187 2.510890 4.295214 4.927207 21 22 23 21 H 0.000000 22 H 2.589023 0.000000 23 H 4.214599 2.903500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510056 -1.141959 -0.208045 2 8 0 2.076439 0.000028 0.369623 3 6 0 1.510020 1.141994 -0.208061 4 6 0 0.377016 0.696904 -1.048805 5 6 0 0.377044 -0.696914 -1.048807 6 1 0 -0.008411 -1.343475 -1.825497 7 1 0 -0.008492 1.343448 -1.825482 8 8 0 1.937741 2.243307 0.015849 9 8 0 1.937800 -2.243259 0.015886 10 6 0 -2.394104 0.779037 -0.583640 11 6 0 -2.394069 -0.778924 -0.583816 12 6 0 -1.312145 -1.365686 0.299204 13 6 0 -0.937381 -0.701268 1.462689 14 6 0 -0.937327 0.701080 1.462764 15 6 0 -1.312085 1.365645 0.299363 16 1 0 -2.311788 1.174112 -1.602144 17 1 0 -3.356781 -1.143674 -0.200150 18 1 0 -1.158277 -2.440302 0.233456 19 1 0 -0.433937 -1.241446 2.260084 20 1 0 -0.433824 1.241133 2.260206 21 1 0 -1.158141 2.440256 0.233713 22 1 0 -3.356772 1.143652 -0.199735 23 1 0 -2.311575 -1.173764 -1.602397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243572 0.8475957 0.6463265 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4331841340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000002 0.003661 0.000003 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683364704 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207839 -0.001006260 0.000433203 2 8 0.000445853 0.000000107 0.000363430 3 6 0.000208027 0.001005890 0.000433377 4 6 -0.000239565 0.000765124 -0.000216138 5 6 -0.000240161 -0.000765439 -0.000216299 6 1 0.000509724 0.000101711 -0.000272789 7 1 0.000509694 -0.000101083 -0.000272804 8 8 -0.000454140 -0.001137562 -0.000406569 9 8 -0.000454141 0.001137634 -0.000406559 10 6 -0.000499005 0.000345362 -0.000141820 11 6 -0.000498980 -0.000345392 -0.000142468 12 6 0.000485574 0.000139085 -0.000186684 13 6 -0.000118931 -0.000245542 0.000472044 14 6 -0.000118961 0.000245622 0.000472064 15 6 0.000485263 -0.000139184 -0.000186832 16 1 -0.000324773 -0.000048757 0.000262606 17 1 0.000357129 0.000206516 -0.000129733 18 1 -0.000114824 0.000039491 0.000043830 19 1 -0.000030586 0.000052492 -0.000039085 20 1 -0.000030751 -0.000052447 -0.000039046 21 1 -0.000115249 -0.000039420 0.000044026 22 1 0.000356938 -0.000206076 -0.000130361 23 1 -0.000325974 0.000048127 0.000262608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137634 RMS 0.000398199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278861 RMS 0.000170220 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 --- -0.02746 0.00074 0.00163 0.00521 0.00657 Eigenvalues --- 0.00968 0.00992 0.01410 0.01431 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02166 0.02629 Eigenvalues --- 0.02867 0.02867 0.03230 0.03681 0.03814 Eigenvalues --- 0.03888 0.04019 0.04139 0.04424 0.04572 Eigenvalues --- 0.05123 0.05735 0.06041 0.06943 0.07278 Eigenvalues --- 0.07864 0.09225 0.10651 0.11570 0.11913 Eigenvalues --- 0.12467 0.13119 0.15137 0.16607 0.22659 Eigenvalues --- 0.22973 0.23260 0.24381 0.25518 0.25699 Eigenvalues --- 0.26196 0.27746 0.28361 0.28929 0.29214 Eigenvalues --- 0.31372 0.32599 0.32730 0.32936 0.33070 Eigenvalues --- 0.33373 0.33451 0.34069 0.40281 0.41580 Eigenvalues --- 0.43823 0.80575 0.82146 Eigenvectors required to have negative eigenvalues: R11 R9 D87 D96 D74 1 0.52058 0.52056 0.14706 -0.14706 -0.13993 D62 D18 D20 D99 D88 1 0.13992 -0.13887 0.13885 -0.13816 0.13816 RFO step: Lambda0=1.918874883D-06 Lambda=-6.35194269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512051 RMS(Int)= 0.00002747 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 0.00026 0.00000 0.00128 0.00128 2.64597 R2 2.79568 0.00001 0.00000 0.00032 0.00032 2.79600 R3 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R4 2.64470 0.00026 0.00000 0.00127 0.00127 2.64597 R5 2.79568 0.00001 0.00000 0.00033 0.00033 2.79601 R6 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R7 2.63393 0.00032 0.00000 -0.00007 -0.00008 2.63385 R8 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R9 4.27506 0.00009 0.00000 0.01226 0.01227 4.28733 R10 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R11 4.27502 0.00009 0.00000 0.01233 0.01234 4.28736 R12 4.38447 0.00028 0.00000 0.04746 0.04747 4.43194 R13 4.38471 0.00028 0.00000 0.04715 0.04717 4.43187 R14 2.94412 0.00007 0.00000 0.00081 0.00082 2.94494 R15 2.86253 0.00018 0.00000 0.00038 0.00035 2.86288 R16 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R17 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 R18 2.86253 0.00018 0.00000 0.00037 0.00034 2.86287 R19 2.07617 -0.00042 0.00000 -0.00134 -0.00134 2.07482 R20 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R21 2.62910 0.00029 0.00000 -0.00024 -0.00024 2.62886 R22 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R23 2.65005 0.00012 0.00000 0.00167 0.00167 2.65172 R24 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R25 2.62909 0.00029 0.00000 -0.00023 -0.00023 2.62886 R26 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R27 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 A1 1.87449 0.00020 0.00000 0.00070 0.00070 1.87519 A2 2.12528 0.00003 0.00000 0.00051 0.00051 2.12579 A3 2.28335 -0.00023 0.00000 -0.00117 -0.00117 2.28218 A4 1.90885 -0.00027 0.00000 -0.00166 -0.00166 1.90719 A5 1.87449 0.00020 0.00000 0.00071 0.00070 1.87519 A6 2.12527 0.00003 0.00000 0.00052 0.00052 2.12579 A7 2.28336 -0.00023 0.00000 -0.00118 -0.00118 2.28218 A8 1.87637 -0.00006 0.00000 -0.00011 -0.00011 1.87626 A9 2.09579 0.00007 0.00000 -0.00078 -0.00075 2.09504 A10 1.71551 -0.00006 0.00000 -0.00681 -0.00684 1.70867 A11 2.21151 -0.00004 0.00000 -0.00042 -0.00046 2.21106 A12 1.87090 -0.00003 0.00000 -0.00084 -0.00084 1.87006 A13 1.55590 0.00014 0.00000 0.00900 0.00902 1.56492 A14 1.87637 -0.00006 0.00000 -0.00011 -0.00010 1.87627 A15 2.09578 0.00007 0.00000 -0.00077 -0.00074 2.09504 A16 1.71558 -0.00006 0.00000 -0.00689 -0.00692 1.70867 A17 2.21152 -0.00004 0.00000 -0.00041 -0.00045 2.21107 A18 1.87089 -0.00003 0.00000 -0.00083 -0.00083 1.87006 A19 1.55587 0.00014 0.00000 0.00902 0.00904 1.56491 A20 1.81418 -0.00013 0.00000 -0.01076 -0.01076 1.80342 A21 1.81426 -0.00013 0.00000 -0.01087 -0.01086 1.80340 A22 1.96850 -0.00001 0.00000 -0.00014 -0.00014 1.96836 A23 1.93962 -0.00001 0.00000 0.00153 0.00156 1.94118 A24 1.90915 -0.00002 0.00000 -0.00155 -0.00156 1.90759 A25 1.92688 0.00005 0.00000 0.00212 0.00209 1.92897 A26 1.86887 0.00000 0.00000 -0.00149 -0.00148 1.86739 A27 1.84524 0.00000 0.00000 -0.00070 -0.00069 1.84455 A28 1.96850 -0.00001 0.00000 -0.00013 -0.00013 1.96837 A29 1.90915 -0.00002 0.00000 -0.00155 -0.00156 1.90759 A30 1.93961 -0.00001 0.00000 0.00154 0.00156 1.94118 A31 1.86888 0.00000 0.00000 -0.00151 -0.00151 1.86738 A32 1.92687 0.00005 0.00000 0.00213 0.00210 1.92897 A33 1.84524 0.00000 0.00000 -0.00069 -0.00068 1.84455 A34 1.64231 -0.00005 0.00000 0.00316 0.00316 1.64547 A35 1.72744 0.00017 0.00000 0.00024 0.00024 1.72768 A36 1.72181 0.00001 0.00000 -0.00035 -0.00034 1.72147 A37 2.08852 0.00001 0.00000 -0.00112 -0.00112 2.08740 A38 2.03594 -0.00002 0.00000 -0.00040 -0.00041 2.03554 A39 2.07639 -0.00005 0.00000 0.00021 0.00021 2.07660 A40 2.06874 -0.00005 0.00000 -0.00023 -0.00024 2.06850 A41 2.09557 0.00005 0.00000 0.00045 0.00046 2.09602 A42 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A43 2.06874 -0.00005 0.00000 -0.00023 -0.00023 2.06851 A44 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A45 2.09557 0.00005 0.00000 0.00044 0.00045 2.09602 A46 1.64233 -0.00005 0.00000 0.00314 0.00313 1.64546 A47 1.72745 0.00017 0.00000 0.00024 0.00024 1.72769 A48 1.72180 0.00001 0.00000 -0.00033 -0.00033 1.72147 A49 2.08850 0.00001 0.00000 -0.00109 -0.00109 2.08741 A50 2.03596 -0.00002 0.00000 -0.00041 -0.00042 2.03554 A51 2.07640 -0.00005 0.00000 0.00020 0.00020 2.07660 A52 1.76236 0.00005 0.00000 -0.00301 -0.00302 1.75934 A53 1.76248 0.00005 0.00000 -0.00316 -0.00317 1.75931 D1 -0.15676 0.00004 0.00000 -0.00251 -0.00251 -0.15927 D2 2.99568 -0.00004 0.00000 -0.00633 -0.00634 2.98934 D3 0.09476 0.00000 0.00000 0.00163 0.00163 0.09640 D4 2.80183 -0.00007 0.00000 -0.00108 -0.00109 2.80074 D5 -1.84349 0.00006 0.00000 0.00527 0.00527 -1.83822 D6 -3.05901 0.00008 0.00000 0.00593 0.00594 -3.05307 D7 -0.35194 0.00001 0.00000 0.00322 0.00321 -0.34873 D8 1.28593 0.00015 0.00000 0.00958 0.00958 1.29550 D9 0.15677 -0.00004 0.00000 0.00250 0.00250 0.15927 D10 -2.99567 0.00004 0.00000 0.00632 0.00632 -2.98934 D11 -0.09479 0.00000 0.00000 -0.00160 -0.00160 -0.09639 D12 -2.80187 0.00007 0.00000 0.00115 0.00116 -2.80071 D13 1.84345 -0.00006 0.00000 -0.00523 -0.00522 1.83823 D14 3.05898 -0.00008 0.00000 -0.00590 -0.00591 3.05308 D15 0.35190 -0.00001 0.00000 -0.00316 -0.00315 0.34875 D16 -1.28596 -0.00015 0.00000 -0.00953 -0.00953 -1.29549 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -2.66986 0.00004 0.00000 0.00303 0.00302 -2.66684 D19 1.82967 -0.00010 0.00000 -0.00814 -0.00816 1.82151 D20 2.66991 -0.00004 0.00000 -0.00311 -0.00310 2.66681 D21 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D22 -1.78361 -0.00014 0.00000 -0.01123 -0.01125 -1.79486 D23 -1.82957 0.00010 0.00000 0.00802 0.00804 -1.82153 D24 1.78374 0.00014 0.00000 0.01107 0.01108 1.79482 D25 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D26 -2.37805 0.00001 0.00000 0.00818 0.00815 -2.36991 D27 1.28805 0.00009 0.00000 0.01145 0.01141 1.29946 D28 -0.64855 0.00003 0.00000 0.00549 0.00544 -0.64311 D29 -3.07053 0.00005 0.00000 0.00393 0.00392 -3.06662 D30 -0.96034 0.00008 0.00000 0.00356 0.00355 -0.95678 D31 1.15732 0.00008 0.00000 0.00375 0.00374 1.16106 D32 -1.12788 -0.00004 0.00000 0.00093 0.00092 -1.12696 D33 0.98231 -0.00001 0.00000 0.00056 0.00056 0.98287 D34 3.09997 -0.00001 0.00000 0.00075 0.00075 3.10072 D35 1.11318 -0.00003 0.00000 0.00374 0.00373 1.11691 D36 -3.05981 0.00000 0.00000 0.00337 0.00337 -3.05644 D37 -0.94214 0.00000 0.00000 0.00356 0.00355 -0.93859 D38 2.37828 -0.00001 0.00000 -0.00845 -0.00842 2.36986 D39 -1.28784 -0.00009 0.00000 -0.01167 -0.01163 -1.29948 D40 0.64871 -0.00003 0.00000 -0.00568 -0.00563 0.64308 D41 3.07042 -0.00005 0.00000 -0.00380 -0.00379 3.06663 D42 0.96020 -0.00008 0.00000 -0.00341 -0.00340 0.95680 D43 -1.15746 -0.00008 0.00000 -0.00360 -0.00360 -1.16105 D44 1.12775 0.00004 0.00000 -0.00078 -0.00077 1.12697 D45 -0.98247 0.00001 0.00000 -0.00038 -0.00039 -0.98286 D46 -3.10013 0.00001 0.00000 -0.00058 -0.00058 -3.10071 D47 -1.11331 0.00003 0.00000 -0.00361 -0.00359 -1.11690 D48 3.05966 0.00000 0.00000 -0.00321 -0.00321 3.05646 D49 0.94200 0.00000 0.00000 -0.00341 -0.00340 0.93860 D50 -0.32732 0.00005 0.00000 0.00638 0.00635 -0.32097 D51 0.32700 -0.00005 0.00000 -0.00599 -0.00597 0.32103 D52 0.00014 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D53 2.07790 -0.00003 0.00000 -0.00321 -0.00320 2.07470 D54 -2.17441 -0.00005 0.00000 -0.00409 -0.00407 -2.17848 D55 2.17470 0.00005 0.00000 0.00373 0.00371 2.17841 D56 -2.03072 0.00002 0.00000 0.00069 0.00068 -2.03004 D57 0.00016 0.00000 0.00000 -0.00019 -0.00019 -0.00003 D58 -2.07760 0.00003 0.00000 0.00284 0.00283 -2.07477 D59 0.00016 0.00000 0.00000 -0.00020 -0.00020 -0.00004 D60 2.03103 -0.00002 0.00000 -0.00108 -0.00107 2.02996 D61 1.21147 0.00006 0.00000 -0.00042 -0.00042 1.21104 D62 -0.58197 -0.00012 0.00000 -0.00236 -0.00236 -0.58433 D63 2.98842 0.00004 0.00000 0.00078 0.00078 2.98921 D64 -0.97005 0.00004 0.00000 -0.00398 -0.00400 -0.97404 D65 -2.76349 -0.00013 0.00000 -0.00592 -0.00593 -2.76942 D66 0.80691 0.00002 0.00000 -0.00278 -0.00279 0.80412 D67 -2.97073 0.00002 0.00000 -0.00342 -0.00342 -2.97415 D68 1.51902 -0.00015 0.00000 -0.00536 -0.00536 1.51366 D69 -1.19377 0.00000 0.00000 -0.00222 -0.00221 -1.19598 D70 -1.57550 -0.00001 0.00000 0.00076 0.00077 -1.57473 D71 0.62237 0.00000 0.00000 0.00330 0.00331 0.62568 D72 2.63792 0.00002 0.00000 0.00222 0.00221 2.64013 D73 -1.21165 -0.00006 0.00000 0.00066 0.00066 -1.21099 D74 0.58177 0.00012 0.00000 0.00262 0.00261 0.58438 D75 -2.98861 -0.00004 0.00000 -0.00055 -0.00055 -2.98916 D76 2.97052 -0.00002 0.00000 0.00368 0.00368 2.97420 D77 -1.51924 0.00015 0.00000 0.00563 0.00563 -1.51361 D78 1.19356 0.00000 0.00000 0.00247 0.00247 1.19604 D79 0.96985 -0.00004 0.00000 0.00424 0.00425 0.97410 D80 2.76327 0.00013 0.00000 0.00619 0.00620 2.76947 D81 -0.80711 -0.00002 0.00000 0.00303 0.00304 -0.80406 D82 1.57571 0.00001 0.00000 -0.00102 -0.00102 1.57469 D83 -0.62215 0.00000 0.00000 -0.00357 -0.00358 -0.62573 D84 -2.63771 -0.00002 0.00000 -0.00247 -0.00246 -2.64018 D85 1.13016 -0.00006 0.00000 0.00096 0.00096 1.13112 D86 -1.75918 -0.00002 0.00000 0.00250 0.00249 -1.75668 D87 -0.61471 -0.00011 0.00000 -0.00263 -0.00263 -0.61734 D88 2.77914 -0.00007 0.00000 -0.00109 -0.00109 2.77805 D89 2.96555 0.00004 0.00000 0.00076 0.00077 2.96632 D90 0.07621 0.00008 0.00000 0.00230 0.00230 0.07852 D91 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D92 -2.89001 0.00003 0.00000 0.00137 0.00136 -2.88864 D93 2.89007 -0.00003 0.00000 -0.00144 -0.00143 2.88863 D94 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D95 -1.13017 0.00006 0.00000 -0.00094 -0.00095 -1.13112 D96 0.61472 0.00011 0.00000 0.00262 0.00261 0.61733 D97 -2.96555 -0.00004 0.00000 -0.00076 -0.00077 -2.96632 D98 1.75919 0.00002 0.00000 -0.00251 -0.00251 1.75667 D99 -2.77911 0.00007 0.00000 0.00105 0.00105 -2.77806 D100 -0.07619 -0.00008 0.00000 -0.00233 -0.00233 -0.07853 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025729 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-3.103062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495039 -1.141852 -0.259288 2 8 0 2.073564 -0.000029 0.308231 3 6 0 1.495036 1.141861 -0.259146 4 6 0 0.343645 0.696940 -1.074933 5 6 0 0.343647 -0.696835 -1.075017 6 1 0 -0.056622 -1.342971 -1.844581 7 1 0 -0.056608 1.343160 -1.844435 8 8 0 1.929573 2.242432 -0.049820 9 8 0 1.929582 -2.242446 -0.050097 10 6 0 -2.420279 0.779203 -0.518943 11 6 0 -2.420289 -0.779192 -0.518995 12 6 0 -1.309339 -1.365795 0.327649 13 6 0 -0.899261 -0.701706 1.479198 14 6 0 -0.899269 0.701526 1.479268 15 6 0 -1.309344 1.365730 0.327780 16 1 0 -2.375798 1.175601 -1.538729 17 1 0 -3.368321 -1.142034 -0.100575 18 1 0 -1.158346 -2.440439 0.257091 19 1 0 -0.370492 -1.241291 2.260305 20 1 0 -0.370506 1.241037 2.260430 21 1 0 -1.158361 2.440383 0.257340 22 1 0 -3.368323 1.142027 -0.100537 23 1 0 -2.375847 -1.175523 -1.538807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400189 0.000000 3 C 2.283714 1.400187 0.000000 4 C 2.317789 2.321967 1.479583 0.000000 5 C 1.479580 2.321966 2.317789 1.393775 0.000000 6 H 2.227387 3.312972 3.331011 2.216711 1.081636 7 H 3.331004 3.312969 2.227389 1.081636 2.216707 8 O 3.418490 2.275425 1.201622 2.440199 3.493634 9 O 1.201622 2.275426 3.418489 3.493634 2.440197 10 C 4.368935 4.635304 3.940648 2.820491 3.182325 11 C 3.940655 4.635312 4.368951 3.182352 2.820511 12 C 2.873879 3.648250 3.807517 2.992402 2.268775 13 C 2.991443 3.271269 3.486150 3.166167 2.840573 14 C 3.486163 3.271276 2.991434 2.840564 3.166169 15 C 3.807516 3.648252 2.873873 2.268756 2.992389 16 H 4.689450 4.958850 4.076988 2.799927 3.334131 17 H 4.865949 5.575429 5.375273 4.255571 3.863476 18 H 2.998905 4.050119 4.487740 3.724703 2.659069 19 H 3.136629 3.365225 3.937924 3.923079 3.454099 20 H 3.937944 3.365235 3.136615 3.454085 3.923082 21 H 4.487744 4.050129 2.998906 2.659054 3.724693 22 H 5.375277 5.575439 4.865945 3.863451 4.255555 23 H 4.077017 4.958891 4.689514 3.334207 2.799981 6 7 8 9 10 6 H 0.000000 7 H 2.686131 0.000000 8 O 4.474511 2.823871 0.000000 9 O 2.823869 4.474503 4.484877 0.000000 10 C 3.442065 2.768017 4.613277 5.317092 0.000000 11 C 2.768021 3.442115 5.317107 4.613280 1.558395 12 C 2.507668 3.691304 4.863366 3.376658 2.559672 13 C 3.488375 3.992252 4.359833 3.565806 2.915331 14 C 3.992241 3.488377 3.565789 4.359854 2.512439 15 C 3.691276 2.507663 3.376650 4.863369 1.514969 16 H 3.437343 2.345245 4.678803 5.695206 1.095022 17 H 3.748237 4.492736 6.286880 5.411214 2.182880 18 H 2.614432 4.466079 5.617714 3.109480 3.544121 19 H 4.118124 4.860741 4.771090 3.410368 4.001031 20 H 4.860734 4.118116 3.410339 4.771121 3.484218 21 H 4.466057 2.614424 3.109481 5.617722 2.225886 22 H 4.492690 3.748212 5.411207 6.286891 1.097949 23 H 2.345281 3.437448 5.695274 4.678815 2.205233 11 12 13 14 15 11 C 0.000000 12 C 1.514965 0.000000 13 C 2.512430 1.391130 0.000000 14 C 2.915318 2.401707 1.403232 0.000000 15 C 2.559671 2.731524 2.401712 1.391134 0.000000 16 H 2.205232 3.328572 3.848678 3.393109 2.158085 17 H 1.097950 2.114912 2.964090 3.462778 3.272881 18 H 2.225882 1.087491 2.140995 3.381239 3.809818 19 H 3.484210 2.152231 1.086682 2.159667 3.378262 20 H 4.001017 3.378258 2.159666 1.086682 2.152232 21 H 3.544124 3.809820 3.381241 2.140996 1.087491 22 H 2.182879 3.272908 3.462829 2.964127 2.114922 23 H 1.095020 2.158078 3.393105 3.848685 3.328595 16 17 18 19 20 16 H 0.000000 17 H 2.902554 0.000000 18 H 4.216978 2.588005 0.000000 19 H 4.929024 3.817144 2.464049 0.000000 20 H 4.296404 4.498919 4.264660 2.482328 0.000000 21 H 2.511511 4.224421 4.880822 4.264661 2.464045 22 H 1.747750 2.284061 4.224448 4.498975 3.817182 23 H 2.351124 1.747751 2.511488 4.296398 4.929033 21 22 23 21 H 0.000000 22 H 2.587998 0.000000 23 H 4.217012 2.902528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508974 -1.141861 -0.206285 2 8 0 2.070597 -0.000006 0.377905 3 6 0 1.508979 1.141853 -0.206276 4 6 0 0.382029 0.696889 -1.055485 5 6 0 0.382027 -0.696886 -1.055487 6 1 0 0.004517 -1.343066 -1.836432 7 1 0 0.004541 1.343066 -1.836442 8 8 0 1.937190 2.242434 0.015652 9 8 0 1.937183 -2.242444 0.015636 10 6 0 -2.397024 0.779194 -0.580874 11 6 0 -2.397041 -0.779201 -0.580836 12 6 0 -1.311426 -1.365759 0.298089 13 6 0 -0.935325 -0.701604 1.461141 14 6 0 -0.935328 0.701627 1.461130 15 6 0 -1.311420 1.365766 0.298061 16 1 0 -2.322624 1.175533 -1.598938 17 1 0 -3.356949 -1.142015 -0.190405 18 1 0 -1.158433 -2.440407 0.232057 19 1 0 -0.429716 -1.241146 2.257465 20 1 0 -0.429721 1.241182 2.257446 21 1 0 -1.158429 2.440414 0.232021 22 1 0 -3.356940 1.142046 -0.190499 23 1 0 -2.322684 -1.175591 -1.598881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239519 0.8474629 0.6465283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3119959314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000040 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396563 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057873 0.000190133 -0.000099671 2 8 -0.000101548 -0.000000013 -0.000025849 3 6 -0.000057979 -0.000190560 -0.000100761 4 6 0.000055055 -0.000012158 0.000019341 5 6 0.000053973 0.000011646 0.000018975 6 1 0.000058768 -0.000008292 -0.000023476 7 1 0.000058143 0.000008906 -0.000023083 8 8 0.000065823 0.000130314 0.000088693 9 8 0.000065796 -0.000130153 0.000088548 10 6 -0.000009095 -0.000068283 0.000005593 11 6 -0.000009969 0.000068430 0.000005391 12 6 -0.000024627 0.000031795 0.000089206 13 6 0.000029134 0.000006822 0.000002084 14 6 0.000028578 -0.000005777 0.000000615 15 6 -0.000025208 -0.000033219 0.000089526 16 1 -0.000010177 -0.000021709 -0.000083376 17 1 -0.000040280 -0.000005913 0.000006865 18 1 -0.000002920 0.000002571 0.000010277 19 1 -0.000010812 0.000002254 -0.000001028 20 1 -0.000011007 -0.000002015 -0.000000888 21 1 -0.000003022 -0.000002658 0.000009992 22 1 -0.000040323 0.000006184 0.000007556 23 1 -0.000010429 0.000021694 -0.000084530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190560 RMS 0.000058159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156973 RMS 0.000026952 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02764 0.00074 0.00163 0.00521 0.00602 Eigenvalues --- 0.00976 0.00991 0.01410 0.01423 0.01495 Eigenvalues --- 0.01505 0.01696 0.02009 0.02168 0.02629 Eigenvalues --- 0.02861 0.02867 0.03230 0.03683 0.03814 Eigenvalues --- 0.03891 0.04019 0.04137 0.04423 0.04571 Eigenvalues --- 0.05122 0.05735 0.06041 0.06946 0.07277 Eigenvalues --- 0.07864 0.09218 0.10650 0.11568 0.11912 Eigenvalues --- 0.12466 0.13118 0.15136 0.16606 0.22658 Eigenvalues --- 0.22976 0.23259 0.24379 0.25516 0.25693 Eigenvalues --- 0.26195 0.27746 0.28364 0.28930 0.29212 Eigenvalues --- 0.31370 0.32598 0.32728 0.32936 0.33070 Eigenvalues --- 0.33373 0.33450 0.34069 0.40281 0.41577 Eigenvalues --- 0.43823 0.80575 0.82146 Eigenvectors required to have negative eigenvalues: R11 R9 D96 D87 D62 1 0.52258 0.52255 -0.14623 0.14622 0.13912 D74 D99 D88 D18 D20 1 -0.13908 -0.13775 0.13774 -0.13738 0.13735 RFO step: Lambda0=1.552155383D-07 Lambda=-1.11005392D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063596 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64597 -0.00008 0.00000 -0.00032 -0.00032 2.64566 R2 2.79600 -0.00006 0.00000 -0.00016 -0.00016 2.79584 R3 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R4 2.64597 -0.00008 0.00000 -0.00031 -0.00031 2.64566 R5 2.79601 -0.00006 0.00000 -0.00017 -0.00017 2.79583 R6 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R7 2.63385 -0.00002 0.00000 0.00033 0.00033 2.63419 R8 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R9 4.28733 0.00005 0.00000 -0.00031 -0.00031 4.28702 R10 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R11 4.28736 0.00005 0.00000 -0.00039 -0.00039 4.28697 R12 4.43194 0.00004 0.00000 0.00481 0.00481 4.43675 R13 4.43187 0.00003 0.00000 0.00487 0.00487 4.43674 R14 2.94494 -0.00008 0.00000 -0.00024 -0.00024 2.94469 R15 2.86288 0.00005 0.00000 0.00017 0.00017 2.86305 R16 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R17 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 R18 2.86287 0.00005 0.00000 0.00018 0.00018 2.86305 R19 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 R20 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R21 2.62886 0.00000 0.00000 0.00019 0.00019 2.62905 R22 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R23 2.65172 -0.00003 0.00000 -0.00026 -0.00026 2.65146 R24 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R25 2.62886 0.00000 0.00000 0.00018 0.00018 2.62904 R26 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R27 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 A1 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A2 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A3 2.28218 0.00006 0.00000 0.00024 0.00024 2.28241 A4 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 A5 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A6 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A7 2.28218 0.00006 0.00000 0.00024 0.00024 2.28242 A8 1.87626 0.00000 0.00000 -0.00008 -0.00008 1.87618 A9 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A10 1.70867 -0.00001 0.00000 -0.00055 -0.00055 1.70813 A11 2.21106 0.00000 0.00000 -0.00018 -0.00018 2.21088 A12 1.87006 -0.00001 0.00000 -0.00011 -0.00011 1.86996 A13 1.56492 0.00002 0.00000 0.00159 0.00159 1.56651 A14 1.87627 0.00000 0.00000 -0.00009 -0.00009 1.87618 A15 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A16 1.70867 -0.00002 0.00000 -0.00053 -0.00053 1.70813 A17 2.21107 0.00000 0.00000 -0.00020 -0.00020 2.21087 A18 1.87006 -0.00001 0.00000 -0.00009 -0.00009 1.86997 A19 1.56491 0.00002 0.00000 0.00161 0.00161 1.56652 A20 1.80342 0.00000 0.00000 -0.00175 -0.00175 1.80167 A21 1.80340 0.00000 0.00000 -0.00171 -0.00171 1.80169 A22 1.96836 -0.00001 0.00000 -0.00010 -0.00010 1.96826 A23 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A24 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A25 1.92897 0.00001 0.00000 0.00027 0.00026 1.92924 A26 1.86739 0.00001 0.00000 0.00001 0.00001 1.86740 A27 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A28 1.96837 -0.00001 0.00000 -0.00011 -0.00011 1.96826 A29 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A30 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A31 1.86738 0.00001 0.00000 0.00003 0.00003 1.86740 A32 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A33 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A34 1.64547 -0.00001 0.00000 0.00050 0.00050 1.64597 A35 1.72768 0.00001 0.00000 -0.00005 -0.00005 1.72763 A36 1.72147 -0.00001 0.00000 0.00012 0.00012 1.72159 A37 2.08740 0.00002 0.00000 0.00005 0.00005 2.08746 A38 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A39 2.07660 -0.00002 0.00000 -0.00024 -0.00024 2.07637 A40 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A41 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A42 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A43 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A44 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A45 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A46 1.64546 -0.00001 0.00000 0.00050 0.00050 1.64596 A47 1.72769 0.00001 0.00000 -0.00006 -0.00006 1.72763 A48 1.72147 -0.00001 0.00000 0.00012 0.00012 1.72158 A49 2.08741 0.00002 0.00000 0.00005 0.00005 2.08746 A50 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A51 2.07660 -0.00002 0.00000 -0.00023 -0.00023 2.07637 A52 1.75934 0.00000 0.00000 -0.00021 -0.00021 1.75913 A53 1.75931 0.00000 0.00000 -0.00018 -0.00018 1.75913 D1 -0.15927 -0.00002 0.00000 -0.00067 -0.00067 -0.15994 D2 2.98934 0.00001 0.00000 0.00006 0.00006 2.98940 D3 0.09640 0.00001 0.00000 0.00039 0.00039 0.09678 D4 2.80074 0.00001 0.00000 -0.00080 -0.00080 2.79994 D5 -1.83822 0.00002 0.00000 0.00072 0.00072 -1.83750 D6 -3.05307 -0.00002 0.00000 -0.00044 -0.00044 -3.05351 D7 -0.34873 -0.00002 0.00000 -0.00162 -0.00162 -0.35035 D8 1.29550 -0.00001 0.00000 -0.00011 -0.00011 1.29540 D9 0.15927 0.00002 0.00000 0.00067 0.00067 0.15994 D10 -2.98934 -0.00001 0.00000 -0.00006 -0.00006 -2.98940 D11 -0.09639 -0.00001 0.00000 -0.00039 -0.00039 -0.09678 D12 -2.80071 -0.00001 0.00000 0.00074 0.00074 -2.79997 D13 1.83823 -0.00002 0.00000 -0.00074 -0.00074 1.83749 D14 3.05308 0.00002 0.00000 0.00043 0.00043 3.05351 D15 0.34875 0.00002 0.00000 0.00157 0.00157 0.35032 D16 -1.29549 0.00001 0.00000 0.00008 0.00008 -1.29541 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66684 0.00000 0.00000 0.00131 0.00131 -2.66553 D19 1.82151 -0.00002 0.00000 -0.00067 -0.00067 1.82084 D20 2.66681 0.00000 0.00000 -0.00126 -0.00126 2.66556 D21 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D22 -1.79486 -0.00002 0.00000 -0.00193 -0.00193 -1.79679 D23 -1.82153 0.00002 0.00000 0.00069 0.00069 -1.82083 D24 1.79482 0.00002 0.00000 0.00200 0.00200 1.79682 D25 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D26 -2.36991 0.00000 0.00000 0.00015 0.00015 -2.36976 D27 1.29946 0.00000 0.00000 0.00150 0.00150 1.30096 D28 -0.64311 -0.00001 0.00000 0.00042 0.00042 -0.64269 D29 -3.06662 0.00000 0.00000 0.00037 0.00037 -3.06625 D30 -0.95678 0.00002 0.00000 0.00052 0.00052 -0.95626 D31 1.16106 0.00000 0.00000 0.00030 0.00030 1.16136 D32 -1.12696 -0.00001 0.00000 0.00004 0.00004 -1.12692 D33 0.98287 0.00001 0.00000 0.00019 0.00019 0.98307 D34 3.10072 -0.00001 0.00000 -0.00003 -0.00003 3.10069 D35 1.11691 -0.00001 0.00000 0.00044 0.00044 1.11735 D36 -3.05644 0.00001 0.00000 0.00059 0.00059 -3.05585 D37 -0.93859 0.00000 0.00000 0.00037 0.00037 -0.93822 D38 2.36986 0.00000 0.00000 -0.00008 -0.00008 2.36978 D39 -1.29948 0.00000 0.00000 -0.00149 -0.00149 -1.30097 D40 0.64308 0.00001 0.00000 -0.00038 -0.00038 0.64270 D41 3.06663 0.00000 0.00000 -0.00039 -0.00039 3.06624 D42 0.95680 -0.00002 0.00000 -0.00055 -0.00055 0.95625 D43 -1.16105 0.00000 0.00000 -0.00032 -0.00032 -1.16137 D44 1.12697 0.00001 0.00000 -0.00006 -0.00006 1.12691 D45 -0.98286 -0.00001 0.00000 -0.00022 -0.00022 -0.98308 D46 -3.10071 0.00001 0.00000 0.00000 0.00000 -3.10071 D47 -1.11690 0.00001 0.00000 -0.00046 -0.00046 -1.11736 D48 3.05646 -0.00001 0.00000 -0.00062 -0.00062 3.05584 D49 0.93860 0.00000 0.00000 -0.00039 -0.00039 0.93821 D50 -0.32097 -0.00001 0.00000 0.00035 0.00035 -0.32062 D51 0.32103 0.00001 0.00000 -0.00042 -0.00042 0.32061 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 2.07470 0.00000 0.00000 0.00003 0.00003 2.07474 D54 -2.17848 0.00000 0.00000 -0.00001 -0.00001 -2.17849 D55 2.17841 0.00000 0.00000 0.00008 0.00008 2.17849 D56 -2.03004 0.00000 0.00000 0.00008 0.00008 -2.02995 D57 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D58 -2.07477 0.00000 0.00000 0.00004 0.00004 -2.07473 D59 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D60 2.02996 0.00000 0.00000 0.00000 0.00000 2.02996 D61 1.21104 0.00002 0.00000 -0.00014 -0.00014 1.21091 D62 -0.58433 0.00001 0.00000 -0.00038 -0.00038 -0.58471 D63 2.98921 0.00001 0.00000 0.00025 0.00025 2.98946 D64 -0.97404 0.00003 0.00000 0.00011 0.00011 -0.97393 D65 -2.76942 0.00002 0.00000 -0.00013 -0.00013 -2.76955 D66 0.80412 0.00001 0.00000 0.00050 0.00050 0.80462 D67 -2.97415 0.00001 0.00000 -0.00012 -0.00012 -2.97426 D68 1.51366 0.00000 0.00000 -0.00036 -0.00036 1.51331 D69 -1.19598 0.00000 0.00000 0.00027 0.00027 -1.19571 D70 -1.57473 -0.00001 0.00000 -0.00013 -0.00013 -1.57487 D71 0.62568 -0.00001 0.00000 -0.00028 -0.00028 0.62540 D72 2.64013 0.00000 0.00000 -0.00010 -0.00010 2.64004 D73 -1.21099 -0.00002 0.00000 0.00007 0.00007 -1.21092 D74 0.58438 -0.00001 0.00000 0.00033 0.00033 0.58471 D75 -2.98916 -0.00001 0.00000 -0.00032 -0.00032 -2.98948 D76 2.97420 -0.00001 0.00000 0.00005 0.00005 2.97425 D77 -1.51361 0.00000 0.00000 0.00031 0.00031 -1.51331 D78 1.19604 0.00000 0.00000 -0.00034 -0.00034 1.19569 D79 0.97410 -0.00003 0.00000 -0.00018 -0.00018 0.97392 D80 2.76947 -0.00002 0.00000 0.00007 0.00007 2.76955 D81 -0.80406 -0.00001 0.00000 -0.00057 -0.00057 -0.80464 D82 1.57469 0.00001 0.00000 0.00020 0.00020 1.57489 D83 -0.62573 0.00001 0.00000 0.00036 0.00036 -0.62537 D84 -2.64018 0.00000 0.00000 0.00016 0.00016 -2.64002 D85 1.13112 0.00001 0.00000 0.00021 0.00021 1.13133 D86 -1.75668 0.00000 0.00000 0.00006 0.00006 -1.75662 D87 -0.61734 0.00001 0.00000 -0.00037 -0.00037 -0.61770 D88 2.77805 0.00001 0.00000 -0.00051 -0.00051 2.77753 D89 2.96632 0.00000 0.00000 0.00025 0.00025 2.96657 D90 0.07852 0.00000 0.00000 0.00010 0.00010 0.07862 D91 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D92 -2.88864 -0.00001 0.00000 -0.00013 -0.00013 -2.88877 D93 2.88863 0.00001 0.00000 0.00015 0.00015 2.88878 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -1.13112 -0.00001 0.00000 -0.00021 -0.00021 -1.13133 D96 0.61733 -0.00001 0.00000 0.00036 0.00036 0.61769 D97 -2.96632 0.00000 0.00000 -0.00024 -0.00024 -2.96656 D98 1.75667 0.00000 0.00000 -0.00004 -0.00004 1.75663 D99 -2.77806 -0.00001 0.00000 0.00052 0.00052 -2.77754 D100 -0.07853 0.00000 0.00000 -0.00007 -0.00007 -0.07860 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-4.774173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494563 -1.141792 -0.258967 2 8 0 2.072220 -0.000021 0.309129 3 6 0 1.494559 1.141800 -0.258869 4 6 0 0.343703 0.697014 -1.075318 5 6 0 0.343703 -0.696938 -1.075378 6 1 0 -0.055159 -1.342932 -1.845830 7 1 0 -0.055176 1.343082 -1.845699 8 8 0 1.929065 2.242373 -0.048738 9 8 0 1.929069 -2.242383 -0.048934 10 6 0 -2.420637 0.779145 -0.518713 11 6 0 -2.420630 -0.779120 -0.518801 12 6 0 -1.309090 -1.365612 0.327316 13 6 0 -0.898638 -0.701637 1.478919 14 6 0 -0.898640 0.701457 1.478994 15 6 0 -1.309102 1.365554 0.327467 16 1 0 -2.376792 1.175313 -1.538728 17 1 0 -3.368480 -1.142068 -0.099851 18 1 0 -1.158276 -2.440288 0.256916 19 1 0 -0.369811 -1.241358 2.259874 20 1 0 -0.369814 1.241097 2.260005 21 1 0 -1.158287 2.440236 0.257174 22 1 0 -3.368489 1.142038 -0.099719 23 1 0 -2.376779 -1.175172 -1.538861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400022 0.000000 3 C 2.283592 1.400025 0.000000 4 C 2.317782 2.321706 1.479491 0.000000 5 C 1.479494 2.321707 2.317782 1.393952 0.000000 6 H 2.227158 3.312552 3.330761 2.216791 1.081664 7 H 3.330767 3.312555 2.227156 1.081664 2.216795 8 O 3.418415 2.275279 1.201753 2.440363 3.493839 9 O 1.201753 2.275278 3.418416 3.493838 2.440364 10 C 4.368783 4.634456 3.940533 2.821016 3.182809 11 C 3.940531 4.634454 4.368776 3.182801 2.821005 12 C 2.873029 3.646701 3.806728 2.992246 2.268567 13 C 2.990217 3.269048 3.485048 3.166033 2.840399 14 C 3.485039 3.269046 2.990229 2.840413 3.166029 15 C 3.806735 3.646707 2.873042 2.268593 2.992258 16 H 4.689793 4.958799 4.077563 2.800824 3.334833 17 H 4.865646 5.574294 5.374987 4.256062 3.863948 18 H 2.998297 4.048917 4.487195 3.724708 2.658988 19 H 3.135341 3.363010 3.936925 3.922995 3.453896 20 H 3.936913 3.363008 3.135359 3.453913 3.922992 21 H 4.487198 4.048917 2.998305 2.659010 3.724719 22 H 5.374990 5.574295 4.865652 3.863963 4.256068 23 H 4.077565 4.958795 4.689777 3.334813 2.800812 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474494 2.824005 0.000000 9 O 2.824006 4.474501 4.484757 0.000000 10 C 3.443826 2.770257 4.613222 5.316980 0.000000 11 C 2.770260 3.443802 5.316976 4.613220 1.558265 12 C 2.509067 3.692061 4.862574 3.375791 2.559548 13 C 3.489509 3.993168 4.358536 3.564290 2.915430 14 C 3.993174 3.489512 3.564310 4.358520 2.512637 15 C 3.692085 2.509081 3.375806 4.862576 1.515060 16 H 3.438873 2.347824 4.679646 5.695663 1.095126 17 H 3.750584 4.494656 6.286576 5.410852 2.182868 18 H 2.615835 4.466733 5.617153 3.108764 3.543995 19 H 4.118995 4.861486 4.769790 3.408444 4.001108 20 H 4.861491 4.119006 3.408474 4.769770 3.484329 21 H 4.466753 2.615851 3.108774 5.617152 2.225927 22 H 4.494679 3.750588 5.410861 6.286574 1.098030 23 H 2.347827 3.438836 5.695645 4.679654 2.204990 11 12 13 14 15 11 C 0.000000 12 C 1.515061 0.000000 13 C 2.512638 1.391231 0.000000 14 C 2.915433 2.401585 1.403094 0.000000 15 C 2.559549 2.731166 2.401583 1.391229 0.000000 16 H 2.204990 3.328424 3.848905 3.393540 2.158434 17 H 1.098030 2.115073 2.964222 3.462867 3.272889 18 H 2.225927 1.087487 2.140937 3.381042 3.809482 19 H 3.484330 2.152316 1.086668 2.159621 3.378232 20 H 4.001111 3.378234 2.159622 1.086668 2.152314 21 H 3.543995 3.809481 3.381042 2.140937 1.087487 22 H 2.182869 3.272888 3.462860 2.964220 2.115070 23 H 1.095127 2.158436 3.393544 3.848907 3.328424 16 17 18 19 20 16 H 0.000000 17 H 2.902424 0.000000 18 H 4.216833 2.587983 0.000000 19 H 4.929264 3.817090 2.463930 0.000000 20 H 4.296820 4.498933 4.264579 2.482455 0.000000 21 H 2.511981 4.224372 4.880523 4.264579 2.463931 22 H 1.747946 2.284106 4.224368 4.498925 3.817088 23 H 2.350485 1.747946 2.511988 4.296823 4.929265 21 22 23 21 H 0.000000 22 H 2.587988 0.000000 23 H 4.216828 2.902427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936820 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142057 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158113 2.440261 0.232079 22 1 0 -3.357023 1.142050 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240141 0.8477141 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3599397202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000101 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396788 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004654 -0.000036621 0.000023093 2 8 0.000023902 0.000000154 0.000014095 3 6 -0.000004186 0.000036787 0.000023861 4 6 0.000015456 -0.000012134 -0.000008251 5 6 0.000016185 0.000012367 -0.000008560 6 1 0.000001671 -0.000002138 0.000005600 7 1 0.000002065 0.000001727 0.000005303 8 8 -0.000009276 -0.000032169 0.000000887 9 8 -0.000009165 0.000032039 0.000000988 10 6 -0.000010186 -0.000009714 -0.000012482 11 6 -0.000009720 0.000009791 -0.000012732 12 6 -0.000011936 -0.000002266 0.000016862 13 6 -0.000002658 -0.000009012 -0.000016270 14 6 -0.000002727 0.000008681 -0.000015261 15 6 -0.000011526 0.000002591 0.000016015 16 1 0.000008034 -0.000008241 -0.000002377 17 1 0.000007227 -0.000000044 -0.000013423 18 1 0.000000127 -0.000001308 -0.000002953 19 1 -0.000007127 -0.000001235 0.000001999 20 1 -0.000007071 0.000001125 0.000001934 21 1 0.000000052 0.000001370 -0.000002773 22 1 0.000007358 -0.000000149 -0.000013687 23 1 0.000008154 0.000008400 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036787 RMS 0.000012593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034308 RMS 0.000004731 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02703 0.00074 0.00163 0.00521 0.00562 Eigenvalues --- 0.00966 0.00991 0.01403 0.01410 0.01495 Eigenvalues --- 0.01507 0.01672 0.02009 0.02167 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03814 Eigenvalues --- 0.03920 0.04019 0.04139 0.04423 0.04571 Eigenvalues --- 0.05127 0.05735 0.06041 0.06936 0.07277 Eigenvalues --- 0.07864 0.09228 0.10650 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15136 0.16607 0.22653 Eigenvalues --- 0.22977 0.23259 0.24378 0.25516 0.25684 Eigenvalues --- 0.26195 0.27746 0.28369 0.28942 0.29212 Eigenvalues --- 0.31385 0.32598 0.32727 0.32936 0.33070 Eigenvalues --- 0.33373 0.33450 0.34065 0.40281 0.41580 Eigenvalues --- 0.43819 0.80575 0.82172 Eigenvectors required to have negative eigenvalues: R9 R11 D96 D87 D74 1 0.52652 0.52607 -0.14583 0.14573 -0.13876 D62 D88 D99 D20 D18 1 0.13863 0.13619 -0.13618 0.13314 -0.13287 RFO step: Lambda0=9.211849207D-09 Lambda=-1.65465526D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005242 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 2.64566 0.00001 0.00000 0.00005 0.00005 2.64570 R2 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R3 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R4 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R5 2.79583 0.00000 0.00000 0.00003 0.00003 2.79586 R6 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R7 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63423 R8 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R9 4.28702 0.00000 0.00000 -0.00039 -0.00039 4.28663 R10 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R11 4.28697 0.00000 0.00000 -0.00030 -0.00030 4.28667 R12 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R13 4.43674 0.00000 0.00000 -0.00017 -0.00017 4.43657 R14 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R15 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R16 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R17 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R18 2.86305 0.00000 0.00000 0.00002 0.00002 2.86307 R19 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R20 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R21 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62907 R22 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R23 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R24 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R25 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62907 R26 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R27 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A2 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A3 2.28241 0.00000 0.00000 -0.00001 -0.00001 2.28241 A4 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A5 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A6 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28240 A8 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A9 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A10 1.70813 0.00000 0.00000 0.00007 0.00007 1.70820 A11 2.21088 0.00000 0.00000 -0.00001 -0.00001 2.21086 A12 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A13 1.56651 0.00000 0.00000 0.00001 0.00001 1.56653 A14 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A15 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A16 1.70813 0.00000 0.00000 0.00006 0.00006 1.70819 A17 2.21087 0.00000 0.00000 0.00000 0.00000 2.21087 A18 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A19 1.56652 0.00000 0.00000 -0.00001 -0.00001 1.56652 A20 1.80167 0.00000 0.00000 0.00000 0.00000 1.80167 A21 1.80169 0.00000 0.00000 -0.00003 -0.00003 1.80166 A22 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A23 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A24 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A25 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A26 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A27 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A28 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A29 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A30 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A31 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A32 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A33 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A34 1.64597 0.00000 0.00000 0.00004 0.00004 1.64601 A35 1.72763 0.00000 0.00000 -0.00002 -0.00002 1.72762 A36 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A37 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 A38 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A39 2.07637 0.00000 0.00000 0.00000 0.00000 2.07636 A40 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06837 A41 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A43 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06836 A44 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A45 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A46 1.64596 0.00000 0.00000 0.00005 0.00005 1.64602 A47 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A48 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A49 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A50 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A51 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A52 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 A53 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 D1 -0.15994 0.00001 0.00000 0.00020 0.00020 -0.15974 D2 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 D3 0.09678 0.00000 0.00000 -0.00012 -0.00012 0.09666 D4 2.79994 0.00000 0.00000 -0.00017 -0.00017 2.79977 D5 -1.83750 0.00000 0.00000 -0.00015 -0.00015 -1.83765 D6 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D7 -0.35035 0.00000 0.00000 -0.00006 -0.00006 -0.35041 D8 1.29540 0.00000 0.00000 -0.00004 -0.00004 1.29536 D9 0.15994 -0.00001 0.00000 -0.00020 -0.00020 0.15974 D10 -2.98940 0.00000 0.00000 -0.00010 -0.00010 -2.98950 D11 -0.09678 0.00000 0.00000 0.00012 0.00012 -0.09667 D12 -2.79997 0.00000 0.00000 0.00022 0.00022 -2.79975 D13 1.83749 0.00000 0.00000 0.00017 0.00017 1.83765 D14 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D15 0.35032 0.00000 0.00000 0.00011 0.00011 0.35043 D16 -1.29541 0.00000 0.00000 0.00006 0.00006 -1.29535 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66553 0.00000 0.00000 0.00007 0.00007 -2.66546 D19 1.82084 0.00000 0.00000 0.00007 0.00007 1.82091 D20 2.66556 0.00000 0.00000 -0.00011 -0.00011 2.66544 D21 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D22 -1.79679 0.00000 0.00000 -0.00004 -0.00004 -1.79683 D23 -1.82083 0.00000 0.00000 -0.00008 -0.00008 -1.82092 D24 1.79682 0.00000 0.00000 -0.00002 -0.00002 1.79680 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 -2.36976 0.00000 0.00000 -0.00015 -0.00015 -2.36991 D27 1.30096 0.00000 0.00000 -0.00003 -0.00003 1.30093 D28 -0.64269 0.00000 0.00000 -0.00006 -0.00006 -0.64275 D29 -3.06625 0.00000 0.00000 0.00000 0.00000 -3.06625 D30 -0.95626 0.00000 0.00000 0.00000 0.00000 -0.95626 D31 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16136 D32 -1.12692 0.00000 0.00000 0.00003 0.00003 -1.12689 D33 0.98307 0.00000 0.00000 0.00003 0.00003 0.98310 D34 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D35 1.11735 0.00000 0.00000 0.00002 0.00002 1.11737 D36 -3.05585 0.00000 0.00000 0.00002 0.00002 -3.05582 D37 -0.93822 0.00000 0.00000 0.00002 0.00002 -0.93820 D38 2.36978 0.00000 0.00000 0.00011 0.00011 2.36989 D39 -1.30097 0.00000 0.00000 0.00005 0.00005 -1.30092 D40 0.64270 0.00000 0.00000 0.00005 0.00005 0.64275 D41 3.06624 0.00000 0.00000 0.00002 0.00002 3.06626 D42 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D43 -1.16137 0.00000 0.00000 0.00003 0.00003 -1.16135 D44 1.12691 0.00000 0.00000 0.00000 0.00000 1.12690 D45 -0.98308 0.00000 0.00000 0.00000 0.00000 -0.98309 D46 -3.10071 0.00000 0.00000 0.00000 0.00000 -3.10071 D47 -1.11736 0.00000 0.00000 0.00000 0.00000 -1.11736 D48 3.05584 0.00000 0.00000 0.00000 0.00000 3.05583 D49 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D50 -0.32062 0.00000 0.00000 -0.00006 -0.00006 -0.32068 D51 0.32061 0.00000 0.00000 0.00009 0.00009 0.32069 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.07474 0.00000 0.00000 0.00005 0.00005 2.07478 D54 -2.17849 0.00000 0.00000 0.00008 0.00008 -2.17842 D55 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17842 D56 -2.02995 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D61 1.21091 0.00000 0.00000 -0.00002 -0.00002 1.21088 D62 -0.58471 0.00000 0.00000 -0.00005 -0.00005 -0.58476 D63 2.98946 0.00000 0.00000 0.00003 0.00003 2.98949 D64 -0.97393 0.00000 0.00000 0.00008 0.00008 -0.97385 D65 -2.76955 0.00001 0.00000 0.00005 0.00005 -2.76949 D66 0.80462 0.00000 0.00000 0.00013 0.00013 0.80475 D67 -2.97426 0.00000 0.00000 0.00005 0.00005 -2.97421 D68 1.51331 0.00000 0.00000 0.00002 0.00002 1.51333 D69 -1.19571 0.00000 0.00000 0.00011 0.00011 -1.19561 D70 -1.57487 0.00000 0.00000 -0.00007 -0.00007 -1.57494 D71 0.62540 0.00000 0.00000 -0.00014 -0.00014 0.62526 D72 2.64004 0.00000 0.00000 -0.00012 -0.00012 2.63992 D73 -1.21092 0.00000 0.00000 0.00004 0.00004 -1.21088 D74 0.58471 0.00000 0.00000 0.00004 0.00004 0.58475 D75 -2.98948 0.00000 0.00000 0.00000 0.00000 -2.98948 D76 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D77 -1.51331 0.00000 0.00000 -0.00003 -0.00003 -1.51334 D78 1.19569 0.00000 0.00000 -0.00007 -0.00007 1.19562 D79 0.97392 0.00000 0.00000 -0.00005 -0.00005 0.97386 D80 2.76955 -0.00001 0.00000 -0.00005 -0.00005 2.76949 D81 -0.80464 0.00000 0.00000 -0.00010 -0.00010 -0.80474 D82 1.57489 0.00000 0.00000 0.00003 0.00003 1.57492 D83 -0.62537 0.00000 0.00000 0.00010 0.00010 -0.62528 D84 -2.64002 0.00000 0.00000 0.00008 0.00008 -2.63993 D85 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D86 -1.75662 0.00000 0.00000 -0.00002 -0.00002 -1.75664 D87 -0.61770 0.00000 0.00000 -0.00003 -0.00003 -0.61773 D88 2.77753 0.00000 0.00000 -0.00005 -0.00005 2.77748 D89 2.96657 0.00000 0.00000 0.00001 0.00001 2.96658 D90 0.07862 0.00000 0.00000 -0.00001 -0.00001 0.07861 D91 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D92 -2.88877 0.00000 0.00000 -0.00002 -0.00002 -2.88879 D93 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D96 0.61769 0.00000 0.00000 0.00006 0.00006 0.61775 D97 -2.96656 0.00000 0.00000 -0.00003 -0.00003 -2.96659 D98 1.75663 0.00000 0.00000 0.00000 0.00000 1.75663 D99 -2.77754 0.00000 0.00000 0.00006 0.00006 -2.77748 D100 -0.07860 0.00000 0.00000 -0.00002 -0.00002 -0.07863 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.667340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2018 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,15) 2.2686 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2686 -DE/DX = 0.0 ! ! R12 R(6,23) 2.3478 -DE/DX = 0.0 ! ! R13 R(7,16) 2.3478 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0951 -DE/DX = 0.0 ! ! R17 R(10,22) 1.098 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R19 R(11,17) 1.098 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0951 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4031 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0867 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3912 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0867 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4368 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.7886 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.7727 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2846 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4368 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.7885 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.7729 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4972 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.0212 -DE/DX = 0.0 ! ! A10 A(3,4,15) 97.8684 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.6739 -DE/DX = 0.0 ! ! A12 A(5,4,15) 107.1407 -DE/DX = 0.0 ! ! A13 A(7,4,15) 89.7545 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.497 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.0211 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8688 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.6735 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1413 -DE/DX = 0.0 ! ! A19 A(6,5,12) 89.7551 -DE/DX = 0.0 ! ! A20 A(5,6,23) 103.2282 -DE/DX = 0.0 ! ! A21 A(4,7,16) 103.2292 -DE/DX = 0.0 ! ! A22 A(11,10,15) 112.773 -DE/DX = 0.0 ! ! A23 A(11,10,16) 111.2048 -DE/DX = 0.0 ! ! A24 A(11,10,22) 109.3003 -DE/DX = 0.0 ! ! A25 A(15,10,16) 110.5371 -DE/DX = 0.0 ! ! A26 A(15,10,22) 106.9942 -DE/DX = 0.0 ! ! A27 A(16,10,22) 105.6891 -DE/DX = 0.0 ! ! A28 A(10,11,12) 112.7729 -DE/DX = 0.0 ! ! A29 A(10,11,17) 109.3003 -DE/DX = 0.0 ! ! A30 A(10,11,23) 111.2048 -DE/DX = 0.0 ! ! A31 A(12,11,17) 106.9943 -DE/DX = 0.0 ! ! A32 A(12,11,23) 110.5372 -DE/DX = 0.0 ! ! A33 A(17,11,23) 105.6891 -DE/DX = 0.0 ! ! A34 A(5,12,11) 94.3071 -DE/DX = 0.0 ! ! A35 A(5,12,13) 98.9862 -DE/DX = 0.0 ! ! A36 A(5,12,18) 98.6396 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.6024 -DE/DX = 0.0 ! ! A38 A(11,12,18) 116.6243 -DE/DX = 0.0 ! ! A39 A(13,12,18) 118.967 -DE/DX = 0.0 ! ! A40 A(12,13,14) 118.5093 -DE/DX = 0.0 ! ! A41 A(12,13,19) 120.0938 -DE/DX = 0.0 ! ! A42 A(14,13,19) 119.7778 -DE/DX = 0.0 ! ! A43 A(13,14,15) 118.5093 -DE/DX = 0.0 ! ! A44 A(13,14,20) 119.7778 -DE/DX = 0.0 ! ! A45 A(15,14,20) 120.0939 -DE/DX = 0.0 ! ! A46 A(4,15,10) 94.3067 -DE/DX = 0.0 ! ! A47 A(4,15,14) 98.9858 -DE/DX = 0.0 ! ! A48 A(4,15,21) 98.6395 -DE/DX = 0.0 ! ! A49 A(10,15,14) 119.6026 -DE/DX = 0.0 ! ! A50 A(10,15,21) 116.6244 -DE/DX = 0.0 ! ! A51 A(14,15,21) 118.9673 -DE/DX = 0.0 ! ! A52 A(7,16,10) 100.7906 -DE/DX = 0.0 ! ! A53 A(6,23,11) 100.7906 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.164 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 171.2801 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.5453 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 160.425 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2808 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -174.9531 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -20.0735 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2207 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.164 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -171.28 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5451 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -160.4264 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) 105.2803 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.9532 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 20.0719 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) -74.2214 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -152.7237 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.3265 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 152.7251 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D22 D(7,4,5,12) -102.9483 -DE/DX = 0.0 ! ! D23 D(15,4,5,1) -104.3261 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 102.9503 -DE/DX = 0.0 ! ! D25 D(15,4,5,12) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,7,16) -135.7772 -DE/DX = 0.0 ! ! D27 D(5,4,7,16) 74.5394 -DE/DX = 0.0 ! ! D28 D(15,4,7,16) -36.8235 -DE/DX = 0.0 ! ! D29 D(3,4,15,10) -175.6832 -DE/DX = 0.0 ! ! D30 D(3,4,15,14) -54.7898 -DE/DX = 0.0 ! ! D31 D(3,4,15,21) 66.5413 -DE/DX = 0.0 ! ! D32 D(5,4,15,10) -64.5678 -DE/DX = 0.0 ! ! D33 D(5,4,15,14) 56.3256 -DE/DX = 0.0 ! ! D34 D(5,4,15,21) 177.6566 -DE/DX = 0.0 ! ! D35 D(7,4,15,10) 64.0194 -DE/DX = 0.0 ! ! D36 D(7,4,15,14) -175.0871 -DE/DX = 0.0 ! ! D37 D(7,4,15,21) -53.7561 -DE/DX = 0.0 ! ! D38 D(1,5,6,23) 135.7785 -DE/DX = 0.0 ! ! D39 D(4,5,6,23) -74.5398 -DE/DX = 0.0 ! ! D40 D(12,5,6,23) 36.8241 -DE/DX = 0.0 ! ! D41 D(1,5,12,11) 175.6826 -DE/DX = 0.0 ! ! D42 D(1,5,12,13) 54.7891 -DE/DX = 0.0 ! ! D43 D(1,5,12,18) -66.5418 -DE/DX = 0.0 ! ! D44 D(4,5,12,11) 64.5671 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -56.3264 -DE/DX = 0.0 ! ! D46 D(4,5,12,18) -177.6573 -DE/DX = 0.0 ! ! D47 D(6,5,12,11) -64.02 -DE/DX = 0.0 ! ! D48 D(6,5,12,13) 175.0865 -DE/DX = 0.0 ! ! D49 D(6,5,12,18) 53.7555 -DE/DX = 0.0 ! ! D50 D(5,6,23,11) -18.3704 -DE/DX = 0.0 ! ! D51 D(4,7,16,10) 18.3693 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) 118.8737 -DE/DX = 0.0 ! ! D54 D(15,10,11,23) -124.8183 -DE/DX = 0.0 ! ! D55 D(16,10,11,12) 124.8186 -DE/DX = 0.0 ! ! D56 D(16,10,11,17) -116.3078 -DE/DX = 0.0 ! ! D57 D(16,10,11,23) 0.0001 -DE/DX = 0.0 ! ! D58 D(22,10,11,12) -118.8734 -DE/DX = 0.0 ! ! D59 D(22,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D60 D(22,10,11,23) 116.3081 -DE/DX = 0.0 ! ! D61 D(11,10,15,4) 69.3799 -DE/DX = 0.0 ! ! D62 D(11,10,15,14) -33.5013 -DE/DX = 0.0 ! ! D63 D(11,10,15,21) 171.2833 -DE/DX = 0.0 ! ! D64 D(16,10,15,4) -55.8021 -DE/DX = 0.0 ! ! D65 D(16,10,15,14) -158.6833 -DE/DX = 0.0 ! ! D66 D(16,10,15,21) 46.1013 -DE/DX = 0.0 ! ! D67 D(22,10,15,4) -170.4126 -DE/DX = 0.0 ! ! D68 D(22,10,15,14) 86.7061 -DE/DX = 0.0 ! ! D69 D(22,10,15,21) -68.5092 -DE/DX = 0.0 ! ! D70 D(11,10,16,7) -90.2332 -DE/DX = 0.0 ! ! D71 D(15,10,16,7) 35.8326 -DE/DX = 0.0 ! ! D72 D(22,10,16,7) 151.263 -DE/DX = 0.0 ! ! D73 D(10,11,12,5) -69.3806 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) 33.5013 -DE/DX = 0.0 ! ! D75 D(10,11,12,18) -171.2844 -DE/DX = 0.0 ! ! D76 D(17,11,12,5) 170.4119 -DE/DX = 0.0 ! ! D77 D(17,11,12,13) -86.7061 -DE/DX = 0.0 ! ! D78 D(17,11,12,18) 68.5082 -DE/DX = 0.0 ! ! D79 D(23,11,12,5) 55.8013 -DE/DX = 0.0 ! ! D80 D(23,11,12,13) 158.6833 -DE/DX = 0.0 ! ! D81 D(23,11,12,18) -46.1024 -DE/DX = 0.0 ! ! D82 D(10,11,23,6) 90.2345 -DE/DX = 0.0 ! ! D83 D(12,11,23,6) -35.8312 -DE/DX = 0.0 ! ! D84 D(17,11,23,6) -151.2618 -DE/DX = 0.0 ! ! D85 D(5,12,13,14) 64.8205 -DE/DX = 0.0 ! ! D86 D(5,12,13,19) -100.6468 -DE/DX = 0.0 ! ! D87 D(11,12,13,14) -35.3917 -DE/DX = 0.0 ! ! D88 D(11,12,13,19) 159.141 -DE/DX = 0.0 ! ! D89 D(18,12,13,14) 169.9719 -DE/DX = 0.0 ! ! D90 D(18,12,13,19) 4.5046 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 0.0005 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -165.5145 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) 165.5149 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D95 D(13,14,15,4) -64.8204 -DE/DX = 0.0 ! ! D96 D(13,14,15,10) 35.391 -DE/DX = 0.0 ! ! D97 D(13,14,15,21) -169.9715 -DE/DX = 0.0 ! ! D98 D(20,14,15,4) 100.6474 -DE/DX = 0.0 ! ! D99 D(20,14,15,10) -159.1411 -DE/DX = 0.0 ! ! D100 D(20,14,15,21) -4.5037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494563 -1.141792 -0.258967 2 8 0 2.072220 -0.000021 0.309129 3 6 0 1.494559 1.141800 -0.258869 4 6 0 0.343703 0.697014 -1.075318 5 6 0 0.343703 -0.696938 -1.075378 6 1 0 -0.055159 -1.342932 -1.845830 7 1 0 -0.055176 1.343082 -1.845699 8 8 0 1.929065 2.242373 -0.048738 9 8 0 1.929069 -2.242383 -0.048934 10 6 0 -2.420637 0.779145 -0.518713 11 6 0 -2.420630 -0.779120 -0.518801 12 6 0 -1.309090 -1.365612 0.327316 13 6 0 -0.898638 -0.701637 1.478919 14 6 0 -0.898640 0.701457 1.478994 15 6 0 -1.309102 1.365554 0.327467 16 1 0 -2.376792 1.175313 -1.538728 17 1 0 -3.368480 -1.142068 -0.099851 18 1 0 -1.158276 -2.440288 0.256916 19 1 0 -0.369811 -1.241358 2.259874 20 1 0 -0.369814 1.241097 2.260005 21 1 0 -1.158287 2.440236 0.257174 22 1 0 -3.368489 1.142038 -0.099719 23 1 0 -2.376779 -1.175172 -1.538861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400022 0.000000 3 C 2.283592 1.400025 0.000000 4 C 2.317782 2.321706 1.479491 0.000000 5 C 1.479494 2.321707 2.317782 1.393952 0.000000 6 H 2.227158 3.312552 3.330761 2.216791 1.081664 7 H 3.330767 3.312555 2.227156 1.081664 2.216795 8 O 3.418415 2.275279 1.201753 2.440363 3.493839 9 O 1.201753 2.275278 3.418416 3.493838 2.440364 10 C 4.368783 4.634456 3.940533 2.821016 3.182809 11 C 3.940531 4.634454 4.368776 3.182801 2.821005 12 C 2.873029 3.646701 3.806728 2.992246 2.268567 13 C 2.990217 3.269048 3.485048 3.166033 2.840399 14 C 3.485039 3.269046 2.990229 2.840413 3.166029 15 C 3.806735 3.646707 2.873042 2.268593 2.992258 16 H 4.689793 4.958799 4.077563 2.800824 3.334833 17 H 4.865646 5.574294 5.374987 4.256062 3.863948 18 H 2.998297 4.048917 4.487195 3.724708 2.658988 19 H 3.135341 3.363010 3.936925 3.922995 3.453896 20 H 3.936913 3.363008 3.135359 3.453913 3.922992 21 H 4.487198 4.048917 2.998305 2.659010 3.724719 22 H 5.374990 5.574295 4.865652 3.863963 4.256068 23 H 4.077565 4.958795 4.689777 3.334813 2.800812 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474494 2.824005 0.000000 9 O 2.824006 4.474501 4.484757 0.000000 10 C 3.443826 2.770257 4.613222 5.316980 0.000000 11 C 2.770260 3.443802 5.316976 4.613220 1.558265 12 C 2.509067 3.692061 4.862574 3.375791 2.559548 13 C 3.489509 3.993168 4.358536 3.564290 2.915430 14 C 3.993174 3.489512 3.564310 4.358520 2.512637 15 C 3.692085 2.509081 3.375806 4.862576 1.515060 16 H 3.438873 2.347824 4.679646 5.695663 1.095126 17 H 3.750584 4.494656 6.286576 5.410852 2.182868 18 H 2.615835 4.466733 5.617153 3.108764 3.543995 19 H 4.118995 4.861486 4.769790 3.408444 4.001108 20 H 4.861491 4.119006 3.408474 4.769770 3.484329 21 H 4.466753 2.615851 3.108774 5.617152 2.225927 22 H 4.494679 3.750588 5.410861 6.286574 1.098030 23 H 2.347827 3.438836 5.695645 4.679654 2.204990 11 12 13 14 15 11 C 0.000000 12 C 1.515061 0.000000 13 C 2.512638 1.391231 0.000000 14 C 2.915433 2.401585 1.403094 0.000000 15 C 2.559549 2.731166 2.401583 1.391229 0.000000 16 H 2.204990 3.328424 3.848905 3.393540 2.158434 17 H 1.098030 2.115073 2.964222 3.462867 3.272889 18 H 2.225927 1.087487 2.140937 3.381042 3.809482 19 H 3.484330 2.152316 1.086668 2.159621 3.378232 20 H 4.001111 3.378234 2.159622 1.086668 2.152314 21 H 3.543995 3.809481 3.381042 2.140937 1.087487 22 H 2.182869 3.272888 3.462860 2.964220 2.115070 23 H 1.095127 2.158436 3.393544 3.848907 3.328424 16 17 18 19 20 16 H 0.000000 17 H 2.902424 0.000000 18 H 4.216833 2.587983 0.000000 19 H 4.929264 3.817090 2.463930 0.000000 20 H 4.296820 4.498933 4.264579 2.482455 0.000000 21 H 2.511981 4.224372 4.880523 4.264579 2.463931 22 H 1.747946 2.284106 4.224368 4.498925 3.817088 23 H 2.350485 1.747946 2.511988 4.296823 4.929265 21 22 23 21 H 0.000000 22 H 2.587988 0.000000 23 H 4.216828 2.902427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936820 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142057 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158113 2.440261 0.232079 22 1 0 -3.357023 1.142050 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240141 0.8477141 0.6467041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305775 0.215544 -0.025548 -0.030438 0.325406 -0.026622 2 O 0.215544 8.360677 0.215542 -0.099418 -0.099419 0.002655 3 C -0.025548 0.215542 4.305773 0.325409 -0.030438 0.003712 4 C -0.030438 -0.099418 0.325409 5.397025 0.368534 -0.030384 5 C 0.325406 -0.099419 -0.030438 0.368534 5.397031 0.356128 6 H -0.026622 0.002655 0.003712 -0.030384 0.356128 0.527682 7 H 0.003713 0.002655 -0.026622 0.356128 -0.030384 -0.002602 8 O 0.000059 -0.065067 0.610120 -0.074188 0.003664 -0.000034 9 O 0.610119 -0.065067 0.000059 0.003664 -0.074188 0.000418 10 C 0.000133 -0.000007 0.000741 -0.012738 -0.010357 -0.000388 11 C 0.000741 -0.000007 0.000133 -0.010357 -0.012739 -0.003138 12 C -0.005492 -0.002028 0.000234 -0.018689 0.100614 -0.009879 13 C -0.002568 0.003592 -0.000912 -0.030007 -0.003730 0.000292 14 C -0.000912 0.003592 -0.002568 -0.003728 -0.030006 0.000617 15 C 0.000234 -0.002028 -0.005491 0.100610 -0.018688 0.000942 16 H -0.000019 0.000000 0.000255 -0.005205 0.001199 -0.000242 17 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000061 18 H -0.000206 0.000070 -0.000021 0.001415 -0.013635 -0.000242 19 H 0.001551 -0.000306 -0.000066 -0.000077 0.000664 -0.000073 20 H -0.000066 -0.000306 0.001551 0.000664 -0.000077 0.000007 21 H -0.000021 0.000070 -0.000206 -0.013634 0.001415 -0.000042 22 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000014 23 H 0.000255 0.000000 -0.000019 0.001199 -0.005205 0.004556 7 8 9 10 11 12 1 C 0.003713 0.000059 0.610119 0.000133 0.000741 -0.005492 2 O 0.002655 -0.065067 -0.065067 -0.000007 -0.000007 -0.002028 3 C -0.026622 0.610120 0.000059 0.000741 0.000133 0.000234 4 C 0.356128 -0.074188 0.003664 -0.012738 -0.010357 -0.018689 5 C -0.030384 0.003664 -0.074188 -0.010357 -0.012739 0.100614 6 H -0.002602 -0.000034 0.000418 -0.000388 -0.003138 -0.009879 7 H 0.527683 0.000418 -0.000034 -0.003138 -0.000388 0.000942 8 O 0.000418 7.984640 -0.000027 0.000089 0.000000 0.000023 9 O -0.000034 -0.000027 7.984641 0.000000 0.000089 -0.002597 10 C -0.003138 0.000089 0.000000 5.061522 0.327541 -0.031952 11 C -0.000388 0.000000 0.000089 0.327541 5.061522 0.372818 12 C 0.000942 0.000023 -0.002597 -0.031952 0.372818 4.989183 13 C 0.000617 0.000144 -0.002276 -0.028370 -0.031222 0.546504 14 C 0.000292 -0.002276 0.000144 -0.031222 -0.028370 -0.042801 15 C -0.009878 -0.002597 0.000023 0.372819 -0.031952 -0.021649 16 H 0.004556 0.000004 0.000000 0.364443 -0.029462 0.001400 17 H 0.000014 0.000000 -0.000001 -0.032131 0.375141 -0.035600 18 H -0.000042 0.000000 0.002777 0.004711 -0.045645 0.364728 19 H 0.000007 0.000002 0.000300 -0.000087 0.005056 -0.047013 20 H -0.000073 0.000300 0.000002 0.005056 -0.000087 0.005500 21 H -0.000242 0.002777 0.000000 -0.045645 0.004711 0.000227 22 H 0.000061 -0.000001 0.000000 0.375141 -0.032131 0.001682 23 H -0.000242 0.000000 0.000004 -0.029462 0.364443 -0.033832 13 14 15 16 17 18 1 C -0.002568 -0.000912 0.000234 -0.000019 -0.000028 -0.000206 2 O 0.003592 0.003592 -0.002028 0.000000 0.000000 0.000070 3 C -0.000912 -0.002568 -0.005491 0.000255 0.000002 -0.000021 4 C -0.030007 -0.003728 0.100610 -0.005205 0.000187 0.001415 5 C -0.003730 -0.030006 -0.018688 0.001199 0.002100 -0.013635 6 H 0.000292 0.000617 0.000942 -0.000242 0.000061 -0.000242 7 H 0.000617 0.000292 -0.009878 0.004556 0.000014 -0.000042 8 O 0.000144 -0.002276 -0.002597 0.000004 0.000000 0.000000 9 O -0.002276 0.000144 0.000023 0.000000 -0.000001 0.002777 10 C -0.028370 -0.031222 0.372819 0.364443 -0.032131 0.004711 11 C -0.031222 -0.028370 -0.031952 -0.029462 0.375141 -0.045645 12 C 0.546504 -0.042801 -0.021649 0.001400 -0.035600 0.364728 13 C 4.895975 0.512228 -0.042801 0.000743 -0.005809 -0.038226 14 C 0.512228 4.895970 0.546506 0.003594 0.001668 0.006671 15 C -0.042801 0.546506 4.989179 -0.033832 0.001682 0.000227 16 H 0.000743 0.003594 -0.033832 0.587027 0.004233 -0.000142 17 H -0.005809 0.001668 0.001682 0.004233 0.570721 -0.000718 18 H -0.038226 0.006671 0.000227 -0.000142 -0.000718 0.559472 19 H 0.372195 -0.045389 0.005500 0.000012 -0.000088 -0.006575 20 H -0.045389 0.372195 -0.047014 -0.000151 -0.000002 -0.000121 21 H 0.006671 -0.038226 0.364728 -0.001301 -0.000094 -0.000004 22 H 0.001668 -0.005809 -0.035601 -0.037927 -0.011446 -0.000094 23 H 0.003594 0.000743 0.001400 -0.009547 -0.037927 -0.001301 19 20 21 22 23 1 C 0.001551 -0.000066 -0.000021 0.000002 0.000255 2 O -0.000306 -0.000306 0.000070 0.000000 0.000000 3 C -0.000066 0.001551 -0.000206 -0.000028 -0.000019 4 C -0.000077 0.000664 -0.013634 0.002100 0.001199 5 C 0.000664 -0.000077 0.001415 0.000187 -0.005205 6 H -0.000073 0.000007 -0.000042 0.000014 0.004556 7 H 0.000007 -0.000073 -0.000242 0.000061 -0.000242 8 O 0.000002 0.000300 0.002777 -0.000001 0.000000 9 O 0.000300 0.000002 0.000000 0.000000 0.000004 10 C -0.000087 0.005056 -0.045645 0.375141 -0.029462 11 C 0.005056 -0.000087 0.004711 -0.032131 0.364443 12 C -0.047013 0.005500 0.000227 0.001682 -0.033832 13 C 0.372195 -0.045389 0.006671 0.001668 0.003594 14 C -0.045389 0.372195 -0.038226 -0.005809 0.000743 15 C 0.005500 -0.047014 0.364728 -0.035601 0.001400 16 H 0.000012 -0.000151 -0.001301 -0.037927 -0.009547 17 H -0.000088 -0.000002 -0.000094 -0.011446 -0.037927 18 H -0.006575 -0.000121 -0.000004 -0.000094 -0.001301 19 H 0.557649 -0.006169 -0.000121 -0.000002 -0.000151 20 H -0.006169 0.557650 -0.006575 -0.000088 0.000012 21 H -0.000121 -0.006575 0.559471 -0.000718 -0.000142 22 H -0.000002 -0.000088 -0.000718 0.570722 0.004233 23 H -0.000151 0.000012 -0.000142 0.004233 0.587028 Mulliken charges: 1 1 C 0.628388 2 O -0.470747 3 C 0.628387 4 C -0.228072 5 C -0.228076 6 H 0.176561 7 H 0.176560 8 O -0.458048 9 O -0.458048 10 C -0.286700 11 C -0.286698 12 C -0.132321 13 C -0.112914 14 C -0.112914 15 C -0.132319 16 H 0.150363 17 H 0.168036 18 H 0.166902 19 H 0.163181 20 H 0.163180 21 H 0.166902 22 H 0.168036 23 H 0.150362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628388 2 O -0.470747 3 C 0.628387 4 C -0.051512 5 C -0.051515 8 O -0.458048 9 O -0.458048 10 C 0.031699 11 C 0.031700 12 C 0.034581 13 C 0.050267 14 C 0.050266 15 C 0.034583 Electronic spatial extent (au): = 1919.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0000 ZZZ= 1.7530 XYY= -27.6206 XXY= 0.0000 XXZ= -9.5783 XZZ= 7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7521 YYYY= -846.9499 ZZZZ= -371.7607 XXXY= -0.0002 XXXZ= -3.5561 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= 14.3643 ZZZY= 0.0000 XXYY= -393.4805 XXZZ= -282.8039 YYZZ= -183.2142 XXYZ= 0.0002 YYXZ= 1.2253 ZZXY= -0.0001 N-N= 8.133599397202D+02 E-N=-3.054090838917D+03 KE= 6.071003233246D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C10H10O3|IR511|03-D ec-2013|0||# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|C,1.4945634106,-1.1417920803,-0.2589667342|O,2.07222 00415,-0.0000210618,0.3091286607|C,1.4945592452,1.1418001708,-0.258868 6385|C,0.343703448,0.6970141253,-1.0753175137|C,0.3437028871,-0.696937 9011,-1.0753775558|H,-0.0551592487,-1.3429323206,-1.8458297206|H,-0.05 51761392,1.3430818222,-1.845699078|O,1.9290650652,2.2423731467,-0.0487 38362|O,1.9290692469,-2.2423834692,-0.0489335515|C,-2.4206369506,0.779 1453012,-0.5187130549|C,-2.4206301876,-0.7791200988,-0.5188011906|C,-1 .3090895687,-1.3656124503,0.3273158429|C,-0.898638107,-0.701636855,1.4 789193257|C,-0.8986398229,0.7014572014,1.4789938809|C,-1.3091019652,1. 3655539335,0.3274669597|H,-2.3767919151,1.1753129202,-1.5387275429|H,- 3.3684799181,-1.1420679244,-0.0998510313|H,-1.1582761355,-2.440287605, 0.2569158536|H,-0.3698107385,-1.2413578452,2.2598735934|H,-0.369814184 5,1.2410971997,2.2600054811|H,-1.1582873794,2.4402358443,0.2571744297| H,-3.3684887734,1.1420384317,-0.0997185631|H,-2.3767794701,-1.17517181 51,-1.5388613906||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833968|R MSD=6.382e-009|RMSF=1.259e-005|Dipole=-2.3434918,0.0000183,-0.5427628| Quadrupole=-2.7739572,-3.4286906,6.2026479,-0.0000381,-0.258811,-0.000 3992|PG=C01 [X(C10H10O3)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 13 minutes 42.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:16:15 2013.