Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30351 1.35722 0.29689 C -0.84603 0.69859 1.43597 C -0.84605 -0.69867 1.43598 C -1.30344 -1.35735 0.29688 C -2.40171 -0.76157 -0.51586 C -2.40196 0.76138 -0.51558 C 1.46689 1.13968 -0.24331 C 1.46711 -1.13953 -0.24319 O 2.15488 0.00017 0.21856 O 1.94928 2.2197 0.05776 O 1.9498 -2.21941 0.05789 C 0.27727 0.70416 -1.02622 C 0.27739 -0.70435 -1.02613 H -1.15343 2.44422 0.19155 H -0.34883 1.25434 2.24549 H -0.34893 -1.25441 2.24555 H -1.15344 -2.44438 0.19168 H -3.37628 -1.12987 -0.08843 H -2.35233 -1.1442 -1.5699 H -3.37644 1.12918 -0.08751 H -2.35324 1.14443 -1.56949 H -0.14237 1.34878 -1.80266 H -0.14205 -1.34916 -1.80253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.1624 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3973 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5229 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,20) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4089 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.409 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(8,13) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(12,22) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(13,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9155 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 96.7458 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.9763 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 94.8462 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 116.2582 calculate D2E/DX2 analytically ! ! A6 A(12,1,14) 98.0364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.216 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.7328 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.3273 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2183 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 120.3266 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7311 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9203 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 96.7466 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 119.9746 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 94.8385 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 116.2553 calculate D2E/DX2 analytically ! ! A18 A(13,4,17) 98.0431 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5615 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 107.4565 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 110.0828 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.077 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.9422 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.4402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5607 calculate D2E/DX2 analytically ! ! A26 A(1,6,20) 107.4545 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 110.084 calculate D2E/DX2 analytically ! ! A28 A(5,6,20) 109.0764 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.9435 calculate D2E/DX2 analytically ! ! A30 A(20,6,21) 106.4412 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 116.2177 calculate D2E/DX2 analytically ! ! A32 A(9,7,12) 109.0192 calculate D2E/DX2 analytically ! ! A33 A(10,7,12) 134.7608 calculate D2E/DX2 analytically ! ! A34 A(9,8,11) 116.2173 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 109.0194 calculate D2E/DX2 analytically ! ! A36 A(11,8,13) 134.761 calculate D2E/DX2 analytically ! ! A37 A(7,9,8) 107.9633 calculate D2E/DX2 analytically ! ! A38 A(1,12,7) 100.0184 calculate D2E/DX2 analytically ! ! A39 A(1,12,13) 107.5795 calculate D2E/DX2 analytically ! ! A40 A(1,12,22) 88.6175 calculate D2E/DX2 analytically ! ! A41 A(7,12,13) 106.998 calculate D2E/DX2 analytically ! ! A42 A(7,12,22) 120.5112 calculate D2E/DX2 analytically ! ! A43 A(13,12,22) 126.1492 calculate D2E/DX2 analytically ! ! A44 A(4,13,8) 100.0275 calculate D2E/DX2 analytically ! ! A45 A(4,13,12) 107.5754 calculate D2E/DX2 analytically ! ! A46 A(4,13,23) 88.6195 calculate D2E/DX2 analytically ! ! A47 A(8,13,12) 106.9972 calculate D2E/DX2 analytically ! ! A48 A(8,13,23) 120.508 calculate D2E/DX2 analytically ! ! A49 A(12,13,23) 126.1499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6824 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -156.0344 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -65.8849 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,15) 104.3982 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -169.2257 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 1.0575 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.2341 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) 88.4879 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -155.9896 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,5) 68.4149 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,20) -170.8631 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,21) -55.3405 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 169.8509 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,20) -69.427 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,21) 46.0955 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,7) -54.0321 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 57.5219 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,22) -174.7929 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,7) -174.9647 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -63.4108 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,22) 64.2744 calculate D2E/DX2 analytically ! ! D22 D(14,1,12,7) 67.6237 calculate D2E/DX2 analytically ! ! D23 D(14,1,12,13) 179.1777 calculate D2E/DX2 analytically ! ! D24 D(14,1,12,22) -53.1371 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0052 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) 170.3293 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -170.3188 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0053 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.6766 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 65.8831 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 169.2318 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 156.04 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -104.4003 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) -1.0515 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.1944 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) -88.5303 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) 155.9478 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -68.4517 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,18) 170.8235 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,19) 55.3017 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) -169.8908 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) 69.3845 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) -46.1374 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,8) 54.0234 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,12) -57.5321 calculate D2E/DX2 analytically ! ! D46 D(3,4,13,23) 174.7821 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,8) 174.9596 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,12) 63.404 calculate D2E/DX2 analytically ! ! D49 D(5,4,13,23) -64.2818 calculate D2E/DX2 analytically ! ! D50 D(17,4,13,8) -67.6323 calculate D2E/DX2 analytically ! ! D51 D(17,4,13,12) -179.1878 calculate D2E/DX2 analytically ! ! D52 D(17,4,13,23) 53.1264 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0261 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,20) -119.7784 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 123.8581 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,1) 119.8343 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,20) 0.0297 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,21) -116.3338 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -123.8038 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,20) 116.3917 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,21) 0.0282 calculate D2E/DX2 analytically ! ! D62 D(10,7,9,8) -179.0096 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,8) 0.5318 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,1) 111.6809 calculate D2E/DX2 analytically ! ! D65 D(9,7,12,13) -0.326 calculate D2E/DX2 analytically ! ! D66 D(9,7,12,22) -153.9795 calculate D2E/DX2 analytically ! ! D67 D(10,7,12,1) -68.8986 calculate D2E/DX2 analytically ! ! D68 D(10,7,12,13) 179.0945 calculate D2E/DX2 analytically ! ! D69 D(10,7,12,22) 25.441 calculate D2E/DX2 analytically ! ! D70 D(11,8,9,7) 179.0023 calculate D2E/DX2 analytically ! ! D71 D(13,8,9,7) -0.5327 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,4) -111.6774 calculate D2E/DX2 analytically ! ! D73 D(9,8,13,12) 0.3285 calculate D2E/DX2 analytically ! ! D74 D(9,8,13,23) 153.9758 calculate D2E/DX2 analytically ! ! D75 D(11,8,13,4) 68.9102 calculate D2E/DX2 analytically ! ! D76 D(11,8,13,12) -179.0839 calculate D2E/DX2 analytically ! ! D77 D(11,8,13,23) -25.4366 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,4) 0.0068 calculate D2E/DX2 analytically ! ! D79 D(1,12,13,8) -106.7202 calculate D2E/DX2 analytically ! ! D80 D(1,12,13,23) 101.5498 calculate D2E/DX2 analytically ! ! D81 D(7,12,13,4) 106.7255 calculate D2E/DX2 analytically ! ! D82 D(7,12,13,8) -0.0015 calculate D2E/DX2 analytically ! ! D83 D(7,12,13,23) -151.7315 calculate D2E/DX2 analytically ! ! D84 D(22,12,13,4) -101.5364 calculate D2E/DX2 analytically ! ! D85 D(22,12,13,8) 151.7366 calculate D2E/DX2 analytically ! ! D86 D(22,12,13,23) 0.0066 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 -1.303511 1.357220 0.296891 2 6 0 -0.846034 0.698590 1.435972 3 6 0 -0.846054 -0.698666 1.435979 4 6 0 -1.303439 -1.357346 0.296884 5 6 0 -2.401707 -0.761566 -0.515860 6 6 0 -2.401964 0.761379 -0.515581 7 6 0 1.466886 1.139678 -0.243310 8 6 0 1.467106 -1.139533 -0.243189 9 8 0 2.154884 0.000172 0.218563 10 8 0 1.949280 2.219696 0.057761 11 8 0 1.949799 -2.219415 0.057887 12 6 0 0.277268 0.704164 -1.026225 13 6 0 0.277390 -0.704348 -1.026133 14 1 0 -1.153433 2.444223 0.191547 15 1 0 -0.348826 1.254338 2.245490 16 1 0 -0.348935 -1.254410 2.245553 17 1 0 -1.153440 -2.444380 0.191681 18 1 0 -3.376278 -1.129866 -0.088430 19 1 0 -2.352333 -1.144195 -1.569901 20 1 0 -3.376445 1.129183 -0.087509 21 1 0 -2.353239 1.144430 -1.569495 22 1 0 -0.142375 1.348785 -1.802662 23 1 0 -0.142051 -1.349155 -1.802531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394463 1.397256 0.000000 4 C 2.714566 2.394497 1.393053 0.000000 5 C 2.521081 2.891682 2.496735 1.490536 0.000000 6 C 1.490549 2.496683 2.891570 2.521082 1.522945 7 C 2.830944 2.892083 3.398413 3.768506 4.319146 8 C 3.768525 3.398367 2.892176 2.831085 3.896783 9 O 3.715940 3.312911 3.313020 3.716045 4.677835 10 O 3.373677 3.467998 4.269685 4.840722 5.305474 11 O 4.840812 4.269725 3.468228 3.373994 4.624944 12 C 2.162402 2.706336 3.048316 2.915317 3.096085 13 C 2.915425 3.048324 2.706317 2.162360 2.727858 14 H 1.102360 2.165716 3.394237 3.805986 3.512221 15 H 2.172336 1.100631 2.171812 3.395474 3.987887 16 H 3.395454 2.171806 1.100632 2.172323 3.475941 17 H 3.806015 3.394263 2.165705 1.102365 2.211480 18 H 3.260434 3.474074 2.985262 2.120584 1.126113 19 H 3.292722 3.834067 3.391561 2.151859 1.122428 20 H 2.120570 2.984859 3.473460 3.260052 2.169915 21 H 2.151884 3.391647 3.834251 3.293073 2.178375 22 H 2.399257 3.377372 3.895641 3.616533 3.348735 23 H 3.616770 3.895736 3.377381 2.399257 2.665863 6 7 8 9 10 6 C 0.000000 7 C 3.896825 0.000000 8 C 4.319417 2.279210 0.000000 9 O 4.677956 1.408950 1.408965 0.000000 10 O 4.624796 1.220568 3.406975 2.234819 0.000000 11 O 5.305830 3.406967 1.220567 2.234825 4.439111 12 C 2.728061 1.489234 2.329823 2.360199 2.503495 13 C 3.096442 2.329837 1.489232 2.360212 3.538372 14 H 2.211521 2.959225 4.460889 4.113280 3.113702 15 H 3.475903 3.082869 3.901507 3.456867 3.316529 16 H 3.987756 3.901704 3.083024 3.457134 4.705065 17 H 3.512253 4.461030 2.959561 4.113583 5.603428 18 H 2.169920 5.350799 4.845866 5.653758 6.293052 19 H 2.178363 4.643528 4.043303 4.982287 5.698151 20 H 1.126116 4.845847 5.350821 5.653666 5.438168 21 H 1.122424 4.043778 4.644417 4.982935 4.723963 22 H 2.665965 2.250561 3.348747 3.343876 2.931669 23 H 3.349299 3.348752 2.250528 3.343863 4.535532 11 12 13 14 15 11 O 0.000000 12 C 3.538357 0.000000 13 C 2.503494 1.408511 0.000000 14 H 5.603341 2.560797 3.666537 0.000000 15 H 4.704917 3.376211 3.864209 2.506372 0.000000 16 H 3.316819 3.864282 3.376208 4.306512 2.508748 17 H 3.114258 3.666544 2.560870 4.888603 4.306512 18 H 5.438347 4.194225 3.796003 4.218239 4.505227 19 H 4.723783 3.259880 2.721138 4.173345 4.931958 20 H 6.293100 3.796241 4.194443 2.597881 3.824267 21 H 5.699119 2.721864 3.260894 2.496049 4.310900 22 H 4.535514 1.092928 2.234849 2.489798 4.054513 23 H 2.931611 2.234860 1.092933 4.403290 4.817407 16 17 18 19 20 16 H 0.000000 17 H 2.506321 0.000000 18 H 3.824630 2.597579 0.000000 19 H 4.310852 2.496196 1.800951 0.000000 20 H 4.504499 4.217825 2.259049 2.900782 0.000000 21 H 4.932166 4.173824 2.900446 2.288625 1.800962 22 H 4.817400 4.403153 4.420456 3.339617 3.667313 23 H 4.054475 2.489840 3.666941 2.231921 4.420946 21 22 23 21 H 0.000000 22 H 2.232498 0.000000 23 H 3.340902 2.697940 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 -1.303511 1.357220 0.296891 2 6 0 -0.846034 0.698590 1.435972 3 6 0 -0.846054 -0.698666 1.435979 4 6 0 -1.303439 -1.357346 0.296884 5 6 0 -2.401707 -0.761566 -0.515860 6 6 0 -2.401964 0.761379 -0.515581 7 6 0 1.466886 1.139678 -0.243310 8 6 0 1.467106 -1.139533 -0.243189 9 8 0 2.154884 0.000172 0.218563 10 8 0 1.949280 2.219696 0.057761 11 8 0 1.949799 -2.219415 0.057887 12 6 0 0.277268 0.704163 -1.026225 13 6 0 0.277390 -0.704348 -1.026133 14 1 0 -1.153433 2.444223 0.191547 15 1 0 -0.348826 1.254338 2.245490 16 1 0 -0.348935 -1.254410 2.245553 17 1 0 -1.153440 -2.444380 0.191681 18 1 0 -3.376278 -1.129866 -0.088430 19 1 0 -2.352333 -1.144195 -1.569901 20 1 0 -3.376445 1.129183 -0.087509 21 1 0 -2.353239 1.144430 -1.569495 22 1 0 -0.142375 1.348785 -1.802662 23 1 0 -0.142051 -1.349155 -1.802531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578331 0.8580814 0.6509369 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 817.5113599187 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) = -612.671563833 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= 2.21D-01 1.27D-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= 1.37D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-03 5.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-05 4.89D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-08 1.64D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-11 5.03D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 397 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 -- -19.19842 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23271 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11400 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88518 -0.81590 -0.77803 -0.77767 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62702 -0.60723 -0.57685 Alpha occ. eigenvalues -- -0.53903 -0.50093 -0.49577 -0.48873 -0.46703 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39534 -0.39229 -0.37646 -0.36894 Alpha occ. eigenvalues -- -0.36100 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26135 -0.24773 Alpha virt. eigenvalues -- -0.06251 -0.05625 0.01074 0.04502 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13495 Alpha virt. eigenvalues -- 0.13557 0.14865 0.16614 0.16977 0.17182 Alpha virt. eigenvalues -- 0.19119 0.21459 0.21595 0.22229 0.25201 Alpha virt. eigenvalues -- 0.27489 0.28179 0.29997 0.31301 0.38225 Alpha virt. eigenvalues -- 0.39912 0.41624 0.44837 0.45190 0.46610 Alpha virt. eigenvalues -- 0.48350 0.50128 0.52744 0.53591 0.54224 Alpha virt. eigenvalues -- 0.55815 0.56412 0.57448 0.59502 0.61923 Alpha virt. eigenvalues -- 0.62183 0.64068 0.65036 0.65398 0.67185 Alpha virt. eigenvalues -- 0.69725 0.71830 0.73808 0.75505 0.77844 Alpha virt. eigenvalues -- 0.77930 0.78049 0.80655 0.81106 0.81906 Alpha virt. eigenvalues -- 0.82648 0.83118 0.83544 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85876 0.86680 0.89545 0.89674 0.91169 Alpha virt. eigenvalues -- 0.93861 0.94790 0.98149 1.00027 1.02018 Alpha virt. eigenvalues -- 1.03845 1.05672 1.06832 1.07408 1.08326 Alpha virt. eigenvalues -- 1.13799 1.16526 1.18809 1.20712 1.23724 Alpha virt. eigenvalues -- 1.24797 1.34645 1.35169 1.35396 1.38805 Alpha virt. eigenvalues -- 1.41221 1.41812 1.42892 1.45458 1.49301 Alpha virt. eigenvalues -- 1.50457 1.53758 1.55059 1.63601 1.63895 Alpha virt. eigenvalues -- 1.67080 1.72683 1.74105 1.74497 1.75813 Alpha virt. eigenvalues -- 1.76637 1.79674 1.80884 1.81909 1.83504 Alpha virt. eigenvalues -- 1.83510 1.85629 1.86089 1.87627 1.90424 Alpha virt. eigenvalues -- 1.92787 1.94041 1.97983 1.99225 2.02164 Alpha virt. eigenvalues -- 2.03922 2.04558 2.06166 2.07395 2.11822 Alpha virt. eigenvalues -- 2.12717 2.14605 2.21585 2.21692 2.26783 Alpha virt. eigenvalues -- 2.26858 2.28630 2.30128 2.32532 2.34741 Alpha virt. eigenvalues -- 2.38046 2.39140 2.41981 2.42179 2.44309 Alpha virt. eigenvalues -- 2.52341 2.57024 2.58448 2.62078 2.64501 Alpha virt. eigenvalues -- 2.65602 2.66220 2.67683 2.68542 2.70080 Alpha virt. eigenvalues -- 2.71777 2.76367 2.81116 2.87461 2.91525 Alpha virt. eigenvalues -- 2.99012 3.02165 3.10644 3.13161 3.21273 Alpha virt. eigenvalues -- 4.03967 4.09917 4.12338 4.18837 4.23813 Alpha virt. eigenvalues -- 4.36259 4.41472 4.42521 4.52073 4.54426 Alpha virt. eigenvalues -- 4.56304 4.76865 4.93633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996313 0.524834 -0.041444 -0.022783 -0.034006 0.373112 2 C 0.524834 4.902279 0.542495 -0.041432 -0.028827 -0.032828 3 C -0.041444 0.542495 4.902240 0.524858 -0.032823 -0.028817 4 C -0.022783 -0.041432 0.524858 4.996263 0.373106 -0.034017 5 C -0.034006 -0.028827 -0.032823 0.373106 5.076334 0.326605 6 C 0.373112 -0.032828 -0.028817 -0.034017 0.326605 5.076291 7 C -0.012066 -0.004643 -0.001311 0.000403 0.000131 0.001277 8 C 0.000403 -0.001311 -0.004645 -0.012066 0.001277 0.000132 9 O -0.001261 0.002517 0.002515 -0.001260 -0.000014 -0.000014 10 O -0.002205 -0.002489 0.000150 0.000021 0.000000 0.000091 11 O 0.000021 0.000150 -0.002487 -0.002203 0.000091 0.000000 12 C 0.126051 -0.008365 -0.039010 -0.023935 -0.012852 -0.019745 13 C -0.023925 -0.039005 -0.008369 0.126066 -0.019758 -0.012843 14 H 0.365019 -0.035902 0.006225 0.000205 0.005078 -0.045551 15 H -0.046668 0.371826 -0.043624 0.005407 -0.000099 0.004941 16 H 0.005408 -0.043627 0.371825 -0.046669 0.004942 -0.000099 17 H 0.000205 0.006224 -0.035901 0.365025 -0.045557 0.005078 18 H 0.001865 0.001893 -0.005289 -0.036545 0.371555 -0.033672 19 H 0.001791 0.000721 0.003854 -0.036350 0.364400 -0.033352 20 H -0.036555 -0.005297 0.001896 0.001861 -0.033677 0.371559 21 H -0.036337 0.003856 0.000720 0.001796 -0.033351 0.364406 22 H -0.013890 0.000249 0.000961 0.001357 -0.000568 -0.004222 23 H 0.001357 0.000961 0.000250 -0.013892 -0.004229 -0.000567 7 8 9 10 11 12 1 C -0.012066 0.000403 -0.001261 -0.002205 0.000021 0.126051 2 C -0.004643 -0.001311 0.002517 -0.002489 0.000150 -0.008365 3 C -0.001311 -0.004645 0.002515 0.000150 -0.002487 -0.039010 4 C 0.000403 -0.012066 -0.001260 0.000021 -0.002203 -0.023935 5 C 0.000131 0.001277 -0.000014 0.000000 0.000091 -0.012852 6 C 0.001277 0.000132 -0.000014 0.000091 0.000000 -0.019745 7 C 4.347833 -0.026908 0.219053 0.598591 0.000584 0.303262 8 C -0.026908 4.347867 0.219050 0.000584 0.598601 -0.026987 9 O 0.219053 0.219050 8.345052 -0.078197 -0.078197 -0.091163 10 O 0.598591 0.000584 -0.078197 8.012554 -0.000041 -0.066715 11 O 0.000584 0.598601 -0.078197 -0.000041 8.012525 0.002923 12 C 0.303262 -0.026987 -0.091163 -0.066715 0.002923 5.427747 13 C -0.026983 0.303246 -0.091167 0.002924 -0.066710 0.360588 14 H -0.000022 -0.000036 0.000080 0.002971 0.000000 -0.016992 15 H 0.001817 -0.000083 -0.000332 0.000360 0.000002 0.000768 16 H -0.000083 0.001816 -0.000332 0.000002 0.000360 0.000054 17 H -0.000036 -0.000022 0.000080 0.000000 0.002965 0.001804 18 H 0.000005 -0.000045 0.000000 0.000000 -0.000001 0.000193 19 H -0.000031 0.000374 0.000000 0.000000 0.000003 0.001529 20 H -0.000045 0.000005 0.000000 -0.000001 0.000000 0.002829 21 H 0.000373 -0.000031 0.000000 0.000003 0.000000 -0.007581 22 H -0.023724 0.003186 0.002134 0.000168 -0.000026 0.355226 23 H 0.003185 -0.023725 0.002134 -0.000026 0.000168 -0.028809 13 14 15 16 17 18 1 C -0.023925 0.365019 -0.046668 0.005408 0.000205 0.001865 2 C -0.039005 -0.035902 0.371826 -0.043627 0.006224 0.001893 3 C -0.008369 0.006225 -0.043624 0.371825 -0.035901 -0.005289 4 C 0.126066 0.000205 0.005407 -0.046669 0.365025 -0.036545 5 C -0.019758 0.005078 -0.000099 0.004942 -0.045557 0.371555 6 C -0.012843 -0.045551 0.004941 -0.000099 0.005078 -0.033672 7 C -0.026983 -0.000022 0.001817 -0.000083 -0.000036 0.000005 8 C 0.303246 -0.000036 -0.000083 0.001816 -0.000022 -0.000045 9 O -0.091167 0.000080 -0.000332 -0.000332 0.000080 0.000000 10 O 0.002924 0.002971 0.000360 0.000002 0.000000 0.000000 11 O -0.066710 0.000000 0.000002 0.000360 0.002965 -0.000001 12 C 0.360588 -0.016992 0.000768 0.000054 0.001804 0.000193 13 C 5.427753 0.001804 0.000054 0.000767 -0.016986 0.002830 14 H 0.001804 0.555311 -0.006020 -0.000111 0.000000 -0.000108 15 H 0.000054 -0.006020 0.551759 -0.005981 -0.000111 0.000003 16 H 0.000767 -0.000111 -0.005981 0.551774 -0.006020 -0.000089 17 H -0.016986 0.000000 -0.000111 -0.006020 0.555324 -0.001213 18 H 0.002830 -0.000108 0.000003 -0.000089 -0.001213 0.576380 19 H -0.007594 -0.000168 0.000013 -0.000143 -0.001691 -0.033845 20 H 0.000193 -0.001210 -0.000089 0.000003 -0.000108 -0.012932 21 H 0.001527 -0.001696 -0.000143 0.000013 -0.000168 0.004484 22 H -0.028808 -0.000487 -0.000099 0.000009 -0.000056 0.000019 23 H 0.355225 -0.000056 0.000009 -0.000099 -0.000487 0.000080 19 20 21 22 23 1 C 0.001791 -0.036555 -0.036337 -0.013890 0.001357 2 C 0.000721 -0.005297 0.003856 0.000249 0.000961 3 C 0.003854 0.001896 0.000720 0.000961 0.000250 4 C -0.036350 0.001861 0.001796 0.001357 -0.013892 5 C 0.364400 -0.033677 -0.033351 -0.000568 -0.004229 6 C -0.033352 0.371559 0.364406 -0.004222 -0.000567 7 C -0.000031 -0.000045 0.000373 -0.023724 0.003185 8 C 0.000374 0.000005 -0.000031 0.003186 -0.023725 9 O 0.000000 0.000000 0.000000 0.002134 0.002134 10 O 0.000000 -0.000001 0.000003 0.000168 -0.000026 11 O 0.000003 0.000000 0.000000 -0.000026 0.000168 12 C 0.001529 0.002829 -0.007581 0.355226 -0.028809 13 C -0.007594 0.000193 0.001527 -0.028808 0.355225 14 H -0.000168 -0.001210 -0.001696 -0.000487 -0.000056 15 H 0.000013 -0.000089 -0.000143 -0.000099 0.000009 16 H -0.000143 0.000003 0.000013 0.000009 -0.000099 17 H -0.001691 -0.000108 -0.000168 -0.000056 -0.000487 18 H -0.033845 -0.012932 0.004484 0.000019 0.000080 19 H 0.596085 0.004487 -0.011641 -0.000403 0.006167 20 H 0.004487 0.576384 -0.033842 0.000080 0.000019 21 H -0.011641 -0.033842 0.596051 0.006161 -0.000402 22 H -0.000403 0.000080 0.006161 0.520865 -0.002785 23 H 0.006167 0.000019 -0.000402 -0.002785 0.520863 Mulliken charges: 1 1 C -0.125237 2 C -0.114279 3 C -0.114268 4 C -0.125216 5 C -0.277758 6 C -0.277766 7 C 0.619338 8 C 0.619319 9 O -0.450677 10 O -0.468744 11 O -0.468728 12 C -0.240823 13 C -0.240828 14 H 0.171665 15 H 0.166291 16 H 0.166281 17 H 0.171650 18 H 0.164433 19 H 0.145795 20 H 0.164438 21 H 0.145802 22 H 0.184652 23 H 0.184660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046428 2 C 0.052012 3 C 0.052013 4 C 0.046434 5 C 0.032470 6 C 0.032475 7 C 0.619338 8 C 0.619319 9 O -0.450677 10 O -0.468744 11 O -0.468728 12 C -0.056171 13 C -0.056168 APT charges: 1 1 C -0.450345 2 C -0.510509 3 C -0.510524 4 C -0.450428 5 C -0.992906 6 C -0.993022 7 C -0.425866 8 C -0.425965 9 O -0.074047 10 O 0.397442 11 O 0.397553 12 C -0.565794 13 C -0.565809 14 H 0.506245 15 H 0.517354 16 H 0.517376 17 H 0.506308 18 H 0.628395 19 H 0.409377 20 H 0.628313 21 H 0.409570 22 H 0.523626 23 H 0.523654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055900 2 C 0.006846 3 C 0.006852 4 C 0.055880 5 C 0.044866 6 C 0.044862 7 C -0.425866 8 C -0.425965 9 O -0.074047 10 O 0.397442 11 O 0.397553 12 C -0.042168 13 C -0.042154 Electronic spatial extent (au): = 1899.8093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5285 Y= -0.0007 Z= -1.5907 Tot= 6.7195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4595 YY= -82.1998 ZZ= -69.3109 XY= 0.0005 XZ= -0.6201 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4694 YY= -4.2097 ZZ= 8.6792 XY= 0.0005 XZ= -0.6201 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4408 YYY= -0.0077 ZZZ= 1.9441 XYY= -27.9519 XXY= 0.0040 XXZ= -8.4509 XZZ= 8.4980 YZZ= 0.0008 YYZ= -1.8213 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3338 YYYY= -838.6689 ZZZZ= -357.5632 XXXY= 0.0196 XXXZ= -7.6680 YYYX= -0.0021 YYYZ= 0.0007 ZZZX= 15.3231 ZZZY= -0.0020 XXYY= -393.0599 XXZZ= -278.4794 YYZZ= -179.0920 XXYZ= 0.0004 YYXZ= -0.8503 ZZXY= -0.0033 N-N= 8.175113599187D+02 E-N=-3.062174389813D+03 KE= 6.068795423887D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.285 -0.005 225.963 -13.708 0.001 167.637 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 0.019275656 0.012878776 -0.007521176 2 6 -0.002464509 -0.003264046 0.021394380 3 6 -0.002469757 0.003260321 0.021401867 4 6 0.019281680 -0.012883042 -0.007513003 5 6 -0.023793922 -0.020330291 -0.014135236 6 6 -0.023794410 0.020332021 -0.014110324 7 6 0.035741198 0.020592103 0.012661647 8 6 0.035759963 -0.020581198 0.012654242 9 8 -0.032204993 -0.000007903 -0.011704234 10 8 -0.024712071 -0.015892257 -0.015469650 11 8 -0.024722384 0.015887431 -0.015463298 12 6 -0.000717279 0.010373170 0.001300986 13 6 -0.000709037 -0.010373686 0.001304318 14 1 -0.002235791 -0.009137083 0.004307139 15 1 -0.002365641 -0.004865540 -0.008302269 16 1 -0.002363707 0.004864913 -0.008302949 17 1 -0.002230727 0.009140965 0.004301999 18 1 0.013870627 0.003038951 -0.007575708 19 1 -0.003635527 0.002410681 0.015859515 20 1 0.013869529 -0.003028427 -0.007583990 21 1 -0.003622586 -0.002420348 0.015857428 22 1 0.007123292 -0.004844851 0.003317297 23 1 0.007120394 0.004849341 0.003321020 ------------------------------------------------------------------- Cartesian Forces: Max 0.035759963 RMS 0.013966146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027648470 RMS 0.006441359 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 --- -0.02977 0.00085 0.00188 0.00716 0.00844 Eigenvalues --- 0.01321 0.01473 0.01484 0.01682 0.01739 Eigenvalues --- 0.02077 0.02432 0.02815 0.03045 0.03303 Eigenvalues --- 0.03594 0.03814 0.03940 0.04168 0.04204 Eigenvalues --- 0.04391 0.04799 0.04900 0.05262 0.06598 Eigenvalues --- 0.07112 0.07643 0.07724 0.08561 0.09293 Eigenvalues --- 0.10183 0.11194 0.11492 0.12010 0.12023 Eigenvalues --- 0.13257 0.14979 0.17865 0.18059 0.23006 Eigenvalues --- 0.24494 0.25512 0.26798 0.27655 0.27693 Eigenvalues --- 0.28414 0.29240 0.29315 0.29447 0.31317 Eigenvalues --- 0.32058 0.32905 0.32957 0.33263 0.33391 Eigenvalues --- 0.34511 0.34820 0.34951 0.40797 0.41858 Eigenvalues --- 0.44195 0.80585 0.81776 Eigenvectors required to have negative eigenvalues: R10 R3 D83 D85 D1 1 -0.53641 -0.53634 0.15143 -0.15141 0.14794 D29 D35 D7 D2 D32 1 -0.14794 0.14192 -0.14190 0.13914 -0.13914 RFO step: Lambda0=1.369003276D-03 Lambda=-2.11964914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03055272 RMS(Int)= 0.00084056 Iteration 2 RMS(Cart)= 0.00088085 RMS(Int)= 0.00016883 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00016882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.01093 0.00000 -0.00254 -0.00259 2.62989 R2 2.81673 0.01279 0.00000 0.03554 0.03553 2.85226 R3 4.08635 0.00371 0.00000 0.15005 0.15008 4.23643 R4 2.08316 -0.00973 0.00000 -0.02505 -0.02505 2.05811 R5 2.64043 -0.00432 0.00000 0.00718 0.00706 2.64749 R6 2.07989 -0.00963 0.00000 -0.02344 -0.02344 2.05645 R7 2.63249 0.01093 0.00000 -0.00254 -0.00260 2.62989 R8 2.07989 -0.00963 0.00000 -0.02344 -0.02344 2.05645 R9 2.81671 0.01281 0.00000 0.03556 0.03556 2.85226 R10 4.08627 0.00371 0.00000 0.15007 0.15011 4.23638 R11 2.08317 -0.00973 0.00000 -0.02506 -0.02506 2.05811 R12 2.87795 0.01395 0.00000 0.05006 0.05005 2.92800 R13 2.12805 -0.01587 0.00000 -0.04788 -0.04788 2.08017 R14 2.12108 -0.01588 0.00000 -0.04665 -0.04665 2.07443 R15 2.12805 -0.01587 0.00000 -0.04788 -0.04788 2.08017 R16 2.12107 -0.01588 0.00000 -0.04664 -0.04664 2.07443 R17 2.66253 -0.00520 0.00000 -0.01685 -0.01685 2.64568 R18 2.30654 -0.02765 0.00000 -0.03348 -0.03348 2.27306 R19 2.81425 -0.00889 0.00000 -0.01736 -0.01736 2.79689 R20 2.66256 -0.00520 0.00000 -0.01688 -0.01688 2.64568 R21 2.30654 -0.02765 0.00000 -0.03348 -0.03348 2.27306 R22 2.81424 -0.00889 0.00000 -0.01735 -0.01736 2.79689 R23 2.66170 0.00542 0.00000 -0.02356 -0.02343 2.63827 R24 2.06533 -0.00795 0.00000 -0.01906 -0.01906 2.04627 R25 2.06534 -0.00795 0.00000 -0.01907 -0.01907 2.04627 A1 2.09292 0.00040 0.00000 0.00080 0.00094 2.09386 A2 1.68853 0.00203 0.00000 0.01659 0.01656 1.70509 A3 2.09398 -0.00048 0.00000 -0.00907 -0.00920 2.08478 A4 1.65538 0.00136 0.00000 -0.00906 -0.00922 1.64616 A5 2.02909 -0.00135 0.00000 0.00500 0.00497 2.03406 A6 1.71106 0.00027 0.00000 0.00057 0.00078 1.71183 A7 2.06326 0.00060 0.00000 0.00592 0.00580 2.06905 A8 2.10718 -0.00064 0.00000 -0.00724 -0.00748 2.09970 A9 2.10011 -0.00035 0.00000 -0.00444 -0.00472 2.09539 A10 2.06330 0.00060 0.00000 0.00591 0.00578 2.06908 A11 2.10010 -0.00035 0.00000 -0.00443 -0.00471 2.09538 A12 2.10715 -0.00064 0.00000 -0.00723 -0.00748 2.09968 A13 2.09300 0.00041 0.00000 0.00080 0.00094 2.09394 A14 1.68855 0.00203 0.00000 0.01658 0.01656 1.70510 A15 2.09395 -0.00048 0.00000 -0.00907 -0.00920 2.08475 A16 1.65524 0.00136 0.00000 -0.00906 -0.00921 1.64603 A17 2.02904 -0.00135 0.00000 0.00501 0.00498 2.03402 A18 1.71117 0.00027 0.00000 0.00055 0.00075 1.71193 A19 1.98202 -0.00298 0.00000 -0.00897 -0.00900 1.97303 A20 1.87547 0.00005 0.00000 -0.00490 -0.00488 1.87059 A21 1.92131 0.00077 0.00000 0.00451 0.00454 1.92585 A22 1.90375 0.00255 0.00000 0.00570 0.00571 1.90946 A23 1.91885 0.00181 0.00000 0.01357 0.01354 1.93239 A24 1.85773 -0.00220 0.00000 -0.01057 -0.01060 1.84713 A25 1.98201 -0.00298 0.00000 -0.00895 -0.00898 1.97303 A26 1.87543 0.00005 0.00000 -0.00491 -0.00490 1.87054 A27 1.92133 0.00077 0.00000 0.00452 0.00455 1.92588 A28 1.90374 0.00255 0.00000 0.00570 0.00571 1.90945 A29 1.91888 0.00181 0.00000 0.01356 0.01352 1.93240 A30 1.85775 -0.00220 0.00000 -0.01057 -0.01060 1.84715 A31 2.02838 0.02509 0.00000 0.07809 0.07818 2.10656 A32 1.90274 -0.00778 0.00000 -0.01977 -0.02017 1.88257 A33 2.35202 -0.01730 0.00000 -0.05814 -0.05804 2.29398 A34 2.02837 0.02509 0.00000 0.07810 0.07819 2.10656 A35 1.90275 -0.00778 0.00000 -0.01977 -0.02017 1.88258 A36 2.35202 -0.01730 0.00000 -0.05815 -0.05805 2.29397 A37 1.88432 0.01185 0.00000 0.02313 0.02267 1.90699 A38 1.74565 -0.00133 0.00000 -0.01907 -0.01897 1.72668 A39 1.87762 0.00014 0.00000 -0.00448 -0.00444 1.87318 A40 1.54667 0.00199 0.00000 0.00196 0.00191 1.54858 A41 1.86747 0.00184 0.00000 0.00792 0.00773 1.87519 A42 2.10332 -0.00293 0.00000 -0.00748 -0.00752 2.09580 A43 2.20172 0.00037 0.00000 0.00886 0.00884 2.21056 A44 1.74581 -0.00133 0.00000 -0.01908 -0.01898 1.72683 A45 1.87755 0.00015 0.00000 -0.00447 -0.00443 1.87312 A46 1.54670 0.00198 0.00000 0.00193 0.00188 1.54858 A47 1.86745 0.00184 0.00000 0.00793 0.00773 1.87519 A48 2.10326 -0.00292 0.00000 -0.00746 -0.00750 2.09576 A49 2.20173 0.00037 0.00000 0.00886 0.00883 2.21056 D1 0.58787 0.00461 0.00000 0.00701 0.00706 0.59493 D2 -2.72331 0.00195 0.00000 -0.03162 -0.03164 -2.75496 D3 -1.14991 0.00170 0.00000 0.00747 0.00766 -1.14225 D4 1.82209 -0.00096 0.00000 -0.03117 -0.03104 1.79105 D5 -2.95354 0.00024 0.00000 -0.00116 -0.00102 -2.95457 D6 0.01846 -0.00242 0.00000 -0.03980 -0.03973 -0.02127 D7 -0.56259 -0.00334 0.00000 -0.00215 -0.00221 -0.56480 D8 1.54441 -0.00195 0.00000 -0.00399 -0.00396 1.54044 D9 -2.72253 -0.00413 0.00000 -0.01689 -0.01687 -2.73940 D10 1.19406 -0.00006 0.00000 0.01196 0.01180 1.20587 D11 -2.98212 0.00132 0.00000 0.01012 0.01005 -2.97208 D12 -0.96587 -0.00085 0.00000 -0.00278 -0.00286 -0.96874 D13 2.96446 0.00070 0.00000 0.00882 0.00877 2.97323 D14 -1.21173 0.00209 0.00000 0.00698 0.00701 -1.20472 D15 0.80452 -0.00009 0.00000 -0.00592 -0.00590 0.79862 D16 -0.94304 -0.00314 0.00000 -0.01192 -0.01182 -0.95486 D17 1.00395 -0.00163 0.00000 -0.01249 -0.01240 0.99155 D18 -3.05071 -0.00044 0.00000 -0.00321 -0.00317 -3.05388 D19 -3.05371 -0.00416 0.00000 -0.01384 -0.01378 -3.06749 D20 -1.10673 -0.00264 0.00000 -0.01441 -0.01436 -1.12108 D21 1.12180 -0.00146 0.00000 -0.00513 -0.00513 1.11667 D22 1.18026 -0.00309 0.00000 -0.01722 -0.01714 1.16311 D23 3.12724 -0.00158 0.00000 -0.01778 -0.01772 3.10952 D24 -0.92742 -0.00039 0.00000 -0.00850 -0.00849 -0.93591 D25 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D26 2.97281 -0.00268 0.00000 -0.03878 -0.03890 2.93390 D27 -2.97262 0.00268 0.00000 0.03877 0.03889 -2.93373 D28 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D29 -0.58777 -0.00461 0.00000 -0.00703 -0.00708 -0.59485 D30 1.14988 -0.00170 0.00000 -0.00749 -0.00768 1.14220 D31 2.95365 -0.00024 0.00000 0.00111 0.00097 2.95462 D32 2.72341 -0.00195 0.00000 0.03162 0.03164 2.75505 D33 -1.82213 0.00096 0.00000 0.03117 0.03105 -1.79108 D34 -0.01835 0.00242 0.00000 0.03977 0.03969 0.02134 D35 0.56190 0.00334 0.00000 0.00220 0.00226 0.56416 D36 -1.54515 0.00195 0.00000 0.00404 0.00401 -1.54113 D37 2.72180 0.00413 0.00000 0.01694 0.01692 2.73873 D38 -1.19471 0.00006 0.00000 -0.01191 -0.01175 -1.20646 D39 2.98143 -0.00132 0.00000 -0.01007 -0.00999 2.97144 D40 0.96520 0.00085 0.00000 0.00283 0.00292 0.96811 D41 -2.96515 -0.00070 0.00000 -0.00874 -0.00869 -2.97385 D42 1.21099 -0.00209 0.00000 -0.00691 -0.00694 1.20405 D43 -0.80525 0.00009 0.00000 0.00599 0.00597 -0.79927 D44 0.94289 0.00314 0.00000 0.01191 0.01180 0.95469 D45 -1.00412 0.00162 0.00000 0.01246 0.01237 -0.99175 D46 3.05052 0.00044 0.00000 0.00320 0.00316 3.05368 D47 3.05362 0.00416 0.00000 0.01382 0.01376 3.06738 D48 1.10661 0.00264 0.00000 0.01438 0.01433 1.12094 D49 -1.12193 0.00146 0.00000 0.00512 0.00512 -1.11681 D50 -1.18041 0.00309 0.00000 0.01721 0.01713 -1.16328 D51 -3.12742 0.00158 0.00000 0.01776 0.01770 -3.10972 D52 0.92723 0.00039 0.00000 0.00851 0.00849 0.93572 D53 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00043 D54 -2.09053 0.00008 0.00000 0.00801 0.00801 -2.08252 D55 2.16173 0.00023 0.00000 0.00979 0.00975 2.17148 D56 2.09150 -0.00008 0.00000 -0.00806 -0.00806 2.08345 D57 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D58 -2.03041 0.00015 0.00000 0.00175 0.00172 -2.02869 D59 -2.16078 -0.00023 0.00000 -0.00984 -0.00980 -2.17058 D60 2.03142 -0.00015 0.00000 -0.00179 -0.00176 2.02966 D61 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D62 -3.12431 0.00157 0.00000 0.03489 0.03400 -3.09030 D63 0.00928 0.00288 0.00000 0.05259 0.05321 0.06249 D64 1.94920 -0.00152 0.00000 -0.04232 -0.04228 1.90691 D65 -0.00569 -0.00173 0.00000 -0.03227 -0.03220 -0.03789 D66 -2.68745 -0.00063 0.00000 -0.05319 -0.05294 -2.74039 D67 -1.20251 0.00042 0.00000 -0.01898 -0.01932 -1.22183 D68 3.12579 0.00022 0.00000 -0.00893 -0.00924 3.11655 D69 0.44403 0.00132 0.00000 -0.02985 -0.02997 0.41406 D70 3.12418 -0.00157 0.00000 -0.03484 -0.03395 3.09023 D71 -0.00930 -0.00288 0.00000 -0.05259 -0.05321 -0.06250 D72 -1.94914 0.00152 0.00000 0.04229 0.04226 -1.90688 D73 0.00573 0.00173 0.00000 0.03225 0.03218 0.03792 D74 2.68738 0.00063 0.00000 0.05320 0.05295 2.74034 D75 1.20271 -0.00043 0.00000 0.01888 0.01922 1.22193 D76 -3.12560 -0.00023 0.00000 0.00884 0.00915 -3.11646 D77 -0.44395 -0.00132 0.00000 0.02979 0.02991 -0.41404 D78 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D79 -1.86262 0.00066 0.00000 0.02003 0.02000 -1.84262 D80 1.77238 0.00292 0.00000 0.00312 0.00306 1.77544 D81 1.86271 -0.00066 0.00000 -0.02001 -0.01999 1.84273 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D83 -2.64821 0.00226 0.00000 -0.01689 -0.01693 -2.66515 D84 -1.77214 -0.00292 0.00000 -0.00315 -0.00309 -1.77523 D85 2.64830 -0.00226 0.00000 0.01687 0.01691 2.66521 D86 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.027648 0.000450 NO RMS Force 0.006441 0.000300 NO Maximum Displacement 0.113076 0.001800 NO RMS Displacement 0.030491 0.001200 NO Predicted change in Energy=-1.076155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311410 1.365517 0.322503 2 6 0 -0.876127 0.700441 1.464854 3 6 0 -0.876150 -0.700552 1.464862 4 6 0 -1.311341 -1.365658 0.322490 5 6 0 -2.416065 -0.774811 -0.519313 6 6 0 -2.416305 0.774620 -0.519037 7 6 0 1.491802 1.141734 -0.259301 8 6 0 1.492029 -1.141562 -0.259166 9 8 0 2.131318 0.000180 0.238662 10 8 0 1.908413 2.240425 -0.002076 11 8 0 1.908898 -2.240136 -0.001871 12 6 0 0.325881 0.697975 -1.055698 13 6 0 0.326009 -0.698135 -1.055604 14 1 0 -1.155522 2.439955 0.236314 15 1 0 -0.366388 1.245486 2.256900 16 1 0 -0.366489 -1.245600 2.256954 17 1 0 -1.155504 -2.440114 0.236406 18 1 0 -3.369310 -1.140745 -0.108062 19 1 0 -2.363632 -1.162964 -1.544801 20 1 0 -3.369464 1.140100 -0.107177 21 1 0 -2.364477 1.163162 -1.544409 22 1 0 -0.086962 1.344346 -1.820099 23 1 0 -0.086652 -1.344688 -1.819950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391676 0.000000 3 C 2.400640 1.400993 0.000000 4 C 2.731175 2.400662 1.391680 0.000000 5 C 2.551455 2.912851 2.512728 1.509353 0.000000 6 C 1.509352 2.512663 2.912742 2.551451 1.549432 7 C 2.871684 2.962184 3.460339 3.805668 4.360296 8 C 3.805660 3.460257 2.962268 2.871833 3.933876 9 O 3.704531 3.322445 3.322567 3.704652 4.674808 10 O 3.352323 3.503868 4.307556 4.845203 5.297196 11 O 4.845239 4.307510 3.504015 3.352591 4.595675 12 C 2.241823 2.792491 3.123135 2.972958 3.158334 13 C 2.973043 3.123117 2.792479 2.241795 2.795077 14 H 1.089104 2.147855 3.383809 3.809777 3.534779 15 H 2.156238 1.088229 2.161999 3.384221 3.998766 16 H 3.384214 2.161997 1.088229 2.156227 3.482824 17 H 3.809796 3.383818 2.147841 1.089106 2.221116 18 H 3.271343 3.475628 2.980555 2.114520 1.100777 19 H 3.314697 3.839658 3.388879 2.152946 1.097742 20 H 2.114480 2.980153 3.475042 3.270979 2.178465 21 H 2.152966 3.388947 3.839825 3.315017 2.192995 22 H 2.467887 3.439231 3.949100 3.665230 3.406991 23 H 3.665426 3.949147 3.439216 2.467864 2.728110 6 7 8 9 10 6 C 0.000000 7 C 3.933896 0.000000 8 C 4.360546 2.283296 0.000000 9 O 4.674906 1.400033 1.400035 0.000000 10 O 4.595543 1.202850 3.417207 2.264142 0.000000 11 O 5.297509 3.417205 1.202850 2.264143 4.480561 12 C 2.795257 1.480048 2.319108 2.328495 2.448199 13 C 3.158671 2.319115 1.480048 2.328499 3.499865 14 H 2.221142 2.989873 4.481327 4.093389 3.079666 15 H 3.482772 3.129680 3.934755 3.444214 3.356724 16 H 3.998645 3.934991 3.129820 3.444491 4.736113 17 H 3.534803 4.481473 2.990194 4.093683 5.599277 18 H 2.178472 5.372429 4.863687 5.628395 6.268804 19 H 2.192988 4.672100 4.064411 4.973753 5.675687 20 H 1.100779 4.863646 5.372447 5.628288 5.392378 21 H 1.097742 4.064831 4.672927 4.974339 4.668712 22 H 2.728221 2.229269 3.333086 3.311502 2.844238 23 H 3.407510 3.333082 2.229247 3.311486 4.487536 11 12 13 14 15 11 O 0.000000 12 C 3.499856 0.000000 13 C 2.448195 1.396110 0.000000 14 H 5.599167 2.626470 3.702918 0.000000 15 H 4.735877 3.428163 3.902532 2.476339 0.000000 16 H 3.356901 3.902630 3.428165 4.276550 2.491086 17 H 3.080151 3.702923 2.626531 4.880070 4.276534 18 H 5.392534 4.234777 3.840459 4.223845 4.506071 19 H 4.668560 3.306932 2.773004 4.196776 4.923671 20 H 6.268827 3.840669 4.234990 2.590202 3.823405 21 H 5.676584 2.773674 3.307881 2.502548 4.295240 22 H 4.487530 1.082841 2.219623 2.563399 4.087759 23 H 2.844198 2.219625 1.082841 4.437818 4.838177 16 17 18 19 20 16 H 0.000000 17 H 2.476292 0.000000 18 H 3.823771 2.589972 0.000000 19 H 4.295201 2.502676 1.753882 0.000000 20 H 4.505390 4.223458 2.280845 2.895265 0.000000 21 H 4.923866 4.197204 2.894956 2.326126 1.753900 22 H 4.838215 4.437695 4.458761 3.397884 3.708185 23 H 4.087698 2.563398 3.707829 2.300733 4.459217 21 22 23 21 H 0.000000 22 H 2.301284 0.000000 23 H 3.399077 2.689033 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 -1.312418 1.365526 0.301904 2 6 0 -0.901186 0.700420 1.453113 3 6 0 -0.901228 -0.700573 1.453089 4 6 0 -1.312386 -1.365649 0.301831 5 6 0 -2.399213 -0.774768 -0.562931 6 6 0 -2.399438 0.774663 -0.562626 7 6 0 1.502370 1.141718 -0.221015 8 6 0 1.502564 -1.141578 -0.220927 9 8 0 2.131292 0.000144 0.290218 10 8 0 1.913512 2.240397 0.044910 11 8 0 1.913934 -2.240164 0.045026 12 6 0 0.353394 0.697992 -1.041688 13 6 0 0.353502 -0.698118 -1.041622 14 1 0 -1.154745 2.439965 0.219025 15 1 0 -0.408156 1.245440 2.255682 16 1 0 -0.408291 -1.245646 2.255680 17 1 0 -1.154793 -2.440105 0.219010 18 1 0 -3.360874 -1.140698 -0.171760 19 1 0 -2.325300 -1.162899 -1.587103 20 1 0 -3.361016 1.140147 -0.170829 21 1 0 -2.326123 1.163227 -1.586677 22 1 0 -0.043327 1.344386 -1.814561 23 1 0 -0.043055 -1.344648 -1.814465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336615 0.8526797 0.6477508 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 814.9576988907 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000009 0.008742 0.000006 Ang= -1.00 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) = -612.682262708 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.005963415 0.000963125 -0.002120782 2 6 -0.003541759 -0.000319871 0.005095086 3 6 -0.003544809 0.000318386 0.005097797 4 6 0.005963491 -0.000964961 -0.002119522 5 6 -0.003733325 -0.003502787 -0.002039643 6 6 -0.003731673 0.003504270 -0.002037387 7 6 0.005912383 0.001604849 0.001514047 8 6 0.005916974 -0.001602673 0.001510234 9 8 -0.006902121 -0.000001253 0.000363515 10 8 -0.002335330 0.000349743 -0.002839481 11 8 -0.002337604 -0.000350544 -0.002835915 12 6 -0.000748558 0.001544892 -0.000828422 13 6 -0.000743708 -0.001544418 -0.000827295 14 1 -0.000739112 -0.000971938 0.001544091 15 1 0.000699506 -0.000699766 -0.001654518 16 1 0.000700123 0.000699617 -0.001654776 17 1 -0.000735975 0.000973013 0.001540750 18 1 0.001423584 0.000239204 -0.000727853 19 1 -0.000831015 -0.000324552 0.001754394 20 1 0.001423232 -0.000236583 -0.000730760 21 1 -0.000827196 0.000321498 0.001754633 22 1 0.001375505 -0.000603081 0.000120405 23 1 0.001373971 0.000603831 0.000121404 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902121 RMS 0.002451315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004585913 RMS 0.001069382 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 --- -0.02967 0.00085 0.00188 0.00716 0.00834 Eigenvalues --- 0.01321 0.01472 0.01484 0.01679 0.01739 Eigenvalues --- 0.02077 0.02432 0.02819 0.03044 0.03285 Eigenvalues --- 0.03594 0.03831 0.03940 0.04164 0.04176 Eigenvalues --- 0.04385 0.04798 0.04899 0.05255 0.06596 Eigenvalues --- 0.06992 0.07643 0.07716 0.08560 0.09291 Eigenvalues --- 0.10123 0.11187 0.11489 0.12002 0.12009 Eigenvalues --- 0.13252 0.14978 0.17859 0.18057 0.22978 Eigenvalues --- 0.24486 0.25477 0.26798 0.27655 0.27719 Eigenvalues --- 0.28523 0.29235 0.29429 0.29446 0.31365 Eigenvalues --- 0.32106 0.32956 0.32957 0.33275 0.33391 Eigenvalues --- 0.34421 0.34820 0.34973 0.40794 0.41849 Eigenvalues --- 0.44135 0.80584 0.82121 Eigenvectors required to have negative eigenvalues: R10 R3 D83 D85 D1 1 -0.54387 -0.54381 0.14995 -0.14993 0.14467 D29 D35 D7 D2 D32 1 -0.14467 0.13810 -0.13808 0.13650 -0.13650 RFO step: Lambda0=4.036988763D-05 Lambda=-2.19541851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063527 RMS(Int)= 0.00087037 Iteration 2 RMS(Cart)= 0.00104487 RMS(Int)= 0.00026999 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62989 0.00210 0.00000 -0.00062 -0.00066 2.62923 R2 2.85226 0.00270 0.00000 0.01053 0.01056 2.86282 R3 4.23643 0.00172 0.00000 0.04231 0.04231 4.27874 R4 2.05811 -0.00119 0.00000 -0.00294 -0.00294 2.05517 R5 2.64749 -0.00069 0.00000 0.00257 0.00249 2.64999 R6 2.05645 -0.00122 0.00000 -0.00277 -0.00277 2.05368 R7 2.62989 0.00210 0.00000 -0.00063 -0.00067 2.62923 R8 2.05645 -0.00122 0.00000 -0.00277 -0.00277 2.05368 R9 2.85226 0.00270 0.00000 0.01053 0.01056 2.86282 R10 4.23638 0.00172 0.00000 0.04241 0.04241 4.27879 R11 2.05811 -0.00119 0.00000 -0.00294 -0.00294 2.05517 R12 2.92800 0.00320 0.00000 0.01590 0.01597 2.94398 R13 2.08017 -0.00158 0.00000 -0.00404 -0.00404 2.07613 R14 2.07443 -0.00157 0.00000 -0.00381 -0.00381 2.07062 R15 2.08017 -0.00158 0.00000 -0.00404 -0.00404 2.07613 R16 2.07443 -0.00157 0.00000 -0.00381 -0.00381 2.07062 R17 2.64568 -0.00024 0.00000 -0.00107 -0.00106 2.64462 R18 2.27306 -0.00110 0.00000 -0.00073 -0.00073 2.27232 R19 2.79689 -0.00041 0.00000 -0.00127 -0.00127 2.79561 R20 2.64568 -0.00024 0.00000 -0.00107 -0.00105 2.64463 R21 2.27306 -0.00110 0.00000 -0.00073 -0.00073 2.27232 R22 2.79689 -0.00041 0.00000 -0.00127 -0.00128 2.79561 R23 2.63827 0.00138 0.00000 -0.00365 -0.00366 2.63461 R24 2.04627 -0.00097 0.00000 -0.00207 -0.00207 2.04421 R25 2.04627 -0.00097 0.00000 -0.00207 -0.00207 2.04420 A1 2.09386 -0.00014 0.00000 -0.00625 -0.00635 2.08751 A2 1.70509 0.00108 0.00000 0.02038 0.02049 1.72559 A3 2.08478 -0.00028 0.00000 -0.00807 -0.00843 2.07635 A4 1.64616 0.00018 0.00000 0.00073 0.00068 1.64684 A5 2.03406 -0.00014 0.00000 0.00215 0.00207 2.03613 A6 1.71183 0.00013 0.00000 0.00933 0.00939 1.72123 A7 2.06905 0.00011 0.00000 -0.00036 -0.00043 2.06862 A8 2.09970 -0.00024 0.00000 -0.00372 -0.00414 2.09556 A9 2.09539 -0.00009 0.00000 -0.00421 -0.00465 2.09073 A10 2.06908 0.00011 0.00000 -0.00038 -0.00044 2.06863 A11 2.09538 -0.00009 0.00000 -0.00420 -0.00465 2.09073 A12 2.09968 -0.00024 0.00000 -0.00371 -0.00413 2.09555 A13 2.09394 -0.00014 0.00000 -0.00628 -0.00638 2.08756 A14 1.70510 0.00108 0.00000 0.02036 0.02047 1.72557 A15 2.08475 -0.00028 0.00000 -0.00805 -0.00841 2.07634 A16 1.64603 0.00018 0.00000 0.00079 0.00074 1.64677 A17 2.03402 -0.00014 0.00000 0.00217 0.00209 2.03611 A18 1.71193 0.00013 0.00000 0.00927 0.00933 1.72126 A19 1.97303 -0.00067 0.00000 -0.00455 -0.00462 1.96840 A20 1.87059 -0.00001 0.00000 -0.00293 -0.00293 1.86766 A21 1.92585 0.00015 0.00000 0.00294 0.00296 1.92881 A22 1.90946 0.00048 0.00000 -0.00095 -0.00100 1.90846 A23 1.93239 0.00051 0.00000 0.00792 0.00798 1.94037 A24 1.84713 -0.00046 0.00000 -0.00275 -0.00275 1.84438 A25 1.97303 -0.00067 0.00000 -0.00455 -0.00463 1.96840 A26 1.87054 -0.00001 0.00000 -0.00291 -0.00290 1.86763 A27 1.92588 0.00015 0.00000 0.00294 0.00296 1.92884 A28 1.90945 0.00048 0.00000 -0.00095 -0.00100 1.90845 A29 1.93240 0.00051 0.00000 0.00791 0.00798 1.94038 A30 1.84715 -0.00046 0.00000 -0.00275 -0.00276 1.84439 A31 2.10656 0.00459 0.00000 0.01806 0.01868 2.12525 A32 1.88257 -0.00146 0.00000 -0.00688 -0.00812 1.87445 A33 2.29398 -0.00313 0.00000 -0.01117 -0.01055 2.28343 A34 2.10656 0.00459 0.00000 0.01806 0.01868 2.12524 A35 1.88258 -0.00146 0.00000 -0.00688 -0.00813 1.87445 A36 2.29397 -0.00313 0.00000 -0.01117 -0.01054 2.28343 A37 1.90699 0.00215 0.00000 0.00364 0.00173 1.90872 A38 1.72668 -0.00033 0.00000 -0.01506 -0.01484 1.71184 A39 1.87318 -0.00007 0.00000 -0.00264 -0.00267 1.87051 A40 1.54858 0.00072 0.00000 0.01404 0.01393 1.56251 A41 1.87519 0.00033 0.00000 0.00154 0.00100 1.87619 A42 2.09580 -0.00066 0.00000 -0.00109 -0.00074 2.09506 A43 2.21056 0.00010 0.00000 0.00005 0.00022 2.21077 A44 1.72683 -0.00033 0.00000 -0.01513 -0.01491 1.71192 A45 1.87312 -0.00007 0.00000 -0.00263 -0.00265 1.87047 A46 1.54858 0.00072 0.00000 0.01400 0.01390 1.56248 A47 1.87519 0.00033 0.00000 0.00155 0.00101 1.87619 A48 2.09576 -0.00065 0.00000 -0.00106 -0.00071 2.09506 A49 2.21056 0.00010 0.00000 0.00006 0.00022 2.21078 D1 0.59493 0.00150 0.00000 0.02190 0.02192 0.61685 D2 -2.75496 0.00032 0.00000 -0.02337 -0.02343 -2.77839 D3 -1.14225 0.00067 0.00000 0.01012 0.01026 -1.13199 D4 1.79105 -0.00051 0.00000 -0.03515 -0.03509 1.75596 D5 -2.95457 -0.00008 0.00000 -0.01119 -0.01097 -2.96553 D6 -0.02127 -0.00126 0.00000 -0.05646 -0.05632 -0.07759 D7 -0.56480 -0.00118 0.00000 -0.01927 -0.01922 -0.58402 D8 1.54044 -0.00100 0.00000 -0.02521 -0.02522 1.51522 D9 -2.73940 -0.00147 0.00000 -0.02857 -0.02857 -2.76798 D10 1.20587 0.00016 0.00000 0.00382 0.00388 1.20975 D11 -2.97208 0.00035 0.00000 -0.00212 -0.00211 -2.97419 D12 -0.96874 -0.00013 0.00000 -0.00548 -0.00547 -0.97421 D13 2.97323 0.00038 0.00000 0.01515 0.01525 2.98848 D14 -1.20472 0.00056 0.00000 0.00920 0.00926 -1.19546 D15 0.79862 0.00009 0.00000 0.00584 0.00590 0.80452 D16 -0.95486 -0.00080 0.00000 -0.00291 -0.00258 -0.95744 D17 0.99155 -0.00059 0.00000 -0.00799 -0.00806 0.98349 D18 -3.05388 -0.00023 0.00000 -0.00318 -0.00309 -3.05696 D19 -3.06749 -0.00087 0.00000 -0.00012 0.00018 -3.06731 D20 -1.12108 -0.00067 0.00000 -0.00520 -0.00530 -1.12638 D21 1.11667 -0.00031 0.00000 -0.00039 -0.00032 1.11635 D22 1.16311 -0.00078 0.00000 -0.00395 -0.00360 1.15951 D23 3.10952 -0.00058 0.00000 -0.00903 -0.00908 3.10044 D24 -0.93591 -0.00022 0.00000 -0.00422 -0.00411 -0.94001 D25 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D26 2.93390 -0.00119 0.00000 -0.04514 -0.04520 2.88870 D27 -2.93373 0.00119 0.00000 0.04506 0.04511 -2.88862 D28 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D29 -0.59485 -0.00150 0.00000 -0.02194 -0.02196 -0.61681 D30 1.14220 -0.00067 0.00000 -0.01011 -0.01025 1.13195 D31 2.95462 0.00008 0.00000 0.01112 0.01090 2.96552 D32 2.75505 -0.00032 0.00000 0.02333 0.02339 2.77844 D33 -1.79108 0.00051 0.00000 0.03516 0.03509 -1.75599 D34 0.02134 0.00125 0.00000 0.05639 0.05624 0.07759 D35 0.56416 0.00119 0.00000 0.01956 0.01952 0.58368 D36 -1.54113 0.00100 0.00000 0.02552 0.02553 -1.51560 D37 2.73873 0.00147 0.00000 0.02888 0.02889 2.76761 D38 -1.20646 -0.00016 0.00000 -0.00352 -0.00358 -1.21004 D39 2.97144 -0.00034 0.00000 0.00243 0.00242 2.97386 D40 0.96811 0.00013 0.00000 0.00579 0.00578 0.97389 D41 -2.97385 -0.00037 0.00000 -0.01481 -0.01492 -2.98877 D42 1.20405 -0.00056 0.00000 -0.00886 -0.00891 1.19514 D43 -0.79927 -0.00009 0.00000 -0.00550 -0.00556 -0.80483 D44 0.95469 0.00080 0.00000 0.00295 0.00262 0.95731 D45 -0.99175 0.00059 0.00000 0.00804 0.00812 -0.98364 D46 3.05368 0.00023 0.00000 0.00324 0.00315 3.05683 D47 3.06738 0.00087 0.00000 0.00013 -0.00017 3.06721 D48 1.12094 0.00067 0.00000 0.00522 0.00532 1.12626 D49 -1.11681 0.00031 0.00000 0.00042 0.00035 -1.11645 D50 -1.16328 0.00078 0.00000 0.00399 0.00364 -1.15964 D51 -3.10972 0.00058 0.00000 0.00908 0.00914 -3.10058 D52 0.93572 0.00022 0.00000 0.00428 0.00417 0.93989 D53 0.00043 0.00000 0.00000 -0.00020 -0.00020 0.00023 D54 -2.08252 0.00011 0.00000 0.00706 0.00710 -2.07542 D55 2.17148 0.00009 0.00000 0.00640 0.00642 2.17790 D56 2.08345 -0.00011 0.00000 -0.00748 -0.00752 2.07593 D57 0.00050 0.00000 0.00000 -0.00022 -0.00022 0.00028 D58 -2.02869 -0.00002 0.00000 -0.00089 -0.00090 -2.02958 D59 -2.17058 -0.00009 0.00000 -0.00680 -0.00683 -2.17741 D60 2.02966 0.00002 0.00000 0.00046 0.00047 2.03013 D61 0.00047 0.00000 0.00000 -0.00021 -0.00021 0.00027 D62 -3.09030 0.00099 0.00000 0.09800 0.09815 -2.99215 D63 0.06249 0.00146 0.00000 0.09734 0.09737 0.15987 D64 1.90691 -0.00095 0.00000 -0.06737 -0.06725 1.83966 D65 -0.03789 -0.00083 0.00000 -0.05893 -0.05877 -0.09666 D66 -2.74039 -0.00043 0.00000 -0.06002 -0.05984 -2.80022 D67 -1.22183 -0.00048 0.00000 -0.06839 -0.06838 -1.29021 D68 3.11655 -0.00036 0.00000 -0.05995 -0.05990 3.05665 D69 0.41406 0.00004 0.00000 -0.06105 -0.06097 0.35309 D70 3.09023 -0.00099 0.00000 -0.09793 -0.09807 2.99216 D71 -0.06250 -0.00146 0.00000 -0.09731 -0.09735 -0.15985 D72 -1.90688 0.00095 0.00000 0.06731 0.06720 -1.83968 D73 0.03792 0.00083 0.00000 0.05887 0.05871 0.09663 D74 2.74034 0.00043 0.00000 0.06005 0.05987 2.80020 D75 1.22193 0.00047 0.00000 0.06828 0.06827 1.29020 D76 -3.11646 0.00036 0.00000 0.05983 0.05978 -3.05668 D77 -0.41404 -0.00004 0.00000 0.06102 0.06094 -0.35310 D78 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D79 -1.84262 0.00027 0.00000 0.01745 0.01740 -1.82521 D80 1.77544 0.00094 0.00000 0.01649 0.01643 1.79186 D81 1.84273 -0.00027 0.00000 -0.01745 -0.01741 1.82532 D82 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D83 -2.66515 0.00067 0.00000 -0.00093 -0.00094 -2.66609 D84 -1.77523 -0.00094 0.00000 -0.01659 -0.01654 -1.79177 D85 2.66521 -0.00067 0.00000 0.00089 0.00091 2.66612 D86 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.004586 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.128021 0.001800 NO RMS Displacement 0.020618 0.001200 NO Predicted change in Energy=-1.202074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309150 1.365456 0.326402 2 6 0 -0.897612 0.701073 1.477499 3 6 0 -0.897601 -0.701239 1.477496 4 6 0 -1.309066 -1.365636 0.326382 5 6 0 -2.420536 -0.779061 -0.519554 6 6 0 -2.420693 0.778824 -0.519397 7 6 0 1.495194 1.141997 -0.259004 8 6 0 1.495383 -1.141790 -0.258908 9 8 0 2.074060 0.000177 0.306407 10 8 0 1.929705 2.243038 -0.047290 11 8 0 1.930075 -2.242740 -0.047094 12 6 0 0.341792 0.697060 -1.071557 13 6 0 0.341918 -0.697115 -1.071510 14 1 0 -1.157426 2.440049 0.255772 15 1 0 -0.367978 1.241007 2.257891 16 1 0 -0.367984 -1.241167 2.257905 17 1 0 -1.157300 -2.440225 0.255768 18 1 0 -3.368997 -1.143164 -0.101392 19 1 0 -2.375772 -1.174754 -1.540356 20 1 0 -3.369117 1.142637 -0.100897 21 1 0 -2.376280 1.174733 -1.540130 22 1 0 -0.060158 1.342993 -1.840571 23 1 0 -0.059905 -1.343177 -1.840481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391328 0.000000 3 C 2.401170 1.402312 0.000000 4 C 2.731092 2.401177 1.391327 0.000000 5 C 2.559252 2.915187 2.512687 1.514940 0.000000 6 C 1.514939 2.512651 2.915129 2.559251 1.557885 7 C 2.873495 2.989210 3.484023 3.807200 4.369358 8 C 3.807134 3.483917 2.989240 2.873605 3.941310 9 O 3.648355 3.270099 3.270199 3.648478 4.635819 10 O 3.376385 3.563196 4.357453 4.863312 5.317961 11 O 4.863246 4.357320 3.563194 3.376512 4.614476 12 C 2.264211 2.834401 3.160539 2.989027 3.180267 13 C 2.989044 3.160509 2.834406 2.264238 2.818248 14 H 1.087547 2.141064 3.380504 3.809359 3.543902 15 H 2.152196 1.086763 2.159128 3.378012 4.000984 16 H 3.378014 2.159128 1.086763 2.152187 3.484363 17 H 3.809364 3.380506 2.141059 1.087548 2.226287 18 H 3.274012 3.464369 2.965803 2.115608 1.098640 19 H 3.327933 3.848524 3.393618 2.158474 1.095725 20 H 2.115584 2.965577 3.464043 3.273807 2.183576 21 H 2.158491 3.393655 3.848614 3.328105 2.204732 22 H 2.501251 3.481807 3.986197 3.686750 3.437962 23 H 3.686826 3.986190 3.481780 2.501241 2.763268 6 7 8 9 10 6 C 0.000000 7 C 3.941303 0.000000 8 C 4.369469 2.283787 0.000000 9 O 4.635844 1.399475 1.399477 0.000000 10 O 4.614409 1.202462 3.419134 2.275163 0.000000 11 O 5.318092 3.419134 1.202462 2.275164 4.485779 12 C 2.818314 1.479374 2.317873 2.320600 2.441442 13 C 3.180447 2.317875 1.479371 2.320601 3.494938 14 H 2.226297 2.997719 4.486854 4.049449 3.108220 15 H 3.484334 3.133045 3.934985 3.363257 3.405477 16 H 4.000923 3.935191 3.133107 3.363459 4.767912 17 H 3.543913 4.486984 2.997925 4.049669 5.617330 18 H 2.183586 5.376538 4.866930 5.576773 6.288524 19 H 2.204732 4.689731 4.077872 4.959033 5.696287 20 H 1.098640 4.866879 5.376517 5.576673 5.412141 21 H 1.095724 4.078071 4.690158 4.959315 4.680956 22 H 2.763315 2.227302 3.330992 3.311730 2.825861 23 H 3.438237 3.330990 2.227297 3.311728 4.476050 11 12 13 14 15 11 O 0.000000 12 C 3.494938 0.000000 13 C 2.441440 1.394174 0.000000 14 H 5.617197 2.654706 3.721761 0.000000 15 H 4.767651 3.447445 3.917293 2.463618 0.000000 16 H 3.405473 3.917374 3.447457 4.264165 2.482173 17 H 3.108475 3.721777 2.654761 4.880273 4.264152 18 H 5.412226 4.254128 3.861474 4.225876 4.500734 19 H 4.680892 3.332959 2.798892 4.216307 4.928877 20 H 6.288490 3.861550 4.254240 2.588835 3.818428 21 H 5.696751 2.799223 3.333470 2.512348 4.296817 22 H 4.476055 1.081747 2.217015 2.608099 4.111271 23 H 2.825858 2.217019 1.081746 4.462244 4.854851 16 17 18 19 20 16 H 0.000000 17 H 2.463597 0.000000 18 H 3.818634 2.588732 0.000000 19 H 4.296791 2.512400 1.748746 0.000000 20 H 4.500363 4.225665 2.285801 2.903288 0.000000 21 H 4.928985 4.216524 2.903119 2.349487 1.748756 22 H 4.854909 4.462185 4.489336 3.433839 3.743770 23 H 4.111215 2.608074 3.743598 2.341299 4.489578 21 22 23 21 H 0.000000 22 H 2.341580 0.000000 23 H 3.434483 2.686170 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 -1.310825 1.365523 0.298102 2 6 0 -0.931896 0.701076 1.460305 3 6 0 -0.931968 -0.701236 1.460253 4 6 0 -1.310905 -1.365569 0.297988 5 6 0 -2.398084 -0.778898 -0.578882 6 6 0 -2.398152 0.778987 -0.578675 7 6 0 1.508874 1.141912 -0.208132 8 6 0 1.508923 -1.141875 -0.208111 9 8 0 2.071525 0.000038 0.373311 10 8 0 1.937319 2.242920 0.015769 11 8 0 1.937414 -2.242859 0.015817 12 6 0 0.378778 0.697072 -1.052849 13 6 0 0.378819 -0.697102 -1.052848 14 1 0 -1.157107 2.440109 0.231809 15 1 0 -0.424408 1.240951 2.255317 16 1 0 -0.424564 -1.241222 2.255243 17 1 0 -1.157276 -2.440165 0.231637 18 1 0 -3.357963 -1.142957 -0.187599 19 1 0 -2.324624 -1.174560 -1.598033 20 1 0 -3.357959 1.142845 -0.187027 21 1 0 -2.324997 1.174927 -1.597738 22 1 0 -0.001325 1.343056 -1.832851 23 1 0 -0.001236 -1.343114 -1.832849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248814 0.8479871 0.6465221 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 813.4933504214 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= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000009 0.003836 0.000024 Ang= -0.44 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) = -612.683387276 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000375254 -0.000090119 -0.000244972 2 6 -0.000073374 0.000257889 0.000438782 3 6 -0.000073475 -0.000258045 0.000439796 4 6 0.000375322 0.000089985 -0.000245901 5 6 -0.000393184 -0.000437085 -0.000221677 6 6 -0.000393310 0.000436141 -0.000220353 7 6 0.000184197 0.001008331 0.000383928 8 6 0.000184952 -0.001008540 0.000384670 9 8 0.000537861 -0.000000450 0.000311605 10 8 -0.000446943 -0.001062182 -0.000365736 11 8 -0.000447245 0.001062393 -0.000365808 12 6 -0.000273415 0.000508750 -0.000270814 13 6 -0.000273011 -0.000508529 -0.000270360 14 1 -0.000101618 -0.000037055 0.000025933 15 1 -0.000057828 -0.000043155 -0.000016752 16 1 -0.000057415 0.000043243 -0.000016901 17 1 -0.000100716 0.000037259 0.000025233 18 1 0.000326543 0.000172163 -0.000141077 19 1 -0.000051683 0.000108709 0.000351754 20 1 0.000325957 -0.000170735 -0.000142565 21 1 -0.000049591 -0.000109147 0.000351228 22 1 0.000241348 -0.000096611 -0.000095025 23 1 0.000241376 0.000096789 -0.000094988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062393 RMS 0.000361844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200519 RMS 0.000170598 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 --- -0.02955 0.00085 0.00188 0.00716 0.00990 Eigenvalues --- 0.01320 0.01484 0.01492 0.01703 0.01738 Eigenvalues --- 0.02077 0.02431 0.02827 0.03043 0.03278 Eigenvalues --- 0.03594 0.03835 0.03939 0.04158 0.04162 Eigenvalues --- 0.04383 0.04796 0.04896 0.05255 0.06594 Eigenvalues --- 0.06977 0.07642 0.07716 0.08559 0.09287 Eigenvalues --- 0.10111 0.11184 0.11476 0.11958 0.11977 Eigenvalues --- 0.13236 0.14972 0.17853 0.18053 0.22908 Eigenvalues --- 0.24437 0.25453 0.26797 0.27655 0.27720 Eigenvalues --- 0.28513 0.29215 0.29435 0.29445 0.31370 Eigenvalues --- 0.32103 0.32952 0.32957 0.33273 0.33390 Eigenvalues --- 0.34397 0.34819 0.34970 0.40790 0.41832 Eigenvalues --- 0.44117 0.80577 0.82203 Eigenvectors required to have negative eigenvalues: R10 R3 D83 D85 D1 1 -0.54446 -0.54441 0.14941 -0.14939 0.14481 D29 D35 D7 D2 D32 1 -0.14481 0.13790 -0.13786 0.13493 -0.13493 RFO step: Lambda0=1.506653186D-06 Lambda=-1.83634667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177673 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00029 0.00000 -0.00025 -0.00025 2.62898 R2 2.86282 0.00006 0.00000 0.00024 0.00024 2.86306 R3 4.27874 0.00010 0.00000 0.00713 0.00713 4.28587 R4 2.05517 -0.00005 0.00000 -0.00010 -0.00010 2.05506 R5 2.64999 0.00017 0.00000 0.00145 0.00145 2.65144 R6 2.05368 -0.00006 0.00000 -0.00016 -0.00016 2.05352 R7 2.62923 0.00029 0.00000 -0.00026 -0.00026 2.62896 R8 2.05368 -0.00006 0.00000 -0.00016 -0.00016 2.05352 R9 2.86282 0.00006 0.00000 0.00024 0.00024 2.86306 R10 4.27879 0.00010 0.00000 0.00722 0.00722 4.28601 R11 2.05517 -0.00005 0.00000 -0.00011 -0.00011 2.05506 R12 2.94398 0.00010 0.00000 0.00066 0.00066 2.94464 R13 2.07613 -0.00039 0.00000 -0.00131 -0.00131 2.07482 R14 2.07062 -0.00038 0.00000 -0.00129 -0.00129 2.06933 R15 2.07613 -0.00039 0.00000 -0.00131 -0.00131 2.07482 R16 2.07062 -0.00038 0.00000 -0.00129 -0.00129 2.06933 R17 2.64462 0.00029 0.00000 0.00124 0.00124 2.64586 R18 2.27232 -0.00120 0.00000 -0.00154 -0.00154 2.27078 R19 2.79561 0.00003 0.00000 0.00026 0.00026 2.79588 R20 2.64463 0.00029 0.00000 0.00124 0.00124 2.64587 R21 2.27232 -0.00120 0.00000 -0.00154 -0.00154 2.27078 R22 2.79561 0.00003 0.00000 0.00025 0.00025 2.79586 R23 2.63461 0.00018 0.00000 -0.00037 -0.00037 2.63424 R24 2.04421 -0.00008 0.00000 -0.00017 -0.00017 2.04403 R25 2.04420 -0.00008 0.00000 -0.00017 -0.00017 2.04403 A1 2.08751 0.00000 0.00000 0.00002 0.00003 2.08753 A2 1.72559 0.00018 0.00000 0.00161 0.00161 1.72720 A3 2.07635 -0.00004 0.00000 0.00002 0.00002 2.07637 A4 1.64684 -0.00008 0.00000 -0.00068 -0.00068 1.64617 A5 2.03613 -0.00002 0.00000 -0.00063 -0.00063 2.03550 A6 1.72123 0.00002 0.00000 0.00037 0.00037 1.72160 A7 2.06862 -0.00006 0.00000 -0.00022 -0.00022 2.06841 A8 2.09556 0.00005 0.00000 0.00045 0.00045 2.09601 A9 2.09073 0.00000 0.00000 -0.00028 -0.00028 2.09045 A10 2.06863 -0.00006 0.00000 -0.00023 -0.00023 2.06841 A11 2.09073 0.00000 0.00000 -0.00028 -0.00028 2.09046 A12 2.09555 0.00006 0.00000 0.00047 0.00047 2.09602 A13 2.08756 0.00000 0.00000 -0.00004 -0.00004 2.08752 A14 1.72557 0.00018 0.00000 0.00162 0.00162 1.72719 A15 2.07634 -0.00004 0.00000 0.00004 0.00004 2.07638 A16 1.64677 -0.00008 0.00000 -0.00061 -0.00061 1.64616 A17 2.03611 -0.00002 0.00000 -0.00061 -0.00061 2.03551 A18 1.72126 0.00002 0.00000 0.00034 0.00034 1.72159 A19 1.96840 0.00000 0.00000 -0.00012 -0.00012 1.96828 A20 1.86766 0.00001 0.00000 -0.00029 -0.00029 1.86738 A21 1.92881 0.00001 0.00000 0.00039 0.00039 1.92920 A22 1.90846 -0.00002 0.00000 -0.00070 -0.00070 1.90776 A23 1.94037 0.00000 0.00000 0.00043 0.00043 1.94080 A24 1.84438 0.00000 0.00000 0.00028 0.00028 1.84466 A25 1.96840 0.00000 0.00000 -0.00013 -0.00013 1.96827 A26 1.86763 0.00001 0.00000 -0.00024 -0.00024 1.86740 A27 1.92884 0.00001 0.00000 0.00036 0.00036 1.92920 A28 1.90845 -0.00002 0.00000 -0.00070 -0.00070 1.90775 A29 1.94038 0.00000 0.00000 0.00043 0.00043 1.94080 A30 1.84439 0.00000 0.00000 0.00026 0.00026 1.84465 A31 2.12525 0.00004 0.00000 0.00043 0.00043 2.12568 A32 1.87445 0.00019 0.00000 0.00071 0.00071 1.87516 A33 2.28343 -0.00023 0.00000 -0.00111 -0.00111 2.28232 A34 2.12524 0.00004 0.00000 0.00043 0.00043 2.12567 A35 1.87445 0.00019 0.00000 0.00071 0.00071 1.87516 A36 2.28343 -0.00023 0.00000 -0.00110 -0.00110 2.28233 A37 1.90872 -0.00030 0.00000 -0.00148 -0.00148 1.90724 A38 1.71184 -0.00005 0.00000 -0.00316 -0.00316 1.70868 A39 1.87051 -0.00001 0.00000 -0.00046 -0.00046 1.87005 A40 1.56251 0.00013 0.00000 0.00295 0.00295 1.56546 A41 1.87619 -0.00003 0.00000 -0.00001 -0.00001 1.87618 A42 2.09506 0.00002 0.00000 -0.00018 -0.00018 2.09488 A43 2.21077 -0.00002 0.00000 0.00024 0.00024 2.21101 A44 1.71192 -0.00005 0.00000 -0.00328 -0.00328 1.70864 A45 1.87047 -0.00001 0.00000 -0.00044 -0.00044 1.87003 A46 1.56248 0.00013 0.00000 0.00298 0.00298 1.56546 A47 1.87619 -0.00003 0.00000 0.00000 0.00000 1.87619 A48 2.09506 0.00002 0.00000 -0.00016 -0.00016 2.09490 A49 2.21078 -0.00002 0.00000 0.00025 0.00024 2.21103 D1 0.61685 0.00010 0.00000 0.00064 0.00064 0.61749 D2 -2.77839 0.00007 0.00000 0.00040 0.00040 -2.77799 D3 -1.13199 0.00008 0.00000 0.00046 0.00046 -1.13153 D4 1.75596 0.00005 0.00000 0.00021 0.00021 1.75617 D5 -2.96553 -0.00003 0.00000 -0.00098 -0.00098 -2.96651 D6 -0.07759 -0.00006 0.00000 -0.00122 -0.00122 -0.07881 D7 -0.58402 -0.00011 0.00000 -0.00043 -0.00043 -0.58445 D8 1.51522 -0.00013 0.00000 -0.00152 -0.00152 1.51370 D9 -2.76798 -0.00012 0.00000 -0.00117 -0.00117 -2.76915 D10 1.20975 0.00005 0.00000 0.00105 0.00105 1.21080 D11 -2.97419 0.00003 0.00000 -0.00004 -0.00004 -2.97423 D12 -0.97421 0.00004 0.00000 0.00031 0.00031 -0.97390 D13 2.98848 0.00002 0.00000 0.00100 0.00100 2.98948 D14 -1.19546 0.00001 0.00000 -0.00010 -0.00010 -1.19556 D15 0.80452 0.00001 0.00000 0.00026 0.00026 0.80478 D16 -0.95744 0.00005 0.00000 0.00115 0.00114 -0.95629 D17 0.98349 -0.00001 0.00000 -0.00021 -0.00021 0.98328 D18 -3.05696 0.00001 0.00000 0.00109 0.00109 -3.05588 D19 -3.06731 0.00003 0.00000 0.00098 0.00098 -3.06633 D20 -1.12638 -0.00003 0.00000 -0.00037 -0.00037 -1.12675 D21 1.11635 -0.00001 0.00000 0.00092 0.00092 1.11728 D22 1.15951 0.00006 0.00000 0.00171 0.00171 1.16122 D23 3.10044 0.00000 0.00000 0.00036 0.00036 3.10079 D24 -0.94001 0.00002 0.00000 0.00165 0.00165 -0.93836 D25 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D26 2.88870 -0.00002 0.00000 -0.00017 -0.00017 2.88853 D27 -2.88862 0.00002 0.00000 0.00005 0.00005 -2.88856 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D29 -0.61681 -0.00010 0.00000 -0.00068 -0.00069 -0.61749 D30 1.13195 -0.00008 0.00000 -0.00043 -0.00043 1.13152 D31 2.96552 0.00003 0.00000 0.00098 0.00098 2.96650 D32 2.77844 -0.00007 0.00000 -0.00048 -0.00048 2.77796 D33 -1.75599 -0.00005 0.00000 -0.00022 -0.00022 -1.75621 D34 0.07759 0.00006 0.00000 0.00118 0.00118 0.07877 D35 0.58368 0.00011 0.00000 0.00090 0.00090 0.58458 D36 -1.51560 0.00013 0.00000 0.00204 0.00204 -1.51357 D37 2.76761 0.00012 0.00000 0.00167 0.00167 2.76928 D38 -1.21004 -0.00005 0.00000 -0.00062 -0.00062 -1.21066 D39 2.97386 -0.00003 0.00000 0.00052 0.00052 2.97438 D40 0.97389 -0.00004 0.00000 0.00015 0.00015 0.97404 D41 -2.98877 -0.00002 0.00000 -0.00057 -0.00057 -2.98933 D42 1.19514 -0.00001 0.00000 0.00057 0.00057 1.19571 D43 -0.80483 -0.00001 0.00000 0.00020 0.00020 -0.80463 D44 0.95731 -0.00005 0.00000 -0.00091 -0.00091 0.95640 D45 -0.98364 0.00001 0.00000 0.00047 0.00047 -0.98316 D46 3.05683 -0.00001 0.00000 -0.00084 -0.00084 3.05599 D47 3.06721 -0.00003 0.00000 -0.00080 -0.00079 3.06642 D48 1.12626 0.00003 0.00000 0.00059 0.00059 1.12686 D49 -1.11645 0.00001 0.00000 -0.00073 -0.00073 -1.11718 D50 -1.15964 -0.00006 0.00000 -0.00149 -0.00149 -1.16113 D51 -3.10058 0.00000 0.00000 -0.00010 -0.00010 -3.10069 D52 0.93989 -0.00002 0.00000 -0.00142 -0.00142 0.93846 D53 0.00023 0.00000 0.00000 -0.00032 -0.00032 -0.00009 D54 -2.07542 0.00000 0.00000 0.00053 0.00053 -2.07489 D55 2.17790 0.00001 0.00000 0.00039 0.00039 2.17829 D56 2.07593 0.00000 0.00000 -0.00123 -0.00123 2.07470 D57 0.00028 0.00000 0.00000 -0.00038 -0.00038 -0.00011 D58 -2.02958 0.00001 0.00000 -0.00052 -0.00052 -2.03011 D59 -2.17741 -0.00001 0.00000 -0.00107 -0.00107 -2.17848 D60 2.03013 -0.00001 0.00000 -0.00022 -0.00022 2.02990 D61 0.00027 0.00000 0.00000 -0.00036 -0.00036 -0.00010 D62 -2.99215 0.00002 0.00000 0.00336 0.00337 -2.98879 D63 0.15987 -0.00006 0.00000 0.00029 0.00029 0.16015 D64 1.83966 -0.00002 0.00000 -0.00200 -0.00199 1.83767 D65 -0.09666 0.00002 0.00000 -0.00026 -0.00026 -0.09691 D66 -2.80022 0.00010 0.00000 -0.00044 -0.00044 -2.80066 D67 -1.29021 -0.00012 0.00000 -0.00547 -0.00546 -1.29568 D68 3.05665 -0.00008 0.00000 -0.00373 -0.00373 3.05292 D69 0.35309 0.00001 0.00000 -0.00391 -0.00391 0.34917 D70 2.99216 -0.00002 0.00000 -0.00337 -0.00338 2.98878 D71 -0.15985 0.00006 0.00000 -0.00030 -0.00030 -0.16016 D72 -1.83968 0.00002 0.00000 0.00206 0.00206 -1.83762 D73 0.09663 -0.00002 0.00000 0.00030 0.00030 0.09693 D74 2.80020 -0.00010 0.00000 0.00054 0.00054 2.80074 D75 1.29020 0.00012 0.00000 0.00553 0.00552 1.29573 D76 -3.05668 0.00008 0.00000 0.00377 0.00376 -3.05291 D77 -0.35310 -0.00001 0.00000 0.00401 0.00401 -0.34909 D78 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D79 -1.82521 0.00008 0.00000 0.00371 0.00371 -1.82150 D80 1.79186 0.00015 0.00000 0.00358 0.00358 1.79545 D81 1.82532 -0.00008 0.00000 -0.00389 -0.00389 1.82143 D82 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D83 -2.66609 0.00008 0.00000 -0.00015 -0.00015 -2.66624 D84 -1.79177 -0.00015 0.00000 -0.00383 -0.00383 -1.79560 D85 2.66612 -0.00008 0.00000 0.00003 0.00003 2.66615 D86 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.007892 0.001800 NO RMS Displacement 0.001777 0.001200 NO Predicted change in Energy=-8.428292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309317 1.365498 0.327196 2 6 0 -0.898618 0.701477 1.478640 3 6 0 -0.898508 -0.701602 1.478643 4 6 0 -1.309135 -1.365687 0.327217 5 6 0 -2.420717 -0.779292 -0.518919 6 6 0 -2.420780 0.778942 -0.518988 7 6 0 1.494619 1.141906 -0.258567 8 6 0 1.494740 -1.141755 -0.258700 9 8 0 2.072512 0.000077 0.309436 10 8 0 1.929324 2.242409 -0.049091 11 8 0 1.929573 -2.242232 -0.049351 12 6 0 0.343495 0.697049 -1.074641 13 6 0 0.343571 -0.696929 -1.074713 14 1 0 -1.158545 2.440186 0.256825 15 1 0 -0.369481 1.241144 2.259433 16 1 0 -0.369282 -1.241186 2.259433 17 1 0 -1.158189 -2.440348 0.256826 18 1 0 -3.368455 -1.142316 -0.099998 19 1 0 -2.376780 -1.175325 -1.538892 20 1 0 -3.368592 1.141923 -0.100202 21 1 0 -2.376775 1.174888 -1.538993 22 1 0 -0.056098 1.343216 -1.844558 23 1 0 -0.056011 -1.343069 -1.844657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391194 0.000000 3 C 2.401562 1.403079 0.000000 4 C 2.731185 2.401555 1.391188 0.000000 5 C 2.559540 2.915425 2.512650 1.515064 0.000000 6 C 1.515067 2.512667 2.915451 2.559541 1.558234 7 C 2.873181 2.989891 3.484749 3.806862 4.369055 8 C 3.806879 3.484827 2.989939 2.873180 3.940800 9 O 3.647116 3.269039 3.268999 3.647076 4.634943 10 O 3.376294 3.564505 4.358647 4.862878 5.317356 11 O 4.862912 4.358767 3.564596 3.376295 4.613645 12 C 2.267986 2.839386 3.165131 2.991868 3.182653 13 C 2.991822 3.165152 2.839438 2.268058 2.820813 14 H 1.087492 2.140912 3.381020 3.809502 3.543994 15 H 2.152276 1.086675 2.159575 3.378161 4.001121 16 H 3.378166 2.159577 1.086676 2.152274 3.484390 17 H 3.809496 3.381017 2.140913 1.087491 2.225953 18 H 3.272870 3.462913 2.964283 2.114995 1.097948 19 H 3.328295 3.848746 3.393407 2.158348 1.095042 20 H 2.115011 2.964373 3.463041 3.272943 2.182855 21 H 2.158347 3.393402 3.848716 3.328230 2.204836 22 H 2.507502 3.487881 3.991816 3.691187 3.442932 23 H 3.691078 3.991799 3.487923 2.507563 2.768982 6 7 8 9 10 6 C 0.000000 7 C 3.940801 0.000000 8 C 4.368996 2.283661 0.000000 9 O 4.634932 1.400129 1.400135 0.000000 10 O 4.613669 1.201647 3.418386 2.275324 0.000000 11 O 5.317295 3.418383 1.201647 2.275326 4.484641 12 C 2.820758 1.479514 2.317827 2.321840 2.440235 13 C 3.182556 2.317826 1.479506 2.321836 3.493740 14 H 2.225950 2.998407 4.487315 4.049276 3.109283 15 H 3.484405 3.134492 3.936308 3.362449 3.408272 16 H 4.001148 3.936188 3.134560 3.362377 4.769518 17 H 3.543989 4.487267 2.998357 4.049182 5.617343 18 H 2.182860 5.375156 4.865784 5.574659 6.286925 19 H 2.204835 4.690045 4.077828 4.959242 5.695871 20 H 1.097946 4.865789 5.375156 5.574695 5.411248 21 H 1.095043 4.077778 4.689842 4.959136 4.679947 22 H 2.768981 2.227244 3.330934 3.312808 2.823854 23 H 3.442740 3.330951 2.227244 3.312819 4.474513 11 12 13 14 15 11 O 0.000000 12 C 3.493742 0.000000 13 C 2.440232 1.393978 0.000000 14 H 5.617407 2.658469 3.724358 0.000000 15 H 4.769700 3.452597 3.921874 2.463891 0.000000 16 H 3.408418 3.921844 3.452667 4.264490 2.482330 17 H 3.109223 3.724396 2.658532 4.880535 4.264491 18 H 5.411237 4.255793 3.863623 4.224376 4.499071 19 H 4.679925 3.334847 2.800828 4.216707 4.929081 20 H 6.286942 3.863552 4.255726 2.587907 3.817379 21 H 5.695646 2.800683 3.334598 2.511977 4.296703 22 H 4.474494 1.081655 2.216887 2.614296 4.117203 23 H 2.823857 2.216892 1.081655 4.465963 4.860039 16 17 18 19 20 16 H 0.000000 17 H 2.463900 0.000000 18 H 3.817294 2.587951 0.000000 19 H 4.296703 2.511941 1.747834 0.000000 20 H 4.499216 4.224455 2.284239 2.902267 0.000000 21 H 4.929045 4.216617 2.902339 2.350213 1.747829 22 H 4.860037 4.466069 4.493670 3.438319 3.749121 23 H 4.117290 2.614393 3.749190 2.346827 4.493495 21 22 23 21 H 0.000000 22 H 2.346752 0.000000 23 H 3.437948 2.686284 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 -1.311040 1.365605 0.297932 2 6 0 -0.933818 0.701615 1.460790 3 6 0 -0.933793 -0.701465 1.460861 4 6 0 -1.311026 -1.365580 0.298084 5 6 0 -2.397664 -0.779159 -0.579839 6 6 0 -2.397630 0.779075 -0.579982 7 6 0 1.508634 1.141817 -0.206573 8 6 0 1.508619 -1.141844 -0.206598 9 8 0 2.069807 -0.000019 0.377940 10 8 0 1.937174 2.242304 0.015322 11 8 0 1.937156 -2.242337 0.015278 12 6 0 0.381539 0.696989 -1.055542 13 6 0 0.381532 -0.696988 -1.055547 14 1 0 -1.158233 2.440281 0.231895 15 1 0 -0.427425 1.241288 2.256518 16 1 0 -0.427378 -1.241042 2.256640 17 1 0 -1.158175 -2.440254 0.232133 18 1 0 -3.357131 -1.142107 -0.188455 19 1 0 -2.324303 -1.175244 -1.598098 20 1 0 -3.357122 1.142132 -0.188769 21 1 0 -2.324152 1.174969 -1.598308 22 1 0 0.004394 1.343143 -1.836711 23 1 0 0.004320 -1.343141 -1.836683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242171 0.8476819 0.6466387 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 813.3769986034 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\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000343 0.000005 Ang= 0.04 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) = -612.683396412 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000012947 -0.000002383 0.000001428 2 6 -0.000010286 -0.000014132 0.000052794 3 6 -0.000009100 0.000015086 0.000054394 4 6 0.000012249 0.000001475 -0.000000139 5 6 0.000032198 0.000025994 0.000025021 6 6 0.000031399 -0.000026864 0.000025633 7 6 -0.000032628 -0.000135516 -0.000052807 8 6 -0.000032759 0.000134858 -0.000050728 9 8 -0.000041444 0.000000070 -0.000032278 10 8 0.000042581 0.000116059 0.000064825 11 8 0.000042605 -0.000115691 0.000064491 12 6 -0.000017348 -0.000021824 -0.000004187 13 6 -0.000019569 0.000021471 -0.000004178 14 1 -0.000008070 0.000000275 -0.000000595 15 1 -0.000020132 0.000002369 0.000004268 16 1 -0.000019708 -0.000002036 0.000004029 17 1 -0.000008265 -0.000000356 -0.000000321 18 1 -0.000039833 -0.000009225 0.000005304 19 1 0.000006652 -0.000017457 -0.000053007 20 1 -0.000039928 0.000009938 0.000006463 21 1 0.000006571 0.000017562 -0.000052670 22 1 0.000055390 -0.000008311 -0.000028597 23 1 0.000056479 0.000008638 -0.000029144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135516 RMS 0.000041260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131349 RMS 0.000021423 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 --- -0.03001 0.00085 0.00188 0.00716 0.01063 Eigenvalues --- 0.01320 0.01484 0.01495 0.01719 0.01738 Eigenvalues --- 0.02066 0.02431 0.02654 0.03043 0.03219 Eigenvalues --- 0.03594 0.03838 0.03939 0.03987 0.04162 Eigenvalues --- 0.04372 0.04796 0.04896 0.05256 0.06594 Eigenvalues --- 0.06899 0.07642 0.07716 0.08559 0.09281 Eigenvalues --- 0.10063 0.11177 0.11476 0.11957 0.11979 Eigenvalues --- 0.13237 0.14971 0.17852 0.18053 0.22925 Eigenvalues --- 0.24437 0.25494 0.26797 0.27655 0.27724 Eigenvalues --- 0.28520 0.29215 0.29445 0.29539 0.31406 Eigenvalues --- 0.32102 0.32952 0.32957 0.33272 0.33390 Eigenvalues --- 0.34400 0.34819 0.34970 0.40789 0.41808 Eigenvalues --- 0.44120 0.80577 0.82325 Eigenvectors required to have negative eigenvalues: R3 R10 D85 D83 D1 1 -0.55418 -0.55406 -0.14501 0.14492 0.14178 D29 D7 D35 D32 D2 1 -0.14178 -0.13503 0.13480 -0.13108 0.13108 RFO step: Lambda0=1.411473505D-08 Lambda=-5.51665718D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038545 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 0.00004 0.00000 0.00011 0.00011 2.62908 R2 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R3 4.28587 0.00005 0.00000 0.00056 0.00056 4.28644 R4 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R5 2.65144 -0.00001 0.00000 -0.00001 -0.00001 2.65142 R6 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R7 2.62896 0.00005 0.00000 0.00011 0.00011 2.62907 R8 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R9 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R10 4.28601 0.00005 0.00000 0.00054 0.00054 4.28655 R11 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R12 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94462 R13 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R14 2.06933 0.00005 0.00000 0.00016 0.00016 2.06949 R15 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R16 2.06933 0.00005 0.00000 0.00016 0.00016 2.06950 R17 2.64586 -0.00004 0.00000 -0.00018 -0.00018 2.64568 R18 2.27078 0.00013 0.00000 0.00019 0.00019 2.27098 R19 2.79588 -0.00002 0.00000 -0.00004 -0.00004 2.79584 R20 2.64587 -0.00004 0.00000 -0.00018 -0.00018 2.64569 R21 2.27078 0.00013 0.00000 0.00019 0.00019 2.27098 R22 2.79586 -0.00002 0.00000 -0.00003 -0.00003 2.79583 R23 2.63424 -0.00002 0.00000 0.00001 0.00001 2.63424 R24 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 R25 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 A1 2.08753 0.00000 0.00000 -0.00006 -0.00006 2.08747 A2 1.72720 0.00003 0.00000 0.00040 0.00040 1.72760 A3 2.07637 -0.00001 0.00000 -0.00002 -0.00002 2.07635 A4 1.64617 -0.00002 0.00000 -0.00013 -0.00013 1.64604 A5 2.03550 0.00000 0.00000 -0.00007 -0.00007 2.03543 A6 1.72160 0.00000 0.00000 0.00007 0.00007 1.72167 A7 2.06841 -0.00001 0.00000 -0.00005 -0.00005 2.06836 A8 2.09601 0.00000 0.00000 0.00002 0.00002 2.09603 A9 2.09045 0.00000 0.00000 0.00006 0.00006 2.09052 A10 2.06841 -0.00001 0.00000 -0.00005 -0.00005 2.06835 A11 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A12 2.09602 0.00000 0.00000 0.00003 0.00003 2.09605 A13 2.08752 0.00000 0.00000 -0.00011 -0.00011 2.08741 A14 1.72719 0.00003 0.00000 0.00042 0.00042 1.72761 A15 2.07638 -0.00001 0.00000 -0.00002 -0.00002 2.07637 A16 1.64616 -0.00002 0.00000 -0.00007 -0.00007 1.64609 A17 2.03551 0.00000 0.00000 -0.00005 -0.00005 2.03545 A18 1.72159 0.00000 0.00000 0.00006 0.00006 1.72165 A19 1.96828 0.00000 0.00000 -0.00003 -0.00003 1.96825 A20 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A21 1.92920 0.00000 0.00000 0.00004 0.00004 1.92924 A22 1.90776 0.00000 0.00000 -0.00006 -0.00006 1.90769 A23 1.94080 0.00000 0.00000 0.00005 0.00005 1.94085 A24 1.84466 0.00000 0.00000 0.00001 0.00001 1.84466 A25 1.96827 0.00000 0.00000 -0.00003 -0.00003 1.96825 A26 1.86740 0.00000 0.00000 0.00003 0.00003 1.86742 A27 1.92920 0.00000 0.00000 0.00002 0.00002 1.92921 A28 1.90775 0.00000 0.00000 -0.00005 -0.00005 1.90770 A29 1.94080 0.00000 0.00000 0.00005 0.00005 1.94085 A30 1.84465 0.00000 0.00000 -0.00001 -0.00001 1.84464 A31 2.12568 -0.00001 0.00000 -0.00007 -0.00007 2.12561 A32 1.87516 -0.00001 0.00000 -0.00003 -0.00003 1.87513 A33 2.28232 0.00003 0.00000 0.00010 0.00010 2.28241 A34 2.12567 -0.00001 0.00000 -0.00007 -0.00007 2.12561 A35 1.87516 -0.00001 0.00000 -0.00004 -0.00004 1.87512 A36 2.28233 0.00003 0.00000 0.00010 0.00010 2.28242 A37 1.90724 0.00002 0.00000 0.00010 0.00010 1.90734 A38 1.70868 -0.00001 0.00000 -0.00048 -0.00048 1.70821 A39 1.87005 0.00000 0.00000 -0.00008 -0.00008 1.86997 A40 1.56546 0.00002 0.00000 0.00103 0.00103 1.56649 A41 1.87618 0.00000 0.00000 -0.00002 -0.00002 1.87616 A42 2.09488 -0.00001 0.00000 -0.00015 -0.00015 2.09474 A43 2.21101 0.00000 0.00000 -0.00012 -0.00012 2.21089 A44 1.70864 -0.00001 0.00000 -0.00057 -0.00057 1.70806 A45 1.87003 0.00000 0.00000 -0.00004 -0.00004 1.86999 A46 1.56546 0.00002 0.00000 0.00108 0.00108 1.56654 A47 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87617 A48 2.09490 0.00000 0.00000 -0.00014 -0.00014 2.09476 A49 2.21103 0.00000 0.00000 -0.00013 -0.00013 2.21089 D1 0.61749 0.00001 0.00000 0.00027 0.00027 0.61776 D2 -2.77799 0.00001 0.00000 0.00046 0.00046 -2.77753 D3 -1.13153 0.00002 0.00000 0.00020 0.00020 -1.13133 D4 1.75617 0.00001 0.00000 0.00039 0.00039 1.75656 D5 -2.96651 0.00000 0.00000 -0.00013 -0.00013 -2.96664 D6 -0.07881 0.00000 0.00000 0.00006 0.00006 -0.07875 D7 -0.58445 -0.00001 0.00000 -0.00012 -0.00012 -0.58457 D8 1.51370 -0.00002 0.00000 -0.00019 -0.00019 1.51351 D9 -2.76915 -0.00001 0.00000 -0.00017 -0.00017 -2.76932 D10 1.21080 0.00001 0.00000 0.00026 0.00026 1.21106 D11 -2.97423 0.00001 0.00000 0.00019 0.00019 -2.97404 D12 -0.97390 0.00001 0.00000 0.00020 0.00020 -0.97369 D13 2.98948 0.00000 0.00000 0.00026 0.00026 2.98974 D14 -1.19556 0.00000 0.00000 0.00019 0.00019 -1.19536 D15 0.80478 0.00000 0.00000 0.00021 0.00021 0.80499 D16 -0.95629 0.00000 0.00000 0.00021 0.00021 -0.95608 D17 0.98328 -0.00001 0.00000 -0.00002 -0.00002 0.98326 D18 -3.05588 0.00000 0.00000 0.00023 0.00023 -3.05564 D19 -3.06633 0.00000 0.00000 0.00023 0.00023 -3.06609 D20 -1.12675 -0.00001 0.00000 0.00000 0.00000 -1.12675 D21 1.11728 0.00000 0.00000 0.00025 0.00025 1.11753 D22 1.16122 0.00000 0.00000 0.00032 0.00032 1.16154 D23 3.10079 0.00000 0.00000 0.00009 0.00009 3.10088 D24 -0.93836 0.00001 0.00000 0.00034 0.00034 -0.93802 D25 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D26 2.88853 0.00000 0.00000 0.00016 0.00016 2.88868 D27 -2.88856 0.00000 0.00000 -0.00023 -0.00023 -2.88880 D28 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D29 -0.61749 -0.00001 0.00000 -0.00031 -0.00031 -0.61781 D30 1.13152 -0.00002 0.00000 -0.00017 -0.00017 1.13134 D31 2.96650 0.00000 0.00000 0.00014 0.00014 2.96664 D32 2.77796 -0.00001 0.00000 -0.00052 -0.00052 2.77744 D33 -1.75621 -0.00001 0.00000 -0.00038 -0.00038 -1.75659 D34 0.07877 0.00000 0.00000 -0.00006 -0.00006 0.07871 D35 0.58458 0.00001 0.00000 0.00045 0.00045 0.58502 D36 -1.51357 0.00002 0.00000 0.00054 0.00054 -1.51302 D37 2.76928 0.00001 0.00000 0.00052 0.00052 2.76980 D38 -1.21066 -0.00001 0.00000 0.00002 0.00002 -1.21064 D39 2.97438 -0.00001 0.00000 0.00012 0.00012 2.97450 D40 0.97404 -0.00001 0.00000 0.00009 0.00009 0.97414 D41 -2.98933 0.00000 0.00000 0.00001 0.00001 -2.98933 D42 1.19571 0.00000 0.00000 0.00010 0.00010 1.19581 D43 -0.80463 0.00000 0.00000 0.00008 0.00008 -0.80455 D44 0.95640 0.00000 0.00000 -0.00004 -0.00004 0.95636 D45 -0.98316 0.00001 0.00000 0.00021 0.00021 -0.98295 D46 3.05599 0.00000 0.00000 -0.00006 -0.00006 3.05593 D47 3.06642 0.00000 0.00000 -0.00010 -0.00010 3.06632 D48 1.12686 0.00001 0.00000 0.00016 0.00016 1.12702 D49 -1.11718 0.00000 0.00000 -0.00011 -0.00011 -1.11729 D50 -1.16113 0.00000 0.00000 -0.00016 -0.00016 -1.16128 D51 -3.10069 0.00000 0.00000 0.00010 0.00010 -3.10059 D52 0.93846 -0.00001 0.00000 -0.00017 -0.00017 0.93829 D53 -0.00009 0.00000 0.00000 -0.00022 -0.00022 -0.00030 D54 -2.07489 0.00000 0.00000 -0.00020 -0.00020 -2.07509 D55 2.17829 0.00000 0.00000 -0.00018 -0.00018 2.17811 D56 2.07470 0.00000 0.00000 -0.00028 -0.00028 2.07442 D57 -0.00011 0.00000 0.00000 -0.00026 -0.00026 -0.00037 D58 -2.03011 0.00000 0.00000 -0.00024 -0.00024 -2.03035 D59 -2.17848 0.00000 0.00000 -0.00028 -0.00028 -2.17876 D60 2.02990 0.00000 0.00000 -0.00026 -0.00026 2.02964 D61 -0.00010 0.00000 0.00000 -0.00025 -0.00025 -0.00034 D62 -2.98879 -0.00001 0.00000 -0.00013 -0.00013 -2.98892 D63 0.16015 0.00000 0.00000 0.00013 0.00013 0.16028 D64 1.83767 -0.00001 0.00000 -0.00033 -0.00033 1.83734 D65 -0.09691 0.00000 0.00000 -0.00006 -0.00006 -0.09697 D66 -2.80066 0.00001 0.00000 0.00056 0.00056 -2.80010 D67 -1.29568 0.00000 0.00000 -0.00003 -0.00003 -1.29571 D68 3.05292 0.00001 0.00000 0.00024 0.00024 3.05316 D69 0.34917 0.00002 0.00000 0.00086 0.00086 0.35004 D70 2.98878 0.00001 0.00000 0.00012 0.00012 2.98890 D71 -0.16016 0.00000 0.00000 -0.00014 -0.00014 -0.16030 D72 -1.83762 0.00001 0.00000 0.00037 0.00037 -1.83725 D73 0.09693 0.00000 0.00000 0.00009 0.00009 0.09702 D74 2.80074 -0.00001 0.00000 -0.00053 -0.00053 2.80021 D75 1.29573 0.00000 0.00000 0.00007 0.00007 1.29580 D76 -3.05291 -0.00001 0.00000 -0.00020 -0.00020 -3.05311 D77 -0.34909 -0.00002 0.00000 -0.00083 -0.00083 -0.34992 D78 -0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00018 D79 -1.82150 0.00002 0.00000 0.00056 0.00056 -1.82095 D80 1.79545 0.00003 0.00000 0.00124 0.00124 1.79669 D81 1.82143 -0.00002 0.00000 -0.00069 -0.00069 1.82074 D82 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D83 -2.66624 0.00001 0.00000 0.00066 0.00066 -2.66558 D84 -1.79560 -0.00003 0.00000 -0.00137 -0.00137 -1.79697 D85 2.66615 -0.00001 0.00000 -0.00070 -0.00070 2.66545 D86 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.687764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309178 1.365463 0.327262 2 6 0 -0.898663 0.701494 1.478869 3 6 0 -0.898479 -0.701579 1.478873 4 6 0 -1.308909 -1.365648 0.327299 5 6 0 -2.420670 -0.779328 -0.518672 6 6 0 -2.420678 0.778900 -0.518888 7 6 0 1.494409 1.141842 -0.258639 8 6 0 1.494472 -1.141742 -0.258920 9 8 0 2.071910 0.000000 0.309503 10 8 0 1.929085 2.242374 -0.048665 11 8 0 1.929228 -2.242296 -0.049228 12 6 0 0.343582 0.697108 -1.075165 13 6 0 0.343610 -0.696874 -1.075311 14 1 0 -1.158568 2.440174 0.256948 15 1 0 -0.369888 1.241247 2.259838 16 1 0 -0.369536 -1.241191 2.259826 17 1 0 -1.158031 -2.440318 0.256953 18 1 0 -3.368401 -1.142242 -0.099415 19 1 0 -2.377028 -1.175537 -1.538682 20 1 0 -3.368564 1.141924 -0.100079 21 1 0 -2.376691 1.174826 -1.538994 22 1 0 -0.055218 1.343230 -1.845546 23 1 0 -0.055242 -1.342852 -1.845786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401572 1.403073 0.000000 4 C 2.731111 2.401560 1.391245 0.000000 5 C 2.559522 2.915392 2.512627 1.515074 0.000000 6 C 1.515078 2.512679 2.915469 2.559521 1.558228 7 C 2.872870 2.989922 3.484690 3.806497 4.368793 8 C 3.806592 3.484900 2.989964 2.872756 3.940450 9 O 3.646445 3.268610 3.268463 3.646265 4.634275 10 O 3.375891 3.564244 4.358366 4.862487 5.317138 11 O 4.862607 4.358664 3.564384 3.375769 4.613271 12 C 2.268284 2.840120 3.165778 2.992088 3.182866 13 C 2.992015 3.165835 2.840187 2.268346 2.820973 14 H 1.087488 2.140946 3.381029 3.809440 3.543964 15 H 2.152335 1.086669 2.159604 3.378220 4.001068 16 H 3.378221 2.159605 1.086669 2.152341 3.484325 17 H 3.809430 3.381025 2.140950 1.087487 2.225924 18 H 3.272773 3.462650 2.964067 2.115066 1.098033 19 H 3.328474 3.848951 3.393580 2.158450 1.095129 20 H 2.115103 2.964366 3.463078 3.273033 2.182872 21 H 2.158434 3.393539 3.848835 3.328245 2.204929 22 H 2.508785 3.489263 3.993006 3.692020 3.444011 23 H 3.691810 3.992998 3.489360 2.508884 2.770205 6 7 8 9 10 6 C 0.000000 7 C 3.940478 0.000000 8 C 4.368621 2.283584 0.000000 9 O 4.634249 1.400034 1.400041 0.000000 10 O 4.613384 1.201750 3.418382 2.275285 0.000000 11 O 5.316944 3.418378 1.201750 2.275288 4.484670 12 C 2.820863 1.479495 2.317795 2.321720 2.440362 13 C 3.182578 2.317793 1.479488 2.321716 3.493838 14 H 2.225910 2.998296 4.487189 4.048851 3.109039 15 H 3.484368 3.134998 3.936829 3.362570 3.408331 16 H 4.001150 3.936470 3.135043 3.362286 4.769488 17 H 3.543948 4.486997 2.998032 4.048510 5.617053 18 H 2.182870 5.374878 4.865488 5.573950 6.286618 19 H 2.204928 4.690072 4.077676 4.958904 5.696040 20 H 1.098032 4.865556 5.374893 5.574092 5.410981 21 H 1.095130 4.077475 4.689453 4.958549 4.679791 22 H 2.770179 2.227145 3.330767 3.312579 2.823951 23 H 3.443512 3.330789 2.227150 3.312597 4.474487 11 12 13 14 15 11 O 0.000000 12 C 3.493840 0.000000 13 C 2.440361 1.393982 0.000000 14 H 5.617273 2.658807 3.724583 0.000000 15 H 4.769989 3.453603 3.922832 2.463942 0.000000 16 H 3.408557 3.922716 3.453693 4.264568 2.482438 17 H 3.108718 3.724624 2.658844 4.880492 4.264580 18 H 5.410870 4.256068 3.863904 4.224223 4.498686 19 H 4.679775 3.335171 2.801018 4.216907 4.929322 20 H 6.286663 3.863764 4.255877 2.587857 3.817215 21 H 5.695355 2.800577 3.334411 2.512039 4.296835 22 H 4.474459 1.081666 2.216833 2.615558 4.118688 23 H 2.823959 2.216834 1.081666 4.466553 4.861349 16 17 18 19 20 16 H 0.000000 17 H 2.463967 0.000000 18 H 3.816936 2.587998 0.000000 19 H 4.296859 2.511957 1.747976 0.000000 20 H 4.499173 4.224498 2.284166 2.902300 0.000000 21 H 4.929183 4.216612 2.902530 2.350363 1.747962 22 H 4.861286 4.466758 4.494855 3.439354 3.750391 23 H 4.118879 2.615738 3.750610 2.347977 4.494408 21 22 23 21 H 0.000000 22 H 2.347673 0.000000 23 H 3.438305 2.686082 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 -1.310850 1.365594 0.297798 2 6 0 -0.933908 0.701723 1.460883 3 6 0 -0.933805 -0.701350 1.461038 4 6 0 -1.310740 -1.365517 0.298126 5 6 0 -2.397493 -0.779226 -0.579758 6 6 0 -2.397406 0.779002 -0.580135 7 6 0 1.508520 1.141758 -0.206615 8 6 0 1.508459 -1.141826 -0.206658 9 8 0 2.069254 -0.000056 0.378137 10 8 0 1.936994 2.242288 0.015749 11 8 0 1.936895 -2.242381 0.015655 12 6 0 0.381804 0.697001 -1.056091 13 6 0 0.381757 -0.696980 -1.056092 14 1 0 -1.158205 2.440289 0.231766 15 1 0 -0.427949 1.241530 2.256787 16 1 0 -0.427739 -1.240908 2.257042 17 1 0 -1.157950 -2.440203 0.232291 18 1 0 -3.356994 -1.142043 -0.188095 19 1 0 -2.324343 -1.175544 -1.598035 20 1 0 -3.357005 1.142122 -0.189000 21 1 0 -2.323862 1.174819 -1.598580 22 1 0 0.005527 1.343064 -1.837768 23 1 0 0.005355 -1.343018 -1.837731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240701 0.8477598 0.6467299 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 813.3750656332 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\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000037 0.000002 Ang= 0.00 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) = -612.683396729 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000006534 0.000000704 0.000001004 2 6 -0.000005186 -0.000003290 -0.000001629 3 6 -0.000003661 0.000003971 -0.000001483 4 6 -0.000007811 -0.000001213 0.000001124 5 6 -0.000006019 -0.000003990 -0.000010550 6 6 -0.000006967 0.000003824 -0.000010283 7 6 0.000009609 0.000030439 0.000008634 8 6 0.000009099 -0.000030563 0.000009536 9 8 0.000018264 0.000000248 0.000000334 10 8 -0.000016695 -0.000027079 0.000011670 11 8 -0.000016662 0.000027209 0.000011654 12 6 0.000000353 0.000003479 0.000005683 13 6 -0.000001000 -0.000004035 0.000005746 14 1 0.000002399 0.000001123 -0.000002863 15 1 -0.000010450 0.000001959 0.000002446 16 1 -0.000010213 -0.000001779 0.000002352 17 1 0.000001594 -0.000001262 -0.000002470 18 1 0.000008116 0.000001461 -0.000016635 19 1 0.000007063 0.000004802 0.000000948 20 1 0.000008635 -0.000001771 -0.000014351 21 1 0.000005321 -0.000004137 0.000001209 22 1 0.000009817 -0.000003264 -0.000000975 23 1 0.000010930 0.000003165 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030563 RMS 0.000009846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030553 RMS 0.000004153 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 --- -0.03018 0.00097 0.00189 0.00716 0.01031 Eigenvalues --- 0.01320 0.01483 0.01488 0.01687 0.01738 Eigenvalues --- 0.01993 0.02431 0.02701 0.03043 0.03231 Eigenvalues --- 0.03594 0.03818 0.03939 0.03978 0.04162 Eigenvalues --- 0.04373 0.04796 0.04896 0.05258 0.06594 Eigenvalues --- 0.06863 0.07642 0.07716 0.08559 0.09279 Eigenvalues --- 0.10013 0.11172 0.11476 0.11957 0.11979 Eigenvalues --- 0.13237 0.14971 0.17852 0.18053 0.22935 Eigenvalues --- 0.24436 0.25472 0.26797 0.27655 0.27727 Eigenvalues --- 0.28522 0.29215 0.29445 0.29625 0.31446 Eigenvalues --- 0.32099 0.32952 0.32957 0.33274 0.33390 Eigenvalues --- 0.34400 0.34819 0.34969 0.40789 0.41797 Eigenvalues --- 0.44119 0.80577 0.82465 Eigenvectors required to have negative eigenvalues: R10 R3 D85 D83 D29 1 -0.55399 -0.55389 -0.14569 0.14564 -0.14172 D1 D35 D7 D32 D2 1 0.14170 0.13497 -0.13466 -0.12982 0.12977 RFO step: Lambda0=2.351542398D-11 Lambda=-3.74096978D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011621 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00000 0.00000 -0.00002 -0.00002 2.62907 R2 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R3 4.28644 0.00000 0.00000 0.00014 0.00014 4.28658 R4 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.65142 0.00000 0.00000 0.00000 0.00000 2.65143 R6 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R7 2.62907 0.00000 0.00000 0.00000 0.00000 2.62907 R8 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R9 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R10 4.28655 0.00000 0.00000 -0.00002 -0.00002 4.28653 R11 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R12 2.94462 0.00000 0.00000 -0.00001 -0.00001 2.94462 R13 2.07498 -0.00001 0.00000 -0.00004 -0.00004 2.07495 R14 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R15 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R16 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R17 2.64568 0.00000 0.00000 0.00002 0.00002 2.64571 R18 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R19 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R20 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R21 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R22 2.79583 0.00000 0.00000 0.00003 0.00003 2.79586 R23 2.63424 0.00000 0.00000 -0.00001 -0.00001 2.63423 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 A1 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A2 1.72760 0.00000 0.00000 -0.00001 -0.00001 1.72758 A3 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A4 1.64604 0.00000 0.00000 -0.00003 -0.00003 1.64601 A5 2.03543 0.00000 0.00000 0.00002 0.00002 2.03545 A6 1.72167 0.00000 0.00000 -0.00004 -0.00004 1.72163 A7 2.06836 0.00000 0.00000 0.00000 0.00000 2.06837 A8 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A9 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A10 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 A11 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A12 2.09605 0.00000 0.00000 -0.00001 -0.00001 2.09604 A13 2.08741 0.00000 0.00000 0.00002 0.00002 2.08743 A14 1.72761 0.00000 0.00000 0.00000 0.00000 1.72761 A15 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A16 1.64609 0.00000 0.00000 -0.00003 -0.00003 1.64606 A17 2.03545 0.00000 0.00000 0.00001 0.00001 2.03547 A18 1.72165 0.00000 0.00000 -0.00003 -0.00003 1.72162 A19 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A20 1.86738 0.00000 0.00000 0.00002 0.00002 1.86740 A21 1.92924 0.00000 0.00000 -0.00001 -0.00001 1.92923 A22 1.90769 0.00000 0.00000 0.00001 0.00001 1.90771 A23 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A24 1.84466 0.00000 0.00000 0.00000 0.00000 1.84466 A25 1.96825 0.00000 0.00000 0.00001 0.00001 1.96826 A26 1.86742 0.00000 0.00000 0.00000 0.00000 1.86742 A27 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A28 1.90770 0.00000 0.00000 0.00002 0.00002 1.90771 A29 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A30 1.84464 0.00000 0.00000 0.00000 0.00000 1.84464 A31 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12559 A32 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A33 2.28241 0.00000 0.00000 -0.00001 -0.00001 2.28241 A34 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A35 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A36 2.28242 0.00000 0.00000 -0.00002 -0.00002 2.28241 A37 1.90734 0.00000 0.00000 0.00002 0.00002 1.90736 A38 1.70821 0.00000 0.00000 0.00002 0.00002 1.70823 A39 1.86997 0.00000 0.00000 -0.00001 -0.00001 1.86996 A40 1.56649 0.00000 0.00000 0.00003 0.00003 1.56653 A41 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A42 2.09474 0.00000 0.00000 -0.00002 -0.00002 2.09472 A43 2.21089 0.00000 0.00000 -0.00002 -0.00002 2.21087 A44 1.70806 0.00000 0.00000 0.00008 0.00008 1.70814 A45 1.86999 0.00000 0.00000 0.00001 0.00001 1.87000 A46 1.56654 0.00000 0.00000 0.00005 0.00005 1.56658 A47 1.87617 0.00000 0.00000 0.00001 0.00001 1.87617 A48 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09472 A49 2.21089 0.00000 0.00000 -0.00004 -0.00004 2.21086 D1 0.61776 0.00000 0.00000 -0.00005 -0.00005 0.61772 D2 -2.77753 0.00000 0.00000 0.00002 0.00002 -2.77750 D3 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13134 D4 1.75656 0.00000 0.00000 0.00007 0.00007 1.75663 D5 -2.96664 0.00000 0.00000 0.00005 0.00005 -2.96659 D6 -0.07875 0.00000 0.00000 0.00012 0.00012 -0.07863 D7 -0.58457 0.00000 0.00000 -0.00004 -0.00004 -0.58461 D8 1.51351 0.00000 0.00000 -0.00002 -0.00002 1.51350 D9 -2.76932 0.00000 0.00000 -0.00002 -0.00002 -2.76934 D10 1.21106 0.00000 0.00000 -0.00007 -0.00007 1.21099 D11 -2.97404 0.00000 0.00000 -0.00005 -0.00005 -2.97410 D12 -0.97369 0.00000 0.00000 -0.00005 -0.00005 -0.97374 D13 2.98974 0.00000 0.00000 -0.00013 -0.00013 2.98961 D14 -1.19536 0.00000 0.00000 -0.00011 -0.00011 -1.19547 D15 0.80499 0.00000 0.00000 -0.00011 -0.00011 0.80488 D16 -0.95608 0.00000 0.00000 -0.00009 -0.00009 -0.95617 D17 0.98326 0.00000 0.00000 -0.00007 -0.00007 0.98319 D18 -3.05564 0.00000 0.00000 -0.00008 -0.00008 -3.05572 D19 -3.06609 0.00000 0.00000 -0.00009 -0.00009 -3.06618 D20 -1.12675 0.00000 0.00000 -0.00006 -0.00006 -1.12682 D21 1.11753 0.00000 0.00000 -0.00008 -0.00008 1.11745 D22 1.16154 0.00000 0.00000 -0.00010 -0.00010 1.16144 D23 3.10088 0.00000 0.00000 -0.00008 -0.00008 3.10081 D24 -0.93802 0.00000 0.00000 -0.00009 -0.00009 -0.93811 D25 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00003 D26 2.88868 0.00000 0.00000 0.00007 0.00007 2.88876 D27 -2.88880 0.00000 0.00000 -0.00002 -0.00002 -2.88882 D28 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D29 -0.61781 0.00000 0.00000 0.00004 0.00004 -0.61777 D30 1.13134 0.00000 0.00000 0.00001 0.00001 1.13135 D31 2.96664 0.00000 0.00000 -0.00003 -0.00003 2.96661 D32 2.77744 0.00000 0.00000 0.00000 0.00000 2.77745 D33 -1.75659 0.00000 0.00000 -0.00003 -0.00003 -1.75662 D34 0.07871 0.00000 0.00000 -0.00007 -0.00007 0.07864 D35 0.58502 0.00000 0.00000 -0.00012 -0.00012 0.58490 D36 -1.51302 0.00000 0.00000 -0.00015 -0.00015 -1.51317 D37 2.76980 0.00000 0.00000 -0.00015 -0.00015 2.76965 D38 -1.21064 0.00000 0.00000 -0.00010 -0.00010 -1.21074 D39 2.97450 0.00000 0.00000 -0.00013 -0.00013 2.97437 D40 0.97414 0.00000 0.00000 -0.00014 -0.00014 0.97400 D41 -2.98933 0.00000 0.00000 -0.00005 -0.00005 -2.98938 D42 1.19581 0.00000 0.00000 -0.00008 -0.00008 1.19573 D43 -0.80455 0.00000 0.00000 -0.00009 -0.00009 -0.80464 D44 0.95636 0.00000 0.00000 -0.00003 -0.00003 0.95633 D45 -0.98295 0.00000 0.00000 -0.00007 -0.00007 -0.98301 D46 3.05593 0.00000 0.00000 -0.00005 -0.00005 3.05588 D47 3.06632 0.00000 0.00000 -0.00001 -0.00001 3.06631 D48 1.12702 0.00000 0.00000 -0.00005 -0.00005 1.12697 D49 -1.11729 0.00000 0.00000 -0.00003 -0.00003 -1.11732 D50 -1.16128 0.00000 0.00000 -0.00001 -0.00001 -1.16129 D51 -3.10059 0.00000 0.00000 -0.00005 -0.00005 -3.10064 D52 0.93829 0.00000 0.00000 -0.00003 -0.00003 0.93826 D53 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00019 D54 -2.07509 0.00000 0.00000 0.00010 0.00010 -2.07499 D55 2.17811 0.00000 0.00000 0.00010 0.00010 2.17821 D56 2.07442 0.00000 0.00000 0.00015 0.00015 2.07457 D57 -0.00037 0.00000 0.00000 0.00013 0.00013 -0.00023 D58 -2.03035 0.00000 0.00000 0.00013 0.00013 -2.03022 D59 -2.17876 0.00000 0.00000 0.00014 0.00014 -2.17862 D60 2.02964 0.00000 0.00000 0.00013 0.00013 2.02977 D61 -0.00034 0.00000 0.00000 0.00012 0.00012 -0.00022 D62 -2.98892 -0.00001 0.00000 -0.00054 -0.00054 -2.98947 D63 0.16028 -0.00001 0.00000 -0.00049 -0.00049 0.15979 D64 1.83734 0.00000 0.00000 0.00029 0.00029 1.83763 D65 -0.09697 0.00000 0.00000 0.00029 0.00029 -0.09668 D66 -2.80010 0.00000 0.00000 0.00034 0.00034 -2.79976 D67 -1.29571 0.00000 0.00000 0.00035 0.00035 -1.29536 D68 3.05316 0.00000 0.00000 0.00035 0.00035 3.05352 D69 0.35004 0.00000 0.00000 0.00040 0.00040 0.35044 D70 2.98890 0.00001 0.00000 0.00055 0.00055 2.98945 D71 -0.16030 0.00001 0.00000 0.00050 0.00050 -0.15980 D72 -1.83725 0.00000 0.00000 -0.00035 -0.00035 -1.83760 D73 0.09702 0.00000 0.00000 -0.00030 -0.00030 0.09672 D74 2.80021 0.00000 0.00000 -0.00044 -0.00044 2.79977 D75 1.29580 0.00000 0.00000 -0.00041 -0.00041 1.29539 D76 -3.05311 0.00000 0.00000 -0.00036 -0.00036 -3.05348 D77 -0.34992 0.00000 0.00000 -0.00050 -0.00050 -0.35042 D78 -0.00018 0.00000 0.00000 0.00008 0.00008 -0.00010 D79 -1.82095 0.00000 0.00000 -0.00002 -0.00002 -1.82097 D80 1.79669 0.00000 0.00000 0.00013 0.00013 1.79682 D81 1.82074 0.00000 0.00000 0.00010 0.00010 1.82084 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D83 -2.66558 0.00000 0.00000 0.00015 0.00015 -2.66543 D84 -1.79697 0.00000 0.00000 0.00005 0.00005 -1.79691 D85 2.66545 0.00000 0.00000 -0.00004 -0.00004 2.66540 D86 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.869306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,12) 2.2683 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R10 R(4,13) 2.2683 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0875 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5582 -DE/DX = 0.0 ! ! R13 R(5,18) 1.098 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0951 -DE/DX = 0.0 ! ! R15 R(6,20) 1.098 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0951 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4 -DE/DX = 0.0 ! ! R18 R(7,10) 1.2017 -DE/DX = 0.0 ! ! R19 R(7,12) 1.4795 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4 -DE/DX = 0.0 ! ! R21 R(8,11) 1.2017 -DE/DX = 0.0 ! ! R22 R(8,13) 1.4795 -DE/DX = 0.0 ! ! R23 R(12,13) 1.394 -DE/DX = 0.0 ! ! R24 R(12,22) 1.0817 -DE/DX = 0.0 ! ! R25 R(13,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6032 -DE/DX = 0.0 ! ! A2 A(2,1,12) 98.984 -DE/DX = 0.0 ! ! A3 A(2,1,14) 118.9662 -DE/DX = 0.0 ! ! A4 A(6,1,12) 94.3113 -DE/DX = 0.0 ! ! A5 A(6,1,14) 116.6215 -DE/DX = 0.0 ! ! A6 A(12,1,14) 98.6445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5084 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.0939 -DE/DX = 0.0 ! ! A9 A(3,2,15) 119.7779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5078 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.778 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.0949 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5997 -DE/DX = 0.0 ! ! A14 A(3,4,13) 98.9848 -DE/DX = 0.0 ! ! A15 A(3,4,17) 118.9672 -DE/DX = 0.0 ! ! A16 A(5,4,13) 94.3141 -DE/DX = 0.0 ! ! A17 A(5,4,17) 116.623 -DE/DX = 0.0 ! ! A18 A(13,4,17) 98.6432 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7724 -DE/DX = 0.0 ! ! A20 A(4,5,18) 106.9927 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.5373 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.3028 -DE/DX = 0.0 ! ! A23 A(6,5,19) 111.2024 -DE/DX = 0.0 ! ! A24 A(18,5,19) 105.6913 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7723 -DE/DX = 0.0 ! ! A26 A(1,6,20) 106.9954 -DE/DX = 0.0 ! ! A27 A(1,6,21) 110.5357 -DE/DX = 0.0 ! ! A28 A(5,6,20) 109.3031 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.2023 -DE/DX = 0.0 ! ! A30 A(20,6,21) 105.6901 -DE/DX = 0.0 ! ! A31 A(9,7,10) 121.7885 -DE/DX = 0.0 ! ! A32 A(9,7,12) 107.437 -DE/DX = 0.0 ! ! A33 A(10,7,12) 130.7727 -DE/DX = 0.0 ! ! A34 A(9,8,11) 121.7882 -DE/DX = 0.0 ! ! A35 A(9,8,13) 107.4367 -DE/DX = 0.0 ! ! A36 A(11,8,13) 130.7733 -DE/DX = 0.0 ! ! A37 A(7,9,8) 109.2823 -DE/DX = 0.0 ! ! A38 A(1,12,7) 97.8729 -DE/DX = 0.0 ! ! A39 A(1,12,13) 107.1415 -DE/DX = 0.0 ! ! A40 A(1,12,22) 89.7535 -DE/DX = 0.0 ! ! A41 A(7,12,13) 107.4961 -DE/DX = 0.0 ! ! A42 A(7,12,22) 120.0196 -DE/DX = 0.0 ! ! A43 A(13,12,22) 126.6748 -DE/DX = 0.0 ! ! A44 A(4,13,8) 97.8649 -DE/DX = 0.0 ! ! A45 A(4,13,12) 107.1425 -DE/DX = 0.0 ! ! A46 A(4,13,23) 89.756 -DE/DX = 0.0 ! ! A47 A(8,13,12) 107.4966 -DE/DX = 0.0 ! ! A48 A(8,13,23) 120.0207 -DE/DX = 0.0 ! ! A49 A(12,13,23) 126.6749 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.3952 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -159.1405 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -64.8207 -DE/DX = 0.0 ! ! D4 D(12,1,2,15) 100.6436 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -169.9762 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -4.5119 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -33.4933 -DE/DX = 0.0 ! ! D8 D(2,1,6,20) 86.7179 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -158.6704 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 69.3886 -DE/DX = 0.0 ! ! D11 D(12,1,6,20) -170.4001 -DE/DX = 0.0 ! ! D12 D(12,1,6,21) -55.7885 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 171.2995 -DE/DX = 0.0 ! ! D14 D(14,1,6,20) -68.4892 -DE/DX = 0.0 ! ! D15 D(14,1,6,21) 46.1224 -DE/DX = 0.0 ! ! D16 D(2,1,12,7) -54.7794 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 56.3367 -DE/DX = 0.0 ! ! D18 D(2,1,12,22) -175.0754 -DE/DX = 0.0 ! ! D19 D(6,1,12,7) -175.6743 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -64.5581 -DE/DX = 0.0 ! ! D21 D(6,1,12,22) 64.0298 -DE/DX = 0.0 ! ! D22 D(14,1,12,7) 66.5514 -DE/DX = 0.0 ! ! D23 D(14,1,12,13) 177.6675 -DE/DX = 0.0 ! ! D24 D(14,1,12,22) -53.7445 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0044 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) 165.5094 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -165.5158 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) -0.002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -35.3977 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 64.8212 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 169.9761 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 159.1358 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -100.6454 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) 4.5095 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 33.5194 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) -86.6898 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 158.6978 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -69.3646 -DE/DX = 0.0 ! ! D39 D(13,4,5,18) 170.4262 -DE/DX = 0.0 ! ! D40 D(13,4,5,19) 55.8139 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) -171.2759 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) 68.5149 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) -46.0974 -DE/DX = 0.0 ! ! D44 D(3,4,13,8) 54.7951 -DE/DX = 0.0 ! ! D45 D(3,4,13,12) -56.3188 -DE/DX = 0.0 ! ! D46 D(3,4,13,23) 175.092 -DE/DX = 0.0 ! ! D47 D(5,4,13,8) 175.6872 -DE/DX = 0.0 ! ! D48 D(5,4,13,12) 64.5733 -DE/DX = 0.0 ! ! D49 D(5,4,13,23) -64.016 -DE/DX = 0.0 ! ! D50 D(17,4,13,8) -66.5366 -DE/DX = 0.0 ! ! D51 D(17,4,13,12) -177.6504 -DE/DX = 0.0 ! ! D52 D(17,4,13,23) 53.7603 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0174 -DE/DX = 0.0 ! ! D54 D(4,5,6,20) -118.8939 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 124.7966 -DE/DX = 0.0 ! ! D56 D(18,5,6,1) 118.8555 -DE/DX = 0.0 ! ! D57 D(18,5,6,20) -0.0209 -DE/DX = 0.0 ! ! D58 D(18,5,6,21) -116.3304 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -124.8337 -DE/DX = 0.0 ! ! D60 D(19,5,6,20) 116.2898 -DE/DX = 0.0 ! ! D61 D(19,5,6,21) -0.0197 -DE/DX = 0.0 ! ! D62 D(10,7,9,8) -171.2525 -DE/DX = 0.0 ! ! D63 D(12,7,9,8) 9.1835 -DE/DX = 0.0 ! ! D64 D(9,7,12,1) 105.2716 -DE/DX = 0.0 ! ! D65 D(9,7,12,13) -5.556 -DE/DX = 0.0 ! ! D66 D(9,7,12,22) -160.4339 -DE/DX = 0.0 ! ! D67 D(10,7,12,1) -74.2389 -DE/DX = 0.0 ! ! D68 D(10,7,12,13) 174.9334 -DE/DX = 0.0 ! ! D69 D(10,7,12,22) 20.0556 -DE/DX = 0.0 ! ! D70 D(11,8,9,7) 171.2514 -DE/DX = 0.0 ! ! D71 D(13,8,9,7) -9.1846 -DE/DX = 0.0 ! ! D72 D(9,8,13,4) -105.2669 -DE/DX = 0.0 ! ! D73 D(9,8,13,12) 5.5589 -DE/DX = 0.0 ! ! D74 D(9,8,13,23) 160.4402 -DE/DX = 0.0 ! ! D75 D(11,8,13,4) 74.2438 -DE/DX = 0.0 ! ! D76 D(11,8,13,12) -174.9304 -DE/DX = 0.0 ! ! D77 D(11,8,13,23) -20.0491 -DE/DX = 0.0 ! ! D78 D(1,12,13,4) -0.0102 -DE/DX = 0.0 ! ! D79 D(1,12,13,8) -104.3327 -DE/DX = 0.0 ! ! D80 D(1,12,13,23) 102.9425 -DE/DX = 0.0 ! ! D81 D(7,12,13,4) 104.3208 -DE/DX = 0.0 ! ! D82 D(7,12,13,8) -0.0018 -DE/DX = 0.0 ! ! D83 D(7,12,13,23) -152.7265 -DE/DX = 0.0 ! ! D84 D(22,12,13,4) -102.9586 -DE/DX = 0.0 ! ! D85 D(22,12,13,8) 152.7189 -DE/DX = 0.0 ! ! D86 D(22,12,13,23) -0.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309178 1.365463 0.327262 2 6 0 -0.898663 0.701494 1.478869 3 6 0 -0.898479 -0.701579 1.478873 4 6 0 -1.308909 -1.365648 0.327299 5 6 0 -2.420670 -0.779328 -0.518672 6 6 0 -2.420678 0.778900 -0.518888 7 6 0 1.494409 1.141842 -0.258639 8 6 0 1.494472 -1.141742 -0.258920 9 8 0 2.071910 0.000000 0.309503 10 8 0 1.929085 2.242374 -0.048665 11 8 0 1.929228 -2.242296 -0.049228 12 6 0 0.343582 0.697108 -1.075165 13 6 0 0.343610 -0.696874 -1.075311 14 1 0 -1.158568 2.440174 0.256948 15 1 0 -0.369888 1.241247 2.259838 16 1 0 -0.369536 -1.241191 2.259826 17 1 0 -1.158031 -2.440318 0.256953 18 1 0 -3.368401 -1.142242 -0.099415 19 1 0 -2.377028 -1.175537 -1.538682 20 1 0 -3.368564 1.141924 -0.100079 21 1 0 -2.376691 1.174826 -1.538994 22 1 0 -0.055218 1.343230 -1.845546 23 1 0 -0.055242 -1.342852 -1.845786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401572 1.403073 0.000000 4 C 2.731111 2.401560 1.391245 0.000000 5 C 2.559522 2.915392 2.512627 1.515074 0.000000 6 C 1.515078 2.512679 2.915469 2.559521 1.558228 7 C 2.872870 2.989922 3.484690 3.806497 4.368793 8 C 3.806592 3.484900 2.989964 2.872756 3.940450 9 O 3.646445 3.268610 3.268463 3.646265 4.634275 10 O 3.375891 3.564244 4.358366 4.862487 5.317138 11 O 4.862607 4.358664 3.564384 3.375769 4.613271 12 C 2.268284 2.840120 3.165778 2.992088 3.182866 13 C 2.992015 3.165835 2.840187 2.268346 2.820973 14 H 1.087488 2.140946 3.381029 3.809440 3.543964 15 H 2.152335 1.086669 2.159604 3.378220 4.001068 16 H 3.378221 2.159605 1.086669 2.152341 3.484325 17 H 3.809430 3.381025 2.140950 1.087487 2.225924 18 H 3.272773 3.462650 2.964067 2.115066 1.098033 19 H 3.328474 3.848951 3.393580 2.158450 1.095129 20 H 2.115103 2.964366 3.463078 3.273033 2.182872 21 H 2.158434 3.393539 3.848835 3.328245 2.204929 22 H 2.508785 3.489263 3.993006 3.692020 3.444011 23 H 3.691810 3.992998 3.489360 2.508884 2.770205 6 7 8 9 10 6 C 0.000000 7 C 3.940478 0.000000 8 C 4.368621 2.283584 0.000000 9 O 4.634249 1.400034 1.400041 0.000000 10 O 4.613384 1.201750 3.418382 2.275285 0.000000 11 O 5.316944 3.418378 1.201750 2.275288 4.484670 12 C 2.820863 1.479495 2.317795 2.321720 2.440362 13 C 3.182578 2.317793 1.479488 2.321716 3.493838 14 H 2.225910 2.998296 4.487189 4.048851 3.109039 15 H 3.484368 3.134998 3.936829 3.362570 3.408331 16 H 4.001150 3.936470 3.135043 3.362286 4.769488 17 H 3.543948 4.486997 2.998032 4.048510 5.617053 18 H 2.182870 5.374878 4.865488 5.573950 6.286618 19 H 2.204928 4.690072 4.077676 4.958904 5.696040 20 H 1.098032 4.865556 5.374893 5.574092 5.410981 21 H 1.095130 4.077475 4.689453 4.958549 4.679791 22 H 2.770179 2.227145 3.330767 3.312579 2.823951 23 H 3.443512 3.330789 2.227150 3.312597 4.474487 11 12 13 14 15 11 O 0.000000 12 C 3.493840 0.000000 13 C 2.440361 1.393982 0.000000 14 H 5.617273 2.658807 3.724583 0.000000 15 H 4.769989 3.453603 3.922832 2.463942 0.000000 16 H 3.408557 3.922716 3.453693 4.264568 2.482438 17 H 3.108718 3.724624 2.658844 4.880492 4.264580 18 H 5.410870 4.256068 3.863904 4.224223 4.498686 19 H 4.679775 3.335171 2.801018 4.216907 4.929322 20 H 6.286663 3.863764 4.255877 2.587857 3.817215 21 H 5.695355 2.800577 3.334411 2.512039 4.296835 22 H 4.474459 1.081666 2.216833 2.615558 4.118688 23 H 2.823959 2.216834 1.081666 4.466553 4.861349 16 17 18 19 20 16 H 0.000000 17 H 2.463967 0.000000 18 H 3.816936 2.587998 0.000000 19 H 4.296859 2.511957 1.747976 0.000000 20 H 4.499173 4.224498 2.284166 2.902300 0.000000 21 H 4.929183 4.216612 2.902530 2.350363 1.747962 22 H 4.861286 4.466758 4.494855 3.439354 3.750391 23 H 4.118879 2.615738 3.750610 2.347977 4.494408 21 22 23 21 H 0.000000 22 H 2.347673 0.000000 23 H 3.438305 2.686082 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 -1.310850 1.365594 0.297798 2 6 0 -0.933908 0.701723 1.460883 3 6 0 -0.933805 -0.701350 1.461038 4 6 0 -1.310740 -1.365517 0.298126 5 6 0 -2.397493 -0.779226 -0.579758 6 6 0 -2.397406 0.779002 -0.580135 7 6 0 1.508520 1.141758 -0.206615 8 6 0 1.508459 -1.141826 -0.206658 9 8 0 2.069254 -0.000056 0.378137 10 8 0 1.936994 2.242288 0.015749 11 8 0 1.936895 -2.242381 0.015655 12 6 0 0.381804 0.697001 -1.056091 13 6 0 0.381757 -0.696980 -1.056092 14 1 0 -1.158205 2.440289 0.231766 15 1 0 -0.427949 1.241530 2.256787 16 1 0 -0.427739 -1.240908 2.257042 17 1 0 -1.157950 -2.440203 0.232291 18 1 0 -3.356994 -1.142043 -0.188095 19 1 0 -2.324343 -1.175544 -1.598035 20 1 0 -3.357005 1.142122 -0.189000 21 1 0 -2.323862 1.174819 -1.598580 22 1 0 0.005527 1.343064 -1.837768 23 1 0 0.005355 -1.343018 -1.837731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240701 0.8477598 0.6467299 ********************************************************************** 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 -19.14544 -19.14544 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62295 -0.61480 -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 -- -0.42027 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26656 -0.24230 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42226 0.44299 0.45563 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56252 0.57121 0.59321 0.61788 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77521 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82949 0.83574 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90771 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94388 0.97260 0.99760 1.03104 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07567 1.07802 1.08170 Alpha virt. eigenvalues -- 1.14958 1.15947 1.18251 1.19681 1.23763 Alpha virt. eigenvalues -- 1.24281 1.31778 1.35078 1.35629 1.37402 Alpha virt. eigenvalues -- 1.38490 1.40374 1.43687 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50210 1.51625 1.52385 1.61584 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71422 1.72025 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77757 1.77918 1.79646 1.80455 1.82029 Alpha virt. eigenvalues -- 1.82444 1.84877 1.85993 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95323 1.96030 1.98626 2.01078 Alpha virt. eigenvalues -- 2.04058 2.05349 2.07178 2.08687 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22477 2.22563 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29478 2.29545 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37562 2.38756 2.41449 2.42270 2.46728 Alpha virt. eigenvalues -- 2.52125 2.57997 2.58156 2.62354 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67079 2.67361 2.69216 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81356 2.83420 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99338 3.03260 3.08485 3.14574 3.23699 Alpha virt. eigenvalues -- 4.03892 4.09584 4.10941 4.17761 4.30258 Alpha virt. eigenvalues -- 4.34175 4.40754 4.41733 4.50911 4.54863 Alpha virt. eigenvalues -- 4.55476 4.74083 4.93958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989208 0.546453 -0.042801 -0.021648 -0.031958 0.372814 2 C 0.546453 4.895981 0.512288 -0.042805 -0.028365 -0.031219 3 C -0.042801 0.512288 4.896009 0.546440 -0.031223 -0.028371 4 C -0.021648 -0.042805 0.546440 4.989232 0.372820 -0.031952 5 C -0.031958 -0.028365 -0.031223 0.372820 5.061498 0.327552 6 C 0.372814 -0.031219 -0.028371 -0.031952 0.327552 5.061521 7 C -0.005500 -0.002573 -0.000915 0.000233 0.000133 0.000742 8 C 0.000233 -0.000913 -0.002574 -0.005493 0.000741 0.000133 9 O -0.002030 0.003594 0.003599 -0.002032 -0.000007 -0.000007 10 O -0.002595 -0.002276 0.000144 0.000023 0.000000 0.000089 11 O 0.000023 0.000144 -0.002276 -0.002597 0.000089 0.000000 12 C 0.100681 -0.003745 -0.030022 -0.018690 -0.010359 -0.012751 13 C -0.018695 -0.030023 -0.003744 0.100666 -0.012743 -0.010364 14 H 0.364729 -0.038226 0.006671 0.000227 0.004711 -0.045643 15 H -0.047016 0.372198 -0.045388 0.005501 -0.000087 0.005056 16 H 0.005500 -0.045386 0.372198 -0.047016 0.005056 -0.000086 17 H 0.000227 0.006672 -0.038227 0.364728 -0.045641 0.004711 18 H 0.001681 0.001669 -0.005810 -0.035605 0.375141 -0.032130 19 H 0.001402 0.000742 0.003595 -0.033829 0.364450 -0.029467 20 H -0.035595 -0.005804 0.001667 0.001683 -0.032128 0.375138 21 H -0.033837 0.003594 0.000743 0.001399 -0.029467 0.364444 22 H -0.009886 0.000292 0.000618 0.000943 -0.000388 -0.003141 23 H 0.000943 0.000617 0.000293 -0.009884 -0.003136 -0.000388 7 8 9 10 11 12 1 C -0.005500 0.000233 -0.002030 -0.002595 0.000023 0.100681 2 C -0.002573 -0.000913 0.003594 -0.002276 0.000144 -0.003745 3 C -0.000915 -0.002574 0.003599 0.000144 -0.002276 -0.030022 4 C 0.000233 -0.005493 -0.002032 0.000023 -0.002597 -0.018690 5 C 0.000133 0.000741 -0.000007 0.000000 0.000089 -0.010359 6 C 0.000742 0.000133 -0.000007 0.000089 0.000000 -0.012751 7 C 4.305807 -0.025534 0.215521 0.610138 0.000058 0.325393 8 C -0.025534 4.305797 0.215510 0.000059 0.610139 -0.030441 9 O 0.215521 0.215510 8.360731 -0.065070 -0.065070 -0.099418 10 O 0.610138 0.000059 -0.065070 7.984620 -0.000027 -0.074185 11 O 0.000058 0.610139 -0.065070 -0.000027 7.984624 0.003664 12 C 0.325393 -0.030441 -0.099418 -0.074185 0.003664 5.397105 13 C -0.030446 0.325404 -0.099412 0.003664 -0.074186 0.368476 14 H -0.000207 -0.000021 0.000070 0.002774 0.000000 -0.013642 15 H 0.001553 -0.000066 -0.000306 0.000300 0.000002 0.000664 16 H -0.000066 0.001553 -0.000306 0.000002 0.000299 -0.000076 17 H -0.000021 -0.000206 0.000070 0.000000 0.002777 0.001416 18 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 0.000187 19 H -0.000019 0.000255 0.000000 0.000000 0.000004 0.001198 20 H -0.000028 0.000002 0.000000 -0.000001 0.000000 0.002101 21 H 0.000256 -0.000019 0.000000 0.000004 0.000000 -0.005209 22 H -0.026620 0.003712 0.002655 0.000418 -0.000034 0.356126 23 H 0.003713 -0.026622 0.002656 -0.000034 0.000418 -0.030384 13 14 15 16 17 18 1 C -0.018695 0.364729 -0.047016 0.005500 0.000227 0.001681 2 C -0.030023 -0.038226 0.372198 -0.045386 0.006672 0.001669 3 C -0.003744 0.006671 -0.045388 0.372198 -0.038227 -0.005810 4 C 0.100666 0.000227 0.005501 -0.047016 0.364728 -0.035605 5 C -0.012743 0.004711 -0.000087 0.005056 -0.045641 0.375141 6 C -0.010364 -0.045643 0.005056 -0.000086 0.004711 -0.032130 7 C -0.030446 -0.000207 0.001553 -0.000066 -0.000021 0.000002 8 C 0.325404 -0.000021 -0.000066 0.001553 -0.000206 -0.000028 9 O -0.099412 0.000070 -0.000306 -0.000306 0.000070 0.000000 10 O 0.003664 0.002774 0.000300 0.000002 0.000000 0.000000 11 O -0.074186 0.000000 0.000002 0.000299 0.002777 -0.000001 12 C 0.368476 -0.013642 0.000664 -0.000076 0.001416 0.000187 13 C 5.397084 0.001416 -0.000076 0.000664 -0.013644 0.002101 14 H 0.001416 0.559480 -0.006575 -0.000121 -0.000004 -0.000094 15 H -0.000076 -0.006575 0.557644 -0.006170 -0.000121 -0.000002 16 H 0.000664 -0.000121 -0.006170 0.557642 -0.006575 -0.000088 17 H -0.013644 -0.000004 -0.000121 -0.006575 0.559471 -0.000718 18 H 0.002101 -0.000094 -0.000002 -0.000088 -0.000718 0.570717 19 H -0.005204 -0.000142 0.000012 -0.000151 -0.001302 -0.037921 20 H 0.000187 -0.000720 -0.000088 -0.000002 -0.000094 -0.011444 21 H 0.001200 -0.001299 -0.000151 0.000012 -0.000143 0.004234 22 H -0.030383 -0.000242 -0.000073 0.000007 -0.000042 0.000014 23 H 0.356127 -0.000042 0.000007 -0.000073 -0.000242 0.000061 19 20 21 22 23 1 C 0.001402 -0.035595 -0.033837 -0.009886 0.000943 2 C 0.000742 -0.005804 0.003594 0.000292 0.000617 3 C 0.003595 0.001667 0.000743 0.000618 0.000293 4 C -0.033829 0.001683 0.001399 0.000943 -0.009884 5 C 0.364450 -0.032128 -0.029467 -0.000388 -0.003136 6 C -0.029467 0.375138 0.364444 -0.003141 -0.000388 7 C -0.000019 -0.000028 0.000256 -0.026620 0.003713 8 C 0.000255 0.000002 -0.000019 0.003712 -0.026622 9 O 0.000000 0.000000 0.000000 0.002655 0.002656 10 O 0.000000 -0.000001 0.000004 0.000418 -0.000034 11 O 0.000004 0.000000 0.000000 -0.000034 0.000418 12 C 0.001198 0.002101 -0.005209 0.356126 -0.030384 13 C -0.005204 0.000187 0.001200 -0.030383 0.356127 14 H -0.000142 -0.000720 -0.001299 -0.000242 -0.000042 15 H 0.000012 -0.000088 -0.000151 -0.000073 0.000007 16 H -0.000151 -0.000002 0.000012 0.000007 -0.000073 17 H -0.001302 -0.000094 -0.000143 -0.000042 -0.000242 18 H -0.037921 -0.011444 0.004234 0.000014 0.000061 19 H 0.587018 0.004232 -0.009549 -0.000242 0.004555 20 H 0.004232 0.570711 -0.037924 0.000061 0.000014 21 H -0.009549 -0.037924 0.587036 0.004558 -0.000243 22 H -0.000242 0.000061 0.004558 0.527680 -0.002602 23 H 0.004555 0.000014 -0.000243 -0.002602 0.527687 Mulliken charges: 1 1 C -0.132331 2 C -0.112908 3 C -0.112913 4 C -0.132343 5 C -0.286689 6 C -0.286679 7 C 0.628379 8 C 0.628379 9 O -0.470748 10 O -0.458044 11 O -0.458049 12 C -0.228090 13 C -0.228069 14 H 0.166900 15 H 0.163183 16 H 0.163184 17 H 0.166907 18 H 0.168037 19 H 0.150365 20 H 0.168034 21 H 0.150361 22 H 0.176570 23 H 0.176560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034569 2 C 0.050275 3 C 0.050271 4 C 0.034565 5 C 0.031713 6 C 0.031717 7 C 0.628379 8 C 0.628379 9 O -0.470748 10 O -0.458044 11 O -0.458049 12 C -0.051520 13 C -0.051509 Electronic spatial extent (au): = 1919.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9147 Y= 0.0002 Z= -1.5512 Tot= 6.1148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1750 YY= -82.0839 ZZ= -69.1619 XY= 0.0001 XZ= -0.6959 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6103 ZZ= 8.3117 XY= 0.0001 XZ= -0.6959 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7912 YYY= 0.0028 ZZZ= 1.7507 XYY= -27.6235 XXY= -0.0006 XXZ= -9.5741 XZZ= 7.9226 YZZ= 0.0002 YYZ= -0.9990 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7057 YYYY= -846.9231 ZZZZ= -371.7401 XXXY= -0.0033 XXXZ= -3.5575 YYYX= 0.0009 YYYZ= -0.0016 ZZZX= 14.3678 ZZZY= 0.0018 XXYY= -393.4772 XXZZ= -282.7888 YYZZ= -183.2080 XXYZ= -0.0028 YYXZ= 1.2357 ZZXY= 0.0015 N-N= 8.133750656332D+02 E-N=-3.054120953899D+03 KE= 6.071003576279D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C10H10O3|JX1011|06- Dec-2013|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ||[No Title]||0,1|C,-1.3091775726,1.3654634983,0.327261916|C,-0.898663 1264,0.701493638,1.4788691208|C,-0.8984791706,-0.7015791598,1.47887303 73|C,-1.3089089669,-1.365647872,0.3272991926|C,-2.4206699082,-0.779328 2645,-0.5186720397|C,-2.4206784282,0.778899774,-0.5188880364|C,1.49440 86062,1.141841822,-0.2586390361|C,1.4944715872,-1.1417422028,-0.258920 4897|O,2.0719098923,-0.0000000719,0.3095034417|O,1.9290851598,2.242373 7025,-0.048665451|O,1.9292284129,-2.2422959211,-0.0492279363|C,0.34358 15392,0.6971083472,-1.0751647754|C,0.3436099985,-0.6968735771,-1.07531 09562|H,-1.158567642,2.4401739804,0.2569480753|H,-0.3698883884,1.24124 7027,2.2598381074|H,-0.3695359426,-1.2411909105,2.2598258869|H,-1.1580 311289,-2.4403178273,0.2569526009|H,-3.3684012676,-1.1422417693,-0.099 4149439|H,-2.3770280316,-1.1755371369,-1.5386822102|H,-3.3685635886,1. 141923714,-0.1000790325|H,-2.3766906258,1.1748259393,-1.5389941562|H,- 0.0552183532,1.3432300567,-1.8455457912|H,-0.0552421745,-1.3428516262, -1.8457856442||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833967|RMSD =9.935e-009|RMSF=9.846e-006|Dipole=-2.3437445,0.0000275,-0.5426064|Qua drupole=-2.7743739,-3.4276529,6.2020268,0.0001143,-0.257865,-0.0013796 |PG=C01 [X(C10H10O3)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 14 minutes 54.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 15:53:31 2013.