Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4164. 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\exo.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 -2.30672 0.69797 -0.66376 C -1.37089 1.35543 0.13392 C -2.3065 -0.6988 -0.66344 C -1.37049 -1.35558 0.1346 C 0.29204 0.70499 -1.09981 C 0.29212 -0.70512 -1.09971 C -0.96577 -0.76074 1.43911 C -0.96609 0.76134 1.43875 C 1.42505 1.13987 -0.23846 C 1.4252 -1.13975 -0.23838 O 2.07735 0.0001 0.27392 O 1.88618 -2.21867 0.098 O 1.88577 2.21888 0.09795 H -2.91518 1.254 -1.3914 H -1.21222 2.44126 0.03028 H -2.91476 -1.25535 -1.39086 H -1.21148 -2.44142 0.03147 H -0.06615 1.34681 -1.9082 H -0.06605 -1.34717 -1.90792 H -1.69268 -1.13024 2.21585 H 0.04508 -1.14539 1.74511 H -1.69324 1.13091 2.21523 H 0.04458 1.14655 1.74465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.1705 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4882 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5221 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.124 calculate D2E/DX2 analytically ! ! R20 R(8,22) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.124 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.7677 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.3952 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 92.7358 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6952 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.4841 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 99.7983 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 97.5554 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 115.8546 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.1155 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 120.3945 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7694 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 92.7268 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 119.6991 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 120.4834 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 99.8002 calculate D2E/DX2 analytically ! ! A17 A(6,4,17) 97.5573 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 115.8535 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 107.4393 calculate D2E/DX2 analytically ! ! A20 A(2,5,9) 99.5984 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 89.6191 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 106.9857 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 125.9805 calculate D2E/DX2 analytically ! ! A24 A(9,5,18) 120.409 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 107.4387 calculate D2E/DX2 analytically ! ! A26 A(4,6,10) 99.5882 calculate D2E/DX2 analytically ! ! A27 A(4,6,19) 89.6245 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 106.9864 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 125.9855 calculate D2E/DX2 analytically ! ! A30 A(10,6,19) 120.4051 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 113.5169 calculate D2E/DX2 analytically ! ! A32 A(4,7,20) 107.3135 calculate D2E/DX2 analytically ! ! A33 A(4,7,21) 110.2468 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 109.1555 calculate D2E/DX2 analytically ! ! A35 A(8,7,21) 110.027 calculate D2E/DX2 analytically ! ! A36 A(20,7,21) 106.286 calculate D2E/DX2 analytically ! ! A37 A(2,8,7) 113.5187 calculate D2E/DX2 analytically ! ! A38 A(2,8,22) 107.3128 calculate D2E/DX2 analytically ! ! A39 A(2,8,23) 110.244 calculate D2E/DX2 analytically ! ! A40 A(7,8,22) 109.1558 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 110.0268 calculate D2E/DX2 analytically ! ! A42 A(22,8,23) 106.2877 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 109.0505 calculate D2E/DX2 analytically ! ! A44 A(5,9,13) 134.8493 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 116.1 calculate D2E/DX2 analytically ! ! A46 A(6,10,11) 109.0524 calculate D2E/DX2 analytically ! ! A47 A(6,10,12) 134.8495 calculate D2E/DX2 analytically ! ! A48 A(11,10,12) 116.0978 calculate D2E/DX2 analytically ! ! A49 A(9,11,10) 107.9164 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 68.5495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.3583 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 168.9705 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -101.7627 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 155.3295 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -1.3417 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -170.3468 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 170.3524 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) 0.0029 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -59.3554 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) -170.6816 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 68.505 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,6) 61.4114 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,9) -49.9148 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,18) -170.7282 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 179.4019 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,9) 68.0757 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,18) -52.7376 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,7) 32.8812 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) -87.8162 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) 156.8387 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,7) -65.9918 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,22) 173.3107 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,23) 57.9656 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,7) -169.4045 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) 69.8981 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) -45.447 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) -68.5538 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) 34.3516 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,17) -168.9714 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,6) 101.758 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) -155.3367 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) 1.3403 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,5) 59.3822 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,10) 170.7049 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,19) -68.4856 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,5) -61.3868 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,10) 49.9359 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,19) 170.7453 calculate D2E/DX2 analytically ! ! D41 D(17,4,6,5) -179.3772 calculate D2E/DX2 analytically ! ! D42 D(17,4,6,10) -68.0545 calculate D2E/DX2 analytically ! ! D43 D(17,4,6,19) 52.755 calculate D2E/DX2 analytically ! ! D44 D(3,4,7,8) -32.8695 calculate D2E/DX2 analytically ! ! D45 D(3,4,7,20) 87.827 calculate D2E/DX2 analytically ! ! D46 D(3,4,7,21) -156.828 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,8) 65.9951 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,20) -173.3084 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,21) -57.9634 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,8) 169.4106 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,20) -69.8929 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,21) 45.4521 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,4) -0.0148 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,10) -106.1861 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,19) 102.6715 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,4) 106.1679 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -0.0034 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,19) -151.1458 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,4) -102.6919 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,10) 151.1368 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,19) -0.0056 calculate D2E/DX2 analytically ! ! D62 D(2,5,9,11) 111.1199 calculate D2E/DX2 analytically ! ! D63 D(2,5,9,13) -69.0457 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,11) -0.5629 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,13) 179.2714 calculate D2E/DX2 analytically ! ! D66 D(18,5,9,11) -153.634 calculate D2E/DX2 analytically ! ! D67 D(18,5,9,13) 26.2003 calculate D2E/DX2 analytically ! ! D68 D(4,6,10,11) -111.1097 calculate D2E/DX2 analytically ! ! D69 D(4,6,10,12) 69.0626 calculate D2E/DX2 analytically ! ! D70 D(5,6,10,11) 0.5687 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,12) -179.259 calculate D2E/DX2 analytically ! ! D72 D(19,6,10,11) 153.6449 calculate D2E/DX2 analytically ! ! D73 D(19,6,10,12) -26.1829 calculate D2E/DX2 analytically ! ! D74 D(4,7,8,2) -0.0071 calculate D2E/DX2 analytically ! ! D75 D(4,7,8,22) 119.646 calculate D2E/DX2 analytically ! ! D76 D(4,7,8,23) -124.0825 calculate D2E/DX2 analytically ! ! D77 D(20,7,8,2) -119.6598 calculate D2E/DX2 analytically ! ! D78 D(20,7,8,22) -0.0067 calculate D2E/DX2 analytically ! ! D79 D(20,7,8,23) 116.2648 calculate D2E/DX2 analytically ! ! D80 D(21,7,8,2) 124.0708 calculate D2E/DX2 analytically ! ! D81 D(21,7,8,22) -116.2761 calculate D2E/DX2 analytically ! ! D82 D(21,7,8,23) -0.0046 calculate D2E/DX2 analytically ! ! D83 D(5,9,11,10) 0.9187 calculate D2E/DX2 analytically ! ! D84 D(13,9,11,10) -178.9505 calculate D2E/DX2 analytically ! ! D85 D(6,10,11,9) -0.9208 calculate D2E/DX2 analytically ! ! D86 D(12,10,11,9) 178.9431 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 -2.306715 0.697969 -0.663761 2 6 0 -1.370885 1.355427 0.133921 3 6 0 -2.306497 -0.698798 -0.663440 4 6 0 -1.370488 -1.355577 0.134597 5 6 0 0.292035 0.704987 -1.099813 6 6 0 0.292115 -0.705116 -1.099714 7 6 0 -0.965772 -0.760743 1.439109 8 6 0 -0.966089 0.761335 1.438749 9 6 0 1.425049 1.139867 -0.238458 10 6 0 1.425204 -1.139755 -0.238385 11 8 0 2.077348 0.000096 0.273924 12 8 0 1.886177 -2.218667 0.097996 13 8 0 1.885771 2.218878 0.097952 14 1 0 -2.915182 1.254004 -1.391402 15 1 0 -1.212218 2.441258 0.030278 16 1 0 -2.914759 -1.255348 -1.390864 17 1 0 -1.211481 -2.441417 0.031472 18 1 0 -0.066152 1.346810 -1.908203 19 1 0 -0.066052 -1.347167 -1.907922 20 1 0 -1.692679 -1.130244 2.215851 21 1 0 0.045075 -1.145392 1.745111 22 1 0 -1.693238 1.130906 2.215229 23 1 0 0.044578 1.146549 1.744652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 1.396767 2.393950 0.000000 4 C 2.393939 2.711004 1.394394 0.000000 5 C 2.635089 2.170363 2.985533 2.921246 0.000000 6 C 2.985402 2.921175 2.634988 2.170454 1.410103 7 C 2.889296 2.519089 2.494413 1.489757 3.190074 8 C 2.494362 1.489759 2.889270 2.519061 2.833787 9 C 3.781827 2.828847 4.181595 3.765824 1.488211 10 C 4.181554 3.765987 3.781628 2.828708 2.330065 11 O 4.537211 3.707672 4.537092 3.707402 2.360374 12 O 5.164047 4.835689 4.524191 3.369292 3.538896 13 O 4.524413 3.369369 5.164074 4.835421 2.503298 14 H 1.099485 2.172959 2.171143 3.394799 3.266908 15 H 2.172250 1.102245 3.396857 3.801563 2.560180 16 H 2.171138 3.394799 1.099488 2.172981 3.769768 17 H 3.396856 3.801570 2.172254 1.102255 3.666092 18 H 2.643815 2.423360 3.279192 3.630044 1.092579 19 H 3.278885 3.629838 2.643617 2.423531 2.234413 20 H 3.465771 3.258304 2.975439 2.118066 4.277943 21 H 3.838172 3.294689 3.395653 2.154473 3.402718 22 H 2.975293 2.118056 3.465637 3.258189 3.887444 23 H 3.395623 2.154441 3.838198 3.294741 2.889151 6 7 8 9 10 6 C 0.000000 7 C 2.833901 0.000000 8 C 3.190196 1.522078 0.000000 9 C 2.330077 3.484619 2.945140 0.000000 10 C 1.488183 2.945234 3.484997 2.279622 0.000000 11 O 2.360352 3.346208 3.346462 1.409648 1.409614 12 O 2.503273 3.472425 4.337448 3.406698 1.220532 13 O 3.538910 4.336835 3.472071 1.220533 3.406708 14 H 3.769614 3.983867 3.471518 4.492205 5.089055 15 H 3.666002 3.506900 2.206017 2.953136 4.455539 16 H 3.266736 3.471589 3.983846 5.089108 4.491864 17 H 2.560298 2.206011 3.506889 4.455305 2.952838 18 H 2.234371 4.056550 3.514934 2.248233 3.345959 19 H 1.092572 3.515111 4.056606 3.346017 2.248159 20 H 3.887559 1.126168 2.170229 4.571353 3.967942 21 H 2.889273 1.124013 2.179890 3.325851 2.416411 22 H 4.278019 2.170231 1.126165 3.967918 4.571739 23 H 3.402992 2.179891 1.124016 2.416293 3.326522 11 12 13 14 15 11 O 0.000000 12 O 2.233922 0.000000 13 O 2.233979 4.437545 0.000000 14 H 5.410263 6.109893 5.118428 0.000000 15 H 4.103642 5.596386 3.106698 2.516114 0.000000 16 H 5.410063 5.117975 6.109984 2.509351 4.310821 17 H 4.103189 3.106368 5.596047 4.310836 4.882675 18 H 3.342141 4.533106 2.931751 2.897011 2.503796 19 H 3.342115 2.931623 4.533191 3.892354 4.407094 20 H 4.388833 4.298626 5.339234 4.493487 4.214640 21 H 2.758019 2.693429 4.173680 4.935376 4.169592 22 H 4.389158 5.339899 4.298354 3.809998 2.592761 23 H 2.758541 4.174642 2.692862 4.313532 2.488952 16 17 18 19 20 16 H 0.000000 17 H 2.516139 0.000000 18 H 3.892740 4.407356 0.000000 19 H 2.896706 2.504124 2.693977 0.000000 20 H 3.810187 2.592729 5.078308 4.438296 0.000000 21 H 4.313588 2.489011 4.423817 3.660288 1.800449 22 H 4.493353 4.214543 4.438098 5.078282 2.261149 23 H 4.935406 4.169672 3.660016 4.424042 2.902391 21 22 23 21 H 0.000000 22 H 2.902460 0.000000 23 H 2.291941 1.800469 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 -2.306715 0.697969 -0.663761 2 6 0 -1.370885 1.355427 0.133921 3 6 0 -2.306497 -0.698798 -0.663440 4 6 0 -1.370488 -1.355577 0.134597 5 6 0 0.292035 0.704987 -1.099813 6 6 0 0.292115 -0.705116 -1.099714 7 6 0 -0.965772 -0.760743 1.439109 8 6 0 -0.966089 0.761335 1.438749 9 6 0 1.425049 1.139867 -0.238458 10 6 0 1.425204 -1.139755 -0.238385 11 8 0 2.077348 0.000096 0.273924 12 8 0 1.886177 -2.218667 0.097996 13 8 0 1.885771 2.218878 0.097952 14 1 0 -2.915182 1.254004 -1.391402 15 1 0 -1.212218 2.441258 0.030278 16 1 0 -2.914759 -1.255348 -1.390864 17 1 0 -1.211481 -2.441417 0.031472 18 1 0 -0.066152 1.346810 -1.908203 19 1 0 -0.066052 -1.347167 -1.907922 20 1 0 -1.692679 -1.130244 2.215851 21 1 0 0.045075 -1.145392 1.745111 22 1 0 -1.693238 1.130906 2.215229 23 1 0 0.044578 1.146549 1.744652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200818 0.8808287 0.6753991 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 820.6437817228 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= 6.72D-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) = -612.667298238 A.U. after 15 cycles NFock= 15 Conv=0.94D-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= 2.07D-01 1.53D-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= 7.82D-02 8.60D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.23D-04 4.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-06 3.14D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-09 1.36D-05. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.89D-12 4.06D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.02D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19952 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23691 -10.23689 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21273 -1.11783 -1.04913 Alpha occ. eigenvalues -- -1.00615 -0.88309 -0.81674 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62540 -0.60821 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50940 -0.49984 -0.48772 -0.46005 Alpha occ. eigenvalues -- -0.45536 -0.44644 -0.43825 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42181 -0.40698 -0.39231 -0.37521 -0.36657 Alpha occ. eigenvalues -- -0.35437 -0.34739 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25938 -0.24843 Alpha virt. eigenvalues -- -0.07477 -0.05269 0.02760 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10288 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15008 0.16475 0.16834 0.18337 Alpha virt. eigenvalues -- 0.18632 0.20981 0.21566 0.22735 0.24224 Alpha virt. eigenvalues -- 0.27816 0.27975 0.31482 0.31860 0.38202 Alpha virt. eigenvalues -- 0.40629 0.42048 0.45318 0.45593 0.47179 Alpha virt. eigenvalues -- 0.49586 0.50701 0.53048 0.53480 0.53850 Alpha virt. eigenvalues -- 0.55346 0.58181 0.58849 0.60215 0.61780 Alpha virt. eigenvalues -- 0.62766 0.63140 0.64835 0.65627 0.66904 Alpha virt. eigenvalues -- 0.69713 0.70117 0.74153 0.76345 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79360 0.80135 0.80567 0.81250 Alpha virt. eigenvalues -- 0.81679 0.82138 0.83123 0.84669 0.85382 Alpha virt. eigenvalues -- 0.85609 0.87573 0.89077 0.90744 0.93190 Alpha virt. eigenvalues -- 0.93641 0.96994 0.99198 0.99301 1.01846 Alpha virt. eigenvalues -- 1.04162 1.06570 1.08680 1.10274 1.10912 Alpha virt. eigenvalues -- 1.16137 1.16628 1.18241 1.21727 1.23647 Alpha virt. eigenvalues -- 1.25578 1.30235 1.33047 1.35120 1.39781 Alpha virt. eigenvalues -- 1.39880 1.43235 1.44027 1.47995 1.48353 Alpha virt. eigenvalues -- 1.48472 1.50491 1.51133 1.62472 1.63295 Alpha virt. eigenvalues -- 1.70232 1.71155 1.72262 1.73904 1.76389 Alpha virt. eigenvalues -- 1.76529 1.80069 1.81528 1.81606 1.84069 Alpha virt. eigenvalues -- 1.85399 1.86520 1.87015 1.87836 1.89776 Alpha virt. eigenvalues -- 1.94199 1.95165 1.97665 1.99165 2.02472 Alpha virt. eigenvalues -- 2.03044 2.04947 2.05461 2.07147 2.13516 Alpha virt. eigenvalues -- 2.13581 2.15972 2.21841 2.22118 2.26672 Alpha virt. eigenvalues -- 2.26721 2.28380 2.30266 2.31495 2.33078 Alpha virt. eigenvalues -- 2.37686 2.40097 2.42078 2.44986 2.48118 Alpha virt. eigenvalues -- 2.52391 2.54838 2.58488 2.63310 2.64323 Alpha virt. eigenvalues -- 2.65396 2.66277 2.66901 2.69085 2.70843 Alpha virt. eigenvalues -- 2.71839 2.76049 2.80800 2.87480 2.91664 Alpha virt. eigenvalues -- 2.99448 3.01927 3.11673 3.12726 3.20976 Alpha virt. eigenvalues -- 4.05600 4.12200 4.12925 4.20303 4.23143 Alpha virt. eigenvalues -- 4.32114 4.39496 4.40087 4.49626 4.55020 Alpha virt. eigenvalues -- 4.60063 4.76307 4.97895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908173 0.513955 0.548140 -0.038172 -0.021972 -0.036665 2 C 0.513955 4.991829 -0.038167 -0.024106 0.127306 -0.021854 3 C 0.548140 -0.038167 4.908163 0.513954 -0.036659 -0.021965 4 C -0.038172 -0.024106 0.513954 4.991828 -0.021851 0.127302 5 C -0.021972 0.127306 -0.036659 -0.021851 5.415974 0.346529 6 C -0.036665 -0.021854 -0.021965 0.127302 0.346529 5.415930 7 C -0.029761 -0.036915 -0.032899 0.383933 -0.012693 -0.008584 8 C -0.032900 0.383943 -0.029760 -0.036916 -0.008586 -0.012695 9 C 0.000836 -0.004713 0.000765 -0.000219 0.303225 -0.025121 10 C 0.000765 -0.000218 0.000834 -0.004708 -0.025115 0.303233 11 O -0.000016 -0.001366 -0.000016 -0.001369 -0.090846 -0.090839 12 O 0.000002 0.000018 0.000169 -0.000882 0.002989 -0.066261 13 O 0.000169 -0.000878 0.000002 0.000018 -0.066259 0.002989 14 H 0.370388 -0.048846 -0.046127 0.005480 0.000834 -0.000083 15 H -0.037509 0.364658 0.006116 0.000228 -0.016038 0.001788 16 H -0.046127 0.005480 0.370389 -0.048843 -0.000083 0.000833 17 H 0.006115 0.000228 -0.037508 0.364654 0.001788 -0.016037 18 H -0.006963 -0.016230 -0.000327 0.001417 0.367252 -0.030496 19 H -0.000328 0.001417 -0.006961 -0.016229 -0.030496 0.367252 20 H 0.002020 0.002169 -0.005657 -0.038942 0.000125 0.002640 21 H 0.000773 0.001976 0.003855 -0.033688 0.001409 -0.011760 22 H -0.005659 -0.038948 0.002021 0.002168 0.002641 0.000125 23 H 0.003857 -0.033689 0.000773 0.001977 -0.011763 0.001408 7 8 9 10 11 12 1 C -0.029761 -0.032900 0.000836 0.000765 -0.000016 0.000002 2 C -0.036915 0.383943 -0.004713 -0.000218 -0.001366 0.000018 3 C -0.032899 -0.029760 0.000765 0.000834 -0.000016 0.000169 4 C 0.383933 -0.036916 -0.000219 -0.004708 -0.001369 -0.000882 5 C -0.012693 -0.008586 0.303225 -0.025115 -0.090846 0.002989 6 C -0.008584 -0.012695 -0.025121 0.303233 -0.090839 -0.066261 7 C 5.099815 0.319600 0.000982 -0.006537 0.000971 -0.004913 8 C 0.319600 5.099807 -0.006537 0.000982 0.000970 0.000049 9 C 0.000982 -0.006537 4.368922 -0.024138 0.208822 0.000603 10 C -0.006537 0.000982 -0.024138 4.368902 0.208801 0.576279 11 O 0.000971 0.000970 0.208822 0.208801 8.371652 -0.076266 12 O -0.004913 0.000049 0.000603 0.576279 -0.076266 8.029259 13 O 0.000049 -0.004920 0.576236 0.000604 -0.076253 -0.000044 14 H -0.000160 0.005022 -0.000042 0.000009 0.000000 0.000000 15 H 0.005182 -0.044381 -0.000143 -0.000018 0.000074 0.000000 16 H 0.005022 -0.000160 0.000009 -0.000042 0.000000 -0.000001 17 H -0.044382 0.005182 -0.000018 -0.000142 0.000075 0.002835 18 H 0.000135 0.001401 -0.027364 0.003727 0.002242 -0.000023 19 H 0.001402 0.000135 0.003728 -0.027368 0.002243 -0.000001 20 H 0.372960 -0.034201 -0.000070 0.000267 0.000029 -0.000023 21 H 0.359670 -0.030287 -0.000320 0.010717 -0.000434 0.005608 22 H -0.034202 0.372962 0.000267 -0.000070 0.000029 -0.000002 23 H -0.030288 0.359664 0.010722 -0.000319 -0.000441 -0.000017 13 14 15 16 17 18 1 C 0.000169 0.370388 -0.037509 -0.046127 0.006115 -0.006963 2 C -0.000878 -0.048846 0.364658 0.005480 0.000228 -0.016230 3 C 0.000002 -0.046127 0.006116 0.370389 -0.037508 -0.000327 4 C 0.000018 0.005480 0.000228 -0.048843 0.364654 0.001417 5 C -0.066259 0.000834 -0.016038 -0.000083 0.001788 0.367252 6 C 0.002989 -0.000083 0.001788 0.000833 -0.016037 -0.030496 7 C 0.000049 -0.000160 0.005182 0.005022 -0.044382 0.000135 8 C -0.004920 0.005022 -0.044381 -0.000160 0.005182 0.001401 9 C 0.576236 -0.000042 -0.000143 0.000009 -0.000018 -0.027364 10 C 0.000604 0.000009 -0.000018 -0.000042 -0.000142 0.003727 11 O -0.076253 0.000000 0.000074 0.000000 0.000075 0.002242 12 O -0.000044 0.000000 0.000000 -0.000001 0.002835 -0.000023 13 O 8.029269 -0.000001 0.002832 0.000000 0.000000 -0.000001 14 H -0.000001 0.581269 -0.006248 -0.006565 -0.000114 0.001214 15 H 0.002832 -0.006248 0.557269 -0.000114 0.000000 -0.001041 16 H 0.000000 -0.006565 -0.000114 0.581256 -0.006248 -0.000016 17 H 0.000000 -0.000114 0.000000 -0.006248 0.557255 -0.000046 18 H -0.000001 0.001214 -0.001041 -0.000016 -0.000046 0.523926 19 H -0.000023 -0.000016 -0.000046 0.001214 -0.001039 -0.002980 20 H -0.000002 0.000001 -0.000115 -0.000049 -0.001408 0.000008 21 H -0.000018 0.000014 -0.000154 -0.000162 -0.001129 -0.000032 22 H -0.000023 -0.000049 -0.001408 0.000001 -0.000115 -0.000062 23 H 0.005620 -0.000162 -0.001129 0.000014 -0.000154 0.000252 19 20 21 22 23 1 C -0.000328 0.002020 0.000773 -0.005659 0.003857 2 C 0.001417 0.002169 0.001976 -0.038948 -0.033689 3 C -0.006961 -0.005657 0.003855 0.002021 0.000773 4 C -0.016229 -0.038942 -0.033688 0.002168 0.001977 5 C -0.030496 0.000125 0.001409 0.002641 -0.011763 6 C 0.367252 0.002640 -0.011760 0.000125 0.001408 7 C 0.001402 0.372960 0.359670 -0.034202 -0.030288 8 C 0.000135 -0.034201 -0.030287 0.372962 0.359664 9 C 0.003728 -0.000070 -0.000320 0.000267 0.010722 10 C -0.027368 0.000267 0.010717 -0.000070 -0.000319 11 O 0.002243 0.000029 -0.000434 0.000029 -0.000441 12 O -0.000001 -0.000023 0.005608 -0.000002 -0.000017 13 O -0.000023 -0.000002 -0.000018 -0.000023 0.005620 14 H -0.000016 0.000001 0.000014 -0.000049 -0.000162 15 H -0.000046 -0.000115 -0.000154 -0.001408 -0.001129 16 H 0.001214 -0.000049 -0.000162 0.000001 0.000014 17 H -0.001039 -0.001408 -0.001129 -0.000115 -0.000154 18 H -0.002980 0.000008 -0.000032 -0.000062 0.000252 19 H 0.523933 -0.000062 0.000252 0.000008 -0.000032 20 H -0.000062 0.578721 -0.031510 -0.013723 0.003987 21 H 0.000252 -0.031510 0.545771 0.003988 -0.010406 22 H 0.000008 -0.013723 0.003988 0.578731 -0.031508 23 H -0.000032 0.003987 -0.010406 -0.031508 0.545776 Mulliken charges: 1 1 C -0.099121 2 C -0.127049 3 C -0.099137 4 C -0.127035 5 C -0.227711 6 C -0.227669 7 C -0.308385 8 C -0.308373 9 C 0.613568 10 C 0.613555 11 O -0.458063 12 O -0.469380 13 O -0.469368 14 H 0.144183 15 H 0.170196 16 H 0.144191 17 H 0.170207 18 H 0.184006 19 H 0.183997 20 H 0.162836 21 H 0.185865 22 H 0.162827 23 H 0.185859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045062 2 C 0.043147 3 C 0.045054 4 C 0.043172 5 C -0.043705 6 C -0.043672 7 C 0.040316 8 C 0.040314 9 C 0.613568 10 C 0.613555 11 O -0.458063 12 O -0.469380 13 O -0.469368 APT charges: 1 1 C -0.484093 2 C -0.602823 3 C -0.484063 4 C -0.602827 5 C -0.563451 6 C -0.563390 7 C -0.888046 8 C -0.888088 9 C -0.391383 10 C -0.391514 11 O -0.104752 12 O 0.364190 13 O 0.364130 14 H 0.649497 15 H 0.500034 16 H 0.649488 17 H 0.500014 18 H 0.549967 19 H 0.549954 20 H 0.599164 21 H 0.319418 22 H 0.599159 23 H 0.319415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165404 2 C -0.102789 3 C 0.165426 4 C -0.102814 5 C -0.013483 6 C -0.013436 7 C 0.030535 8 C 0.030486 9 C -0.391383 10 C -0.391514 11 O -0.104752 12 O 0.364190 13 O 0.364130 Electronic spatial extent (au): = 1860.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9074 Y= -0.0003 Z= -1.6679 Tot= 6.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6998 YY= -81.8855 ZZ= -68.7233 XY= 0.0013 XZ= -1.3971 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9303 YY= -4.1159 ZZ= 9.0462 XY= 0.0013 XZ= -1.3971 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7401 YYY= -0.0055 ZZZ= 1.3402 XYY= -27.8031 XXY= 0.0053 XXZ= -10.6726 XZZ= 0.6402 YZZ= 0.0002 YYZ= -5.1989 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0538 YYYY= -835.8901 ZZZZ= -406.0461 XXXY= 0.0139 XXXZ= 10.5185 YYYX= 0.0032 YYYZ= -0.0013 ZZZX= 3.6832 ZZZY= -0.0033 XXYY= -367.3424 XXZZ= -247.2470 YYZZ= -187.7284 XXYZ= 0.0039 YYXZ= 1.3650 ZZXY= -0.0002 N-N= 8.206437817228D+02 E-N=-3.068412505731D+03 KE= 6.069043867418D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.714 -0.005 236.109 4.668 -0.010 136.627 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 -0.020356677 -0.004601038 -0.003244231 2 6 0.013668074 0.013459067 -0.014771059 3 6 -0.020355230 0.004601999 -0.003235270 4 6 0.013671639 -0.013478190 -0.014774750 5 6 -0.001517443 0.016546944 0.004364928 6 6 -0.001500669 -0.016551856 0.004379993 7 6 0.007821708 -0.020829988 0.028021652 8 6 0.007819803 0.020857031 0.028019932 9 6 0.034826727 0.017482645 0.011772392 10 6 0.034844723 -0.017488365 0.011764435 11 8 -0.027683624 0.000018989 -0.012241258 12 8 -0.023887103 0.015415609 -0.016243296 13 8 -0.023878195 -0.015433822 -0.016250384 14 1 0.006119191 -0.004298865 0.003742700 15 1 -0.004728533 -0.008920644 0.001371688 16 1 0.006117883 0.004300474 0.003746496 17 1 -0.004729215 0.008925891 0.001364321 18 1 0.009046156 -0.005648915 0.004031095 19 1 0.009038331 0.005653789 0.004025242 20 1 0.011665291 0.002921034 -0.010954529 21 1 -0.018834108 0.002368920 -0.001972433 22 1 0.011668048 -0.002921337 -0.010949421 23 1 -0.018836780 -0.002379371 -0.001968242 ------------------------------------------------------------------- Cartesian Forces: Max 0.034844723 RMS 0.013966170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027137756 RMS 0.006552072 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 --- -0.03076 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02357 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04120 0.04347 Eigenvalues --- 0.04695 0.04707 0.05175 0.05347 0.07216 Eigenvalues --- 0.07329 0.07618 0.07958 0.08388 0.09081 Eigenvalues --- 0.10574 0.10902 0.11855 0.11975 0.12744 Eigenvalues --- 0.12899 0.14983 0.17884 0.18314 0.22929 Eigenvalues --- 0.24132 0.26469 0.26800 0.27243 0.27728 Eigenvalues --- 0.28071 0.29042 0.29103 0.29416 0.31162 Eigenvalues --- 0.31860 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34768 0.34902 0.35372 0.40131 0.41384 Eigenvalues --- 0.44576 0.80624 0.81907 Eigenvectors required to have negative eigenvalues: R4 R9 D60 D58 D30 1 0.54238 0.54237 0.15175 -0.15171 -0.14411 D2 D33 D5 D20 D44 1 0.14410 -0.13869 0.13869 -0.13830 0.13830 RFO step: Lambda0=1.458832828D-03 Lambda=-2.18968800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03143415 RMS(Int)= 0.00072682 Iteration 2 RMS(Cart)= 0.00075670 RMS(Int)= 0.00017348 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.01068 0.00000 -0.00358 -0.00365 2.63137 R2 2.63951 -0.00591 0.00000 0.00752 0.00739 2.64689 R3 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R4 4.10139 0.00506 0.00000 0.15690 0.15694 4.25833 R5 2.81524 0.01369 0.00000 0.03431 0.03431 2.84954 R6 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05929 R7 2.63502 0.01067 0.00000 -0.00359 -0.00365 2.63137 R8 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R9 4.10156 0.00506 0.00000 0.15684 0.15688 4.25844 R10 2.81523 0.01369 0.00000 0.03431 0.03431 2.84954 R11 2.08296 -0.00960 0.00000 -0.02367 -0.02367 2.05929 R12 2.66471 0.00652 0.00000 -0.01833 -0.01815 2.64656 R13 2.81231 -0.00987 0.00000 -0.01731 -0.01730 2.79501 R14 2.06468 -0.00927 0.00000 -0.02064 -0.02064 2.04403 R15 2.81226 -0.00986 0.00000 -0.01728 -0.01726 2.79499 R16 2.06466 -0.00926 0.00000 -0.02063 -0.02063 2.04403 R17 2.87631 0.01626 0.00000 0.04889 0.04889 2.92520 R18 2.12815 -0.01604 0.00000 -0.04578 -0.04578 2.08237 R19 2.12408 -0.01828 0.00000 -0.05004 -0.05004 2.07404 R20 2.12814 -0.01604 0.00000 -0.04578 -0.04578 2.08237 R21 2.12408 -0.01829 0.00000 -0.05005 -0.05005 2.07404 R22 2.66385 -0.00275 0.00000 -0.01443 -0.01446 2.64939 R23 2.30647 -0.02714 0.00000 -0.03107 -0.03107 2.27540 R24 2.66378 -0.00274 0.00000 -0.01437 -0.01440 2.64938 R25 2.30647 -0.02713 0.00000 -0.03107 -0.03107 2.27540 A1 2.06152 0.00131 0.00000 0.00722 0.00711 2.06863 A2 2.10779 -0.00071 0.00000 -0.00568 -0.00589 2.10191 A3 2.10129 -0.00100 0.00000 -0.00676 -0.00699 2.09430 A4 1.61854 0.00218 0.00000 0.01637 0.01633 1.63488 A5 2.08907 -0.00023 0.00000 -0.00070 -0.00055 2.08852 A6 2.10284 -0.00055 0.00000 -0.00531 -0.00545 2.09739 A7 1.74181 0.00173 0.00000 -0.00981 -0.00996 1.73185 A8 1.70266 0.00020 0.00000 0.00127 0.00146 1.70412 A9 2.02204 -0.00083 0.00000 0.00266 0.00263 2.02468 A10 2.06150 0.00132 0.00000 0.00723 0.00712 2.06862 A11 2.10128 -0.00100 0.00000 -0.00675 -0.00698 2.09430 A12 2.10782 -0.00072 0.00000 -0.00571 -0.00592 2.10191 A13 1.61839 0.00218 0.00000 0.01641 0.01637 1.63476 A14 2.08914 -0.00024 0.00000 -0.00074 -0.00059 2.08856 A15 2.10283 -0.00055 0.00000 -0.00530 -0.00544 2.09740 A16 1.74184 0.00173 0.00000 -0.00981 -0.00997 1.73188 A17 1.70270 0.00020 0.00000 0.00125 0.00143 1.70413 A18 2.02203 -0.00083 0.00000 0.00267 0.00264 2.02467 A19 1.87517 0.00009 0.00000 -0.00484 -0.00479 1.87038 A20 1.73832 0.00109 0.00000 -0.00355 -0.00346 1.73486 A21 1.56415 0.00158 0.00000 0.00406 0.00407 1.56822 A22 1.86725 0.00214 0.00000 0.00538 0.00526 1.87251 A23 2.19877 -0.00189 0.00000 0.00269 0.00272 2.20149 A24 2.10153 -0.00179 0.00000 -0.00664 -0.00662 2.09491 A25 1.87516 0.00009 0.00000 -0.00486 -0.00481 1.87035 A26 1.73814 0.00109 0.00000 -0.00352 -0.00343 1.73472 A27 1.56424 0.00158 0.00000 0.00405 0.00406 1.56830 A28 1.86726 0.00215 0.00000 0.00538 0.00526 1.87253 A29 2.19886 -0.00189 0.00000 0.00265 0.00267 2.20154 A30 2.10147 -0.00179 0.00000 -0.00660 -0.00658 2.09489 A31 1.98124 -0.00327 0.00000 -0.00745 -0.00750 1.97374 A32 1.87297 -0.00026 0.00000 -0.00859 -0.00859 1.86439 A33 1.92417 0.00082 0.00000 0.00419 0.00419 1.92836 A34 1.90512 0.00269 0.00000 0.00447 0.00446 1.90959 A35 1.92033 0.00248 0.00000 0.01743 0.01738 1.93771 A36 1.85504 -0.00247 0.00000 -0.01108 -0.01112 1.84393 A37 1.98127 -0.00328 0.00000 -0.00749 -0.00754 1.97373 A38 1.87296 -0.00026 0.00000 -0.00858 -0.00857 1.86439 A39 1.92412 0.00083 0.00000 0.00422 0.00422 1.92834 A40 1.90513 0.00269 0.00000 0.00447 0.00446 1.90959 A41 1.92033 0.00248 0.00000 0.01743 0.01738 1.93771 A42 1.85507 -0.00248 0.00000 -0.01109 -0.01113 1.84394 A43 1.90329 -0.00751 0.00000 -0.01333 -0.01356 1.88973 A44 2.35356 -0.01732 0.00000 -0.05903 -0.05902 2.29455 A45 2.02633 0.02483 0.00000 0.07241 0.07240 2.09873 A46 1.90332 -0.00752 0.00000 -0.01337 -0.01359 1.88973 A47 2.35357 -0.01732 0.00000 -0.05902 -0.05901 2.29456 A48 2.02629 0.02484 0.00000 0.07244 0.07242 2.09871 A49 1.88350 0.01068 0.00000 0.01520 0.01496 1.89846 D1 1.19641 -0.00174 0.00000 -0.00595 -0.00618 1.19024 D2 -0.59966 -0.00501 0.00000 -0.00415 -0.00421 -0.60388 D3 2.94909 -0.00027 0.00000 0.00465 0.00451 2.95360 D4 -1.77609 0.00103 0.00000 0.02952 0.02940 -1.74670 D5 2.71101 -0.00224 0.00000 0.03132 0.03136 2.74237 D6 -0.02342 0.00250 0.00000 0.04012 0.04008 0.01667 D7 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D8 -2.97311 0.00273 0.00000 0.03521 0.03529 -2.93782 D9 2.97321 -0.00273 0.00000 -0.03526 -0.03534 2.93787 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 -1.03595 0.00229 0.00000 0.01302 0.01292 -1.02303 D12 -2.97896 -0.00052 0.00000 0.01005 0.01001 -2.96895 D13 1.19564 0.00090 0.00000 0.01636 0.01630 1.21194 D14 1.07183 0.00283 0.00000 0.01450 0.01443 1.08627 D15 -0.87118 0.00002 0.00000 0.01153 0.01153 -0.85965 D16 -2.97977 0.00144 0.00000 0.01784 0.01781 -2.96195 D17 3.13115 0.00243 0.00000 0.01524 0.01516 -3.13687 D18 1.18815 -0.00038 0.00000 0.01227 0.01226 1.20040 D19 -0.92045 0.00104 0.00000 0.01858 0.01854 -0.90190 D20 0.57389 0.00336 0.00000 -0.00066 -0.00060 0.57329 D21 -1.53268 0.00220 0.00000 0.00431 0.00427 -1.52841 D22 2.73735 0.00485 0.00000 0.02003 0.02001 2.75736 D23 -1.15177 -0.00019 0.00000 -0.01389 -0.01371 -1.16549 D24 3.02484 -0.00136 0.00000 -0.00891 -0.00884 3.01601 D25 1.01169 0.00129 0.00000 0.00681 0.00689 1.01859 D26 -2.95667 -0.00111 0.00000 -0.01084 -0.01077 -2.96744 D27 1.21995 -0.00228 0.00000 -0.00587 -0.00589 1.21406 D28 -0.79320 0.00038 0.00000 0.00986 0.00984 -0.78336 D29 -1.19649 0.00174 0.00000 0.00597 0.00619 -1.19030 D30 0.59955 0.00501 0.00000 0.00418 0.00424 0.60379 D31 -2.94911 0.00027 0.00000 -0.00463 -0.00449 -2.95360 D32 1.77601 -0.00103 0.00000 -0.02951 -0.02938 1.74663 D33 -2.71114 0.00224 0.00000 -0.03129 -0.03133 -2.74247 D34 0.02339 -0.00250 0.00000 -0.04010 -0.04007 -0.01668 D35 1.03642 -0.00230 0.00000 -0.01308 -0.01297 1.02344 D36 2.97936 0.00051 0.00000 -0.01010 -0.01006 2.96931 D37 -1.19530 -0.00090 0.00000 -0.01636 -0.01630 -1.21160 D38 -1.07140 -0.00283 0.00000 -0.01453 -0.01447 -1.08587 D39 0.87155 -0.00002 0.00000 -0.01155 -0.01155 0.86000 D40 2.98007 -0.00143 0.00000 -0.01782 -0.01779 2.96228 D41 -3.13072 -0.00243 0.00000 -0.01528 -0.01520 3.13726 D42 -1.18778 0.00038 0.00000 -0.01230 -0.01228 -1.20006 D43 0.92075 -0.00104 0.00000 -0.01856 -0.01852 0.90222 D44 -0.57368 -0.00336 0.00000 0.00065 0.00058 -0.57310 D45 1.53287 -0.00220 0.00000 -0.00431 -0.00428 1.52859 D46 -2.73717 -0.00485 0.00000 -0.02005 -0.02002 -2.75719 D47 1.15183 0.00019 0.00000 0.01391 0.01373 1.16556 D48 -3.02480 0.00136 0.00000 0.00895 0.00887 -3.01593 D49 -1.01165 -0.00129 0.00000 -0.00679 -0.00687 -1.01852 D50 2.95677 0.00111 0.00000 0.01083 0.01076 2.96753 D51 -1.21986 0.00228 0.00000 0.00587 0.00590 -1.21396 D52 0.79329 -0.00038 0.00000 -0.00986 -0.00984 0.78345 D53 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00022 D54 -1.85330 -0.00215 0.00000 0.00375 0.00369 -1.84961 D55 1.79196 0.00125 0.00000 0.00273 0.00280 1.79475 D56 1.85298 0.00215 0.00000 -0.00371 -0.00365 1.84933 D57 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D58 -2.63799 0.00340 0.00000 -0.00101 -0.00089 -2.63888 D59 -1.79231 -0.00125 0.00000 -0.00272 -0.00278 -1.79509 D60 2.63783 -0.00341 0.00000 0.00100 0.00087 2.63871 D61 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D62 1.93941 -0.00085 0.00000 -0.02922 -0.02925 1.91016 D63 -1.20508 0.00098 0.00000 -0.00498 -0.00532 -1.21039 D64 -0.00982 -0.00203 0.00000 -0.02417 -0.02425 -0.03408 D65 3.12888 -0.00020 0.00000 0.00007 -0.00032 3.12856 D66 -2.68142 0.00127 0.00000 -0.02806 -0.02800 -2.70942 D67 0.45728 0.00310 0.00000 -0.00382 -0.00407 0.45322 D68 -1.93923 0.00085 0.00000 0.02922 0.02925 -1.90998 D69 1.20537 -0.00099 0.00000 0.00492 0.00526 1.21063 D70 0.00993 0.00203 0.00000 0.02417 0.02425 0.03417 D71 -3.12866 0.00019 0.00000 -0.00014 0.00025 -3.12841 D72 2.68161 -0.00127 0.00000 0.02804 0.02798 2.70959 D73 -0.45698 -0.00311 0.00000 0.00374 0.00399 -0.45299 D74 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D75 2.08822 -0.00057 0.00000 -0.01260 -0.01259 2.07562 D76 -2.16565 -0.00059 0.00000 -0.01350 -0.01347 -2.17911 D77 -2.08846 0.00057 0.00000 0.01261 0.01261 -2.07585 D78 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D79 2.02920 -0.00002 0.00000 -0.00090 -0.00087 2.02834 D80 2.16544 0.00059 0.00000 0.01350 0.01347 2.17891 D81 -2.02940 0.00002 0.00000 0.00089 0.00087 -2.02854 D82 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D83 0.01603 0.00341 0.00000 0.03943 0.03992 0.05596 D84 -3.12328 0.00203 0.00000 0.02051 0.01939 -3.10389 D85 -0.01607 -0.00341 0.00000 -0.03943 -0.03992 -0.05599 D86 3.12315 -0.00203 0.00000 -0.02047 -0.01934 3.10381 Item Value Threshold Converged? Maximum Force 0.027138 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.133646 0.001800 NO RMS Displacement 0.031349 0.001200 NO Predicted change in Energy=-1.086034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332856 0.699936 -0.640855 2 6 0 -1.394039 1.365191 0.143371 3 6 0 -2.332642 -0.700740 -0.640532 4 6 0 -1.393636 -1.365342 0.144020 5 6 0 0.348070 0.700168 -1.121800 6 6 0 0.348164 -0.700330 -1.121691 7 6 0 -0.972199 -0.773671 1.465427 8 6 0 -0.972511 0.774277 1.465089 9 6 0 1.460323 1.139827 -0.251626 10 6 0 1.460511 -1.139722 -0.251520 11 8 0 2.074439 0.000126 0.286456 12 8 0 1.856403 -2.238040 0.043101 13 8 0 1.855969 2.238245 0.042954 14 1 0 -2.919761 1.244389 -1.380015 15 1 0 -1.251190 2.439883 0.033180 16 1 0 -2.919359 -1.245711 -1.379459 17 1 0 -1.250450 -2.440042 0.034331 18 1 0 0.004571 1.337945 -1.925061 19 1 0 0.004668 -1.338313 -1.924788 20 1 0 -1.685916 -1.139876 2.220925 21 1 0 0.006773 -1.167132 1.767725 22 1 0 -1.686459 1.140530 2.220345 23 1 0 0.006274 1.168266 1.767299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392462 0.000000 3 C 1.400676 2.400739 0.000000 4 C 2.400736 2.730532 1.392461 0.000000 5 C 2.723724 2.253410 3.062740 2.983651 0.000000 6 C 3.062648 2.983627 2.723643 2.253471 1.400498 7 C 2.908493 2.549610 2.508224 1.507912 3.257154 8 C 2.508199 1.507913 2.908482 2.549615 2.905412 9 C 3.838386 2.890363 4.233853 3.818048 1.479056 10 C 4.233859 3.818244 3.838235 2.890245 2.319506 11 O 4.557838 3.730176 4.557727 3.729924 2.335293 12 O 5.162305 4.853731 4.514282 3.366681 3.502161 13 O 4.514448 3.366728 5.162290 4.853450 2.448691 14 H 1.089608 2.159427 2.162191 3.385622 3.322886 15 H 2.156789 1.089730 3.389239 3.809503 2.630251 16 H 2.162191 3.385620 1.089608 2.159428 3.811683 17 H 3.389239 3.809502 2.156792 1.089732 3.708480 18 H 2.742226 2.497051 3.356905 3.680195 1.081656 19 H 3.356629 3.680026 2.742048 2.497189 2.217683 20 H 3.463124 3.267535 2.966316 2.109454 4.323965 21 H 3.842013 3.318653 3.389702 2.153334 3.457260 22 H 2.966212 2.109456 3.463010 3.267455 3.937405 23 H 3.389700 2.153323 3.842051 3.318727 2.946665 6 7 8 9 10 6 C 0.000000 7 C 2.905497 0.000000 8 C 3.257311 1.547948 0.000000 9 C 2.319502 3.539338 2.999903 0.000000 10 C 1.479047 2.999997 3.539737 2.279549 0.000000 11 O 2.335282 3.357192 3.357438 1.401994 1.401992 12 O 2.448689 3.488320 4.370224 3.413755 1.204090 13 O 3.502156 4.369622 3.487975 1.204091 3.413761 14 H 3.811561 3.995261 3.479570 4.524305 5.113147 15 H 3.708450 3.529320 2.214107 3.020524 4.499773 16 H 3.322738 3.479602 3.995250 5.113161 4.524019 17 H 2.630314 2.214103 3.529329 4.499503 3.020241 18 H 2.217662 4.111984 3.572888 2.226847 3.325558 19 H 1.081654 3.573044 4.112077 3.325594 2.226824 20 H 3.937482 1.101942 2.178122 4.605364 4.001624 21 H 2.946723 1.097534 2.195371 3.393029 2.488264 22 H 4.324079 2.178126 1.101941 4.001610 4.605767 23 H 3.457572 2.195371 1.097533 2.488198 3.393708 11 12 13 14 15 11 O 0.000000 12 O 2.261890 0.000000 13 O 2.261901 4.476284 0.000000 14 H 5.409931 6.079829 5.081357 0.000000 15 H 4.132357 5.616066 3.113710 2.492079 0.000000 16 H 5.409751 5.080974 6.079882 2.490100 4.285084 17 H 4.131933 3.113426 5.615717 4.285091 4.879926 18 H 3.311332 4.482255 2.848034 2.976163 2.574085 19 H 3.311340 2.847985 4.482308 3.939468 4.436844 20 H 4.379731 4.300803 5.357257 4.491533 4.217807 21 H 2.798552 2.746326 4.241574 4.928316 4.195435 22 H 4.380046 5.357891 4.300559 3.807153 2.580983 23 H 2.799063 4.242494 2.745832 4.298030 2.491063 16 17 18 19 20 16 H 0.000000 17 H 2.492085 0.000000 18 H 3.939838 4.437058 0.000000 19 H 2.975885 2.574350 2.676257 0.000000 20 H 3.807276 2.580941 5.117279 4.481561 0.000000 21 H 4.298045 2.491097 4.462295 3.696479 1.752520 22 H 4.491412 4.217731 4.481400 5.117294 2.280406 23 H 4.928357 4.195524 3.696257 4.462561 2.897724 21 22 23 21 H 0.000000 22 H 2.897792 0.000000 23 H 2.335398 1.752531 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 -2.315591 0.699917 -0.693457 2 6 0 -1.396424 1.365169 0.113713 3 6 0 -2.315366 -0.700759 -0.693154 4 6 0 -1.396001 -1.365363 0.114322 5 6 0 0.376388 0.700192 -1.108089 6 6 0 0.376497 -0.700307 -1.108003 7 6 0 -1.007313 -0.773712 1.445738 8 6 0 -1.007637 0.774236 1.445420 9 6 0 1.466821 1.139848 -0.210722 10 6 0 1.467036 -1.139701 -0.210652 11 8 0 2.067484 0.000146 0.342333 12 8 0 1.855551 -2.238019 0.093630 13 8 0 1.855061 2.238266 0.093553 14 1 0 -2.884082 1.244375 -1.446867 15 1 0 -1.250913 2.439865 0.007100 16 1 0 -2.883661 -1.245725 -1.446346 17 1 0 -1.250137 -2.440060 0.008181 18 1 0 0.052810 1.337978 -1.919572 19 1 0 0.052935 -1.338279 -1.919345 20 1 0 -1.739454 -1.139940 2.183385 21 1 0 -0.036095 -1.167166 1.772098 22 1 0 -1.740012 1.140466 2.182833 23 1 0 -0.036614 1.168232 1.771703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020336 0.8700238 0.6677849 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 817.1353325001 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= 7.36D-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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000005 0.009588 -0.000007 Ang= -1.10 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) = -612.678109918 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 -0.006675877 -0.000689793 0.001640419 2 6 0.004516439 0.001807473 -0.004690461 3 6 -0.006676324 0.000691650 0.001644668 4 6 0.004518296 -0.001811246 -0.004694908 5 6 -0.001448527 0.003239415 0.000713250 6 6 -0.001440725 -0.003243748 0.000721321 7 6 0.001478148 -0.004298159 0.005369962 8 6 0.001478166 0.004303328 0.005368846 9 6 0.007832431 0.001606863 0.001404123 10 6 0.007838352 -0.001606787 0.001400346 11 8 -0.007029445 0.000003958 -0.001105117 12 8 -0.003599144 0.000600745 -0.003109674 13 8 -0.003595702 -0.000604271 -0.003112541 14 1 0.001941872 -0.000862577 -0.000096093 15 1 -0.001928166 -0.001324349 0.000440870 16 1 0.001940485 0.000862360 -0.000094296 17 1 -0.001927703 0.001325032 0.000438679 18 1 0.002870677 -0.000625894 0.000333189 19 1 0.002868589 0.000627867 0.000331790 20 1 0.001654513 0.000382686 -0.001731697 21 1 -0.003135273 -0.000347369 0.000278679 22 1 0.001654993 -0.000383050 -0.001730830 23 1 -0.003136073 0.000345865 0.000279472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007838352 RMS 0.002974030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522977 RMS 0.001338971 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 --- -0.03075 0.00106 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03620 0.03864 0.03915 0.04117 0.04347 Eigenvalues --- 0.04693 0.04706 0.05175 0.05346 0.07033 Eigenvalues --- 0.07327 0.07617 0.07885 0.08388 0.09075 Eigenvalues --- 0.10574 0.10900 0.11847 0.11964 0.12756 Eigenvalues --- 0.12895 0.14981 0.17882 0.18303 0.22914 Eigenvalues --- 0.24129 0.26516 0.26800 0.27319 0.27728 Eigenvalues --- 0.28060 0.29037 0.29344 0.29415 0.31234 Eigenvalues --- 0.31853 0.32920 0.32969 0.33389 0.33424 Eigenvalues --- 0.34732 0.34902 0.35275 0.40129 0.41383 Eigenvalues --- 0.44535 0.80624 0.82206 Eigenvectors required to have negative eigenvalues: R4 R9 D60 D58 D30 1 0.55090 0.55089 0.14846 -0.14841 -0.14050 D2 D5 D33 D20 D44 1 0.14049 0.13572 -0.13572 -0.13426 0.13425 RFO step: Lambda0=6.011825294D-05 Lambda=-2.27652198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01929222 RMS(Int)= 0.00037370 Iteration 2 RMS(Cart)= 0.00043095 RMS(Int)= 0.00013766 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 0.00249 0.00000 -0.00216 -0.00211 2.62926 R2 2.64689 -0.00119 0.00000 0.00442 0.00452 2.65142 R3 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05535 R4 4.25833 0.00241 0.00000 0.05984 0.05985 4.31817 R5 2.84954 0.00340 0.00000 0.01170 0.01165 2.86120 R6 2.05929 -0.00160 0.00000 -0.00440 -0.00440 2.05489 R7 2.63137 0.00249 0.00000 -0.00216 -0.00211 2.62926 R8 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05534 R9 4.25844 0.00240 0.00000 0.05974 0.05975 4.31819 R10 2.84954 0.00340 0.00000 0.01171 0.01166 2.86120 R11 2.05929 -0.00160 0.00000 -0.00440 -0.00440 2.05489 R12 2.64656 0.00181 0.00000 -0.00503 -0.00498 2.64158 R13 2.79501 -0.00109 0.00000 0.00042 0.00043 2.79544 R14 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R15 2.79499 -0.00109 0.00000 0.00044 0.00044 2.79544 R16 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R17 2.92520 0.00418 0.00000 0.01806 0.01793 2.94313 R18 2.08237 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R19 2.07404 -0.00259 0.00000 -0.00683 -0.00683 2.06721 R20 2.08237 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R21 2.07404 -0.00259 0.00000 -0.00683 -0.00683 2.06721 R22 2.64939 -0.00012 0.00000 -0.00417 -0.00418 2.64520 R23 2.27540 -0.00250 0.00000 -0.00307 -0.00307 2.27234 R24 2.64938 -0.00011 0.00000 -0.00416 -0.00418 2.64520 R25 2.27540 -0.00249 0.00000 -0.00306 -0.00306 2.27234 A1 2.06863 0.00029 0.00000 0.00108 0.00099 2.06962 A2 2.10191 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A3 2.09430 -0.00026 0.00000 -0.00545 -0.00591 2.08839 A4 1.63488 0.00111 0.00000 0.01632 0.01630 1.65118 A5 2.08852 -0.00028 0.00000 -0.00492 -0.00494 2.08358 A6 2.09739 -0.00026 0.00000 -0.00861 -0.00885 2.08854 A7 1.73185 0.00039 0.00000 -0.00080 -0.00075 1.73109 A8 1.70412 0.00015 0.00000 0.01185 0.01193 1.71605 A9 2.02468 -0.00013 0.00000 0.00230 0.00211 2.02679 A10 2.06862 0.00029 0.00000 0.00108 0.00099 2.06961 A11 2.09430 -0.00026 0.00000 -0.00545 -0.00590 2.08840 A12 2.10191 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A13 1.63476 0.00111 0.00000 0.01639 0.01637 1.65113 A14 2.08856 -0.00028 0.00000 -0.00495 -0.00496 2.08359 A15 2.09740 -0.00026 0.00000 -0.00861 -0.00885 2.08855 A16 1.73188 0.00039 0.00000 -0.00080 -0.00075 1.73112 A17 1.70413 0.00015 0.00000 0.01184 0.01192 1.71605 A18 2.02467 -0.00013 0.00000 0.00231 0.00212 2.02679 A19 1.87038 -0.00009 0.00000 -0.00282 -0.00282 1.86756 A20 1.73486 0.00051 0.00000 -0.00112 -0.00100 1.73386 A21 1.56822 0.00067 0.00000 0.01601 0.01597 1.58419 A22 1.87251 0.00045 0.00000 0.00026 0.00002 1.87253 A23 2.20149 -0.00041 0.00000 0.00451 0.00454 2.20603 A24 2.09491 -0.00063 0.00000 -0.01215 -0.01206 2.08286 A25 1.87035 -0.00009 0.00000 -0.00281 -0.00281 1.86754 A26 1.73472 0.00051 0.00000 -0.00105 -0.00093 1.73378 A27 1.56830 0.00066 0.00000 0.01599 0.01594 1.58425 A28 1.87253 0.00045 0.00000 0.00026 0.00001 1.87254 A29 2.20154 -0.00041 0.00000 0.00447 0.00450 2.20603 A30 2.09489 -0.00063 0.00000 -0.01212 -0.01203 2.08286 A31 1.97374 -0.00082 0.00000 -0.00379 -0.00379 1.96995 A32 1.86439 -0.00015 0.00000 -0.00623 -0.00626 1.85812 A33 1.92836 0.00025 0.00000 0.00509 0.00507 1.93343 A34 1.90959 0.00060 0.00000 -0.00233 -0.00238 1.90721 A35 1.93771 0.00075 0.00000 0.01067 0.01066 1.94837 A36 1.84393 -0.00064 0.00000 -0.00427 -0.00425 1.83968 A37 1.97373 -0.00082 0.00000 -0.00379 -0.00380 1.96994 A38 1.86439 -0.00015 0.00000 -0.00623 -0.00626 1.85813 A39 1.92834 0.00025 0.00000 0.00510 0.00508 1.93342 A40 1.90959 0.00060 0.00000 -0.00234 -0.00238 1.90721 A41 1.93771 0.00075 0.00000 0.01067 0.01066 1.94837 A42 1.84394 -0.00064 0.00000 -0.00428 -0.00426 1.83969 A43 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88581 A44 2.29455 -0.00381 0.00000 -0.01765 -0.01740 2.27715 A45 2.09873 0.00552 0.00000 0.02098 0.02124 2.11996 A46 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88580 A47 2.29456 -0.00381 0.00000 -0.01766 -0.01741 2.27715 A48 2.09871 0.00552 0.00000 0.02100 0.02125 2.11996 A49 1.89846 0.00244 0.00000 0.00220 0.00140 1.89986 D1 1.19024 -0.00066 0.00000 -0.00699 -0.00703 1.18321 D2 -0.60388 -0.00172 0.00000 -0.01487 -0.01488 -0.61876 D3 2.95360 0.00014 0.00000 0.01522 0.01504 2.96865 D4 -1.74670 0.00060 0.00000 0.04028 0.04028 -1.70642 D5 2.74237 -0.00046 0.00000 0.03240 0.03243 2.77480 D6 0.01667 0.00140 0.00000 0.06248 0.06235 0.07902 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 -2.93782 0.00125 0.00000 0.04686 0.04687 -2.89095 D9 2.93787 -0.00125 0.00000 -0.04692 -0.04693 2.89094 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.02303 0.00073 0.00000 0.00690 0.00683 -1.01620 D12 -2.96895 0.00007 0.00000 0.00790 0.00804 -2.96090 D13 1.21194 0.00053 0.00000 0.01732 0.01733 1.22926 D14 1.08627 0.00077 0.00000 0.00542 0.00539 1.09165 D15 -0.85965 0.00010 0.00000 0.00642 0.00660 -0.85305 D16 -2.96195 0.00056 0.00000 0.01583 0.01589 -2.94607 D17 -3.13687 0.00076 0.00000 0.01065 0.01050 -3.12637 D18 1.20040 0.00010 0.00000 0.01165 0.01171 1.21212 D19 -0.90190 0.00056 0.00000 0.02107 0.02100 -0.88090 D20 0.57329 0.00128 0.00000 0.01247 0.01247 0.58576 D21 -1.52841 0.00113 0.00000 0.02183 0.02182 -1.50658 D22 2.75736 0.00184 0.00000 0.02773 0.02775 2.78510 D23 -1.16549 -0.00019 0.00000 -0.00503 -0.00499 -1.17048 D24 3.01601 -0.00034 0.00000 0.00434 0.00436 3.02037 D25 1.01859 0.00037 0.00000 0.01024 0.01028 1.02887 D26 -2.96744 -0.00053 0.00000 -0.01885 -0.01890 -2.98633 D27 1.21406 -0.00068 0.00000 -0.00948 -0.00954 1.20451 D28 -0.78336 0.00003 0.00000 -0.00358 -0.00362 -0.78698 D29 -1.19030 0.00066 0.00000 0.00702 0.00706 -1.18323 D30 0.60379 0.00172 0.00000 0.01493 0.01495 0.61874 D31 -2.95360 -0.00014 0.00000 -0.01522 -0.01504 -2.96865 D32 1.74663 -0.00060 0.00000 -0.04024 -0.04024 1.70639 D33 -2.74247 0.00046 0.00000 -0.03233 -0.03235 -2.77482 D34 -0.01668 -0.00139 0.00000 -0.06248 -0.06235 -0.07902 D35 1.02344 -0.00074 0.00000 -0.00708 -0.00701 1.01643 D36 2.96931 -0.00007 0.00000 -0.00806 -0.00820 2.96110 D37 -1.21160 -0.00053 0.00000 -0.01745 -0.01746 -1.22905 D38 -1.08587 -0.00077 0.00000 -0.00558 -0.00556 -1.09143 D39 0.86000 -0.00010 0.00000 -0.00656 -0.00675 0.85324 D40 2.96228 -0.00056 0.00000 -0.01595 -0.01601 2.94627 D41 3.13726 -0.00076 0.00000 -0.01082 -0.01067 3.12659 D42 -1.20006 -0.00010 0.00000 -0.01180 -0.01186 -1.21192 D43 0.90222 -0.00056 0.00000 -0.02119 -0.02112 0.88111 D44 -0.57310 -0.00128 0.00000 -0.01257 -0.01258 -0.58568 D45 1.52859 -0.00113 0.00000 -0.02193 -0.02192 1.50667 D46 -2.75719 -0.00184 0.00000 -0.02783 -0.02784 -2.78503 D47 1.16556 0.00019 0.00000 0.00500 0.00496 1.17052 D48 -3.01593 0.00034 0.00000 -0.00436 -0.00439 -3.02032 D49 -1.01852 -0.00037 0.00000 -0.01026 -0.01031 -1.02883 D50 2.96753 0.00053 0.00000 0.01880 0.01885 2.98639 D51 -1.21396 0.00068 0.00000 0.00945 0.00951 -1.20445 D52 0.78345 -0.00003 0.00000 0.00355 0.00359 0.78704 D53 -0.00022 0.00000 0.00000 0.00010 0.00010 -0.00012 D54 -1.84961 -0.00072 0.00000 0.00233 0.00230 -1.84731 D55 1.79475 0.00061 0.00000 0.02121 0.02125 1.81600 D56 1.84933 0.00072 0.00000 -0.00221 -0.00217 1.84716 D57 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D58 -2.63888 0.00133 0.00000 0.01890 0.01898 -2.61990 D59 -1.79509 -0.00061 0.00000 -0.02106 -0.02110 -1.81619 D60 2.63871 -0.00133 0.00000 -0.01882 -0.01890 2.61981 D61 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00006 D62 1.91016 -0.00065 0.00000 -0.04200 -0.04196 1.86819 D63 -1.21039 -0.00006 0.00000 -0.03782 -0.03783 -1.24822 D64 -0.03408 -0.00089 0.00000 -0.03857 -0.03850 -0.07258 D65 3.12856 -0.00031 0.00000 -0.03439 -0.03436 3.09420 D66 -2.70942 0.00030 0.00000 -0.02651 -0.02652 -2.73594 D67 0.45322 0.00088 0.00000 -0.02233 -0.02238 0.43083 D68 -1.90998 0.00065 0.00000 0.04192 0.04189 -1.86809 D69 1.21063 0.00006 0.00000 0.03769 0.03769 1.24832 D70 0.03417 0.00089 0.00000 0.03852 0.03846 0.07263 D71 -3.12841 0.00031 0.00000 0.03429 0.03426 -3.09415 D72 2.70959 -0.00030 0.00000 0.02642 0.02643 2.73602 D73 -0.45299 -0.00088 0.00000 0.02218 0.02223 -0.43075 D74 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D75 2.07562 -0.00030 0.00000 -0.01181 -0.01181 2.06382 D76 -2.17911 -0.00029 0.00000 -0.01222 -0.01224 -2.19135 D77 -2.07585 0.00030 0.00000 0.01193 0.01193 -2.06392 D78 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D79 2.02834 0.00002 0.00000 -0.00035 -0.00037 2.02797 D80 2.17891 0.00029 0.00000 0.01233 0.01234 2.19126 D81 -2.02854 -0.00002 0.00000 0.00046 0.00048 -2.02806 D82 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D83 0.05596 0.00155 0.00000 0.06335 0.06338 0.11934 D84 -3.10389 0.00092 0.00000 0.05922 0.05918 -3.04472 D85 -0.05599 -0.00155 0.00000 -0.06334 -0.06336 -0.11935 D86 3.10381 -0.00092 0.00000 -0.05915 -0.05911 3.04470 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.080748 0.001800 NO RMS Displacement 0.019299 0.001200 NO Predicted change in Energy=-1.184450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353584 0.701161 -0.619879 2 6 0 -1.402889 1.367058 0.147323 3 6 0 -2.353391 -0.701909 -0.619582 4 6 0 -1.402506 -1.367216 0.147897 5 6 0 0.367446 0.698829 -1.133681 6 6 0 0.367570 -0.699035 -1.133508 7 6 0 -0.975459 -0.778453 1.475839 8 6 0 -0.975715 0.778982 1.475527 9 6 0 1.476376 1.138643 -0.258972 10 6 0 1.476600 -1.138448 -0.258727 11 8 0 2.051541 0.000217 0.317706 12 8 0 1.875475 -2.242771 0.000691 13 8 0 1.875024 2.243102 0.000224 14 1 0 -2.918961 1.239079 -1.377479 15 1 0 -1.279654 2.441883 0.037723 16 1 0 -2.918622 -1.240307 -1.376949 17 1 0 -1.278970 -2.442052 0.038757 18 1 0 0.043965 1.339602 -1.940784 19 1 0 0.044152 -1.340067 -1.940431 20 1 0 -1.694428 -1.140924 2.222580 21 1 0 -0.006789 -1.181518 1.785477 22 1 0 -1.694843 1.141514 2.222085 23 1 0 -0.007193 1.182494 1.785043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391344 0.000000 3 C 1.403070 2.402545 0.000000 4 C 2.402543 2.734275 1.391345 0.000000 5 C 2.769115 2.285080 3.103114 3.007277 0.000000 6 C 3.103070 3.007291 2.769072 2.285090 1.397864 7 C 2.912134 2.559467 2.509053 1.514081 3.285628 8 C 2.509045 1.514080 2.912131 2.559476 2.935723 9 C 3.871723 2.916748 4.264363 3.838338 1.479283 10 C 4.264375 3.838476 3.871642 2.916664 2.317618 11 O 4.558016 3.718921 4.557951 3.718757 2.330399 12 O 5.190066 4.878529 4.543381 3.396090 3.494848 13 O 4.543483 3.396146 5.190062 4.878361 2.437891 14 H 1.087642 2.154037 2.159100 3.379228 3.339428 15 H 2.148459 1.087403 3.386500 3.812671 2.668963 16 H 2.159102 3.379232 1.087642 2.154035 3.823306 17 H 3.386501 3.812672 2.148462 1.087403 3.735027 18 H 2.810807 2.540537 3.414770 3.712375 1.080114 19 H 3.414617 3.712301 2.810712 2.540605 2.216407 20 H 3.450702 3.268282 2.950399 2.107305 4.347471 21 H 3.851969 3.335849 3.394241 2.159671 3.492455 22 H 2.950358 2.107308 3.450647 3.268247 3.963606 23 H 3.394243 2.159667 3.851992 3.335891 2.982153 6 7 8 9 10 6 C 0.000000 7 C 2.935767 0.000000 8 C 3.285729 1.557435 0.000000 9 C 2.317613 3.563190 3.024995 0.000000 10 C 1.479281 3.025047 3.563428 2.277091 0.000000 11 O 2.330393 3.333216 3.333363 1.399781 1.399782 12 O 2.437890 3.528188 4.408562 3.414772 1.202468 13 O 3.494844 4.408229 3.528014 1.202469 3.414773 14 H 3.823232 3.998633 3.482462 4.536534 5.121054 15 H 3.735036 3.539954 2.219211 3.063032 4.528088 16 H 3.339356 3.482469 3.998629 5.121063 4.536383 17 H 2.668971 2.219209 3.539962 4.527909 3.062850 18 H 2.216407 4.147131 3.609047 2.218260 3.320013 19 H 1.080114 3.609144 4.147200 3.320027 2.218262 20 H 3.963638 1.098146 2.181897 4.626935 4.026451 21 H 2.982182 1.093919 2.208721 3.429680 2.526078 22 H 4.347548 2.181896 1.098146 4.026448 4.627170 23 H 3.492641 2.208723 1.093918 2.526044 3.430074 11 12 13 14 15 11 O 0.000000 12 O 2.272112 0.000000 13 O 2.272111 4.485873 0.000000 14 H 5.395769 6.083524 5.088067 0.000000 15 H 4.139684 5.648202 3.161157 2.477269 0.000000 16 H 5.395672 5.087848 6.083567 2.479387 4.271538 17 H 4.139420 3.160963 5.647994 4.271537 4.883935 18 H 3.305313 4.467343 2.817197 3.017673 2.623257 19 H 3.305322 2.817193 4.467363 3.968495 4.468636 20 H 4.354656 4.346845 5.397359 4.486014 4.216888 21 H 2.790622 2.802613 4.296088 4.933997 4.219462 22 H 4.354838 5.397699 4.346737 3.803268 2.575806 23 H 2.790922 4.296602 2.802358 4.299203 2.501668 16 17 18 19 20 16 H 0.000000 17 H 2.477271 0.000000 18 H 3.968723 4.468741 0.000000 19 H 3.017531 2.623396 2.679670 0.000000 20 H 3.803307 2.575777 5.148652 4.515859 0.000000 21 H 4.299205 2.501684 4.499294 3.729628 1.743798 22 H 4.485951 4.216850 4.515769 5.148679 2.282438 23 H 4.934023 4.219510 3.729489 4.499457 2.904560 21 22 23 21 H 0.000000 22 H 2.904588 0.000000 23 H 2.364012 1.743803 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 -2.329365 0.701295 -0.700974 2 6 0 -1.408205 1.367082 0.101542 3 6 0 -2.329235 -0.701775 -0.700803 4 6 0 -1.407945 -1.367193 0.101870 5 6 0 0.409080 0.698901 -1.111964 6 6 0 0.409147 -0.698963 -1.111919 7 6 0 -1.031176 -0.778571 1.445005 8 6 0 -1.031363 0.778864 1.444831 9 6 0 1.484307 1.138589 -0.196081 10 6 0 1.484438 -1.138502 -0.196045 11 8 0 2.037311 0.000085 0.401734 12 8 0 1.873223 -2.242866 0.078102 13 8 0 1.872955 2.243007 0.078045 14 1 0 -2.865798 1.239307 -1.479272 15 1 0 -1.280892 2.441911 -0.003238 16 1 0 -2.865570 -1.240080 -1.478966 17 1 0 -1.280426 -2.442024 -0.002644 18 1 0 0.116240 1.339763 -1.930612 19 1 0 0.116316 -1.339907 -1.930508 20 1 0 -1.777764 -1.141084 2.164112 21 1 0 -0.074866 -1.181704 1.790856 22 1 0 -1.778077 1.141355 2.163819 23 1 0 -0.075166 1.182307 1.790632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961507 0.8599427 0.6619057 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 814.6587565267 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= 7.69D-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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000028 0.004566 0.000021 Ang= -0.52 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) = -612.679296866 A.U. after 13 cycles NFock= 13 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 -0.000592116 -0.000168789 0.000095103 2 6 0.000498894 -0.000073399 -0.000270132 3 6 -0.000591982 0.000169394 0.000096399 4 6 0.000498510 0.000073081 -0.000271030 5 6 -0.000133883 0.000581353 -0.000052093 6 6 -0.000132757 -0.000581372 -0.000049884 7 6 0.000105052 -0.000472425 0.000419312 8 6 0.000104248 0.000472243 0.000419479 9 6 0.000116768 0.000560123 0.000140642 10 6 0.000116954 -0.000559894 0.000140892 11 8 0.000157287 0.000000154 0.000168581 12 8 -0.000103287 0.000396855 -0.000266529 13 8 -0.000103116 -0.000397068 -0.000266990 14 1 -0.000032233 0.000014921 -0.000022774 15 1 -0.000089341 0.000045799 0.000060462 16 1 -0.000032442 -0.000014913 -0.000022753 17 1 -0.000089139 -0.000045694 0.000059838 18 1 0.000379656 -0.000056830 -0.000105380 19 1 0.000379703 0.000056501 -0.000104845 20 1 0.000052655 0.000087741 -0.000070417 21 1 -0.000280930 0.000006142 -0.000013958 22 1 0.000052817 -0.000087501 -0.000070055 23 1 -0.000281319 -0.000006422 -0.000013869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592116 RMS 0.000261847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457037 RMS 0.000127674 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01463 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03431 0.03474 Eigenvalues --- 0.03620 0.03894 0.03914 0.04115 0.04349 Eigenvalues --- 0.04684 0.04705 0.05173 0.05343 0.06884 Eigenvalues --- 0.07325 0.07616 0.07860 0.08387 0.09065 Eigenvalues --- 0.10574 0.10893 0.11823 0.11917 0.12750 Eigenvalues --- 0.12885 0.14977 0.17878 0.18302 0.22881 Eigenvalues --- 0.24106 0.26510 0.26799 0.27300 0.27727 Eigenvalues --- 0.28042 0.29029 0.29323 0.29414 0.31244 Eigenvalues --- 0.31853 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34902 0.35202 0.40125 0.41369 Eigenvalues --- 0.44501 0.80620 0.82177 Eigenvectors required to have negative eigenvalues: R4 R9 D60 D58 D30 1 0.55343 0.55342 0.14841 -0.14837 -0.13959 D2 D44 D20 D33 D5 1 0.13958 0.13316 -0.13316 -0.13111 0.13111 RFO step: Lambda0=8.651443102D-07 Lambda=-2.62622703D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303578 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.00042 0.00000 -0.00003 -0.00003 2.62923 R2 2.65142 -0.00008 0.00000 0.00074 0.00074 2.65216 R3 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R4 4.31817 0.00037 0.00000 0.00963 0.00963 4.32780 R5 2.86120 0.00023 0.00000 0.00083 0.00083 2.86202 R6 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R7 2.62926 0.00042 0.00000 -0.00003 -0.00003 2.62923 R8 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R9 4.31819 0.00037 0.00000 0.00956 0.00956 4.32775 R10 2.86120 0.00022 0.00000 0.00083 0.00083 2.86203 R11 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R12 2.64158 0.00045 0.00000 -0.00001 -0.00001 2.64158 R13 2.79544 0.00002 0.00000 0.00029 0.00029 2.79573 R14 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R15 2.79544 0.00002 0.00000 0.00030 0.00030 2.79574 R16 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R17 2.94313 0.00028 0.00000 0.00175 0.00175 2.94488 R18 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R19 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R20 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R21 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R22 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 R23 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R24 2.64520 0.00026 0.00000 0.00086 0.00085 2.64606 R25 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 A1 2.06962 -0.00001 0.00000 -0.00003 -0.00003 2.06959 A2 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A3 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A4 1.65118 0.00020 0.00000 0.00270 0.00270 1.65388 A5 2.08358 -0.00006 0.00000 -0.00076 -0.00076 2.08282 A6 2.08854 0.00000 0.00000 -0.00044 -0.00045 2.08810 A7 1.73109 0.00002 0.00000 -0.00028 -0.00028 1.73081 A8 1.71605 -0.00001 0.00000 0.00076 0.00076 1.71681 A9 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A10 2.06961 -0.00001 0.00000 -0.00003 -0.00003 2.06958 A11 2.08840 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A12 2.09737 0.00002 0.00000 0.00008 0.00009 2.09745 A13 1.65113 0.00020 0.00000 0.00274 0.00274 1.65387 A14 2.08359 -0.00006 0.00000 -0.00078 -0.00078 2.08281 A15 2.08855 0.00000 0.00000 -0.00045 -0.00045 2.08809 A16 1.73112 0.00002 0.00000 -0.00028 -0.00028 1.73084 A17 1.71605 -0.00001 0.00000 0.00076 0.00076 1.71681 A18 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A19 1.86756 -0.00005 0.00000 -0.00062 -0.00062 1.86694 A20 1.73386 0.00007 0.00000 -0.00080 -0.00080 1.73306 A21 1.58419 0.00014 0.00000 0.00352 0.00352 1.58770 A22 1.87253 0.00000 0.00000 0.00004 0.00004 1.87257 A23 2.20603 -0.00003 0.00000 0.00008 0.00008 2.20610 A24 2.08286 -0.00005 0.00000 -0.00146 -0.00146 2.08140 A25 1.86754 -0.00005 0.00000 -0.00059 -0.00059 1.86695 A26 1.73378 0.00007 0.00000 -0.00074 -0.00074 1.73304 A27 1.58425 0.00014 0.00000 0.00349 0.00349 1.58774 A28 1.87254 0.00000 0.00000 0.00003 0.00003 1.87257 A29 2.20603 -0.00003 0.00000 0.00007 0.00007 2.20610 A30 2.08286 -0.00005 0.00000 -0.00147 -0.00147 2.08139 A31 1.96995 -0.00004 0.00000 -0.00035 -0.00035 1.96960 A32 1.85812 0.00002 0.00000 -0.00045 -0.00046 1.85767 A33 1.93343 0.00000 0.00000 0.00067 0.00067 1.93409 A34 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A35 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A36 1.83968 -0.00002 0.00000 0.00018 0.00018 1.83985 A37 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A38 1.85813 0.00002 0.00000 -0.00045 -0.00045 1.85767 A39 1.93342 0.00000 0.00000 0.00067 0.00067 1.93409 A40 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A41 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A42 1.83969 -0.00002 0.00000 0.00016 0.00017 1.83985 A43 1.88581 0.00000 0.00000 0.00006 0.00005 1.88586 A44 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A45 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A46 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A47 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A48 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A49 1.89986 0.00001 0.00000 -0.00067 -0.00067 1.89919 D1 1.18321 -0.00007 0.00000 -0.00096 -0.00096 1.18225 D2 -0.61876 -0.00020 0.00000 -0.00208 -0.00208 -0.62084 D3 2.96865 0.00004 0.00000 0.00145 0.00145 2.97010 D4 -1.70642 -0.00002 0.00000 -0.00010 -0.00010 -1.70652 D5 2.77480 -0.00015 0.00000 -0.00122 -0.00122 2.77358 D6 0.07902 0.00009 0.00000 0.00231 0.00231 0.08134 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.89095 0.00005 0.00000 0.00081 0.00081 -2.89014 D9 2.89094 -0.00005 0.00000 -0.00080 -0.00080 2.89014 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01620 0.00006 0.00000 0.00082 0.00082 -1.01538 D12 -2.96090 0.00005 0.00000 0.00127 0.00127 -2.95963 D13 1.22926 0.00007 0.00000 0.00215 0.00215 1.23142 D14 1.09165 0.00005 0.00000 0.00062 0.00062 1.09227 D15 -0.85305 0.00004 0.00000 0.00107 0.00107 -0.85197 D16 -2.94607 0.00005 0.00000 0.00195 0.00195 -2.94411 D17 -3.12637 0.00001 0.00000 0.00055 0.00055 -3.12582 D18 1.21212 0.00001 0.00000 0.00100 0.00100 1.21312 D19 -0.88090 0.00002 0.00000 0.00188 0.00188 -0.87902 D20 0.58576 0.00018 0.00000 0.00181 0.00181 0.58756 D21 -1.50658 0.00019 0.00000 0.00352 0.00352 -1.50306 D22 2.78510 0.00021 0.00000 0.00324 0.00324 2.78835 D23 -1.17048 -0.00006 0.00000 -0.00100 -0.00100 -1.17147 D24 3.02037 -0.00004 0.00000 0.00071 0.00072 3.02108 D25 1.02887 -0.00003 0.00000 0.00044 0.00044 1.02931 D26 -2.98633 -0.00004 0.00000 -0.00166 -0.00166 -2.98799 D27 1.20451 -0.00003 0.00000 0.00005 0.00005 1.20457 D28 -0.78698 -0.00001 0.00000 -0.00023 -0.00023 -0.78721 D29 -1.18323 0.00007 0.00000 0.00097 0.00097 -1.18226 D30 0.61874 0.00020 0.00000 0.00211 0.00211 0.62085 D31 -2.96865 -0.00004 0.00000 -0.00147 -0.00147 -2.97012 D32 1.70639 0.00002 0.00000 0.00011 0.00011 1.70650 D33 -2.77482 0.00015 0.00000 0.00125 0.00125 -2.77357 D34 -0.07902 -0.00009 0.00000 -0.00233 -0.00233 -0.08135 D35 1.01643 -0.00006 0.00000 -0.00100 -0.00100 1.01543 D36 2.96110 -0.00005 0.00000 -0.00143 -0.00143 2.95967 D37 -1.22905 -0.00007 0.00000 -0.00232 -0.00232 -1.23138 D38 -1.09143 -0.00005 0.00000 -0.00079 -0.00079 -1.09222 D39 0.85324 -0.00004 0.00000 -0.00123 -0.00123 0.85202 D40 2.94627 -0.00005 0.00000 -0.00212 -0.00212 2.94416 D41 3.12659 -0.00001 0.00000 -0.00072 -0.00072 3.12587 D42 -1.21192 -0.00001 0.00000 -0.00116 -0.00116 -1.21308 D43 0.88111 -0.00002 0.00000 -0.00205 -0.00205 0.87906 D44 -0.58568 -0.00018 0.00000 -0.00192 -0.00192 -0.58760 D45 1.50667 -0.00019 0.00000 -0.00364 -0.00364 1.50302 D46 -2.78503 -0.00021 0.00000 -0.00336 -0.00336 -2.78838 D47 1.17052 0.00006 0.00000 0.00093 0.00093 1.17145 D48 -3.02032 0.00004 0.00000 -0.00079 -0.00079 -3.02111 D49 -1.02883 0.00003 0.00000 -0.00050 -0.00050 -1.02933 D50 2.98639 0.00004 0.00000 0.00159 0.00159 2.98798 D51 -1.20445 0.00003 0.00000 -0.00012 -0.00012 -1.20458 D52 0.78704 0.00001 0.00000 0.00016 0.00016 0.78720 D53 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00003 D54 -1.84731 -0.00006 0.00000 0.00116 0.00116 -1.84615 D55 1.81600 0.00013 0.00000 0.00431 0.00431 1.82031 D56 1.84716 0.00006 0.00000 -0.00104 -0.00104 1.84612 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 -2.61990 0.00019 0.00000 0.00317 0.00317 -2.61673 D59 -1.81619 -0.00013 0.00000 -0.00413 -0.00413 -1.82032 D60 2.61981 -0.00019 0.00000 -0.00306 -0.00306 2.61674 D61 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D62 1.86819 -0.00004 0.00000 -0.00313 -0.00313 1.86506 D63 -1.24822 -0.00013 0.00000 -0.00728 -0.00728 -1.25549 D64 -0.07258 -0.00001 0.00000 -0.00215 -0.00215 -0.07473 D65 3.09420 -0.00011 0.00000 -0.00629 -0.00629 3.08790 D66 -2.73594 0.00015 0.00000 0.00018 0.00018 -2.73576 D67 0.43083 0.00006 0.00000 -0.00396 -0.00396 0.42687 D68 -1.86809 0.00003 0.00000 0.00304 0.00304 -1.86505 D69 1.24832 0.00013 0.00000 0.00719 0.00719 1.25551 D70 0.07263 0.00001 0.00000 0.00211 0.00211 0.07474 D71 -3.09415 0.00011 0.00000 0.00626 0.00626 -3.08789 D72 2.73602 -0.00015 0.00000 -0.00027 -0.00027 2.73575 D73 -0.43075 -0.00006 0.00000 0.00387 0.00388 -0.42688 D74 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00002 D75 2.06382 0.00000 0.00000 -0.00136 -0.00136 2.06245 D76 -2.19135 -0.00001 0.00000 -0.00125 -0.00125 -2.19261 D77 -2.06392 0.00000 0.00000 0.00152 0.00152 -2.06240 D78 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D79 2.02797 -0.00001 0.00000 0.00019 0.00019 2.02816 D80 2.19126 0.00001 0.00000 0.00140 0.00140 2.19266 D81 -2.02806 0.00001 0.00000 -0.00004 -0.00004 -2.02810 D82 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D83 0.11934 0.00002 0.00000 0.00346 0.00346 0.12279 D84 -3.04472 0.00010 0.00000 0.00714 0.00714 -3.03758 D85 -0.11935 -0.00002 0.00000 -0.00345 -0.00344 -0.12280 D86 3.04470 -0.00010 0.00000 -0.00713 -0.00713 3.03757 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014102 0.001800 NO RMS Displacement 0.003036 0.001200 NO Predicted change in Energy=-1.270904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356893 0.701382 -0.617522 2 6 0 -1.404385 1.367203 0.147464 3 6 0 -2.356716 -0.702081 -0.617262 4 6 0 -1.404039 -1.367375 0.147971 5 6 0 0.370938 0.698812 -1.135650 6 6 0 0.371087 -0.699050 -1.135405 7 6 0 -0.976523 -0.778963 1.476417 8 6 0 -0.976703 0.779398 1.476122 9 6 0 1.478493 1.138794 -0.259022 10 6 0 1.478744 -1.138489 -0.258629 11 8 0 2.051162 0.000315 0.321130 12 8 0 1.880256 -2.242451 -0.003353 13 8 0 1.879761 2.242932 -0.004119 14 1 0 -2.923545 1.239137 -1.374387 15 1 0 -1.282650 2.442312 0.038263 16 1 0 -2.923234 -1.240261 -1.373926 17 1 0 -1.282042 -2.442496 0.039182 18 1 0 0.051314 1.339603 -1.944272 19 1 0 0.051615 -1.340188 -1.943814 20 1 0 -1.696557 -1.140314 2.222367 21 1 0 -0.008937 -1.182812 1.786921 22 1 0 -1.696798 1.140863 2.221958 23 1 0 -0.009203 1.183591 1.786445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391327 0.000000 3 C 1.403463 2.402847 0.000000 4 C 2.402845 2.734578 1.391328 0.000000 5 C 2.776603 2.290175 3.109875 3.011204 0.000000 6 C 3.109869 3.011222 2.776579 2.290149 1.397861 7 C 2.912288 2.560315 2.508852 1.514519 3.289736 8 C 2.508856 1.514517 2.912297 2.560320 2.940065 9 C 3.876859 2.920341 4.269191 3.841291 1.479439 10 C 4.269196 3.841333 3.876832 2.920299 2.317773 11 O 4.561087 3.720128 4.561067 3.720077 2.330935 12 O 5.195843 4.882747 4.549897 3.402241 3.494447 13 O 4.549931 3.402278 5.195843 4.882703 2.437461 14 H 1.087713 2.154130 2.159366 3.379405 3.347024 15 H 2.148230 1.087476 3.386819 3.813199 2.674363 16 H 2.159367 3.379408 1.087713 2.154131 3.829928 17 H 3.386818 3.813201 2.148230 1.087476 3.739036 18 H 2.822597 2.548564 3.424622 3.717965 1.080113 19 H 3.424612 3.717976 2.822584 2.548574 2.216442 20 H 3.448602 3.267756 2.948110 2.107188 4.351229 21 H 3.852847 3.337316 3.394594 2.160215 3.496603 22 H 2.948137 2.107193 3.448638 3.267780 3.967930 23 H 3.394589 2.160210 3.852841 3.337303 2.986328 6 7 8 9 10 6 C 0.000000 7 C 2.940077 0.000000 8 C 3.289745 1.558361 0.000000 9 C 2.317772 3.566041 3.027850 0.000000 10 C 1.479442 3.027867 3.566072 2.277283 0.000000 11 O 2.330935 3.332992 3.333008 1.400237 1.400234 12 O 2.437462 3.534501 4.413913 3.414616 1.202127 13 O 3.494447 4.413864 3.534463 1.202128 3.414615 14 H 3.829919 3.998838 3.482378 4.542252 5.126224 15 H 3.739051 3.540991 2.219533 3.067808 4.531620 16 H 3.346992 3.482374 3.998847 5.126219 4.542208 17 H 2.674340 2.219533 3.540993 4.531569 3.067746 18 H 2.216445 4.152817 3.615210 2.217484 3.319622 19 H 1.080114 3.615248 4.152836 3.319617 2.217483 20 H 3.967934 1.097937 2.181826 4.629532 4.029625 21 H 2.986375 1.093494 2.209850 3.433393 2.529710 22 H 4.351243 2.181825 1.097937 4.029608 4.629559 23 H 3.496593 2.209852 1.093494 2.529660 3.433419 11 12 13 14 15 11 O 0.000000 12 O 2.272553 0.000000 13 O 2.272553 4.485383 0.000000 14 H 5.399738 6.089146 5.094800 0.000000 15 H 4.142182 5.652673 3.168973 2.477044 0.000000 16 H 5.399709 5.094739 6.089151 2.479398 4.271667 17 H 4.142109 3.168904 5.652619 4.271667 4.884809 18 H 3.305319 4.465793 2.814856 3.030619 2.631705 19 H 3.305315 2.814853 4.465790 3.978535 4.473947 20 H 4.354439 4.354553 5.403114 4.483740 4.216259 21 H 2.791476 2.810154 4.302409 4.935043 4.221573 22 H 4.354446 5.403160 4.354509 3.801087 2.575618 23 H 2.791486 4.302464 2.810072 4.299690 2.502436 16 17 18 19 20 16 H 0.000000 17 H 2.477046 0.000000 18 H 3.978559 4.473947 0.000000 19 H 3.030591 2.631730 2.679791 0.000000 20 H 3.801058 2.575616 5.154214 4.522513 0.000000 21 H 4.299695 2.502437 4.504221 3.734544 1.743411 22 H 4.483779 4.216277 4.522484 5.154243 2.281177 23 H 4.935036 4.221558 3.734468 4.504219 2.904777 21 22 23 21 H 0.000000 22 H 2.904755 0.000000 23 H 2.366403 1.743409 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 -2.332442 0.701683 -0.701610 2 6 0 -1.410429 1.367281 0.100053 3 6 0 -2.332408 -0.701780 -0.701583 4 6 0 -1.410360 -1.367298 0.100106 5 6 0 0.413520 0.698925 -1.112965 6 6 0 0.413527 -0.698937 -1.112954 7 6 0 -1.034920 -0.779151 1.444314 8 6 0 -1.034942 0.779211 1.444279 9 6 0 1.486087 1.138649 -0.193737 10 6 0 1.486108 -1.138634 -0.193723 11 8 0 2.035589 0.000015 0.408112 12 8 0 1.877255 -2.242679 0.076828 13 8 0 1.877213 2.242704 0.076809 14 1 0 -2.869096 1.239622 -1.479906 15 1 0 -1.284426 2.442396 -0.004133 16 1 0 -2.869037 -1.239776 -1.479856 17 1 0 -1.284314 -2.442413 -0.004026 18 1 0 0.125733 1.339884 -1.933327 19 1 0 0.125764 -1.339907 -1.933316 20 1 0 -1.783531 -1.140553 2.161555 21 1 0 -0.080217 -1.183149 1.792247 22 1 0 -1.783541 1.140624 2.161527 23 1 0 -0.080241 1.183254 1.792165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958427 0.8577777 0.6606965 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 814.1956751301 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= 7.72D-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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000538 0.000024 Ang= -0.06 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) = -612.679310677 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000066226 -0.000033458 -0.000029456 2 6 0.000022586 0.000013596 0.000016822 3 6 -0.000066195 0.000034130 -0.000029234 4 6 0.000022140 -0.000014274 0.000017036 5 6 0.000001645 0.000051540 0.000023169 6 6 0.000002484 -0.000051518 0.000023948 7 6 -0.000038103 -0.000012525 0.000008759 8 6 -0.000038738 0.000012384 0.000009413 9 6 0.000028037 -0.000060678 -0.000057898 10 6 0.000028282 0.000060630 -0.000058429 11 8 -0.000003102 0.000000045 -0.000000686 12 8 -0.000016654 -0.000003299 0.000035320 13 8 -0.000016496 0.000003512 0.000035108 14 1 -0.000007033 -0.000000257 0.000014895 15 1 0.000007376 -0.000008782 0.000007331 16 1 -0.000006992 0.000000302 0.000014790 17 1 0.000007649 0.000008815 0.000007106 18 1 0.000053187 -0.000021307 -0.000026185 19 1 0.000052391 0.000021087 -0.000025448 20 1 0.000000734 0.000007232 0.000002808 21 1 0.000016338 -0.000006628 0.000003894 22 1 0.000000396 -0.000007123 0.000002746 23 1 0.000016293 0.000006575 0.000004190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066226 RMS 0.000027677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068536 RMS 0.000015365 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03072 0.00106 0.00214 0.00514 0.01162 Eigenvalues --- 0.01415 0.01463 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02356 0.02825 0.03389 0.03474 Eigenvalues --- 0.03620 0.03914 0.03914 0.04115 0.04346 Eigenvalues --- 0.04610 0.04705 0.05173 0.05331 0.06647 Eigenvalues --- 0.07324 0.07616 0.07845 0.08387 0.09052 Eigenvalues --- 0.10573 0.10893 0.11822 0.11916 0.12745 Eigenvalues --- 0.12885 0.14977 0.17878 0.18299 0.22873 Eigenvalues --- 0.24104 0.26502 0.26799 0.27309 0.27727 Eigenvalues --- 0.28054 0.29029 0.29336 0.29414 0.31238 Eigenvalues --- 0.31851 0.32910 0.32969 0.33389 0.33424 Eigenvalues --- 0.34711 0.34902 0.35213 0.40125 0.41309 Eigenvalues --- 0.44504 0.80620 0.82195 Eigenvectors required to have negative eigenvalues: R4 R9 D60 D58 D30 1 0.55750 0.55744 0.14614 -0.14612 -0.13829 D2 D44 D20 D33 D5 1 0.13829 0.13189 -0.13188 -0.12976 0.12975 RFO step: Lambda0=7.814282197D-09 Lambda=-5.13868091D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038646 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R2 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R3 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R4 4.32780 0.00007 0.00000 0.00075 0.00075 4.32855 R5 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R6 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R7 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R8 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R9 4.32775 0.00007 0.00000 0.00081 0.00081 4.32857 R10 2.86203 0.00000 0.00000 0.00002 0.00002 2.86204 R11 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R12 2.64158 0.00001 0.00000 0.00005 0.00005 2.64162 R13 2.79573 -0.00002 0.00000 -0.00003 -0.00003 2.79570 R14 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R15 2.79574 -0.00002 0.00000 -0.00004 -0.00004 2.79570 R16 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R17 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R18 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R19 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R20 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R21 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R22 2.64606 -0.00002 0.00000 -0.00013 -0.00013 2.64594 R23 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R24 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R25 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 A1 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A2 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A3 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A4 1.65388 0.00003 0.00000 0.00039 0.00039 1.65426 A5 2.08282 0.00000 0.00000 -0.00011 -0.00011 2.08271 A6 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A7 1.73081 -0.00001 0.00000 -0.00005 -0.00005 1.73076 A8 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A9 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02653 A10 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A11 2.08816 0.00000 0.00000 0.00007 0.00007 2.08822 A12 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A13 1.65387 0.00003 0.00000 0.00039 0.00039 1.65426 A14 2.08281 0.00000 0.00000 -0.00010 -0.00010 2.08271 A15 2.08809 0.00000 0.00000 0.00004 0.00004 2.08814 A16 1.73084 -0.00001 0.00000 -0.00008 -0.00008 1.73076 A17 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A18 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A19 1.86694 -0.00001 0.00000 -0.00006 -0.00006 1.86688 A20 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A21 1.58770 0.00002 0.00000 0.00077 0.00077 1.58847 A22 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A23 2.20610 0.00000 0.00000 -0.00021 -0.00021 2.20589 A24 2.08140 0.00000 0.00000 -0.00013 -0.00013 2.08127 A25 1.86695 0.00000 0.00000 -0.00007 -0.00007 1.86688 A26 1.73304 0.00000 0.00000 0.00000 0.00000 1.73304 A27 1.58774 0.00002 0.00000 0.00073 0.00073 1.58847 A28 1.87257 -0.00001 0.00000 -0.00005 -0.00005 1.87252 A29 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A30 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A31 1.96960 0.00000 0.00000 -0.00003 -0.00003 1.96957 A32 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A33 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A34 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A35 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A36 1.83985 0.00000 0.00000 0.00001 0.00001 1.83987 A37 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A38 1.85767 0.00001 0.00000 0.00003 0.00003 1.85771 A39 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A40 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A41 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A42 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A43 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A44 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A45 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A46 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A47 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A48 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A49 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 D1 1.18225 -0.00001 0.00000 -0.00015 -0.00015 1.18210 D2 -0.62084 -0.00002 0.00000 -0.00029 -0.00029 -0.62113 D3 2.97010 0.00000 0.00000 0.00004 0.00004 2.97014 D4 -1.70652 -0.00001 0.00000 -0.00045 -0.00045 -1.70696 D5 2.77358 -0.00002 0.00000 -0.00059 -0.00059 2.77299 D6 0.08134 0.00000 0.00000 -0.00026 -0.00026 0.08108 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.89014 0.00000 0.00000 -0.00029 -0.00029 -2.89043 D9 2.89014 0.00000 0.00000 0.00030 0.00030 2.89044 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01538 0.00000 0.00000 0.00007 0.00007 -1.01532 D12 -2.95963 0.00001 0.00000 0.00016 0.00016 -2.95947 D13 1.23142 0.00000 0.00000 0.00014 0.00014 1.23155 D14 1.09227 0.00000 0.00000 0.00004 0.00004 1.09231 D15 -0.85197 0.00001 0.00000 0.00013 0.00013 -0.85184 D16 -2.94411 0.00001 0.00000 0.00011 0.00011 -2.94400 D17 -3.12582 -0.00001 0.00000 -0.00005 -0.00005 -3.12587 D18 1.21312 0.00000 0.00000 0.00004 0.00004 1.21316 D19 -0.87902 -0.00001 0.00000 0.00002 0.00002 -0.87900 D20 0.58756 0.00002 0.00000 0.00027 0.00027 0.58784 D21 -1.50306 0.00002 0.00000 0.00034 0.00034 -1.50273 D22 2.78835 0.00002 0.00000 0.00030 0.00030 2.78864 D23 -1.17147 -0.00001 0.00000 -0.00013 -0.00013 -1.17160 D24 3.02108 -0.00001 0.00000 -0.00006 -0.00006 3.02102 D25 1.02931 -0.00002 0.00000 -0.00010 -0.00010 1.02921 D26 -2.98799 0.00000 0.00000 -0.00002 -0.00002 -2.98801 D27 1.20457 0.00000 0.00000 0.00004 0.00004 1.20461 D28 -0.78721 0.00000 0.00000 0.00000 0.00000 -0.78721 D29 -1.18226 0.00001 0.00000 0.00016 0.00016 -1.18210 D30 0.62085 0.00002 0.00000 0.00028 0.00028 0.62113 D31 -2.97012 0.00000 0.00000 -0.00002 -0.00002 -2.97014 D32 1.70650 0.00001 0.00000 0.00047 0.00047 1.70697 D33 -2.77357 0.00002 0.00000 0.00058 0.00058 -2.77298 D34 -0.08135 0.00000 0.00000 0.00028 0.00028 -0.08107 D35 1.01543 0.00000 0.00000 -0.00014 -0.00014 1.01529 D36 2.95967 -0.00001 0.00000 -0.00022 -0.00022 2.95945 D37 -1.23138 0.00000 0.00000 -0.00020 -0.00020 -1.23158 D38 -1.09222 0.00000 0.00000 -0.00011 -0.00011 -1.09233 D39 0.85202 -0.00001 0.00000 -0.00019 -0.00019 0.85182 D40 2.94416 -0.00001 0.00000 -0.00017 -0.00017 2.94398 D41 3.12587 0.00001 0.00000 -0.00002 -0.00002 3.12585 D42 -1.21308 0.00000 0.00000 -0.00010 -0.00010 -1.21318 D43 0.87906 0.00001 0.00000 -0.00008 -0.00008 0.87898 D44 -0.58760 -0.00002 0.00000 -0.00027 -0.00027 -0.58787 D45 1.50302 -0.00002 0.00000 -0.00033 -0.00033 1.50269 D46 -2.78838 -0.00002 0.00000 -0.00029 -0.00029 -2.78868 D47 1.17145 0.00001 0.00000 0.00012 0.00012 1.17156 D48 -3.02111 0.00001 0.00000 0.00005 0.00005 -3.02106 D49 -1.02933 0.00002 0.00000 0.00009 0.00009 -1.02924 D50 2.98798 0.00000 0.00000 0.00000 0.00000 2.98798 D51 -1.20458 0.00000 0.00000 -0.00007 -0.00007 -1.20465 D52 0.78720 0.00000 0.00000 -0.00003 -0.00003 0.78717 D53 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D54 -1.84615 0.00000 0.00000 0.00009 0.00009 -1.84606 D55 1.82031 0.00002 0.00000 0.00086 0.00086 1.82117 D56 1.84612 0.00000 0.00000 -0.00004 -0.00004 1.84608 D57 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D58 -2.61673 0.00002 0.00000 0.00078 0.00078 -2.61595 D59 -1.82032 -0.00002 0.00000 -0.00084 -0.00084 -1.82116 D60 2.61674 -0.00002 0.00000 -0.00078 -0.00078 2.61596 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 1.86506 -0.00001 0.00000 -0.00008 -0.00008 1.86498 D63 -1.25549 0.00001 0.00000 0.00042 0.00042 -1.25508 D64 -0.07473 0.00000 0.00000 0.00002 0.00002 -0.07471 D65 3.08790 0.00001 0.00000 0.00051 0.00051 3.08841 D66 -2.73576 0.00002 0.00000 0.00078 0.00078 -2.73498 D67 0.42687 0.00003 0.00000 0.00127 0.00127 0.42814 D68 -1.86505 0.00001 0.00000 0.00005 0.00005 -1.86500 D69 1.25551 -0.00001 0.00000 -0.00044 -0.00044 1.25506 D70 0.07474 0.00000 0.00000 -0.00004 -0.00004 0.07470 D71 -3.08789 -0.00001 0.00000 -0.00054 -0.00054 -3.08843 D72 2.73575 -0.00002 0.00000 -0.00077 -0.00077 2.73498 D73 -0.42688 -0.00003 0.00000 -0.00127 -0.00127 -0.42815 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.06245 0.00001 0.00000 -0.00001 -0.00001 2.06244 D76 -2.19261 0.00000 0.00000 -0.00001 -0.00001 -2.19262 D77 -2.06240 -0.00001 0.00000 0.00001 0.00001 -2.06239 D78 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D79 2.02816 0.00000 0.00000 -0.00001 -0.00001 2.02815 D80 2.19266 0.00000 0.00000 0.00001 0.00001 2.19267 D81 -2.02810 0.00000 0.00000 0.00000 0.00000 -2.02810 D82 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D83 0.12279 0.00001 0.00000 -0.00005 -0.00005 0.12275 D84 -3.03758 -0.00001 0.00000 -0.00049 -0.00049 -3.03806 D85 -0.12280 -0.00001 0.00000 0.00006 0.00006 -0.12274 D86 3.03757 0.00001 0.00000 0.00050 0.00050 3.03807 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002014 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.530270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357314 0.701388 -0.617329 2 6 0 -1.404474 1.367182 0.147384 3 6 0 -2.357154 -0.702068 -0.617078 4 6 0 -1.404170 -1.367369 0.147884 5 6 0 0.371281 0.698822 -1.135853 6 6 0 0.371449 -0.699065 -1.135589 7 6 0 -0.976580 -0.778999 1.476335 8 6 0 -0.976736 0.779392 1.476044 9 6 0 1.478714 1.138747 -0.259071 10 6 0 1.478978 -1.138393 -0.258631 11 8 0 2.051328 0.000356 0.321149 12 8 0 1.880165 -2.242385 -0.002892 13 8 0 1.879645 2.242931 -0.003761 14 1 0 -2.924411 1.239214 -1.373790 15 1 0 -1.282729 2.442278 0.038233 16 1 0 -2.924125 -1.240295 -1.373346 17 1 0 -1.282177 -2.442476 0.039120 18 1 0 0.052355 1.339420 -1.944915 19 1 0 0.052680 -1.340047 -1.944409 20 1 0 -1.696604 -1.140274 2.222320 21 1 0 -0.008969 -1.182907 1.786812 22 1 0 -1.696810 1.140801 2.221915 23 1 0 -0.009198 1.183609 1.786346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391393 0.000000 3 C 1.403457 2.402873 0.000000 4 C 2.402872 2.734551 1.391391 0.000000 5 C 2.777428 2.290569 3.110623 3.011536 0.000000 6 C 3.110629 3.011528 2.777434 2.290580 1.397887 7 C 2.912285 2.560332 2.508840 1.514528 3.290017 8 C 2.508844 1.514528 2.912291 2.560331 2.940348 9 C 3.877467 2.920644 4.269737 3.841516 1.479422 10 C 4.269731 3.841491 3.877470 2.920655 2.317730 11 O 4.561614 3.720346 4.561621 3.720371 2.330938 12 O 5.196111 4.882664 4.550238 3.402240 3.494429 13 O 4.550235 3.402237 5.196118 4.882694 2.437430 14 H 1.087698 2.154195 2.159391 3.379482 3.348167 15 H 2.148300 1.087459 3.386848 3.813159 2.674671 16 H 2.159391 3.379482 1.087698 2.154194 3.830963 17 H 3.386847 3.813158 2.148299 1.087459 3.739283 18 H 2.824194 2.549674 3.425866 3.718599 1.080121 19 H 3.425883 3.718600 2.824203 2.549675 2.216361 20 H 3.448458 3.267726 2.947970 2.107220 4.351522 21 H 3.852946 3.337381 3.394682 2.160254 3.496779 22 H 2.947992 2.107222 3.448492 3.267746 3.968243 23 H 3.394679 2.160253 3.852937 3.337363 2.986475 6 7 8 9 10 6 C 0.000000 7 C 2.940360 0.000000 8 C 3.289995 1.558391 0.000000 9 C 2.317730 3.566210 3.028035 0.000000 10 C 1.479421 3.028042 3.566165 2.277140 0.000000 11 O 2.330938 3.333178 3.333144 1.400170 1.400172 12 O 2.437430 3.534204 4.413646 3.414505 1.202144 13 O 3.494428 4.413702 3.534215 1.202144 3.414505 14 H 3.830973 3.998805 3.482302 4.543149 5.127029 15 H 3.739278 3.540974 2.219488 3.068086 4.531707 16 H 3.348174 3.482300 3.998811 5.127031 4.543159 17 H 2.674678 2.219489 3.540972 4.531732 3.068105 18 H 2.216360 4.153475 3.616023 2.217395 3.319393 19 H 1.080120 3.616025 4.153459 3.319391 2.217394 20 H 3.968257 1.097929 2.181801 4.629674 4.029819 21 H 2.986512 1.093530 2.209924 3.433499 2.529785 22 H 4.351510 2.181801 1.097928 4.029795 4.629630 23 H 3.496721 2.209924 1.093530 2.529748 3.433409 11 12 13 14 15 11 O 0.000000 12 O 2.272485 0.000000 13 O 2.272484 4.485316 0.000000 14 H 5.400515 6.089732 5.095427 0.000000 15 H 4.142338 5.652580 3.168929 2.477154 0.000000 16 H 5.400525 5.095442 6.089732 2.479509 4.271778 17 H 4.142370 3.168945 5.652610 4.271778 4.884755 18 H 3.305153 4.465610 2.814853 3.032715 2.632797 19 H 3.305152 2.814854 4.465607 3.980108 4.474391 20 H 4.354593 4.354250 5.402875 4.483467 4.216184 21 H 2.791614 2.809691 4.302253 4.935167 4.221607 22 H 4.354546 5.402820 4.354234 3.800761 2.575611 23 H 2.791533 4.302150 2.809693 4.299770 2.502405 16 17 18 19 20 16 H 0.000000 17 H 2.477154 0.000000 18 H 3.980082 4.474384 0.000000 19 H 3.032727 2.632789 2.679467 0.000000 20 H 3.800741 2.575625 5.154957 4.523442 0.000000 21 H 4.299771 2.502399 4.504629 3.735037 1.743443 22 H 4.483506 4.216206 4.523439 5.154956 2.281075 23 H 4.935157 4.221584 3.735020 4.504575 2.904796 21 22 23 21 H 0.000000 22 H 2.904779 0.000000 23 H 2.366516 1.743442 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 -2.332856 0.701766 -0.701424 2 6 0 -1.410470 1.367287 0.099988 3 6 0 -2.332876 -0.701691 -0.701447 4 6 0 -1.410518 -1.367264 0.099951 5 6 0 0.413879 0.698949 -1.113181 6 6 0 0.413867 -0.698939 -1.113191 7 6 0 -1.034971 -0.779209 1.444179 8 6 0 -1.034926 0.779182 1.444195 9 6 0 1.486344 1.138559 -0.193805 10 6 0 1.486314 -1.138582 -0.193812 11 8 0 2.035765 -0.000020 0.408069 12 8 0 1.877091 -2.242675 0.077152 13 8 0 1.877151 2.242641 0.077162 14 1 0 -2.869965 1.239812 -1.479309 15 1 0 -1.284432 2.442389 -0.004119 16 1 0 -2.869999 -1.239696 -1.479352 17 1 0 -1.284509 -2.442366 -0.004190 18 1 0 0.126814 1.339746 -1.933933 19 1 0 0.126794 -1.339721 -1.933951 20 1 0 -1.783573 -1.140536 2.161455 21 1 0 -0.080249 -1.183303 1.792061 22 1 0 -1.783486 1.140539 2.161499 23 1 0 -0.080171 1.183213 1.792061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576463 0.6606271 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 814.1686770967 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= 7.72D-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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000009 0.000011 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) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000002985 -0.000007471 -0.000006005 2 6 -0.000006630 -0.000001098 0.000003690 3 6 -0.000003428 0.000007874 -0.000005927 4 6 -0.000006090 0.000000663 0.000003615 5 6 0.000008383 0.000008294 -0.000001024 6 6 0.000007810 -0.000008236 -0.000000583 7 6 -0.000000439 -0.000000196 -0.000000027 8 6 -0.000000298 0.000000218 0.000000164 9 6 -0.000008042 0.000011794 0.000004498 10 6 -0.000007254 -0.000011822 0.000004779 11 8 0.000014966 -0.000000234 -0.000008709 12 8 -0.000001448 0.000005828 0.000009340 13 8 -0.000001342 -0.000005625 0.000009401 14 1 -0.000002007 0.000001596 -0.000000742 15 1 0.000005253 0.000001232 -0.000001213 16 1 -0.000002004 -0.000001550 -0.000000759 17 1 0.000005182 -0.000001275 -0.000001027 18 1 0.000006146 -0.000004747 -0.000002599 19 1 0.000005911 0.000004732 -0.000002669 20 1 -0.000001977 -0.000000958 0.000000783 21 1 -0.000003654 0.000003397 -0.000003008 22 1 -0.000002218 0.000000940 0.000000696 23 1 -0.000003834 -0.000003355 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014966 RMS 0.000005188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008058 RMS 0.000002911 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03055 0.00106 0.00215 0.00514 0.01015 Eigenvalues --- 0.01415 0.01458 0.01463 0.01675 0.01774 Eigenvalues --- 0.02084 0.02356 0.02895 0.03439 0.03474 Eigenvalues --- 0.03619 0.03914 0.03995 0.04115 0.04322 Eigenvalues --- 0.04448 0.04704 0.05173 0.05318 0.06523 Eigenvalues --- 0.07324 0.07616 0.07841 0.08387 0.09029 Eigenvalues --- 0.10577 0.10893 0.11823 0.11916 0.12729 Eigenvalues --- 0.12885 0.14977 0.17878 0.18339 0.22871 Eigenvalues --- 0.24104 0.26477 0.26799 0.27266 0.27727 Eigenvalues --- 0.28040 0.29029 0.29337 0.29414 0.31238 Eigenvalues --- 0.31844 0.32918 0.32969 0.33393 0.33424 Eigenvalues --- 0.34711 0.34902 0.35229 0.40125 0.41284 Eigenvalues --- 0.44502 0.80620 0.82198 Eigenvectors required to have negative eigenvalues: R9 R4 D30 D2 D60 1 0.56446 0.56286 -0.13907 0.13877 0.13874 D58 D20 D44 D33 D5 1 -0.13854 -0.13267 0.13254 -0.12726 0.12717 RFO step: Lambda0=9.217836581D-10 Lambda=-3.19299024D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011027 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.32855 0.00001 0.00000 0.00004 0.00004 4.32859 R5 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R8 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R9 4.32857 0.00001 0.00000 0.00000 0.00000 4.32857 R10 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R11 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R12 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R13 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R14 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R15 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R18 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R19 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R20 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R21 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R22 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R23 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R24 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R25 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A4 1.65426 0.00001 0.00000 0.00009 0.00009 1.65435 A5 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A6 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A7 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A8 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A9 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A10 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A11 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A12 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A13 1.65426 0.00001 0.00000 0.00010 0.00010 1.65436 A14 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A15 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A16 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A17 1.71676 0.00000 0.00000 -0.00005 -0.00005 1.71670 A18 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A19 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86686 A20 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A21 1.58847 0.00000 0.00000 0.00010 0.00010 1.58858 A22 1.87251 0.00000 0.00000 0.00001 0.00001 1.87253 A23 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A24 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A25 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A26 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73303 A27 1.58847 0.00000 0.00000 0.00011 0.00011 1.58858 A28 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A29 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A30 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A31 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A32 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A33 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A34 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A35 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A36 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A37 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A38 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A39 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A40 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A41 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A42 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A43 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A44 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A45 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A46 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A47 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A48 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12040 A49 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 D1 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D2 -0.62113 0.00000 0.00000 -0.00005 -0.00005 -0.62118 D3 2.97014 0.00000 0.00000 -0.00005 -0.00005 2.97009 D4 -1.70696 0.00000 0.00000 -0.00015 -0.00015 -1.70711 D5 2.77299 0.00000 0.00000 -0.00015 -0.00015 2.77284 D6 0.08108 0.00000 0.00000 -0.00016 -0.00016 0.08092 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.89043 0.00000 0.00000 -0.00010 -0.00010 -2.89054 D9 2.89044 0.00000 0.00000 0.00009 0.00009 2.89054 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01532 0.00000 0.00000 0.00002 0.00002 -1.01529 D12 -2.95947 0.00000 0.00000 0.00002 0.00002 -2.95945 D13 1.23155 0.00000 0.00000 -0.00001 -0.00001 1.23155 D14 1.09231 0.00000 0.00000 0.00002 0.00002 1.09234 D15 -0.85184 0.00000 0.00000 0.00002 0.00002 -0.85182 D16 -2.94400 0.00000 0.00000 0.00000 0.00000 -2.94401 D17 -3.12587 0.00000 0.00000 -0.00001 -0.00001 -3.12589 D18 1.21316 0.00000 0.00000 -0.00001 -0.00001 1.21314 D19 -0.87900 0.00000 0.00000 -0.00004 -0.00004 -0.87905 D20 0.58784 0.00000 0.00000 0.00006 0.00006 0.58789 D21 -1.50273 0.00000 0.00000 0.00003 0.00003 -1.50270 D22 2.78864 0.00000 0.00000 0.00002 0.00002 2.78866 D23 -1.17160 0.00000 0.00000 -0.00002 -0.00002 -1.17162 D24 3.02102 0.00000 0.00000 -0.00005 -0.00005 3.02097 D25 1.02921 -0.00001 0.00000 -0.00006 -0.00006 1.02915 D26 -2.98801 0.00000 0.00000 0.00007 0.00007 -2.98794 D27 1.20461 0.00000 0.00000 0.00004 0.00004 1.20465 D28 -0.78721 0.00000 0.00000 0.00003 0.00003 -0.78718 D29 -1.18210 0.00000 0.00000 0.00004 0.00004 -1.18206 D30 0.62113 0.00000 0.00000 0.00005 0.00005 0.62118 D31 -2.97014 0.00000 0.00000 0.00004 0.00004 -2.97010 D32 1.70697 0.00000 0.00000 0.00014 0.00014 1.70711 D33 -2.77298 0.00000 0.00000 0.00015 0.00015 -2.77283 D34 -0.08107 0.00000 0.00000 0.00014 0.00014 -0.08093 D35 1.01529 0.00000 0.00000 -0.00003 -0.00003 1.01527 D36 2.95945 0.00000 0.00000 -0.00003 -0.00003 2.95943 D37 -1.23158 0.00000 0.00000 0.00000 0.00000 -1.23157 D38 -1.09233 0.00000 0.00000 -0.00003 -0.00003 -1.09236 D39 0.85182 0.00000 0.00000 -0.00003 -0.00003 0.85179 D40 2.94398 0.00000 0.00000 0.00000 0.00000 2.94398 D41 3.12585 0.00000 0.00000 0.00001 0.00001 3.12586 D42 -1.21318 0.00000 0.00000 0.00001 0.00001 -1.21317 D43 0.87898 0.00000 0.00000 0.00004 0.00004 0.87902 D44 -0.58787 0.00000 0.00000 -0.00004 -0.00004 -0.58791 D45 1.50269 0.00000 0.00000 -0.00001 -0.00001 1.50268 D46 -2.78868 0.00000 0.00000 0.00000 0.00000 -2.78868 D47 1.17156 0.00000 0.00000 0.00005 0.00005 1.17161 D48 -3.02106 0.00000 0.00000 0.00008 0.00008 -3.02098 D49 -1.02924 0.00001 0.00000 0.00009 0.00009 -1.02915 D50 2.98798 0.00000 0.00000 -0.00004 -0.00004 2.98794 D51 -1.20465 0.00000 0.00000 -0.00001 -0.00001 -1.20466 D52 0.78717 0.00000 0.00000 0.00000 0.00000 0.78717 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.84606 0.00000 0.00000 0.00001 0.00001 -1.84604 D55 1.82117 0.00000 0.00000 0.00011 0.00011 1.82128 D56 1.84608 0.00000 0.00000 -0.00002 -0.00002 1.84606 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.61595 0.00000 0.00000 0.00009 0.00009 -2.61586 D59 -1.82116 0.00000 0.00000 -0.00010 -0.00010 -1.82125 D60 2.61596 0.00000 0.00000 -0.00008 -0.00008 2.61588 D61 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D62 1.86498 0.00000 0.00000 0.00025 0.00025 1.86523 D63 -1.25508 0.00000 0.00000 0.00027 0.00027 -1.25481 D64 -0.07471 0.00000 0.00000 0.00027 0.00027 -0.07444 D65 3.08841 0.00000 0.00000 0.00029 0.00029 3.08870 D66 -2.73498 0.00000 0.00000 0.00036 0.00036 -2.73462 D67 0.42814 0.00000 0.00000 0.00038 0.00038 0.42852 D68 -1.86500 0.00000 0.00000 -0.00025 -0.00025 -1.86524 D69 1.25506 0.00000 0.00000 -0.00026 -0.00026 1.25480 D70 0.07470 0.00000 0.00000 -0.00026 -0.00026 0.07444 D71 -3.08843 0.00000 0.00000 -0.00027 -0.00027 -3.08870 D72 2.73498 0.00000 0.00000 -0.00037 -0.00037 2.73460 D73 -0.42815 0.00000 0.00000 -0.00039 -0.00039 -0.42854 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.06244 0.00000 0.00000 0.00002 0.00002 2.06246 D76 -2.19262 0.00000 0.00000 0.00002 0.00002 -2.19260 D77 -2.06239 0.00000 0.00000 -0.00005 -0.00005 -2.06244 D78 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D79 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 D80 2.19267 0.00000 0.00000 -0.00005 -0.00005 2.19262 D81 -2.02810 0.00000 0.00000 -0.00002 -0.00002 -2.02812 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D83 0.12275 -0.00001 0.00000 -0.00044 -0.00044 0.12231 D84 -3.03806 0.00000 0.00000 -0.00045 -0.00045 -3.03851 D85 -0.12274 0.00001 0.00000 0.00043 0.00043 -0.12231 D86 3.03807 0.00000 0.00000 0.00044 0.00044 3.03851 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.550401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,6) 2.2906 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0875 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4794 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0801 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4794 -DE/DX = 0.0 ! ! R16 R(6,19) 1.0801 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5584 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0979 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0935 -DE/DX = 0.0 ! ! R20 R(8,22) 1.0979 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0935 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4002 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2021 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4002 -DE/DX = 0.0 ! ! R25 R(10,12) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1768 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.6464 -DE/DX = 0.0 ! ! A4 A(1,2,5) 94.7824 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.3308 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.6414 -DE/DX = 0.0 ! ! A7 A(5,2,8) 99.1653 -DE/DX = 0.0 ! ! A8 A(5,2,15) 98.3632 -DE/DX = 0.0 ! ! A9 A(8,2,15) 116.1119 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.5765 -DE/DX = 0.0 ! ! A11 A(1,3,16) 119.6465 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.1768 -DE/DX = 0.0 ! ! A13 A(3,4,6) 94.7823 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.3306 -DE/DX = 0.0 ! ! A15 A(3,4,17) 119.6415 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.1654 -DE/DX = 0.0 ! ! A17 A(6,4,17) 98.3631 -DE/DX = 0.0 ! ! A18 A(7,4,17) 116.1121 -DE/DX = 0.0 ! ! A19 A(2,5,6) 106.9643 -DE/DX = 0.0 ! ! A20 A(2,5,9) 99.2958 -DE/DX = 0.0 ! ! A21 A(2,5,18) 91.0129 -DE/DX = 0.0 ! ! A22 A(6,5,9) 107.2871 -DE/DX = 0.0 ! ! A23 A(6,5,18) 126.3885 -DE/DX = 0.0 ! ! A24 A(9,5,18) 119.248 -DE/DX = 0.0 ! ! A25 A(4,6,5) 106.9642 -DE/DX = 0.0 ! ! A26 A(4,6,10) 99.2959 -DE/DX = 0.0 ! ! A27 A(4,6,19) 91.0124 -DE/DX = 0.0 ! ! A28 A(5,6,10) 107.2872 -DE/DX = 0.0 ! ! A29 A(5,6,19) 126.3886 -DE/DX = 0.0 ! ! A30 A(10,6,19) 119.248 -DE/DX = 0.0 ! ! A31 A(4,7,8) 112.8483 -DE/DX = 0.0 ! ! A32 A(4,7,20) 106.4387 -DE/DX = 0.0 ! ! A33 A(4,7,21) 110.8158 -DE/DX = 0.0 ! ! A34 A(8,7,20) 109.2149 -DE/DX = 0.0 ! ! A35 A(8,7,21) 111.6849 -DE/DX = 0.0 ! ! A36 A(20,7,21) 105.4167 -DE/DX = 0.0 ! ! A37 A(2,8,7) 112.8483 -DE/DX = 0.0 ! ! A38 A(2,8,22) 106.4389 -DE/DX = 0.0 ! ! A39 A(2,8,23) 110.8156 -DE/DX = 0.0 ! ! A40 A(7,8,22) 109.2149 -DE/DX = 0.0 ! ! A41 A(7,8,23) 111.6849 -DE/DX = 0.0 ! ! A42 A(22,8,23) 105.4166 -DE/DX = 0.0 ! ! A43 A(5,9,11) 108.0565 -DE/DX = 0.0 ! ! A44 A(5,9,13) 130.44 -DE/DX = 0.0 ! ! A45 A(11,9,13) 121.4923 -DE/DX = 0.0 ! ! A46 A(6,10,11) 108.0565 -DE/DX = 0.0 ! ! A47 A(6,10,12) 130.4401 -DE/DX = 0.0 ! ! A48 A(11,10,12) 121.4922 -DE/DX = 0.0 ! ! A49 A(9,11,10) 108.8127 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 67.7294 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.5884 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 170.1765 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -97.8018 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 158.8805 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 4.6453 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -165.6095 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 165.6103 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -58.1733 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -169.5652 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 70.5629 -DE/DX = 0.0 ! ! D14 D(8,2,5,6) 62.585 -DE/DX = 0.0 ! ! D15 D(8,2,5,9) -48.8069 -DE/DX = 0.0 ! ! D16 D(8,2,5,18) -168.6788 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) -179.0994 -DE/DX = 0.0 ! ! D18 D(15,2,5,9) 69.5087 -DE/DX = 0.0 ! ! D19 D(15,2,5,18) -50.3632 -DE/DX = 0.0 ! ! D20 D(1,2,8,7) 33.6806 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) -86.0999 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) 159.7774 -DE/DX = 0.0 ! ! D23 D(5,2,8,7) -67.1277 -DE/DX = 0.0 ! ! D24 D(5,2,8,22) 173.0919 -DE/DX = 0.0 ! ! D25 D(5,2,8,23) 58.9692 -DE/DX = 0.0 ! ! D26 D(15,2,8,7) -171.2006 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) 69.019 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) -45.1038 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) -67.7296 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) 35.5882 -DE/DX = 0.0 ! ! D31 D(1,3,4,17) -170.1765 -DE/DX = 0.0 ! ! D32 D(16,3,4,6) 97.802 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) -158.8802 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) -4.6449 -DE/DX = 0.0 ! ! D35 D(3,4,6,5) 58.1721 -DE/DX = 0.0 ! ! D36 D(3,4,6,10) 169.564 -DE/DX = 0.0 ! ! D37 D(3,4,6,19) -70.5641 -DE/DX = 0.0 ! ! D38 D(7,4,6,5) -62.586 -DE/DX = 0.0 ! ! D39 D(7,4,6,10) 48.8059 -DE/DX = 0.0 ! ! D40 D(7,4,6,19) 168.6778 -DE/DX = 0.0 ! ! D41 D(17,4,6,5) 179.0982 -DE/DX = 0.0 ! ! D42 D(17,4,6,10) -69.5099 -DE/DX = 0.0 ! ! D43 D(17,4,6,19) 50.362 -DE/DX = 0.0 ! ! D44 D(3,4,7,8) -33.6825 -DE/DX = 0.0 ! ! D45 D(3,4,7,20) 86.0978 -DE/DX = 0.0 ! ! D46 D(3,4,7,21) -159.7794 -DE/DX = 0.0 ! ! D47 D(6,4,7,8) 67.1257 -DE/DX = 0.0 ! ! D48 D(6,4,7,20) -173.0941 -DE/DX = 0.0 ! ! D49 D(6,4,7,21) -58.9713 -DE/DX = 0.0 ! ! D50 D(17,4,7,8) 171.1986 -DE/DX = 0.0 ! ! D51 D(17,4,7,20) -69.0211 -DE/DX = 0.0 ! ! D52 D(17,4,7,21) 45.1017 -DE/DX = 0.0 ! ! D53 D(2,5,6,4) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,5,6,10) -105.7712 -DE/DX = 0.0 ! ! D55 D(2,5,6,19) 104.3454 -DE/DX = 0.0 ! ! D56 D(9,5,6,4) 105.7725 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 0.0006 -DE/DX = 0.0 ! ! D58 D(9,5,6,19) -149.8829 -DE/DX = 0.0 ! ! D59 D(18,5,6,4) -104.3445 -DE/DX = 0.0 ! ! D60 D(18,5,6,10) 149.8836 -DE/DX = 0.0 ! ! D61 D(18,5,6,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,5,9,11) 106.8555 -DE/DX = 0.0 ! ! D63 D(2,5,9,13) -71.9107 -DE/DX = 0.0 ! ! D64 D(6,5,9,11) -4.2807 -DE/DX = 0.0 ! ! D65 D(6,5,9,13) 176.9531 -DE/DX = 0.0 ! ! D66 D(18,5,9,11) -156.7031 -DE/DX = 0.0 ! ! D67 D(18,5,9,13) 24.5307 -DE/DX = 0.0 ! ! D68 D(4,6,10,11) -106.8565 -DE/DX = 0.0 ! ! D69 D(4,6,10,12) 71.9099 -DE/DX = 0.0 ! ! D70 D(5,6,10,11) 4.2797 -DE/DX = 0.0 ! ! D71 D(5,6,10,12) -176.9539 -DE/DX = 0.0 ! ! D72 D(19,6,10,11) 156.7026 -DE/DX = 0.0 ! ! D73 D(19,6,10,12) -24.5311 -DE/DX = 0.0 ! ! D74 D(4,7,8,2) 0.0013 -DE/DX = 0.0 ! ! D75 D(4,7,8,22) 118.1694 -DE/DX = 0.0 ! ! D76 D(4,7,8,23) -125.6278 -DE/DX = 0.0 ! ! D77 D(20,7,8,2) -118.1664 -DE/DX = 0.0 ! ! D78 D(20,7,8,22) 0.0016 -DE/DX = 0.0 ! ! D79 D(20,7,8,23) 116.2044 -DE/DX = 0.0 ! ! D80 D(21,7,8,2) 125.6307 -DE/DX = 0.0 ! ! D81 D(21,7,8,22) -116.2013 -DE/DX = 0.0 ! ! D82 D(21,7,8,23) 0.0015 -DE/DX = 0.0 ! ! D83 D(5,9,11,10) 7.033 -DE/DX = 0.0 ! ! D84 D(13,9,11,10) -174.0682 -DE/DX = 0.0 ! ! D85 D(6,10,11,9) -7.0326 -DE/DX = 0.0 ! ! D86 D(12,10,11,9) 174.0684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357314 0.701388 -0.617329 2 6 0 -1.404474 1.367182 0.147384 3 6 0 -2.357154 -0.702068 -0.617078 4 6 0 -1.404170 -1.367369 0.147884 5 6 0 0.371281 0.698822 -1.135853 6 6 0 0.371449 -0.699065 -1.135589 7 6 0 -0.976580 -0.778999 1.476335 8 6 0 -0.976736 0.779392 1.476044 9 6 0 1.478714 1.138747 -0.259071 10 6 0 1.478978 -1.138393 -0.258631 11 8 0 2.051328 0.000356 0.321149 12 8 0 1.880165 -2.242385 -0.002892 13 8 0 1.879645 2.242931 -0.003761 14 1 0 -2.924411 1.239214 -1.373790 15 1 0 -1.282729 2.442278 0.038233 16 1 0 -2.924125 -1.240295 -1.373346 17 1 0 -1.282177 -2.442476 0.039120 18 1 0 0.052355 1.339420 -1.944915 19 1 0 0.052680 -1.340047 -1.944409 20 1 0 -1.696604 -1.140274 2.222320 21 1 0 -0.008969 -1.182907 1.786812 22 1 0 -1.696810 1.140801 2.221915 23 1 0 -0.009198 1.183609 1.786346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391393 0.000000 3 C 1.403457 2.402873 0.000000 4 C 2.402872 2.734551 1.391391 0.000000 5 C 2.777428 2.290569 3.110623 3.011536 0.000000 6 C 3.110629 3.011528 2.777434 2.290580 1.397887 7 C 2.912285 2.560332 2.508840 1.514528 3.290017 8 C 2.508844 1.514528 2.912291 2.560331 2.940348 9 C 3.877467 2.920644 4.269737 3.841516 1.479422 10 C 4.269731 3.841491 3.877470 2.920655 2.317730 11 O 4.561614 3.720346 4.561621 3.720371 2.330938 12 O 5.196111 4.882664 4.550238 3.402240 3.494429 13 O 4.550235 3.402237 5.196118 4.882694 2.437430 14 H 1.087698 2.154195 2.159391 3.379482 3.348167 15 H 2.148300 1.087459 3.386848 3.813159 2.674671 16 H 2.159391 3.379482 1.087698 2.154194 3.830963 17 H 3.386847 3.813158 2.148299 1.087459 3.739283 18 H 2.824194 2.549674 3.425866 3.718599 1.080121 19 H 3.425883 3.718600 2.824203 2.549675 2.216361 20 H 3.448458 3.267726 2.947970 2.107220 4.351522 21 H 3.852946 3.337381 3.394682 2.160254 3.496779 22 H 2.947992 2.107222 3.448492 3.267746 3.968243 23 H 3.394679 2.160253 3.852937 3.337363 2.986475 6 7 8 9 10 6 C 0.000000 7 C 2.940360 0.000000 8 C 3.289995 1.558391 0.000000 9 C 2.317730 3.566210 3.028035 0.000000 10 C 1.479421 3.028042 3.566165 2.277140 0.000000 11 O 2.330938 3.333178 3.333144 1.400170 1.400172 12 O 2.437430 3.534204 4.413646 3.414505 1.202144 13 O 3.494428 4.413702 3.534215 1.202144 3.414505 14 H 3.830973 3.998805 3.482302 4.543149 5.127029 15 H 3.739278 3.540974 2.219488 3.068086 4.531707 16 H 3.348174 3.482300 3.998811 5.127031 4.543159 17 H 2.674678 2.219489 3.540972 4.531732 3.068105 18 H 2.216360 4.153475 3.616023 2.217395 3.319393 19 H 1.080120 3.616025 4.153459 3.319391 2.217394 20 H 3.968257 1.097929 2.181801 4.629674 4.029819 21 H 2.986512 1.093530 2.209924 3.433499 2.529785 22 H 4.351510 2.181801 1.097928 4.029795 4.629630 23 H 3.496721 2.209924 1.093530 2.529748 3.433409 11 12 13 14 15 11 O 0.000000 12 O 2.272485 0.000000 13 O 2.272484 4.485316 0.000000 14 H 5.400515 6.089732 5.095427 0.000000 15 H 4.142338 5.652580 3.168929 2.477154 0.000000 16 H 5.400525 5.095442 6.089732 2.479509 4.271778 17 H 4.142370 3.168945 5.652610 4.271778 4.884755 18 H 3.305153 4.465610 2.814853 3.032715 2.632797 19 H 3.305152 2.814854 4.465607 3.980108 4.474391 20 H 4.354593 4.354250 5.402875 4.483467 4.216184 21 H 2.791614 2.809691 4.302253 4.935167 4.221607 22 H 4.354546 5.402820 4.354234 3.800761 2.575611 23 H 2.791533 4.302150 2.809693 4.299770 2.502405 16 17 18 19 20 16 H 0.000000 17 H 2.477154 0.000000 18 H 3.980082 4.474384 0.000000 19 H 3.032727 2.632789 2.679467 0.000000 20 H 3.800741 2.575625 5.154957 4.523442 0.000000 21 H 4.299771 2.502399 4.504629 3.735037 1.743443 22 H 4.483506 4.216206 4.523439 5.154956 2.281075 23 H 4.935157 4.221584 3.735020 4.504575 2.904796 21 22 23 21 H 0.000000 22 H 2.904779 0.000000 23 H 2.366516 1.743442 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 -2.332856 0.701766 -0.701424 2 6 0 -1.410470 1.367287 0.099988 3 6 0 -2.332876 -0.701691 -0.701447 4 6 0 -1.410518 -1.367264 0.099951 5 6 0 0.413879 0.698949 -1.113181 6 6 0 0.413867 -0.698939 -1.113191 7 6 0 -1.034971 -0.779209 1.444179 8 6 0 -1.034926 0.779182 1.444195 9 6 0 1.486344 1.138559 -0.193805 10 6 0 1.486314 -1.138582 -0.193812 11 8 0 2.035765 -0.000020 0.408069 12 8 0 1.877091 -2.242675 0.077152 13 8 0 1.877151 2.242641 0.077162 14 1 0 -2.869965 1.239812 -1.479309 15 1 0 -1.284432 2.442389 -0.004119 16 1 0 -2.869999 -1.239696 -1.479352 17 1 0 -1.284509 -2.442366 -0.004190 18 1 0 0.126814 1.339746 -1.933933 19 1 0 0.126794 -1.339721 -1.933951 20 1 0 -1.783573 -1.140536 2.161455 21 1 0 -0.080249 -1.183303 1.792061 22 1 0 -1.783486 1.140539 2.161499 23 1 0 -0.080171 1.183213 1.792061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576463 0.6606271 ********************************************************************** 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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899072 0.538865 0.514810 -0.039101 -0.010274 -0.028570 2 C 0.538865 4.979782 -0.039100 -0.022523 0.099024 -0.016543 3 C 0.514810 -0.039100 4.899073 0.538864 -0.028570 -0.010273 4 C -0.039101 -0.022523 0.538864 4.979781 -0.016542 0.099023 5 C -0.010274 0.099024 -0.028570 -0.016542 5.385468 0.356868 6 C -0.028570 -0.016543 -0.010273 0.099023 0.356868 5.385465 7 C -0.029367 -0.033532 -0.031818 0.381305 -0.009482 -0.004649 8 C -0.031818 0.381304 -0.029368 -0.033532 -0.004649 -0.009482 9 C 0.000629 -0.001985 0.000411 -0.000146 0.327333 -0.029127 10 C 0.000411 -0.000146 0.000629 -0.001985 -0.029128 0.327335 11 O -0.000002 -0.001347 -0.000002 -0.001347 -0.098224 -0.098225 12 O 0.000003 0.000013 0.000156 -0.000623 0.003832 -0.074053 13 O 0.000156 -0.000623 0.000003 0.000013 -0.074053 0.003832 14 H 0.370493 -0.048888 -0.047984 0.005577 0.000789 -0.000162 15 H -0.039222 0.364986 0.006560 0.000205 -0.011801 0.001322 16 H -0.047984 0.005577 0.370493 -0.048888 -0.000162 0.000789 17 H 0.006560 0.000205 -0.039222 0.364986 0.001322 -0.011800 18 H -0.004738 -0.010208 -0.000017 0.000915 0.365869 -0.031302 19 H -0.000017 0.000915 -0.004738 -0.010208 -0.031302 0.365869 20 H 0.001710 0.001985 -0.006106 -0.038409 0.000118 0.001864 21 H 0.000809 0.001458 0.003525 -0.031108 0.000913 -0.008216 22 H -0.006105 -0.038408 0.001709 0.001986 0.001864 0.000118 23 H 0.003525 -0.031109 0.000809 0.001458 -0.008217 0.000913 7 8 9 10 11 12 1 C -0.029367 -0.031818 0.000629 0.000411 -0.000002 0.000003 2 C -0.033532 0.381304 -0.001985 -0.000146 -0.001347 0.000013 3 C -0.031818 -0.029368 0.000411 0.000629 -0.000002 0.000156 4 C 0.381305 -0.033532 -0.000146 -0.001985 -0.001347 -0.000623 5 C -0.009482 -0.004649 0.327333 -0.029128 -0.098224 0.003832 6 C -0.004649 -0.009482 -0.029127 0.327335 -0.098225 -0.074053 7 C 5.081259 0.321512 0.000600 -0.004081 0.001221 -0.003707 8 C 0.321512 5.081263 -0.004081 0.000600 0.001221 0.000024 9 C 0.000600 -0.004081 4.324128 -0.024533 0.209086 -0.000008 10 C -0.004081 0.000600 -0.024533 4.324124 0.209089 0.590953 11 O 0.001221 0.001221 0.209086 0.209089 8.376180 -0.063851 12 O -0.003707 0.000024 -0.000008 0.590953 -0.063851 7.998493 13 O 0.000024 -0.003707 0.590955 -0.000008 -0.063851 -0.000030 14 H -0.000144 0.005151 -0.000021 0.000006 0.000000 0.000000 15 H 0.004806 -0.045513 -0.000329 -0.000007 0.000042 0.000000 16 H 0.005151 -0.000144 0.000006 -0.000021 0.000000 -0.000001 17 H -0.045513 0.004806 -0.000007 -0.000329 0.000042 0.002158 18 H 0.000096 0.000908 -0.029702 0.004091 0.002657 -0.000034 19 H 0.000908 0.000096 0.004091 -0.029702 0.002657 0.000190 20 H 0.376816 -0.032830 -0.000058 0.000185 0.000040 -0.000021 21 H 0.360087 -0.026268 -0.000192 0.007960 -0.000003 0.004245 22 H -0.032829 0.376815 0.000185 -0.000058 0.000040 -0.000001 23 H -0.026268 0.360087 0.007960 -0.000192 -0.000002 -0.000014 13 14 15 16 17 18 1 C 0.000156 0.370493 -0.039222 -0.047984 0.006560 -0.004738 2 C -0.000623 -0.048888 0.364986 0.005577 0.000205 -0.010208 3 C 0.000003 -0.047984 0.006560 0.370493 -0.039222 -0.000017 4 C 0.000013 0.005577 0.000205 -0.048888 0.364986 0.000915 5 C -0.074053 0.000789 -0.011801 -0.000162 0.001322 0.365869 6 C 0.003832 -0.000162 0.001322 0.000789 -0.011800 -0.031302 7 C 0.000024 -0.000144 0.004806 0.005151 -0.045513 0.000096 8 C -0.003707 0.005151 -0.045513 -0.000144 0.004806 0.000908 9 C 0.590955 -0.000021 -0.000329 0.000006 -0.000007 -0.029702 10 C -0.000008 0.000006 -0.000007 -0.000021 -0.000329 0.004091 11 O -0.063851 0.000000 0.000042 0.000000 0.000042 0.002657 12 O -0.000030 0.000000 0.000000 -0.000001 0.002158 -0.000034 13 O 7.998491 -0.000001 0.002158 0.000000 0.000000 0.000190 14 H -0.000001 0.585945 -0.006821 -0.006812 -0.000125 0.000777 15 H 0.002158 -0.006821 0.562649 -0.000125 -0.000003 -0.000684 16 H 0.000000 -0.006812 -0.000125 0.585945 -0.006821 -0.000002 17 H 0.000000 -0.000125 -0.000003 -0.006821 0.562649 -0.000033 18 H 0.000190 0.000777 -0.000684 -0.000002 -0.000033 0.528288 19 H -0.000034 -0.000002 -0.000033 0.000777 -0.000684 -0.002775 20 H -0.000001 -0.000004 -0.000103 -0.000045 -0.000810 0.000005 21 H -0.000013 0.000013 -0.000129 -0.000168 -0.000899 -0.000021 22 H -0.000021 -0.000045 -0.000810 -0.000004 -0.000103 -0.000035 23 H 0.004245 -0.000168 -0.000898 0.000013 -0.000129 0.000148 19 20 21 22 23 1 C -0.000017 0.001710 0.000809 -0.006105 0.003525 2 C 0.000915 0.001985 0.001458 -0.038408 -0.031109 3 C -0.004738 -0.006106 0.003525 0.001709 0.000809 4 C -0.010208 -0.038409 -0.031108 0.001986 0.001458 5 C -0.031302 0.000118 0.000913 0.001864 -0.008217 6 C 0.365869 0.001864 -0.008216 0.000118 0.000913 7 C 0.000908 0.376816 0.360087 -0.032829 -0.026268 8 C 0.000096 -0.032830 -0.026268 0.376815 0.360087 9 C 0.004091 -0.000058 -0.000192 0.000185 0.007960 10 C -0.029702 0.000185 0.007960 -0.000058 -0.000192 11 O 0.002657 0.000040 -0.000003 0.000040 -0.000002 12 O 0.000190 -0.000021 0.004245 -0.000001 -0.000014 13 O -0.000034 -0.000001 -0.000013 -0.000021 0.004245 14 H -0.000002 -0.000004 0.000013 -0.000045 -0.000168 15 H -0.000033 -0.000103 -0.000129 -0.000810 -0.000898 16 H 0.000777 -0.000045 -0.000168 -0.000004 0.000013 17 H -0.000684 -0.000810 -0.000899 -0.000103 -0.000129 18 H -0.002775 0.000005 -0.000021 -0.000035 0.000148 19 H 0.528287 -0.000035 0.000148 0.000005 -0.000021 20 H -0.000035 0.572292 -0.035938 -0.012212 0.003827 21 H 0.000148 -0.035938 0.544452 0.003827 -0.008526 22 H 0.000005 -0.012212 0.003827 0.572291 -0.035938 23 H -0.000021 0.003827 -0.008526 -0.035938 0.544452 Mulliken charges: 1 1 C -0.099844 2 C -0.129701 3 C -0.099844 4 C -0.129701 5 C -0.220996 6 C -0.220996 7 C -0.312393 8 C -0.312394 9 C 0.624806 10 C 0.624808 11 O -0.475419 12 O -0.457725 13 O -0.457724 14 H 0.142426 15 H 0.163750 16 H 0.142426 17 H 0.163749 18 H 0.175609 19 H 0.175610 20 H 0.167730 21 H 0.184045 22 H 0.167730 23 H 0.184046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.034049 3 C 0.042582 4 C 0.034049 5 C -0.045386 6 C -0.045386 7 C 0.039383 8 C 0.039382 9 C 0.624806 10 C 0.624808 11 O -0.475419 12 O -0.457725 13 O -0.457724 Electronic spatial extent (au): = 1897.9444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= 0.0001 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6010 YYY= 0.0008 ZZZ= 0.8654 XYY= -26.9275 XXY= -0.0007 XXZ= -10.7805 XZZ= 0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9054 YYYY= -844.9271 ZZZZ= -410.9033 XXXY= -0.0013 XXXZ= 8.2061 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 4.2243 ZZZY= 0.0003 XXYY= -374.7286 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0004 YYXZ= 0.9412 ZZXY= 0.0000 N-N= 8.141686770967D+02 E-N=-3.055690420605D+03 KE= 6.071047453241D+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,-2.3573144059,0.7013884288,-0.6173293845|C,-1.4044 739142,1.3671823706,0.1473842123|C,-2.3571539209,-0.7020683147,-0.6170 776133|C,-1.4041696433,-1.3673688303,0.1478837629|C,0.3712807911,0.698 8222304,-1.1358529572|C,0.3714492055,-0.699065048,-1.1355893098|C,-0.9 765798373,-0.7789990783,1.4763348808|C,-0.9767355602,0.7793923569,1.47 60444269|C,1.4787141902,1.1387469422,-0.2590706433|C,1.4789783702,-1.1 383934125,-0.2586313756|O,2.0513283556,0.0003560817,0.3211491511|O,1.8 801648429,-2.2423848681,-0.0028917171|O,1.8796449028,2.2429307502,-0.0 037613059|H,-2.9244107553,1.2392137115,-1.373789946|H,-1.2827292222,2. 4422784793,0.038232699|H,-2.9241250537,-1.2402951438,-1.3733464417|H,- 1.282177438,-2.4424760792,0.0391199558|H,0.0523549304,1.3394201302,-1. 944914974|H,0.0526801931,-1.3400470392,-1.9444085537|H,-1.6966037933,- 1.1402736137,2.222319785|H,-0.0089693047,-1.1829067804,1.7868123497|H, -1.6968102413,1.1408013189,2.2219148385|H,-0.0091977116,1.1836088272,1 .78634637||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679311|RMSD=6.69 9e-009|RMSF=5.188e-006|Dipole=-2.110659,-0.00036,-0.5598173|Quadrupole =-3.2223231,-3.4051445,6.6274676,-0.0001919,-0.9564788,0.0018422|PG=C0 1 [X(C10H10O3)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 14 minutes 52.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 16:13:26 2013.