Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ endo TS\endo_derivative.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4055 -0.75923 -0.50466 C -2.4025 0.76324 -0.50551 C -1.31234 1.3628 0.31363 C -0.82144 0.7046 1.42374 C -0.82368 -0.70502 1.42406 C -1.31781 -1.36219 0.31503 H -3.38341 -1.12407 -0.08083 H -2.3506 1.14547 -1.55965 H -1.16154 2.44898 0.19936 H -0.2846 1.24882 2.21583 H -0.28809 -1.25052 2.21613 H -1.16913 -2.4485 0.19987 H -3.37902 1.13244 -0.08236 H -2.35559 -1.14289 -1.55836 C 1.46447 1.13821 -0.24539 C 0.28231 0.69808 -1.03982 C 0.28185 -0.69719 -1.04102 C 1.46283 -1.13986 -0.24679 O 2.15034 -0.0015 0.21998 H -0.17474 1.36049 -1.77831 H -0.17757 -1.35865 -1.77867 O 1.94049 -2.22151 0.05435 O 1.94357 2.21899 0.05658 Add virtual bond connecting atoms C16 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H20 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 17 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4895 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1265 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1225 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4896 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1225 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1265 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3808 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1947 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4096 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3806 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1025 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2 calculate D2E/DX2 analytically ! ! R17 R(8,20) 2.1974 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.1997 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4908 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2202 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3953 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0923 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4905 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0921 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4094 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2202 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.8089 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0135 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.9485 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.2035 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.2287 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.3242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.8052 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9462 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.0155 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2137 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.2135 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.3346 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.6924 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 116.0802 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.0555 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.2865 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 95.3423 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 97.7633 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4446 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.078 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.6698 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.4506 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.6651 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 121.0816 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.7137 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 116.0961 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 93.9797 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.3104 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.222 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 97.7814 calculate D2E/DX2 analytically ! ! A31 A(2,8,20) 99.9363 calculate D2E/DX2 analytically ! ! A32 A(1,14,21) 99.8787 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.8538 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.8109 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 116.3296 calculate D2E/DX2 analytically ! ! A36 A(3,16,15) 99.0981 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.6477 calculate D2E/DX2 analytically ! ! A38 A(3,16,20) 85.942 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.2151 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.8691 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 127.2817 calculate D2E/DX2 analytically ! ! A42 A(6,17,16) 107.5771 calculate D2E/DX2 analytically ! ! A43 A(6,17,18) 99.0854 calculate D2E/DX2 analytically ! ! A44 A(6,17,21) 85.8353 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 107.2344 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 127.3286 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.8875 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 108.851 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 134.8285 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 116.3147 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.8451 calculate D2E/DX2 analytically ! ! A52 A(8,20,16) 106.7219 calculate D2E/DX2 analytically ! ! A53 A(14,21,17) 106.8255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.182 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -119.6162 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 119.6006 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.2154 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -0.0137 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -124.2102 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -0.0262 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 116.1756 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 29.8153 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.337 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -68.6639 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -90.8079 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 70.0399 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 170.7129 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 153.8723 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -45.2799 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,17) 55.3931 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,21) 92.3235 calculate D2E/DX2 analytically ! ! D20 D(6,1,14,21) -33.9351 calculate D2E/DX2 analytically ! ! D21 D(7,1,14,21) -149.8079 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -29.8374 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 169.5148 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 68.826 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -153.8771 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 45.4751 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) -55.2137 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,4) 90.793 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,9) -69.8548 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,16) -170.5437 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,20) -92.5376 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,20) 33.7039 calculate D2E/DX2 analytically ! ! D33 D(13,2,8,20) 149.5866 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 31.2132 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -159.1129 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -168.9488 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.725 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -66.7252 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) 102.9486 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,15) -174.9022 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,17) -63.4651 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,20) 64.4633 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,15) -53.5315 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 57.9055 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,20) -174.166 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,15) 68.0666 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,17) 179.5037 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,20) -52.5679 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0641 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 169.7897 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -169.8872 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) -0.0334 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -31.122 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 168.8333 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,17) 66.6574 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 159.1739 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -0.8709 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,17) -103.0468 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 63.4514 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) 174.8835 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,21) -64.4788 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -57.9128 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) 53.5193 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,21) 174.1571 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -179.5128 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,18) -68.0807 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,21) 52.557 calculate D2E/DX2 analytically ! ! D68 D(2,8,20,16) 22.4678 calculate D2E/DX2 analytically ! ! D69 D(1,14,21,17) -22.3734 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,3) 111.5898 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -0.1901 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -157.7095 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,3) -69.3498 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) 178.8702 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,20) 21.3508 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 0.2678 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,18) -178.9884 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,6) 0.0029 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) -105.7622 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,21) 98.3846 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,6) 105.8034 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0383 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -155.8149 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,6) -98.558 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 155.6769 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.1763 calculate D2E/DX2 analytically ! ! D87 D(3,16,20,8) -40.0889 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,8) -138.2686 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,8) 69.0564 calculate D2E/DX2 analytically ! ! D90 D(6,17,18,19) -111.5784 calculate D2E/DX2 analytically ! ! D91 D(6,17,18,22) 69.3693 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 0.1254 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) -178.9268 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 157.8511 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,22) -21.2012 calculate D2E/DX2 analytically ! ! D96 D(6,17,21,14) 40.0294 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,14) -68.9517 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,14) 138.1311 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.2441 calculate D2E/DX2 analytically ! ! D100 D(22,18,19,15) 179.006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.405502 -0.759231 -0.504655 2 6 0 -2.402501 0.763242 -0.505513 3 6 0 -1.312340 1.362804 0.313633 4 6 0 -0.821442 0.704595 1.423739 5 6 0 -0.823685 -0.705023 1.424058 6 6 0 -1.317812 -1.362194 0.315033 7 1 0 -3.383408 -1.124074 -0.080834 8 1 0 -2.350600 1.145474 -1.559652 9 1 0 -1.161537 2.448976 0.199357 10 1 0 -0.284605 1.248824 2.215830 11 1 0 -0.288090 -1.250524 2.216126 12 1 0 -1.169131 -2.448501 0.199866 13 1 0 -3.379019 1.132440 -0.082357 14 1 0 -2.355593 -1.142888 -1.558358 15 6 0 1.464474 1.138213 -0.245387 16 6 0 0.282311 0.698084 -1.039822 17 6 0 0.281845 -0.697191 -1.041015 18 6 0 1.462827 -1.139862 -0.246785 19 8 0 2.150340 -0.001502 0.219978 20 1 0 -0.174738 1.360490 -1.778309 21 1 0 -0.177570 -1.358650 -1.778666 22 8 0 1.940493 -2.221508 0.054348 23 8 0 1.943573 2.218987 0.056583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522476 0.000000 3 C 2.523417 1.489606 0.000000 4 C 2.893223 2.495035 1.380780 0.000000 5 C 2.494999 2.893390 2.397443 1.409620 0.000000 6 C 1.489470 2.523356 2.725004 2.397338 1.380570 7 H 1.126515 2.168984 3.260290 3.488759 2.998748 8 H 2.178057 1.122499 2.152769 3.381319 3.828620 9 H 3.512218 2.208740 1.102529 2.158156 3.400256 10 H 3.991432 3.482382 2.165082 1.100812 2.176012 11 H 3.482449 3.991655 3.390877 2.175967 1.100820 12 H 2.208754 3.511987 3.815691 3.400113 2.158170 13 H 2.168984 1.126479 2.116846 2.998762 3.489310 14 H 1.122486 2.178076 3.297154 3.828801 3.381313 15 C 4.317897 3.893812 2.841415 2.863463 3.379384 16 C 3.103951 2.738238 2.194676 2.699527 3.043458 17 C 2.741052 3.102474 2.935997 3.042575 2.701637 18 C 3.895555 4.316192 3.778751 3.377952 2.865125 19 O 4.674927 4.673279 3.722936 3.283154 3.284748 20 H 3.330423 2.634320 2.381253 3.331897 3.865569 21 H 2.635543 3.327712 3.615485 3.863541 3.331986 22 O 4.619352 5.299413 4.847210 4.250365 3.437515 23 O 5.300870 4.617738 3.376402 3.436249 4.251768 6 7 8 9 10 6 C 0.000000 7 H 2.116624 0.000000 8 H 3.296891 2.899042 0.000000 9 H 3.816126 4.216859 2.491405 0.000000 10 H 3.390864 4.528564 4.305029 2.505102 0.000000 11 H 2.164937 3.856554 4.924556 4.303087 2.499350 12 H 1.102466 2.595365 4.172340 4.897482 4.303105 13 H 3.260321 2.256519 1.800060 2.594196 3.856242 14 H 2.152831 1.799955 2.288368 4.173346 4.924812 15 C 3.782489 5.352288 4.035113 2.968473 3.021440 16 C 2.939519 4.204452 2.720772 2.585707 3.350220 17 C 2.200000 3.812907 3.254868 3.676987 3.835998 18 C 2.845528 4.849102 4.635580 4.468342 3.850170 19 O 3.726741 5.654469 4.974042 4.119926 3.387579 20 H 3.619628 4.398868 2.197366 2.463683 3.997210 21 H 2.384059 3.635252 3.322749 4.402133 4.771412 22 O 3.379783 5.437514 5.688149 5.608657 4.654704 23 O 4.850596 6.290602 4.712172 3.116887 3.250898 11 12 13 14 15 11 H 0.000000 12 H 2.505332 0.000000 13 H 4.529391 4.217392 0.000000 14 H 4.304984 2.490717 2.898810 0.000000 15 C 3.851829 4.471984 4.846239 4.638990 0.000000 16 C 3.837137 3.680286 3.809296 3.258312 1.490755 17 C 3.352606 2.590792 4.203391 2.724403 2.323863 18 C 3.023886 2.973086 5.351062 4.037397 2.278075 19 O 3.389778 4.123966 5.652525 4.976814 1.409229 20 H 4.773442 4.405724 3.632585 3.327373 2.255277 21 H 3.997782 2.466892 4.396848 2.199744 3.358806 22 O 3.253102 3.121292 6.290060 4.713873 3.406488 23 O 4.656334 5.612032 5.434139 5.691491 1.220162 16 17 18 19 20 16 C 0.000000 17 C 1.395275 0.000000 18 C 2.323913 1.490462 0.000000 19 O 2.359247 2.359101 1.409398 0.000000 20 H 1.092263 2.232962 3.358414 3.354722 0.000000 21 H 2.233280 1.092117 2.255090 3.354935 2.719142 22 O 3.531401 2.504891 1.220166 2.236045 4.545717 23 O 2.505003 3.531310 3.406613 2.236073 2.931056 21 22 23 21 H 0.000000 22 O 2.930982 0.000000 23 O 4.546083 4.440497 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 2.405502 0.759231 -0.504655 2 6 0 2.402501 -0.763242 -0.505513 3 6 0 1.312340 -1.362804 0.313633 4 6 0 0.821442 -0.704595 1.423739 5 6 0 0.823685 0.705023 1.424058 6 6 0 1.317812 1.362194 0.315033 7 1 0 3.383408 1.124074 -0.080834 8 1 0 2.350600 -1.145474 -1.559652 9 1 0 1.161537 -2.448976 0.199357 10 1 0 0.284605 -1.248824 2.215830 11 1 0 0.288090 1.250524 2.216126 12 1 0 1.169131 2.448501 0.199866 13 1 0 3.379019 -1.132440 -0.082357 14 1 0 2.355593 1.142888 -1.558358 15 6 0 -1.464474 -1.138213 -0.245387 16 6 0 -0.282311 -0.698084 -1.039822 17 6 0 -0.281845 0.697191 -1.041015 18 6 0 -1.462827 1.139862 -0.246785 19 8 0 -2.150340 0.001502 0.219978 20 1 0 0.174738 -1.360490 -1.778309 21 1 0 0.177570 1.358650 -1.778666 22 8 0 -1.940493 2.221508 0.054348 23 8 0 -1.943573 -2.218987 0.056583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582999 0.8608652 0.6516442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8732152951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.522763535192E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.06D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.52D-05 Max=3.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.39D-06 Max=6.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.20D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.37D-07 Max=3.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=4.97D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.80D-09 Max=4.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55502 -1.45840 -1.44311 -1.36878 -1.23443 Alpha occ. eigenvalues -- -1.19141 -1.18529 -0.97054 -0.89548 -0.86726 Alpha occ. eigenvalues -- -0.83311 -0.81379 -0.68203 -0.66109 -0.64661 Alpha occ. eigenvalues -- -0.64446 -0.63024 -0.60006 -0.58838 -0.57213 Alpha occ. eigenvalues -- -0.55339 -0.54810 -0.54292 -0.53064 -0.52274 Alpha occ. eigenvalues -- -0.47845 -0.47234 -0.45798 -0.45405 -0.44489 Alpha occ. eigenvalues -- -0.43089 -0.42474 -0.37109 -0.34398 Alpha virt. eigenvalues -- -0.03713 -0.01917 0.03047 0.05430 0.06715 Alpha virt. eigenvalues -- 0.06774 0.09065 0.10425 0.11483 0.11686 Alpha virt. eigenvalues -- 0.11826 0.12952 0.13615 0.13844 0.14091 Alpha virt. eigenvalues -- 0.14373 0.14586 0.15080 0.15311 0.15495 Alpha virt. eigenvalues -- 0.16043 0.16367 0.17783 0.18478 0.19332 Alpha virt. eigenvalues -- 0.19610 0.22740 0.23064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.098446 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861433 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847784 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861399 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900443 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911343 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678487 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198481 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.200235 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678295 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.822834 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.822773 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.262194 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262157 Mulliken charges: 1 1 C -0.138433 2 C -0.138322 3 C -0.099075 4 C -0.149765 5 C -0.150232 6 C -0.098446 7 H 0.099609 8 H 0.088574 9 H 0.138567 10 H 0.152216 11 H 0.152222 12 H 0.138601 13 H 0.099557 14 H 0.088657 15 C 0.321513 16 C -0.198481 17 C -0.200235 18 C 0.321705 19 O -0.258276 20 H 0.177166 21 H 0.177227 22 O -0.262194 23 O -0.262157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049833 2 C 0.049809 3 C 0.039493 4 C 0.002451 5 C 0.001990 6 C 0.040155 15 C 0.321513 16 C -0.021315 17 C -0.023007 18 C 0.321705 19 O -0.258276 22 O -0.262194 23 O -0.262157 APT charges: 1 1 C -0.138433 2 C -0.138322 3 C -0.099075 4 C -0.149765 5 C -0.150232 6 C -0.098446 7 H 0.099609 8 H 0.088574 9 H 0.138567 10 H 0.152216 11 H 0.152222 12 H 0.138601 13 H 0.099557 14 H 0.088657 15 C 0.321513 16 C -0.198481 17 C -0.200235 18 C 0.321705 19 O -0.258276 20 H 0.177166 21 H 0.177227 22 O -0.262194 23 O -0.262157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049833 2 C 0.049809 3 C 0.039493 4 C 0.002451 5 C 0.001990 6 C 0.040155 15 C 0.321513 16 C -0.021315 17 C -0.023007 18 C 0.321705 19 O -0.258276 22 O -0.262194 23 O -0.262157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6580 Y= -0.0064 Z= -2.0306 Tot= 6.0114 N-N= 4.688732152951D+02 E-N=-8.398879352013D+02 KE=-4.712744452059D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.705 0.041 116.950 -4.001 -0.053 70.847 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 -0.000020868 -0.000008222 0.000002046 2 6 -0.000014251 0.000006896 -0.000000869 3 6 -0.007942913 0.003309691 0.006725236 4 6 0.000008784 -0.000015699 0.000010203 5 6 0.000008415 0.000015677 0.000009318 6 6 -0.007664548 -0.003186758 0.006475617 7 1 0.000001876 0.000004622 -0.000001631 8 1 -0.000002289 -0.000008758 0.000009857 9 1 0.000001789 0.000001495 0.000005989 10 1 -0.000001115 0.000005050 0.000000991 11 1 -0.000002528 -0.000004445 0.000000404 12 1 -0.000001191 -0.000001742 0.000008614 13 1 0.000001211 -0.000004372 -0.000000788 14 1 0.000037393 0.000003946 0.000007046 15 6 0.000008321 -0.000004321 0.000000623 16 6 0.007908966 -0.003321008 -0.006735139 17 6 0.007644418 0.003198650 -0.006488984 18 6 0.000005138 0.000004315 0.000003278 19 8 -0.000004170 -0.000000047 -0.000003357 20 1 0.000030815 0.000022894 -0.000017240 21 1 -0.000010135 -0.000018393 -0.000013688 22 8 0.000003638 -0.000023945 0.000000451 23 8 0.000003244 0.000024475 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007942913 RMS 0.002581519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009127327 RMS 0.001037158 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 --- -0.03731 0.00084 0.00277 0.00669 0.00772 Eigenvalues --- 0.00817 0.01090 0.01119 0.01231 0.01506 Eigenvalues --- 0.01552 0.01726 0.02013 0.02137 0.02228 Eigenvalues --- 0.02446 0.02670 0.03238 0.03299 0.03346 Eigenvalues --- 0.03440 0.03672 0.03694 0.03833 0.04479 Eigenvalues --- 0.04525 0.04965 0.05780 0.05859 0.06221 Eigenvalues --- 0.06431 0.08575 0.10504 0.11041 0.11177 Eigenvalues --- 0.11859 0.13572 0.15041 0.16500 0.23699 Eigenvalues --- 0.28889 0.29015 0.29073 0.29583 0.32700 Eigenvalues --- 0.32828 0.34042 0.34516 0.35152 0.35597 Eigenvalues --- 0.35600 0.36194 0.37065 0.37237 0.38743 Eigenvalues --- 0.40362 0.41166 0.49559 0.55925 0.61331 Eigenvalues --- 0.67676 1.17560 1.18432 Eigenvectors required to have negative eigenvalues: R10 R16 D85 D83 D34 1 0.52503 0.52200 0.14294 -0.14256 -0.13354 D53 D22 D10 D35 D56 1 0.13305 0.12727 -0.12661 -0.12339 0.12289 RFO step: Lambda0=3.119756620D-03 Lambda=-1.36609551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781861 RMS(Int)= 0.00062268 Iteration 2 RMS(Cart)= 0.00050655 RMS(Int)= 0.00036871 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00036871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87706 0.00010 0.00000 0.00101 0.00115 2.87822 R2 2.81469 -0.00033 0.00000 0.00220 0.00178 2.81647 R3 2.12880 0.00000 0.00000 -0.00087 -0.00087 2.12793 R4 2.12119 0.00061 0.00000 -0.00003 -0.00010 2.12109 R5 2.81495 -0.00035 0.00000 0.00208 0.00166 2.81661 R6 2.12122 0.00063 0.00000 -0.00005 -0.00012 2.12109 R7 2.12874 0.00000 0.00000 -0.00084 -0.00084 2.12789 R8 2.60930 0.00039 0.00000 0.02407 0.02422 2.63352 R9 2.08348 0.00000 0.00000 -0.00019 -0.00019 2.08329 R10 4.14734 0.00913 0.00000 -0.07871 -0.07904 4.06829 R11 2.66380 0.00081 0.00000 -0.02510 -0.02476 2.63903 R12 2.08023 0.00000 0.00000 -0.00032 -0.00032 2.07992 R13 2.60890 0.00041 0.00000 0.02425 0.02441 2.63331 R14 2.08025 0.00000 0.00000 -0.00032 -0.00032 2.07992 R15 2.08336 0.00000 0.00000 -0.00014 -0.00014 2.08322 R16 4.15740 0.00890 0.00000 -0.08517 -0.08554 4.07186 R17 4.15242 0.00130 0.00000 0.05782 0.05827 4.21069 R18 4.15691 0.00122 0.00000 0.05349 0.05395 4.21087 R19 2.81712 0.00008 0.00000 -0.00317 -0.00309 2.81403 R20 2.66306 -0.00018 0.00000 -0.00059 -0.00082 2.66224 R21 2.30577 0.00002 0.00000 0.00088 0.00088 2.30665 R22 2.63669 -0.00067 0.00000 0.02584 0.02564 2.66233 R23 2.06408 0.00024 0.00000 0.00133 0.00152 2.06560 R24 2.81657 0.00008 0.00000 -0.00294 -0.00285 2.81371 R25 2.06380 0.00023 0.00000 0.00148 0.00168 2.06548 R26 2.66338 -0.00018 0.00000 -0.00076 -0.00098 2.66239 R27 2.30578 0.00002 0.00000 0.00088 0.00088 2.30666 A1 1.98634 0.00030 0.00000 -0.00534 -0.00553 1.98081 A2 1.90264 -0.00016 0.00000 0.00149 0.00155 1.90420 A3 1.91896 -0.00010 0.00000 -0.00018 0.00007 1.91904 A4 1.87105 -0.00024 0.00000 0.00469 0.00471 1.87577 A5 1.92385 -0.00003 0.00000 -0.00255 -0.00281 1.92104 A6 1.85571 0.00023 0.00000 0.00262 0.00271 1.85842 A7 1.98628 0.00032 0.00000 -0.00531 -0.00551 1.98077 A8 1.91892 -0.00014 0.00000 -0.00020 0.00006 1.91898 A9 1.90268 -0.00015 0.00000 0.00149 0.00155 1.90423 A10 1.92359 -0.00001 0.00000 -0.00239 -0.00264 1.92095 A11 1.87123 -0.00028 0.00000 0.00461 0.00463 1.87586 A12 1.85589 0.00025 0.00000 0.00251 0.00259 1.85848 A13 2.10648 -0.00017 0.00000 -0.01432 -0.01513 2.09135 A14 2.02598 0.00009 0.00000 0.00324 0.00289 2.02887 A15 1.64158 -0.00104 0.00000 0.01364 0.01370 1.65528 A16 2.09940 0.00017 0.00000 -0.00601 -0.00633 2.09307 A17 1.66404 0.00099 0.00000 0.03115 0.03156 1.69559 A18 1.70629 -0.00025 0.00000 0.00464 0.00452 1.71081 A19 2.06725 0.00004 0.00000 -0.00488 -0.00521 2.06204 A20 2.11321 -0.00003 0.00000 -0.00651 -0.00636 2.10685 A21 2.08863 0.00000 0.00000 0.01228 0.01244 2.10107 A22 2.06735 0.00006 0.00000 -0.00497 -0.00528 2.06207 A23 2.08855 0.00000 0.00000 0.01233 0.01248 2.10103 A24 2.11327 -0.00004 0.00000 -0.00653 -0.00639 2.10688 A25 2.10685 -0.00019 0.00000 -0.01453 -0.01537 2.09148 A26 2.02626 0.00009 0.00000 0.00322 0.00285 2.02911 A27 1.64026 -0.00100 0.00000 0.01435 0.01440 1.65466 A28 2.09981 0.00017 0.00000 -0.00612 -0.00647 2.09335 A29 1.66194 0.00102 0.00000 0.03266 0.03308 1.69502 A30 1.70661 -0.00029 0.00000 0.00387 0.00375 1.71036 A31 1.74422 0.00163 0.00000 0.00111 0.00095 1.74516 A32 1.74321 0.00161 0.00000 0.00179 0.00162 1.74483 A33 1.89986 0.00010 0.00000 0.00302 0.00318 1.90303 A34 2.35289 -0.00006 0.00000 -0.00093 -0.00102 2.35188 A35 2.03033 -0.00004 0.00000 -0.00201 -0.00210 2.02823 A36 1.72959 0.00051 0.00000 0.01702 0.01689 1.74648 A37 1.87881 -0.00044 0.00000 -0.00054 -0.00066 1.87815 A38 1.49997 -0.00037 0.00000 0.05231 0.05294 1.55291 A39 1.87126 0.00001 0.00000 -0.00401 -0.00409 1.86717 A40 2.10956 -0.00005 0.00000 -0.00633 -0.00797 2.10160 A41 2.22148 0.00020 0.00000 -0.02056 -0.02183 2.19965 A42 1.87758 -0.00041 0.00000 0.00031 0.00020 1.87778 A43 1.72937 0.00051 0.00000 0.01672 0.01658 1.74595 A44 1.49811 -0.00038 0.00000 0.05344 0.05410 1.55220 A45 1.87159 0.00000 0.00000 -0.00413 -0.00424 1.86736 A46 2.22230 0.00019 0.00000 -0.02097 -0.02232 2.19999 A47 2.10988 -0.00005 0.00000 -0.00629 -0.00799 2.10189 A48 1.89981 0.00010 0.00000 0.00303 0.00320 1.90301 A49 2.35320 -0.00006 0.00000 -0.00109 -0.00118 2.35202 A50 2.03007 -0.00004 0.00000 -0.00187 -0.00196 2.02811 A51 1.88225 -0.00020 0.00000 0.00206 0.00188 1.88413 A52 1.86265 0.00008 0.00000 -0.04137 -0.04169 1.82095 A53 1.86446 0.00009 0.00000 -0.04194 -0.04226 1.82220 D1 -0.00003 -0.00002 0.00000 -0.00010 -0.00010 -0.00014 D2 2.16738 0.00009 0.00000 -0.00732 -0.00756 2.15983 D3 -2.08770 0.00023 0.00000 -0.00356 -0.00350 -2.09120 D4 2.08742 -0.00025 0.00000 0.00346 0.00339 2.09081 D5 -2.02834 -0.00014 0.00000 -0.00377 -0.00407 -2.03241 D6 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D7 -2.16788 -0.00012 0.00000 0.00736 0.00759 -2.16029 D8 -0.00046 -0.00001 0.00000 0.00013 0.00013 -0.00032 D9 2.02765 0.00013 0.00000 0.00389 0.00419 2.03183 D10 0.52038 -0.00037 0.00000 0.04950 0.04925 0.56962 D11 -2.95549 -0.00010 0.00000 -0.00752 -0.00764 -2.96313 D12 -1.19841 -0.00093 0.00000 0.00470 0.00451 -1.19390 D13 -1.58490 -0.00019 0.00000 0.04767 0.04747 -1.53743 D14 1.22243 0.00009 0.00000 -0.00934 -0.00942 1.21300 D15 2.97950 -0.00074 0.00000 0.00288 0.00273 2.98223 D16 2.68558 -0.00031 0.00000 0.04329 0.04310 2.72868 D17 -0.79028 -0.00003 0.00000 -0.01372 -0.01379 -0.80407 D18 0.96679 -0.00086 0.00000 -0.00150 -0.00163 0.96516 D19 1.61135 -0.00054 0.00000 -0.00622 -0.00691 1.60443 D20 -0.59228 -0.00083 0.00000 0.00262 0.00214 -0.59014 D21 -2.61464 -0.00066 0.00000 -0.00307 -0.00350 -2.61814 D22 -0.52076 0.00039 0.00000 -0.04901 -0.04878 -0.56954 D23 2.95859 0.00009 0.00000 0.00631 0.00644 2.96503 D24 1.20124 0.00089 0.00000 -0.00642 -0.00624 1.19500 D25 -2.68566 0.00035 0.00000 -0.04294 -0.04277 -2.72843 D26 0.79369 0.00005 0.00000 0.01239 0.01245 0.80614 D27 -0.96366 0.00085 0.00000 -0.00035 -0.00023 -0.96389 D28 1.58464 0.00022 0.00000 -0.04723 -0.04704 1.53759 D29 -1.21920 -0.00009 0.00000 0.00810 0.00817 -1.21102 D30 -2.97655 0.00071 0.00000 -0.00464 -0.00450 -2.98105 D31 -1.61509 0.00058 0.00000 0.00821 0.00888 -1.60620 D32 0.58824 0.00088 0.00000 -0.00048 -0.00002 0.58822 D33 2.61078 0.00069 0.00000 0.00514 0.00554 2.61631 D34 0.54477 -0.00047 0.00000 0.05122 0.05098 0.59575 D35 -2.77704 -0.00035 0.00000 0.05812 0.05785 -2.71919 D36 -2.94871 -0.00018 0.00000 -0.00475 -0.00460 -2.95332 D37 0.01265 -0.00005 0.00000 0.00215 0.00227 0.01492 D38 -1.16457 0.00017 0.00000 0.01864 0.01875 -1.14582 D39 1.79679 0.00030 0.00000 0.02553 0.02563 1.82242 D40 -3.05262 -0.00025 0.00000 -0.00220 -0.00223 -3.05485 D41 -1.10768 -0.00017 0.00000 0.00015 -0.00001 -1.10769 D42 1.12510 -0.00015 0.00000 -0.00354 -0.00396 1.12114 D43 -0.93430 -0.00044 0.00000 -0.01028 -0.01029 -0.94459 D44 1.01064 -0.00036 0.00000 -0.00793 -0.00807 1.00257 D45 -3.03977 -0.00034 0.00000 -0.01162 -0.01201 -3.05179 D46 1.18799 -0.00010 0.00000 -0.00878 -0.00858 1.17940 D47 3.13293 -0.00002 0.00000 -0.00643 -0.00637 3.12656 D48 -0.91748 -0.00001 0.00000 -0.01012 -0.01031 -0.92779 D49 -0.00112 0.00000 0.00000 0.00071 0.00071 -0.00041 D50 2.96339 0.00013 0.00000 0.00516 0.00519 2.96858 D51 -2.96509 -0.00012 0.00000 -0.00413 -0.00415 -2.96924 D52 -0.00058 0.00001 0.00000 0.00033 0.00032 -0.00026 D53 -0.54318 0.00047 0.00000 -0.05232 -0.05207 -0.59525 D54 2.94670 0.00020 0.00000 0.00542 0.00525 2.95195 D55 1.16339 -0.00012 0.00000 -0.01798 -0.01811 1.14528 D56 2.77811 0.00033 0.00000 -0.05883 -0.05855 2.71956 D57 -0.01520 0.00006 0.00000 -0.00110 -0.00123 -0.01643 D58 -1.79851 -0.00026 0.00000 -0.02449 -0.02460 -1.82310 D59 1.10744 0.00016 0.00000 0.00074 0.00093 1.10837 D60 3.05229 0.00025 0.00000 0.00307 0.00312 3.05541 D61 -1.12537 0.00015 0.00000 0.00449 0.00490 -1.12046 D62 -1.01077 0.00036 0.00000 0.00884 0.00897 -1.00180 D63 0.93409 0.00045 0.00000 0.01117 0.01115 0.94524 D64 3.03961 0.00035 0.00000 0.01259 0.01294 3.05255 D65 -3.13309 0.00002 0.00000 0.00731 0.00725 -3.12584 D66 -1.18823 0.00011 0.00000 0.00964 0.00943 -1.17880 D67 0.91729 0.00001 0.00000 0.01106 0.01122 0.92851 D68 0.39214 0.00044 0.00000 -0.04380 -0.04380 0.34834 D69 -0.39049 -0.00045 0.00000 0.04358 0.04359 -0.34690 D70 1.94761 -0.00018 0.00000 0.00087 0.00068 1.94829 D71 -0.00332 0.00009 0.00000 -0.00412 -0.00410 -0.00742 D72 -2.75255 -0.00032 0.00000 0.07159 0.07168 -2.68087 D73 -1.21038 -0.00010 0.00000 0.00705 0.00687 -1.20351 D74 3.12187 0.00018 0.00000 0.00205 0.00209 3.12396 D75 0.37264 -0.00024 0.00000 0.07776 0.07787 0.45051 D76 0.00467 -0.00014 0.00000 0.00716 0.00714 0.01181 D77 -3.12394 -0.00021 0.00000 0.00227 0.00224 -3.12170 D78 0.00005 0.00000 0.00000 -0.00048 -0.00049 -0.00044 D79 -1.84590 -0.00040 0.00000 -0.01772 -0.01749 -1.86339 D80 1.71714 -0.00075 0.00000 0.06178 0.06134 1.77848 D81 1.84662 0.00040 0.00000 0.01681 0.01657 1.86319 D82 0.00067 -0.00001 0.00000 -0.00043 -0.00043 0.00024 D83 -2.71948 -0.00035 0.00000 0.07906 0.07840 -2.64109 D84 -1.72016 0.00077 0.00000 -0.06066 -0.06026 -1.78042 D85 2.71707 0.00037 0.00000 -0.07790 -0.07726 2.63982 D86 -0.00308 0.00002 0.00000 0.00160 0.00157 -0.00151 D87 -0.69968 0.00061 0.00000 0.02319 0.02273 -0.67695 D88 -2.41324 0.00023 0.00000 -0.02760 -0.02791 -2.44115 D89 1.20526 -0.00021 0.00000 0.05948 0.05808 1.26334 D90 -1.94741 0.00016 0.00000 -0.00090 -0.00072 -1.94813 D91 1.21072 0.00008 0.00000 -0.00717 -0.00699 1.20373 D92 0.00219 -0.00008 0.00000 0.00485 0.00483 0.00702 D93 -3.12286 -0.00016 0.00000 -0.00141 -0.00144 -3.12430 D94 2.75502 0.00031 0.00000 -0.07279 -0.07291 2.68211 D95 -0.37003 0.00023 0.00000 -0.07905 -0.07918 -0.44921 D96 0.69865 -0.00059 0.00000 -0.02296 -0.02250 0.67615 D97 -1.20343 0.00019 0.00000 -0.06122 -0.05979 -1.26323 D98 2.41084 -0.00022 0.00000 0.02819 0.02849 2.43933 D99 -0.00426 0.00014 0.00000 -0.00742 -0.00741 -0.01167 D100 3.12424 0.00020 0.00000 -0.00247 -0.00245 3.12180 Item Value Threshold Converged? Maximum Force 0.009127 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.095058 0.001800 NO RMS Displacement 0.017973 0.001200 NO Predicted change in Energy= 9.658946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401954 -0.759443 -0.501721 2 6 0 -2.400014 0.763642 -0.502088 3 6 0 -1.293852 1.356513 0.301940 4 6 0 -0.836009 0.698682 1.442006 5 6 0 -0.837551 -0.697834 1.442084 6 6 0 -1.297269 -1.354769 0.302387 7 1 0 -3.373189 -1.126612 -0.065965 8 1 0 -2.357578 1.146303 -1.556427 9 1 0 -1.142477 2.443352 0.196020 10 1 0 -0.334908 1.254847 2.248849 11 1 0 -0.337455 -1.254978 2.248882 12 1 0 -1.147324 -2.441694 0.195706 13 1 0 -3.370392 1.133527 -0.066769 14 1 0 -2.360835 -1.142774 -1.555868 15 6 0 1.465225 1.137925 -0.257152 16 6 0 0.267716 0.704552 -1.028926 17 6 0 0.266445 -0.704289 -1.029735 18 6 0 1.462783 -1.140934 -0.258307 19 8 0 2.155148 -0.002426 0.199259 20 1 0 -0.152621 1.348343 -1.805876 21 1 0 -0.156096 -1.346686 -1.806552 22 8 0 1.947916 -2.221473 0.036695 23 8 0 1.952582 2.217208 0.038756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523086 0.000000 3 C 2.520125 1.490487 0.000000 4 C 2.890742 2.495964 1.393597 0.000000 5 C 2.495903 2.890850 2.393425 1.396517 0.000000 6 C 1.490413 2.520098 2.711284 2.393356 1.393489 7 H 1.126052 2.170330 3.259586 3.470297 2.981196 8 H 2.178587 1.122435 2.151564 3.392070 3.834370 9 H 3.511555 2.211375 1.102430 2.165705 3.393037 10 H 3.986938 3.474709 2.172640 1.100644 2.171746 11 H 3.474698 3.987081 3.394873 2.171725 1.100649 12 H 2.211441 3.511457 3.802517 3.392955 2.165749 13 H 2.170344 1.126033 2.120775 2.981374 3.470707 14 H 1.122435 2.178625 3.291859 3.834489 3.392062 15 C 4.314498 3.891035 2.823627 2.894088 3.400028 16 C 3.090043 2.719896 2.152848 2.706242 3.048638 17 C 2.720698 3.089213 2.907712 3.048481 2.707164 18 C 3.891140 4.313704 3.761669 3.399955 2.894685 19 O 4.672432 4.672071 3.708485 3.314059 3.314280 20 H 3.347100 2.663177 2.396949 3.381984 3.899386 21 H 2.662953 3.345188 3.612134 3.898582 3.382163 22 O 4.620475 5.301481 4.835432 4.272288 3.472091 23 O 5.302315 4.620656 3.368887 3.471493 4.272194 6 7 8 9 10 6 C 0.000000 7 H 2.120657 0.000000 8 H 3.291626 2.901565 0.000000 9 H 3.802761 4.217743 2.495972 0.000000 10 H 3.394841 4.501207 4.310812 2.505757 0.000000 11 H 2.172566 3.819775 4.932283 4.305803 2.509826 12 H 1.102393 2.598536 4.172338 4.885048 4.305791 13 H 3.259713 2.260141 1.801398 2.597750 3.819812 14 H 2.151564 1.801369 2.289079 4.172985 4.932427 15 C 3.762709 5.345552 4.037574 2.951205 3.087747 16 C 2.909016 4.187678 2.713958 2.551972 3.377838 17 C 2.154733 3.788687 3.253858 3.659942 3.866387 18 C 2.824533 4.839817 4.638073 4.454312 3.906058 19 O 3.709265 5.647712 4.976616 4.105626 3.461492 20 H 3.614112 4.418682 2.228201 2.487257 4.059897 21 H 2.397909 3.664391 3.335278 4.398594 4.821434 22 O 3.369420 5.433546 5.693613 5.597902 4.710595 23 O 4.836326 6.289351 4.718996 3.107291 3.323139 11 12 13 14 15 11 H 0.000000 12 H 2.505936 0.000000 13 H 4.501766 4.218191 0.000000 14 H 4.310774 2.495559 2.901408 0.000000 15 C 3.905873 4.454679 4.839365 4.639718 0.000000 16 C 3.866525 3.660728 3.787558 3.255697 1.489119 17 C 3.378947 2.553238 4.187058 2.715085 2.329745 18 C 3.088666 2.951400 5.345038 4.037787 2.278861 19 O 3.461634 4.105650 5.647366 4.977446 1.408795 20 H 4.822085 4.400016 3.663972 3.338319 2.249500 21 H 4.060523 2.488094 4.417013 2.228295 3.347031 22 O 3.324275 3.107136 6.288969 4.718600 3.406596 23 O 4.710095 5.598162 5.433189 5.695425 1.220627 16 17 18 19 20 16 C 0.000000 17 C 1.408842 0.000000 18 C 2.329776 1.488953 0.000000 19 O 2.360224 2.360135 1.408879 0.000000 20 H 1.093070 2.234124 3.346789 3.342296 0.000000 21 H 2.234256 1.093006 2.249481 3.342479 2.695032 22 O 3.538396 2.503291 1.220633 2.234624 4.533311 23 O 2.503367 3.538343 3.406651 2.234629 2.930781 21 22 23 21 H 0.000000 22 O 2.930816 0.000000 23 O 4.533545 4.438684 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 2.398286 0.761160 -0.517265 2 6 0 2.397440 -0.761925 -0.518077 3 6 0 1.298118 -1.355833 0.294521 4 6 0 0.848858 -0.698671 1.438381 5 6 0 0.849395 0.697845 1.438869 6 6 0 1.299585 1.355450 0.295760 7 1 0 3.372682 1.128902 -0.089117 8 1 0 2.346918 -1.144305 -1.572161 9 1 0 1.146690 -2.442750 0.189477 10 1 0 0.354574 -1.255437 2.249005 11 1 0 0.355314 1.254389 2.249776 12 1 0 1.148016 2.442298 0.190599 13 1 0 3.371506 -1.131238 -0.090580 14 1 0 2.348531 1.144773 -1.570937 15 6 0 -1.465464 -1.139074 -0.242602 16 6 0 -0.274427 -0.704607 -1.023720 17 6 0 -0.274177 0.704235 -1.024114 18 6 0 -1.464672 1.139787 -0.243089 19 8 0 -2.152566 0.000643 0.219611 20 1 0 0.140197 -1.347864 -1.804174 21 1 0 0.141726 1.347167 -1.804065 22 8 0 -1.948228 2.219888 0.056078 23 8 0 -1.949681 -2.218796 0.056836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578952 0.8595442 0.6520478 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7783348549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000170 -0.002401 -0.000271 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515269191872E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9989 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 -0.000482049 0.000088071 -0.000043716 2 6 -0.000458177 -0.000092848 -0.000043194 3 6 0.000660667 0.000582997 -0.002095097 4 6 0.000860820 -0.001723531 0.001223925 5 6 0.000876132 0.001724767 0.001241344 6 6 0.000739584 -0.000553103 -0.002175909 7 1 -0.000051611 0.000035415 -0.000060104 8 1 -0.000092462 -0.000007971 0.000015059 9 1 -0.000070361 0.000097084 0.000067121 10 1 -0.000186331 -0.000009941 0.000106769 11 1 -0.000186940 0.000010320 0.000107058 12 1 -0.000088866 -0.000107684 0.000082700 13 1 -0.000051685 -0.000036704 -0.000057594 14 1 -0.000084281 0.000011494 0.000015330 15 6 0.000323529 0.000238440 -0.000024794 16 6 -0.001122441 0.002408656 0.001003750 17 6 -0.001206260 -0.002422723 0.001063956 18 6 0.000349402 -0.000240844 -0.000021448 19 8 0.000071825 -0.000004467 0.000008130 20 1 0.000154113 0.000000211 -0.000240854 21 1 0.000154002 -0.000000399 -0.000249205 22 8 -0.000055747 0.000012479 0.000038420 23 8 -0.000052864 -0.000009718 0.000038352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422723 RMS 0.000751116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738557 RMS 0.000280736 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 --- -0.04823 0.00084 0.00277 0.00699 0.00772 Eigenvalues --- 0.00855 0.01089 0.01119 0.01231 0.01505 Eigenvalues --- 0.01587 0.01735 0.02028 0.02132 0.02227 Eigenvalues --- 0.02445 0.02669 0.03236 0.03295 0.03343 Eigenvalues --- 0.03439 0.03669 0.03718 0.03833 0.04473 Eigenvalues --- 0.04536 0.05191 0.05779 0.05856 0.06216 Eigenvalues --- 0.06432 0.08569 0.10498 0.11040 0.11176 Eigenvalues --- 0.11855 0.13567 0.15035 0.16497 0.23684 Eigenvalues --- 0.28881 0.29009 0.29069 0.29577 0.32694 Eigenvalues --- 0.32818 0.34041 0.34509 0.35148 0.35592 Eigenvalues --- 0.35595 0.36193 0.37063 0.37230 0.38740 Eigenvalues --- 0.40321 0.41117 0.49532 0.55912 0.61322 Eigenvalues --- 0.67569 1.17560 1.18432 Eigenvectors required to have negative eigenvalues: R10 R16 D85 D83 D34 1 -0.52700 -0.52652 -0.13894 0.13887 0.12765 D53 D35 D56 D75 D95 1 -0.12752 0.12314 -0.12300 0.12250 -0.12229 RFO step: Lambda0=9.497091027D-05 Lambda=-4.22943181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326520 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87822 0.00026 0.00000 -0.00024 -0.00024 2.87798 R2 2.81647 0.00051 0.00000 0.00028 0.00027 2.81674 R3 2.12793 0.00001 0.00000 0.00012 0.00012 2.12805 R4 2.12109 -0.00006 0.00000 0.00003 0.00003 2.12112 R5 2.81661 0.00050 0.00000 0.00018 0.00017 2.81678 R6 2.12109 -0.00005 0.00000 0.00003 0.00003 2.12112 R7 2.12789 0.00001 0.00000 0.00015 0.00015 2.12804 R8 2.63352 0.00167 0.00000 -0.00140 -0.00140 2.63212 R9 2.08329 0.00008 0.00000 -0.00010 -0.00010 2.08319 R10 4.06829 -0.00106 0.00000 0.01968 0.01967 4.08796 R11 2.63903 -0.00097 0.00000 0.00165 0.00166 2.64070 R12 2.07992 -0.00001 0.00000 -0.00003 -0.00003 2.07988 R13 2.63331 0.00169 0.00000 -0.00126 -0.00126 2.63205 R14 2.07992 -0.00001 0.00000 -0.00004 -0.00004 2.07989 R15 2.08322 0.00009 0.00000 -0.00005 -0.00005 2.08317 R16 4.07186 -0.00111 0.00000 0.01724 0.01723 4.08908 R17 4.21069 0.00006 0.00000 0.00532 0.00533 4.21602 R18 4.21087 0.00005 0.00000 0.00502 0.00503 4.21590 R19 2.81403 0.00020 0.00000 0.00037 0.00037 2.81439 R20 2.66224 0.00036 0.00000 0.00032 0.00031 2.66255 R21 2.30665 -0.00002 0.00000 -0.00015 -0.00015 2.30650 R22 2.66233 0.00174 0.00000 -0.00105 -0.00106 2.66127 R23 2.06560 0.00011 0.00000 -0.00028 -0.00027 2.06533 R24 2.81371 0.00022 0.00000 0.00059 0.00059 2.81431 R25 2.06548 0.00012 0.00000 -0.00019 -0.00018 2.06530 R26 2.66239 0.00035 0.00000 0.00021 0.00020 2.66260 R27 2.30666 -0.00002 0.00000 -0.00015 -0.00015 2.30651 A1 1.98081 0.00002 0.00000 0.00139 0.00138 1.98219 A2 1.90420 -0.00009 0.00000 -0.00041 -0.00040 1.90379 A3 1.91904 0.00011 0.00000 -0.00026 -0.00025 1.91878 A4 1.87577 0.00011 0.00000 -0.00031 -0.00031 1.87546 A5 1.92104 -0.00013 0.00000 0.00018 0.00018 1.92122 A6 1.85842 -0.00002 0.00000 -0.00074 -0.00074 1.85768 A7 1.98077 0.00003 0.00000 0.00142 0.00141 1.98218 A8 1.91898 0.00010 0.00000 -0.00021 -0.00020 1.91878 A9 1.90423 -0.00009 0.00000 -0.00044 -0.00044 1.90380 A10 1.92095 -0.00012 0.00000 0.00026 0.00025 1.92121 A11 1.87586 0.00010 0.00000 -0.00039 -0.00038 1.87547 A12 1.85848 -0.00002 0.00000 -0.00079 -0.00079 1.85769 A13 2.09135 -0.00006 0.00000 0.00204 0.00202 2.09337 A14 2.02887 0.00004 0.00000 0.00001 0.00000 2.02887 A15 1.65528 0.00014 0.00000 -0.00009 -0.00008 1.65520 A16 2.09307 0.00000 0.00000 0.00093 0.00092 2.09399 A17 1.69559 -0.00010 0.00000 -0.00817 -0.00817 1.68743 A18 1.71081 0.00004 0.00000 0.00095 0.00094 1.71176 A19 2.06204 0.00004 0.00000 0.00147 0.00146 2.06350 A20 2.10685 0.00002 0.00000 0.00035 0.00036 2.10721 A21 2.10107 -0.00004 0.00000 -0.00114 -0.00114 2.09994 A22 2.06207 0.00003 0.00000 0.00145 0.00144 2.06351 A23 2.10103 -0.00004 0.00000 -0.00111 -0.00111 2.09992 A24 2.10688 0.00002 0.00000 0.00033 0.00033 2.10722 A25 2.09148 -0.00007 0.00000 0.00196 0.00195 2.09343 A26 2.02911 0.00003 0.00000 -0.00018 -0.00018 2.02893 A27 1.65466 0.00015 0.00000 0.00031 0.00032 1.65497 A28 2.09335 0.00000 0.00000 0.00071 0.00071 2.09405 A29 1.69502 -0.00010 0.00000 -0.00777 -0.00777 1.68725 A30 1.71036 0.00004 0.00000 0.00135 0.00135 1.71171 A31 1.74516 -0.00010 0.00000 -0.00091 -0.00092 1.74425 A32 1.74483 -0.00010 0.00000 -0.00056 -0.00057 1.74426 A33 1.90303 -0.00009 0.00000 -0.00037 -0.00037 1.90267 A34 2.35188 0.00003 0.00000 0.00013 0.00013 2.35201 A35 2.02823 0.00007 0.00000 0.00024 0.00024 2.02847 A36 1.74648 0.00008 0.00000 -0.00003 -0.00003 1.74644 A37 1.87815 -0.00004 0.00000 -0.00050 -0.00050 1.87765 A38 1.55291 0.00009 0.00000 -0.00801 -0.00800 1.54491 A39 1.86717 -0.00011 0.00000 0.00036 0.00035 1.86752 A40 2.10160 0.00013 0.00000 0.00174 0.00172 2.10332 A41 2.19965 -0.00007 0.00000 0.00260 0.00258 2.20223 A42 1.87778 -0.00003 0.00000 -0.00026 -0.00026 1.87752 A43 1.74595 0.00008 0.00000 0.00042 0.00042 1.74637 A44 1.55220 0.00009 0.00000 -0.00750 -0.00749 1.54471 A45 1.86736 -0.00012 0.00000 0.00020 0.00020 1.86756 A46 2.19999 -0.00008 0.00000 0.00236 0.00234 2.20233 A47 2.10189 0.00013 0.00000 0.00151 0.00149 2.10338 A48 1.90301 -0.00010 0.00000 -0.00035 -0.00035 1.90266 A49 2.35202 0.00003 0.00000 0.00003 0.00002 2.35205 A50 2.02811 0.00007 0.00000 0.00032 0.00032 2.02844 A51 1.88413 0.00042 0.00000 0.00020 0.00019 1.88432 A52 1.82095 -0.00005 0.00000 0.00597 0.00597 1.82693 A53 1.82220 -0.00004 0.00000 0.00503 0.00503 1.82722 D1 -0.00014 0.00000 0.00000 0.00020 0.00020 0.00006 D2 2.15983 -0.00007 0.00000 0.00141 0.00141 2.16123 D3 -2.09120 -0.00009 0.00000 0.00008 0.00008 -2.09112 D4 2.09081 0.00008 0.00000 0.00042 0.00042 2.09123 D5 -2.03241 0.00002 0.00000 0.00163 0.00162 -2.03079 D6 -0.00025 0.00000 0.00000 0.00030 0.00030 0.00005 D7 -2.16029 0.00006 0.00000 -0.00085 -0.00084 -2.16113 D8 -0.00032 0.00000 0.00000 0.00036 0.00036 0.00004 D9 2.03183 -0.00002 0.00000 -0.00097 -0.00096 2.03087 D10 0.56962 0.00000 0.00000 -0.00896 -0.00897 0.56066 D11 -2.96313 -0.00010 0.00000 -0.00210 -0.00211 -2.96524 D12 -1.19390 0.00003 0.00000 -0.00045 -0.00045 -1.19435 D13 -1.53743 0.00003 0.00000 -0.00910 -0.00910 -1.54653 D14 1.21300 -0.00007 0.00000 -0.00224 -0.00224 1.21076 D15 2.98223 0.00006 0.00000 -0.00059 -0.00059 2.98164 D16 2.72868 0.00006 0.00000 -0.00815 -0.00815 2.72053 D17 -0.80407 -0.00003 0.00000 -0.00129 -0.00129 -0.80537 D18 0.96516 0.00010 0.00000 0.00037 0.00036 0.96552 D19 1.60443 0.00015 0.00000 0.00189 0.00188 1.60632 D20 -0.59014 0.00013 0.00000 0.00017 0.00017 -0.58998 D21 -2.61814 0.00008 0.00000 0.00086 0.00085 -2.61729 D22 -0.56954 0.00001 0.00000 0.00875 0.00876 -0.56078 D23 2.96503 0.00009 0.00000 0.00057 0.00058 2.96560 D24 1.19500 -0.00004 0.00000 -0.00045 -0.00045 1.19455 D25 -2.72843 -0.00005 0.00000 0.00780 0.00780 -2.72063 D26 0.80614 0.00003 0.00000 -0.00039 -0.00038 0.80575 D27 -0.96389 -0.00010 0.00000 -0.00141 -0.00141 -0.96529 D28 1.53759 -0.00002 0.00000 0.00882 0.00882 1.54642 D29 -1.21102 0.00006 0.00000 0.00064 0.00064 -1.21038 D30 -2.98105 -0.00007 0.00000 -0.00039 -0.00039 -2.98143 D31 -1.60620 -0.00014 0.00000 -0.00055 -0.00054 -1.60674 D32 0.58822 -0.00012 0.00000 0.00130 0.00131 0.58953 D33 2.61631 -0.00008 0.00000 0.00054 0.00054 2.61686 D34 0.59575 0.00000 0.00000 -0.00943 -0.00944 0.58631 D35 -2.71919 0.00014 0.00000 -0.00506 -0.00506 -2.72426 D36 -2.95332 -0.00007 0.00000 -0.00115 -0.00115 -2.95446 D37 0.01492 0.00006 0.00000 0.00323 0.00323 0.01816 D38 -1.14582 -0.00009 0.00000 -0.00486 -0.00486 -1.15068 D39 1.82242 0.00004 0.00000 -0.00049 -0.00048 1.82193 D40 -3.05485 0.00018 0.00000 0.00098 0.00097 -3.05388 D41 -1.10769 0.00007 0.00000 0.00120 0.00119 -1.10650 D42 1.12114 0.00002 0.00000 0.00078 0.00077 1.12191 D43 -0.94459 0.00013 0.00000 0.00163 0.00162 -0.94297 D44 1.00257 0.00002 0.00000 0.00185 0.00184 1.00441 D45 -3.05179 -0.00003 0.00000 0.00143 0.00142 -3.05036 D46 1.17940 0.00011 0.00000 0.00083 0.00083 1.18023 D47 3.12656 0.00000 0.00000 0.00105 0.00104 3.12761 D48 -0.92779 -0.00005 0.00000 0.00063 0.00063 -0.92716 D49 -0.00041 0.00000 0.00000 0.00033 0.00033 -0.00008 D50 2.96858 0.00015 0.00000 0.00473 0.00473 2.97331 D51 -2.96924 -0.00014 0.00000 -0.00419 -0.00418 -2.97343 D52 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00004 D53 -0.59525 0.00000 0.00000 0.00907 0.00908 -0.58616 D54 2.95195 0.00009 0.00000 0.00215 0.00215 2.95410 D55 1.14528 0.00010 0.00000 0.00520 0.00520 1.15047 D56 2.71956 -0.00014 0.00000 0.00480 0.00481 2.72437 D57 -0.01643 -0.00005 0.00000 -0.00212 -0.00213 -0.01856 D58 -1.82310 -0.00004 0.00000 0.00092 0.00092 -1.82218 D59 1.10837 -0.00007 0.00000 -0.00173 -0.00172 1.10665 D60 3.05541 -0.00018 0.00000 -0.00141 -0.00141 3.05400 D61 -1.12046 -0.00002 0.00000 -0.00130 -0.00130 -1.12176 D62 -1.00180 -0.00002 0.00000 -0.00246 -0.00244 -1.00425 D63 0.94524 -0.00013 0.00000 -0.00214 -0.00213 0.94310 D64 3.05255 0.00004 0.00000 -0.00203 -0.00203 3.05052 D65 -3.12584 0.00000 0.00000 -0.00162 -0.00162 -3.12746 D66 -1.17880 -0.00011 0.00000 -0.00131 -0.00131 -1.18011 D67 0.92851 0.00005 0.00000 -0.00120 -0.00120 0.92731 D68 0.34834 -0.00014 0.00000 0.00459 0.00458 0.35292 D69 -0.34690 0.00014 0.00000 -0.00577 -0.00577 -0.35267 D70 1.94829 -0.00005 0.00000 0.00132 0.00131 1.94960 D71 -0.00742 0.00000 0.00000 0.00176 0.00176 -0.00566 D72 -2.68087 0.00013 0.00000 -0.00777 -0.00778 -2.68865 D73 -1.20351 -0.00004 0.00000 0.00122 0.00122 -1.20230 D74 3.12396 0.00001 0.00000 0.00166 0.00166 3.12563 D75 0.45051 0.00014 0.00000 -0.00787 -0.00787 0.44264 D76 0.01181 0.00001 0.00000 -0.00265 -0.00265 0.00917 D77 -3.12170 0.00000 0.00000 -0.00257 -0.00257 -3.12427 D78 -0.00044 0.00000 0.00000 0.00035 0.00035 -0.00009 D79 -1.86339 -0.00003 0.00000 -0.00011 -0.00010 -1.86349 D80 1.77848 0.00005 0.00000 -0.00868 -0.00869 1.76979 D81 1.86319 0.00002 0.00000 0.00025 0.00025 1.86344 D82 0.00024 0.00000 0.00000 -0.00020 -0.00020 0.00004 D83 -2.64109 0.00008 0.00000 -0.00878 -0.00879 -2.64987 D84 -1.78042 -0.00005 0.00000 0.01012 0.01013 -1.77029 D85 2.63982 -0.00007 0.00000 0.00967 0.00968 2.64949 D86 -0.00151 0.00001 0.00000 0.00110 0.00110 -0.00041 D87 -0.67695 -0.00008 0.00000 -0.00088 -0.00088 -0.67783 D88 -2.44115 -0.00024 0.00000 0.00376 0.00376 -2.43739 D89 1.26334 -0.00008 0.00000 -0.00701 -0.00703 1.25631 D90 -1.94813 0.00005 0.00000 -0.00137 -0.00137 -1.94950 D91 1.20373 0.00004 0.00000 -0.00134 -0.00134 1.20239 D92 0.00702 0.00001 0.00000 -0.00142 -0.00142 0.00560 D93 -3.12430 0.00000 0.00000 -0.00139 -0.00139 -3.12569 D94 2.68211 -0.00013 0.00000 0.00690 0.00690 2.68902 D95 -0.44921 -0.00014 0.00000 0.00693 0.00693 -0.44228 D96 0.67615 0.00008 0.00000 0.00153 0.00153 0.67768 D97 -1.26323 0.00008 0.00000 0.00704 0.00706 -1.25617 D98 2.43933 0.00024 0.00000 -0.00230 -0.00230 2.43704 D99 -0.01167 -0.00001 0.00000 0.00252 0.00252 -0.00915 D100 3.12180 -0.00001 0.00000 0.00249 0.00250 3.12429 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.013324 0.001800 NO RMS Displacement 0.003268 0.001200 NO Predicted change in Energy= 2.641449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404888 -0.759194 -0.501870 2 6 0 -2.403246 0.763763 -0.501768 3 6 0 -1.299018 1.358566 0.303656 4 6 0 -0.833292 0.699150 1.438699 5 6 0 -0.834796 -0.698246 1.438598 6 6 0 -1.302019 -1.356491 0.303532 7 1 0 -3.377076 -1.126276 -0.068010 8 1 0 -2.360566 1.146550 -1.556068 9 1 0 -1.149301 2.445589 0.197829 10 1 0 -0.329515 1.254136 2.244663 11 1 0 -0.332176 -1.254420 2.244469 12 1 0 -1.154375 -2.443751 0.197330 13 1 0 -3.374614 1.132884 -0.067814 14 1 0 -2.362996 -1.141933 -1.556217 15 6 0 1.468906 1.138053 -0.256431 16 6 0 0.272937 0.703949 -1.030554 17 6 0 0.271577 -0.704334 -1.030909 18 6 0 1.466624 -1.141186 -0.256998 19 8 0 2.159154 -0.002356 0.199851 20 1 0 -0.152561 1.349714 -1.802841 21 1 0 -0.155449 -1.348963 -1.803279 22 8 0 1.950283 -2.221708 0.040140 23 8 0 1.954696 2.217484 0.041191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522959 0.000000 3 C 2.521256 1.490576 0.000000 4 C 2.891797 2.496866 1.392857 0.000000 5 C 2.496862 2.891803 2.394592 1.397397 0.000000 6 C 1.490556 2.521248 2.715059 2.394571 1.392823 7 H 1.126114 2.169963 3.260506 3.474649 2.986011 8 H 2.178339 1.122451 2.151838 3.391365 3.833963 9 H 3.512366 2.211414 1.102376 2.165564 3.394425 10 H 3.987997 3.476163 2.172177 1.100628 2.171831 11 H 3.476170 3.988008 3.395473 2.171824 1.100629 12 H 2.211424 3.512345 3.806553 3.394395 2.165563 13 H 2.169962 1.126110 2.120618 2.985971 3.474621 14 H 1.122449 2.178339 3.292974 3.833941 3.391338 15 C 4.320425 3.897927 2.832618 2.892441 3.398847 16 C 3.096941 2.728579 2.163258 2.705730 3.047939 17 C 2.728802 3.096769 2.916057 3.047863 2.706024 18 C 3.898011 4.320259 3.769864 3.398800 2.892711 19 O 4.679284 4.679177 3.717773 3.313848 3.313984 20 H 3.348582 2.664903 2.398285 3.375531 3.894420 21 H 2.664858 3.348154 3.616302 3.894183 3.375605 22 O 4.626040 5.306592 4.842083 4.270325 3.468903 23 O 5.306741 4.625987 3.375393 3.468608 4.270303 6 7 8 9 10 6 C 0.000000 7 H 2.120591 0.000000 8 H 3.293000 2.900577 0.000000 9 H 3.806614 4.218041 2.496162 0.000000 10 H 3.395457 4.505824 4.310720 2.506220 0.000000 11 H 2.172153 3.825624 4.931846 4.306564 2.508558 12 H 1.102367 2.597412 4.173675 4.889343 4.306546 13 H 3.260451 2.259161 1.800939 2.597264 3.825557 14 H 2.151831 1.800935 2.288484 4.173734 4.931824 15 C 3.770190 5.352217 4.044005 2.961588 3.082737 16 C 2.916451 4.195094 2.721653 2.562225 3.375308 17 C 2.163850 3.797089 3.260328 3.667520 3.863456 18 C 2.833008 4.847409 4.644212 4.462610 3.901538 19 O 3.718084 5.655510 4.983082 4.115618 3.457383 20 H 3.616851 4.420143 2.231022 2.489400 4.052498 21 H 2.398610 3.666010 3.339347 4.403499 4.815835 22 O 3.375714 5.439893 5.698812 5.604993 4.705199 23 O 4.842345 6.294477 4.724364 3.116306 3.316767 11 12 13 14 15 11 H 0.000000 12 H 2.506252 0.000000 13 H 4.505808 4.218067 0.000000 14 H 4.310696 2.496082 2.900605 0.000000 15 C 3.901579 4.462827 4.847194 4.644487 0.000000 16 C 3.863566 3.667824 3.796773 3.260636 1.489313 17 C 3.375680 2.562710 4.194953 2.721841 2.329764 18 C 3.083154 2.961879 5.352082 4.044004 2.279241 19 O 3.457578 4.115810 5.655352 4.983197 1.408961 20 H 4.816066 4.403941 3.665919 3.339933 2.250630 21 H 4.052706 2.489749 4.419777 2.230957 3.349107 22 O 3.317277 3.116555 6.294401 4.724262 3.407004 23 O 4.705138 5.605159 5.439649 5.699111 1.220549 16 17 18 19 20 16 C 0.000000 17 C 1.408283 0.000000 18 C 2.329764 1.489267 0.000000 19 O 2.360207 2.360189 1.408986 0.000000 20 H 1.092926 2.234924 3.349026 3.344084 0.000000 21 H 2.234964 1.092910 2.250617 3.344139 2.698679 22 O 3.538269 2.503523 1.220551 2.234873 4.535812 23 O 2.503545 3.538263 3.407021 2.234875 2.931554 21 22 23 21 H 0.000000 22 O 2.931550 0.000000 23 O 4.535893 4.439194 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 2.402469 0.761374 -0.515934 2 6 0 2.402246 -0.761585 -0.516114 3 6 0 1.304376 -1.357568 0.297090 4 6 0 0.846184 -0.698798 1.435569 5 6 0 0.846385 0.698599 1.435727 6 6 0 1.304845 1.357491 0.297468 7 1 0 3.377400 1.129281 -0.088982 8 1 0 2.352367 -1.144214 -1.570155 9 1 0 1.154916 -2.444710 0.192129 10 1 0 0.348714 -1.254404 2.245017 11 1 0 0.349036 1.254154 2.245287 12 1 0 1.155431 2.444633 0.192537 13 1 0 3.377045 -1.129880 -0.089205 14 1 0 2.352664 1.144270 -1.569880 15 6 0 -1.467696 -1.139533 -0.243100 16 6 0 -0.277712 -0.704169 -1.025692 17 6 0 -0.277667 0.704114 -1.025785 18 6 0 -1.467543 1.139707 -0.243243 19 8 0 -2.155718 0.000146 0.218339 20 1 0 0.142840 -1.349393 -1.801133 21 1 0 0.143210 1.349286 -1.801071 22 8 0 -1.950066 2.219722 0.057563 23 8 0 -1.950334 -2.219472 0.057789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578924 0.8576431 0.6506241 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5863883421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000190 -0.000108 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515052598878E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9989 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 0.000081758 0.000002468 -0.000004292 2 6 0.000084944 -0.000002425 -0.000004231 3 6 -0.000208593 -0.000022450 0.000327136 4 6 -0.000107508 0.000233100 -0.000100340 5 6 -0.000102657 -0.000229695 -0.000095609 6 6 -0.000185836 0.000029782 0.000301447 7 1 0.000006900 -0.000003264 0.000009285 8 1 -0.000008002 0.000002809 0.000006691 9 1 0.000031280 -0.000021105 -0.000022996 10 1 0.000030031 0.000000988 -0.000010835 11 1 0.000030436 -0.000000952 -0.000011140 12 1 0.000028600 0.000019256 -0.000021419 13 1 0.000006954 0.000003357 0.000009914 14 1 -0.000007175 -0.000003588 0.000005607 15 6 -0.000067561 -0.000037670 0.000011437 16 6 0.000225797 -0.000248371 -0.000213495 17 6 0.000206570 0.000242017 -0.000196592 18 6 -0.000064258 0.000035208 0.000017515 19 8 -0.000003260 -0.000001662 -0.000012345 20 1 0.000003913 -0.000012093 0.000000875 21 1 0.000003238 0.000012952 0.000000947 22 8 0.000007112 -0.000005914 0.000000895 23 8 0.000007315 0.000007252 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327136 RMS 0.000104708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236857 RMS 0.000037713 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 --- -0.05816 0.00085 0.00277 0.00692 0.00772 Eigenvalues --- 0.00847 0.01089 0.01119 0.01249 0.01505 Eigenvalues --- 0.01639 0.01737 0.02032 0.02179 0.02227 Eigenvalues --- 0.02445 0.02669 0.03236 0.03301 0.03344 Eigenvalues --- 0.03439 0.03669 0.03721 0.03832 0.04475 Eigenvalues --- 0.04551 0.05381 0.05779 0.05857 0.06217 Eigenvalues --- 0.06452 0.08574 0.10499 0.11040 0.11176 Eigenvalues --- 0.11856 0.13568 0.15037 0.16498 0.23685 Eigenvalues --- 0.28883 0.29011 0.29070 0.29579 0.32696 Eigenvalues --- 0.32821 0.34041 0.34511 0.35149 0.35593 Eigenvalues --- 0.35596 0.36193 0.37063 0.37232 0.38741 Eigenvalues --- 0.40333 0.41127 0.49533 0.55916 0.61323 Eigenvalues --- 0.67574 1.17560 1.18432 Eigenvectors required to have negative eigenvalues: R10 R16 D85 D83 R22 1 -0.53696 -0.53016 -0.13658 0.13487 0.12582 D34 D53 D35 D56 R11 1 0.12445 -0.12371 0.12005 -0.11931 -0.11854 RFO step: Lambda0=2.310393103D-06 Lambda=-1.36869545D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067053 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87798 -0.00003 0.00000 0.00002 0.00002 2.87799 R2 2.81674 -0.00007 0.00000 -0.00006 -0.00006 2.81668 R3 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R4 2.12112 0.00001 0.00000 -0.00004 -0.00004 2.12108 R5 2.81678 -0.00007 0.00000 -0.00008 -0.00008 2.81670 R6 2.12112 0.00001 0.00000 -0.00004 -0.00004 2.12108 R7 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R8 2.63212 -0.00016 0.00000 0.00038 0.00038 2.63250 R9 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R10 4.08796 0.00024 0.00000 -0.00189 -0.00189 4.08608 R11 2.64070 0.00015 0.00000 -0.00030 -0.00030 2.64039 R12 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R13 2.63205 -0.00015 0.00000 0.00042 0.00042 2.63247 R14 2.07989 0.00001 0.00000 0.00001 0.00001 2.07989 R15 2.08317 -0.00001 0.00000 0.00000 0.00000 2.08317 R16 4.08908 0.00022 0.00000 -0.00260 -0.00260 4.08648 R17 4.21602 0.00001 0.00000 0.00156 0.00156 4.21758 R18 4.21590 0.00001 0.00000 0.00146 0.00146 4.21736 R19 2.81439 -0.00004 0.00000 -0.00014 -0.00014 2.81425 R20 2.66255 -0.00004 0.00000 0.00000 0.00000 2.66255 R21 2.30650 0.00001 0.00000 0.00003 0.00003 2.30654 R22 2.66127 -0.00017 0.00000 0.00037 0.00037 2.66164 R23 2.06533 -0.00001 0.00000 0.00001 0.00001 2.06534 R24 2.81431 -0.00004 0.00000 -0.00009 -0.00009 2.81422 R25 2.06530 -0.00001 0.00000 0.00003 0.00003 2.06533 R26 2.66260 -0.00004 0.00000 -0.00003 -0.00003 2.66257 R27 2.30651 0.00001 0.00000 0.00003 0.00003 2.30654 A1 1.98219 0.00001 0.00000 -0.00019 -0.00019 1.98200 A2 1.90379 0.00001 0.00000 0.00000 0.00000 1.90379 A3 1.91878 -0.00002 0.00000 0.00010 0.00010 1.91888 A4 1.87546 -0.00002 0.00000 0.00002 0.00002 1.87547 A5 1.92122 0.00002 0.00000 0.00007 0.00007 1.92129 A6 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A7 1.98218 0.00001 0.00000 -0.00019 -0.00019 1.98199 A8 1.91878 -0.00002 0.00000 0.00011 0.00011 1.91889 A9 1.90380 0.00001 0.00000 0.00000 0.00000 1.90379 A10 1.92121 0.00002 0.00000 0.00008 0.00008 1.92129 A11 1.87547 -0.00002 0.00000 0.00000 0.00000 1.87547 A12 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A13 2.09337 0.00001 0.00000 -0.00035 -0.00035 2.09302 A14 2.02887 0.00000 0.00000 0.00018 0.00018 2.02905 A15 1.65520 -0.00004 0.00000 0.00004 0.00004 1.65524 A16 2.09399 0.00000 0.00000 -0.00008 -0.00008 2.09391 A17 1.68743 0.00004 0.00000 0.00118 0.00118 1.68860 A18 1.71176 -0.00002 0.00000 -0.00061 -0.00061 1.71114 A19 2.06350 -0.00001 0.00000 -0.00023 -0.00023 2.06327 A20 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A21 2.09994 0.00001 0.00000 0.00019 0.00019 2.10012 A22 2.06351 -0.00001 0.00000 -0.00023 -0.00023 2.06328 A23 2.09992 0.00001 0.00000 0.00020 0.00020 2.10012 A24 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716 A25 2.09343 0.00001 0.00000 -0.00036 -0.00036 2.09306 A26 2.02893 0.00000 0.00000 0.00014 0.00014 2.02907 A27 1.65497 -0.00004 0.00000 0.00016 0.00016 1.65513 A28 2.09405 0.00000 0.00000 -0.00012 -0.00012 2.09393 A29 1.68725 0.00004 0.00000 0.00128 0.00128 1.68853 A30 1.71171 -0.00002 0.00000 -0.00059 -0.00059 1.71112 A31 1.74425 0.00003 0.00000 0.00000 0.00000 1.74424 A32 1.74426 0.00003 0.00000 0.00009 0.00009 1.74435 A33 1.90267 0.00001 0.00000 0.00005 0.00005 1.90271 A34 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A35 2.02847 -0.00001 0.00000 -0.00007 -0.00007 2.02840 A36 1.74644 -0.00002 0.00000 -0.00077 -0.00077 1.74567 A37 1.87765 0.00000 0.00000 -0.00003 -0.00003 1.87762 A38 1.54491 0.00000 0.00000 0.00175 0.00175 1.54666 A39 1.86752 0.00001 0.00000 -0.00004 -0.00004 1.86747 A40 2.10332 -0.00001 0.00000 0.00000 0.00000 2.10331 A41 2.20223 0.00000 0.00000 -0.00052 -0.00052 2.20171 A42 1.87752 0.00000 0.00000 0.00003 0.00003 1.87754 A43 1.74637 -0.00002 0.00000 -0.00068 -0.00068 1.74569 A44 1.54471 0.00000 0.00000 0.00188 0.00188 1.54659 A45 1.86756 0.00001 0.00000 -0.00007 -0.00007 1.86749 A46 2.20233 0.00000 0.00000 -0.00058 -0.00058 2.20175 A47 2.10338 -0.00001 0.00000 -0.00006 -0.00006 2.10332 A48 1.90266 0.00001 0.00000 0.00005 0.00005 1.90271 A49 2.35205 0.00000 0.00000 0.00000 0.00000 2.35204 A50 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A51 1.88432 -0.00004 0.00000 0.00002 0.00002 1.88434 A52 1.82693 -0.00001 0.00000 -0.00134 -0.00134 1.82559 A53 1.82722 -0.00001 0.00000 -0.00161 -0.00161 1.82562 D1 0.00006 0.00000 0.00000 0.00007 0.00007 0.00014 D2 2.16123 0.00002 0.00000 0.00012 0.00012 2.16136 D3 -2.09112 0.00001 0.00000 0.00020 0.00020 -2.09092 D4 2.09123 -0.00002 0.00000 -0.00003 -0.00003 2.09120 D5 -2.03079 0.00000 0.00000 0.00002 0.00002 -2.03076 D6 0.00005 0.00000 0.00000 0.00010 0.00010 0.00014 D7 -2.16113 -0.00002 0.00000 0.00005 0.00005 -2.16109 D8 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D9 2.03087 0.00000 0.00000 0.00017 0.00017 2.03104 D10 0.56066 0.00000 0.00000 0.00139 0.00139 0.56204 D11 -2.96524 0.00002 0.00000 0.00041 0.00041 -2.96482 D12 -1.19435 -0.00002 0.00000 -0.00014 -0.00014 -1.19449 D13 -1.54653 0.00000 0.00000 0.00149 0.00149 -1.54504 D14 1.21076 0.00002 0.00000 0.00052 0.00052 1.21128 D15 2.98164 -0.00002 0.00000 -0.00004 -0.00004 2.98161 D16 2.72053 0.00000 0.00000 0.00143 0.00143 2.72196 D17 -0.80537 0.00001 0.00000 0.00045 0.00045 -0.80491 D18 0.96552 -0.00002 0.00000 -0.00010 -0.00010 0.96542 D19 1.60632 -0.00002 0.00000 -0.00009 -0.00009 1.60622 D20 -0.58998 -0.00003 0.00000 0.00003 0.00003 -0.58994 D21 -2.61729 -0.00001 0.00000 -0.00003 -0.00003 -2.61732 D22 -0.56078 0.00000 0.00000 -0.00148 -0.00148 -0.56226 D23 2.96560 -0.00002 0.00000 -0.00078 -0.00078 2.96482 D24 1.19455 0.00002 0.00000 -0.00014 -0.00014 1.19441 D25 -2.72063 0.00000 0.00000 -0.00154 -0.00154 -2.72217 D26 0.80575 -0.00001 0.00000 -0.00084 -0.00084 0.80491 D27 -0.96529 0.00002 0.00000 -0.00021 -0.00021 -0.96550 D28 1.54642 0.00000 0.00000 -0.00160 -0.00160 1.54482 D29 -1.21038 -0.00002 0.00000 -0.00090 -0.00090 -1.21128 D30 -2.98143 0.00002 0.00000 -0.00026 -0.00026 -2.98169 D31 -1.60674 0.00002 0.00000 0.00051 0.00052 -1.60622 D32 0.58953 0.00003 0.00000 0.00041 0.00041 0.58994 D33 2.61686 0.00002 0.00000 0.00046 0.00046 2.61731 D34 0.58631 0.00000 0.00000 0.00145 0.00145 0.58776 D35 -2.72426 -0.00003 0.00000 0.00086 0.00086 -2.72340 D36 -2.95446 0.00002 0.00000 0.00078 0.00078 -2.95368 D37 0.01816 -0.00001 0.00000 0.00019 0.00019 0.01835 D38 -1.15068 0.00002 0.00000 0.00076 0.00076 -1.14992 D39 1.82193 0.00000 0.00000 0.00018 0.00018 1.82211 D40 -3.05388 -0.00001 0.00000 0.00013 0.00013 -3.05375 D41 -1.10650 -0.00001 0.00000 -0.00025 -0.00025 -1.10675 D42 1.12191 0.00000 0.00000 -0.00015 -0.00015 1.12177 D43 -0.94297 -0.00001 0.00000 -0.00002 -0.00002 -0.94299 D44 1.00441 0.00000 0.00000 -0.00039 -0.00039 1.00401 D45 -3.05036 0.00000 0.00000 -0.00029 -0.00029 -3.05066 D46 1.18023 -0.00001 0.00000 0.00004 0.00004 1.18027 D47 3.12761 0.00000 0.00000 -0.00034 -0.00034 3.12727 D48 -0.92716 0.00000 0.00000 -0.00024 -0.00024 -0.92740 D49 -0.00008 0.00000 0.00000 0.00008 0.00008 -0.00001 D50 2.97331 -0.00002 0.00000 -0.00057 -0.00057 2.97274 D51 -2.97343 0.00002 0.00000 0.00069 0.00069 -2.97274 D52 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D53 -0.58616 0.00000 0.00000 -0.00152 -0.00152 -0.58768 D54 2.95410 -0.00001 0.00000 -0.00056 -0.00056 2.95353 D55 1.15047 -0.00001 0.00000 -0.00063 -0.00063 1.14984 D56 2.72437 0.00002 0.00000 -0.00090 -0.00090 2.72347 D57 -0.01856 0.00001 0.00000 0.00006 0.00006 -0.01850 D58 -1.82218 0.00001 0.00000 -0.00001 -0.00001 -1.82220 D59 1.10665 0.00001 0.00000 0.00008 0.00008 1.10673 D60 3.05400 0.00001 0.00000 -0.00027 -0.00027 3.05373 D61 -1.12176 0.00000 0.00000 -0.00002 -0.00002 -1.12179 D62 -1.00425 0.00000 0.00000 0.00020 0.00020 -1.00405 D63 0.94310 0.00001 0.00000 -0.00015 -0.00015 0.94296 D64 3.05052 0.00000 0.00000 0.00010 0.00010 3.05063 D65 -3.12746 0.00000 0.00000 0.00015 0.00015 -3.12730 D66 -1.18011 0.00001 0.00000 -0.00019 -0.00019 -1.18030 D67 0.92731 0.00000 0.00000 0.00006 0.00006 0.92737 D68 0.35292 0.00002 0.00000 -0.00153 -0.00153 0.35139 D69 -0.35267 -0.00002 0.00000 0.00115 0.00115 -0.35152 D70 1.94960 0.00000 0.00000 -0.00039 -0.00039 1.94921 D71 -0.00566 0.00000 0.00000 -0.00004 -0.00004 -0.00570 D72 -2.68865 -0.00001 0.00000 0.00121 0.00121 -2.68744 D73 -1.20230 0.00000 0.00000 -0.00028 -0.00028 -1.20258 D74 3.12563 0.00000 0.00000 0.00008 0.00008 3.12570 D75 0.44264 -0.00001 0.00000 0.00132 0.00132 0.44396 D76 0.00917 -0.00001 0.00000 0.00007 0.00007 0.00923 D77 -3.12427 -0.00001 0.00000 -0.00002 -0.00002 -3.12429 D78 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D79 -1.86349 0.00002 0.00000 0.00089 0.00089 -1.86260 D80 1.76979 0.00000 0.00000 0.00235 0.00235 1.77214 D81 1.86344 -0.00002 0.00000 -0.00079 -0.00079 1.86265 D82 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D83 -2.64987 -0.00002 0.00000 0.00145 0.00145 -2.64843 D84 -1.77029 0.00000 0.00000 -0.00194 -0.00194 -1.77223 D85 2.64949 0.00002 0.00000 -0.00116 -0.00116 2.64834 D86 -0.00041 0.00000 0.00000 0.00030 0.00030 -0.00011 D87 -0.67783 0.00002 0.00000 0.00072 0.00072 -0.67711 D88 -2.43739 0.00004 0.00000 0.00058 0.00058 -2.43681 D89 1.25631 0.00002 0.00000 0.00190 0.00190 1.25821 D90 -1.94950 0.00000 0.00000 0.00031 0.00031 -1.94919 D91 1.20239 0.00000 0.00000 0.00020 0.00020 1.20260 D92 0.00560 0.00000 0.00000 0.00005 0.00005 0.00565 D93 -3.12569 0.00000 0.00000 -0.00006 -0.00006 -3.12575 D94 2.68902 0.00001 0.00000 -0.00148 -0.00148 2.68753 D95 -0.44228 0.00001 0.00000 -0.00159 -0.00159 -0.44387 D96 0.67768 -0.00002 0.00000 -0.00051 -0.00051 0.67717 D97 -1.25617 -0.00002 0.00000 -0.00185 -0.00185 -1.25802 D98 2.43704 -0.00004 0.00000 -0.00019 -0.00019 2.43684 D99 -0.00915 0.00001 0.00000 -0.00007 -0.00007 -0.00922 D100 3.12429 0.00001 0.00000 0.00001 0.00001 3.12431 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy= 4.708841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404445 -0.759144 -0.501809 2 6 0 -2.402898 0.763825 -0.501559 3 6 0 -1.298234 1.358347 0.303390 4 6 0 -0.833423 0.699076 1.439139 5 6 0 -0.834903 -0.698159 1.438974 6 6 0 -1.301109 -1.356181 0.303088 7 1 0 -3.376373 -1.126330 -0.067451 8 1 0 -2.360848 1.146822 -1.555786 9 1 0 -1.147837 2.445239 0.197261 10 1 0 -0.329963 1.254216 2.245201 11 1 0 -0.332618 -1.254549 2.244910 12 1 0 -1.152902 -2.443337 0.196627 13 1 0 -3.374017 1.132839 -0.066941 14 1 0 -2.363029 -1.141873 -1.556158 15 6 0 1.467956 1.138035 -0.256414 16 6 0 0.272336 0.703955 -1.030945 17 6 0 0.270958 -0.704524 -1.031168 18 6 0 1.465686 -1.141205 -0.256756 19 8 0 2.157986 -0.002336 0.200294 20 1 0 -0.152124 1.349196 -1.804250 21 1 0 -0.154836 -1.348719 -1.804604 22 8 0 1.949256 -2.221683 0.040760 23 8 0 1.953669 2.217468 0.041398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.521074 1.490532 0.000000 4 C 2.891676 2.496749 1.393059 0.000000 5 C 2.496762 2.891656 2.394462 1.397236 0.000000 6 C 1.490524 2.521075 2.714530 2.394456 1.393046 7 H 1.126116 2.169974 3.260339 3.473977 2.985251 8 H 2.178411 1.122430 2.151842 3.391619 3.834195 9 H 3.512240 2.211489 1.102369 2.165688 3.394221 10 H 3.987877 3.475952 2.172331 1.100631 2.171805 11 H 3.475968 3.987854 3.395459 2.171802 1.100632 12 H 2.211488 3.512241 3.805959 3.394210 2.165685 13 H 2.169972 1.126116 2.120583 2.985138 3.473822 14 H 1.122430 2.178405 3.292842 3.834135 3.391588 15 C 4.319143 3.896619 2.830853 2.892046 3.398398 16 C 3.096093 2.727766 2.162260 2.706296 3.048344 17 C 2.727817 3.096133 2.915279 3.048306 2.706395 18 C 3.896657 4.319145 3.768393 3.398323 2.892144 19 O 4.677765 4.677742 3.715851 3.312891 3.312987 20 H 3.348790 2.665642 2.399124 3.377335 3.895684 21 H 2.665635 3.348813 3.616519 3.895614 3.377354 22 O 4.624728 5.305526 4.840638 4.269613 3.468092 23 O 5.305511 4.624669 3.373663 3.468007 4.269688 6 7 8 9 10 6 C 0.000000 7 H 2.120579 0.000000 8 H 3.292944 2.900630 0.000000 9 H 3.805980 4.218122 2.496088 0.000000 10 H 3.395453 4.505106 4.310862 2.506295 0.000000 11 H 2.172320 3.824643 4.932097 4.306493 2.508767 12 H 1.102365 2.597705 4.173647 4.888579 4.306481 13 H 3.260228 2.259170 1.800934 2.597705 3.824526 14 H 2.151836 1.800932 2.288696 4.173552 4.932031 15 C 3.768538 5.350755 4.043289 2.959219 3.082870 16 C 2.915396 4.194203 2.721258 2.560752 3.376194 17 C 2.162474 3.796011 3.260231 3.666473 3.864242 18 C 2.831042 4.845782 4.643804 4.460854 3.901562 19 O 3.716020 5.653688 4.982393 4.113284 3.456944 20 H 3.616642 4.420461 2.231849 2.489739 4.054467 21 H 2.399242 3.666805 3.340079 4.403139 4.817350 22 O 3.373838 5.438183 5.698489 5.603270 4.704920 23 O 4.840767 6.293027 4.723593 3.113762 3.316561 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 4.504929 4.218039 0.000000 14 H 4.310844 2.496092 2.900720 0.000000 15 C 3.901685 4.460983 4.845682 4.643679 0.000000 16 C 3.864315 3.666562 3.795936 3.260073 1.489238 17 C 3.376317 2.560924 4.194220 2.721172 2.329822 18 C 3.083030 2.959410 5.350704 4.043205 2.279241 19 O 3.457109 4.113451 5.653592 4.982293 1.408961 20 H 4.817443 4.403223 3.666830 3.339921 2.250565 21 H 4.054508 2.489829 4.420490 2.231731 3.348775 22 O 3.316711 3.113969 6.292984 4.723551 3.407002 23 O 4.705048 5.603390 5.438051 5.698354 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408479 0.000000 18 C 2.329822 1.489221 0.000000 19 O 2.360185 2.360178 1.408970 0.000000 20 H 1.092933 2.234820 3.348753 3.343866 0.000000 21 H 2.234837 1.092928 2.250553 3.343877 2.697917 22 O 3.538356 2.503494 1.220568 2.234842 4.535530 23 O 2.503502 3.538354 3.407009 2.234843 2.931668 21 22 23 21 H 0.000000 22 O 2.931661 0.000000 23 O 4.535550 4.439153 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 2.401745 0.761423 -0.515792 2 6 0 2.401699 -0.761546 -0.515743 3 6 0 1.303348 -1.357264 0.296925 4 6 0 0.845942 -0.698601 1.436028 5 6 0 0.846045 0.698635 1.436048 6 6 0 1.303550 1.357266 0.296981 7 1 0 3.376363 1.129508 -0.088275 8 1 0 2.352562 -1.144446 -1.569699 9 1 0 1.153273 -2.444289 0.191712 10 1 0 0.348748 -1.254344 2.245557 11 1 0 0.348933 1.254423 2.245597 12 1 0 1.153522 2.444289 0.191724 13 1 0 3.376234 -1.129662 -0.088063 14 1 0 2.352488 1.144250 -1.569767 15 6 0 -1.466952 -1.139602 -0.243249 16 6 0 -0.277273 -0.704242 -1.026165 17 6 0 -0.277284 0.704238 -1.026202 18 6 0 -1.466928 1.139639 -0.243289 19 8 0 -2.154853 0.000028 0.218492 20 1 0 0.142335 -1.348962 -1.802546 21 1 0 0.142390 1.348955 -1.802543 22 8 0 -1.949441 2.219600 0.057794 23 8 0 -1.949482 -2.219553 0.057844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578040 0.8581248 0.6509655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6245414714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000026 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047979247E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9989 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 -0.000003334 0.000003475 -0.000000515 2 6 -0.000001242 -0.000003075 -0.000000626 3 6 -0.000006436 0.000000865 0.000014281 4 6 -0.000005338 0.000010933 -0.000001185 5 6 -0.000002945 -0.000009928 0.000000751 6 6 0.000002792 0.000001897 0.000003811 7 1 -0.000000001 0.000001781 0.000001155 8 1 -0.000001355 -0.000000137 -0.000001006 9 1 0.000001519 -0.000000909 -0.000000160 10 1 -0.000000118 0.000000460 -0.000000026 11 1 0.000000019 -0.000000462 -0.000000126 12 1 0.000000187 -0.000000250 0.000000786 13 1 0.000000034 -0.000001406 0.000001133 14 1 -0.000001798 -0.000001038 -0.000001500 15 6 0.000002144 -0.000005752 -0.000006273 16 6 0.000004398 0.000005883 -0.000004200 17 6 -0.000003421 -0.000007674 0.000001449 18 6 0.000004189 0.000004694 -0.000003808 19 8 -0.000001032 -0.000000590 -0.000000279 20 1 0.000006766 -0.000001358 -0.000003584 21 1 0.000006146 0.000001962 -0.000003192 22 8 -0.000000645 0.000001076 0.000001385 23 8 -0.000000533 -0.000000449 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014281 RMS 0.000003772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012914 RMS 0.000001734 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 --- -0.05753 0.00088 0.00277 0.00657 0.00770 Eigenvalues --- 0.00817 0.01087 0.01117 0.01253 0.01503 Eigenvalues --- 0.01643 0.01723 0.02036 0.02210 0.02228 Eigenvalues --- 0.02444 0.02668 0.03236 0.03304 0.03344 Eigenvalues --- 0.03439 0.03669 0.03711 0.03831 0.04474 Eigenvalues --- 0.04551 0.05277 0.05779 0.05855 0.06217 Eigenvalues --- 0.06454 0.08574 0.10499 0.11039 0.11176 Eigenvalues --- 0.11855 0.13568 0.15036 0.16498 0.23681 Eigenvalues --- 0.28883 0.29010 0.29070 0.29581 0.32695 Eigenvalues --- 0.32825 0.34041 0.34514 0.35149 0.35593 Eigenvalues --- 0.35597 0.36193 0.37063 0.37231 0.38741 Eigenvalues --- 0.40346 0.41154 0.49543 0.55915 0.61323 Eigenvalues --- 0.67605 1.17560 1.18432 Eigenvectors required to have negative eigenvalues: R10 R16 D85 D83 R22 1 -0.53916 -0.53195 -0.13545 0.13242 0.12615 D34 D53 D10 D22 R11 1 0.12564 -0.12442 0.11895 -0.11813 -0.11765 RFO step: Lambda0=1.284614224D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87799 R2 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R3 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R4 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R5 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R6 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08608 0.00001 0.00000 0.00020 0.00020 4.08628 R11 2.64039 0.00001 0.00000 0.00001 0.00001 2.64041 R12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R13 2.63247 0.00000 0.00000 0.00001 0.00001 2.63249 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08648 0.00001 0.00000 -0.00011 -0.00011 4.08637 R17 4.21758 0.00000 0.00000 0.00021 0.00021 4.21779 R18 4.21736 0.00000 0.00000 0.00039 0.00039 4.21775 R19 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66164 0.00000 0.00000 0.00002 0.00002 2.66166 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.81422 0.00000 0.00000 0.00001 0.00001 2.81423 R25 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R26 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98200 A2 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A3 1.91888 0.00000 0.00000 0.00001 0.00001 1.91890 A4 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A5 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A6 1.85770 0.00000 0.00000 0.00001 0.00001 1.85770 A7 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A8 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A9 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A10 1.92129 0.00000 0.00000 0.00002 0.00002 1.92131 A11 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A12 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A13 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A15 1.65524 0.00000 0.00000 -0.00002 -0.00002 1.65522 A16 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A17 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A18 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A20 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A21 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A22 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A23 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A24 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A25 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09303 A26 2.02907 0.00000 0.00000 0.00001 0.00001 2.02907 A27 1.65513 0.00000 0.00000 0.00006 0.00006 1.65520 A28 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A29 1.68853 0.00000 0.00000 0.00006 0.00006 1.68859 A30 1.71112 0.00000 0.00000 -0.00003 -0.00003 1.71109 A31 1.74424 0.00000 0.00000 0.00002 0.00002 1.74427 A32 1.74435 0.00000 0.00000 -0.00006 -0.00006 1.74429 A33 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A36 1.74567 0.00000 0.00000 0.00005 0.00005 1.74572 A37 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87758 A38 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A39 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A40 2.10331 0.00000 0.00000 -0.00003 -0.00003 2.10329 A41 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A42 1.87754 0.00000 0.00000 0.00002 0.00002 1.87757 A43 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A44 1.54659 0.00000 0.00000 0.00011 0.00011 1.54669 A45 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A46 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20171 A47 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82559 0.00000 0.00000 -0.00007 -0.00007 1.82552 A53 1.82562 0.00000 0.00000 -0.00009 -0.00009 1.82553 D1 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D2 2.16136 0.00000 0.00000 -0.00008 -0.00008 2.16128 D3 -2.09092 0.00000 0.00000 -0.00008 -0.00008 -2.09100 D4 2.09120 0.00000 0.00000 -0.00014 -0.00014 2.09106 D5 -2.03076 0.00000 0.00000 -0.00011 -0.00011 -2.03087 D6 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D7 -2.16109 0.00000 0.00000 -0.00014 -0.00014 -2.16122 D8 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D9 2.03104 0.00000 0.00000 -0.00011 -0.00011 2.03093 D10 0.56204 0.00000 0.00000 0.00014 0.00014 0.56218 D11 -2.96482 0.00000 0.00000 0.00003 0.00003 -2.96479 D12 -1.19449 0.00000 0.00000 0.00003 0.00003 -1.19446 D13 -1.54504 0.00000 0.00000 0.00017 0.00017 -1.54487 D14 1.21128 0.00000 0.00000 0.00007 0.00007 1.21134 D15 2.98161 0.00000 0.00000 0.00007 0.00007 2.98168 D16 2.72196 0.00000 0.00000 0.00016 0.00016 2.72212 D17 -0.80491 0.00000 0.00000 0.00006 0.00006 -0.80485 D18 0.96542 0.00000 0.00000 0.00006 0.00006 0.96548 D19 1.60622 0.00000 0.00000 -0.00002 -0.00002 1.60621 D20 -0.58994 0.00000 0.00000 -0.00003 -0.00003 -0.58997 D21 -2.61732 0.00000 0.00000 -0.00003 -0.00003 -2.61734 D22 -0.56226 0.00000 0.00000 0.00003 0.00003 -0.56222 D23 2.96482 0.00000 0.00000 -0.00003 -0.00003 2.96480 D24 1.19441 0.00000 0.00000 0.00003 0.00003 1.19445 D25 -2.72217 0.00000 0.00000 0.00001 0.00001 -2.72216 D26 0.80491 0.00000 0.00000 -0.00005 -0.00005 0.80486 D27 -0.96550 0.00000 0.00000 0.00001 0.00001 -0.96549 D28 1.54482 0.00000 0.00000 0.00000 0.00000 1.54482 D29 -1.21128 0.00000 0.00000 -0.00006 -0.00006 -1.21134 D30 -2.98169 0.00000 0.00000 0.00000 0.00000 -2.98169 D31 -1.60622 0.00000 0.00000 0.00001 0.00001 -1.60621 D32 0.58994 0.00000 0.00000 0.00003 0.00003 0.58997 D33 2.61731 0.00000 0.00000 0.00003 0.00003 2.61734 D34 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D35 -2.72340 0.00000 0.00000 0.00002 0.00002 -2.72338 D36 -2.95368 0.00000 0.00000 0.00009 0.00009 -2.95359 D37 0.01835 0.00000 0.00000 0.00009 0.00009 0.01844 D38 -1.14992 0.00000 0.00000 0.00004 0.00004 -1.14987 D39 1.82211 0.00000 0.00000 0.00004 0.00004 1.82215 D40 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05375 D41 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D42 1.12177 0.00000 0.00000 0.00002 0.00002 1.12178 D43 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D44 1.00401 0.00000 0.00000 0.00001 0.00001 1.00402 D45 -3.05066 0.00000 0.00000 0.00001 0.00001 -3.05064 D46 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D47 3.12727 0.00000 0.00000 0.00001 0.00001 3.12728 D48 -0.92740 0.00000 0.00000 0.00001 0.00001 -0.92739 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.97274 0.00000 0.00000 -0.00001 -0.00001 2.97273 D51 -2.97274 0.00000 0.00000 0.00000 0.00000 -2.97274 D52 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D53 -0.58768 0.00000 0.00000 -0.00008 -0.00008 -0.58776 D54 2.95353 0.00000 0.00000 0.00003 0.00003 2.95356 D55 1.14984 0.00000 0.00000 0.00002 0.00002 1.14986 D56 2.72347 0.00000 0.00000 -0.00007 -0.00007 2.72339 D57 -0.01850 0.00000 0.00000 0.00003 0.00003 -0.01847 D58 -1.82220 0.00000 0.00000 0.00003 0.00003 -1.82217 D59 1.10673 0.00000 0.00000 0.00000 0.00000 1.10673 D60 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D61 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12179 D62 -1.00405 0.00000 0.00000 0.00002 0.00002 -1.00403 D63 0.94296 0.00000 0.00000 0.00002 0.00002 0.94298 D64 3.05063 0.00000 0.00000 0.00001 0.00001 3.05064 D65 -3.12730 0.00000 0.00000 0.00002 0.00002 -3.12728 D66 -1.18030 0.00000 0.00000 0.00002 0.00002 -1.18028 D67 0.92737 0.00000 0.00000 0.00001 0.00001 0.92738 D68 0.35139 0.00000 0.00000 -0.00001 -0.00001 0.35137 D69 -0.35152 0.00000 0.00000 0.00012 0.00012 -0.35140 D70 1.94921 0.00000 0.00000 0.00001 0.00001 1.94921 D71 -0.00570 0.00000 0.00000 0.00003 0.00003 -0.00567 D72 -2.68744 0.00000 0.00000 0.00009 0.00009 -2.68735 D73 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20253 D74 3.12570 0.00000 0.00000 0.00007 0.00007 3.12577 D75 0.44396 0.00000 0.00000 0.00013 0.00013 0.44409 D76 0.00923 0.00000 0.00000 -0.00003 -0.00003 0.00921 D77 -3.12429 0.00000 0.00000 -0.00006 -0.00006 -3.12435 D78 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D79 -1.86260 0.00000 0.00000 -0.00006 -0.00006 -1.86265 D80 1.77214 0.00000 0.00000 0.00013 0.00013 1.77226 D81 1.86265 0.00000 0.00000 0.00002 0.00002 1.86267 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D83 -2.64843 0.00000 0.00000 0.00016 0.00016 -2.64826 D84 -1.77223 0.00000 0.00000 -0.00005 -0.00005 -1.77228 D85 2.64834 0.00000 0.00000 -0.00009 -0.00009 2.64825 D86 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D87 -0.67711 0.00000 0.00000 0.00003 0.00003 -0.67708 D88 -2.43681 0.00000 0.00000 -0.00005 -0.00005 -2.43687 D89 1.25821 0.00000 0.00000 0.00002 0.00002 1.25823 D90 -1.94919 0.00000 0.00000 -0.00003 -0.00003 -1.94922 D91 1.20260 0.00000 0.00000 -0.00007 -0.00007 1.20253 D92 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D93 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D94 2.68753 0.00000 0.00000 -0.00017 -0.00017 2.68736 D95 -0.44387 0.00000 0.00000 -0.00021 -0.00021 -0.44407 D96 0.67717 0.00000 0.00000 -0.00007 -0.00007 0.67709 D97 -1.25802 0.00000 0.00000 -0.00018 -0.00018 -1.25820 D98 2.43684 0.00000 0.00000 0.00002 0.00002 2.43687 D99 -0.00922 0.00000 0.00000 0.00002 0.00002 -0.00920 D100 3.12431 0.00000 0.00000 0.00005 0.00005 3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.281166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1261 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,17) 2.1625 -DE/DX = 0.0 ! ! R17 R(8,20) 2.2318 -DE/DX = 0.0 ! ! R18 R(14,21) 2.2317 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5603 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0793 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9438 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.4567 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.0817 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.4383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5599 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9443 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.0792 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0817 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.4567 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.4385 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9213 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.2562 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.8382 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.9722 -DE/DX = 0.0 ! ! A17 A(4,3,16) 96.7498 -DE/DX = 0.0 ! ! A18 A(9,3,16) 98.0412 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2165 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.7314 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.3283 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.217 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3279 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.7314 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9238 -DE/DX = 0.0 ! ! A26 A(1,6,12) 116.257 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.8322 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.9734 -DE/DX = 0.0 ! ! A29 A(5,6,17) 96.7458 -DE/DX = 0.0 ! ! A30 A(12,6,17) 98.04 -DE/DX = 0.0 ! ! A31 A(2,8,20) 99.9377 -DE/DX = 0.0 ! ! A32 A(1,14,21) 99.944 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0174 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7613 -DE/DX = 0.0 ! ! A35 A(19,15,23) 116.219 -DE/DX = 0.0 ! ! A36 A(3,16,15) 100.0198 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.5796 -DE/DX = 0.0 ! ! A38 A(3,16,20) 88.617 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5109 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1487 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.5754 -DE/DX = 0.0 ! ! A43 A(6,17,18) 100.0207 -DE/DX = 0.0 ! ! A44 A(6,17,21) 88.6129 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9993 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.151 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5116 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0174 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7621 -DE/DX = 0.0 ! ! A50 A(19,18,22) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9646 -DE/DX = 0.0 ! ! A52 A(8,20,16) 104.5984 -DE/DX = 0.0 ! ! A53 A(14,21,17) 104.6 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0078 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.8366 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -119.801 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 119.817 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.3541 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0082 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -123.8211 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0078 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 116.3701 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.2027 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.8719 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -68.4393 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -88.5243 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 69.401 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 170.8336 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 155.9566 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -46.1181 -DE/DX = 0.0 ! ! D18 D(14,1,6,17) 55.3145 -DE/DX = 0.0 ! ! D19 D(2,1,14,21) 92.0298 -DE/DX = 0.0 ! ! D20 D(6,1,14,21) -33.8012 -DE/DX = 0.0 ! ! D21 D(7,1,14,21) -149.9612 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -32.215 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 169.8719 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 68.4349 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -155.969 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 46.1179 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) -55.3191 -DE/DX = 0.0 ! ! D28 D(13,2,3,4) 88.5117 -DE/DX = 0.0 ! ! D29 D(13,2,3,9) -69.4015 -DE/DX = 0.0 ! ! D30 D(13,2,3,16) -170.8384 -DE/DX = 0.0 ! ! D31 D(1,2,8,20) -92.0298 -DE/DX = 0.0 ! ! D32 D(3,2,8,20) 33.801 -DE/DX = 0.0 ! ! D33 D(13,2,8,20) 149.961 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 33.6761 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -156.0392 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -169.2333 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 1.0514 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -65.8855 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) 104.3992 -DE/DX = 0.0 ! ! D40 D(2,3,16,15) -174.967 -DE/DX = 0.0 ! ! D41 D(2,3,16,17) -63.4119 -DE/DX = 0.0 ! ! D42 D(2,3,16,20) 64.2726 -DE/DX = 0.0 ! ! D43 D(4,3,16,15) -54.0293 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 57.5258 -DE/DX = 0.0 ! ! D45 D(4,3,16,20) -174.7897 -DE/DX = 0.0 ! ! D46 D(9,3,16,15) 67.6243 -DE/DX = 0.0 ! ! D47 D(9,3,16,17) 179.1794 -DE/DX = 0.0 ! ! D48 D(9,3,16,20) -53.1361 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 170.3254 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) -170.3256 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.6718 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 169.225 -DE/DX = 0.0 ! ! D55 D(4,5,6,17) 65.8808 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 156.0431 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) -1.06 -DE/DX = 0.0 ! ! D58 D(11,5,6,17) -104.4043 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 63.4107 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) 174.9658 -DE/DX = 0.0 ! ! D61 D(1,6,17,21) -64.2737 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -57.5276 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) 54.0275 -DE/DX = 0.0 ! ! D64 D(5,6,17,21) 174.7879 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -179.1812 -DE/DX = 0.0 ! ! D66 D(12,6,17,18) -67.6261 -DE/DX = 0.0 ! ! D67 D(12,6,17,21) 53.1344 -DE/DX = 0.0 ! ! D68 D(2,8,20,16) 20.133 -DE/DX = 0.0 ! ! D69 D(1,14,21,17) -20.1406 -DE/DX = 0.0 ! ! D70 D(19,15,16,3) 111.6814 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -0.3264 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -153.9789 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) -68.9026 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) 179.0897 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) 25.4372 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 0.5291 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) -179.0087 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) 0.0012 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) -106.719 -DE/DX = 0.0 ! ! D80 D(3,16,17,21) 101.5359 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) 106.7218 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0016 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -151.7436 -DE/DX = 0.0 ! ! D84 D(20,16,17,6) -101.5412 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 151.7386 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0065 -DE/DX = 0.0 ! ! D87 D(3,16,20,8) -38.7957 -DE/DX = 0.0 ! ! D88 D(15,16,20,8) -139.6192 -DE/DX = 0.0 ! ! D89 D(17,16,20,8) 72.0903 -DE/DX = 0.0 ! ! D90 D(6,17,18,19) -111.6801 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) 68.9039 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 0.3237 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) -179.0923 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 153.9842 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) -25.4318 -DE/DX = 0.0 ! ! D96 D(6,17,21,14) 38.7988 -DE/DX = 0.0 ! ! D97 D(16,17,21,14) -72.0793 -DE/DX = 0.0 ! ! D98 D(18,17,21,14) 139.6209 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5281 -DE/DX = 0.0 ! ! D100 D(22,18,19,15) 179.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404445 -0.759144 -0.501809 2 6 0 -2.402898 0.763825 -0.501559 3 6 0 -1.298234 1.358347 0.303390 4 6 0 -0.833423 0.699076 1.439139 5 6 0 -0.834903 -0.698159 1.438974 6 6 0 -1.301109 -1.356181 0.303088 7 1 0 -3.376373 -1.126330 -0.067451 8 1 0 -2.360848 1.146822 -1.555786 9 1 0 -1.147837 2.445239 0.197261 10 1 0 -0.329963 1.254216 2.245201 11 1 0 -0.332618 -1.254549 2.244910 12 1 0 -1.152902 -2.443337 0.196627 13 1 0 -3.374017 1.132839 -0.066941 14 1 0 -2.363029 -1.141873 -1.556158 15 6 0 1.467956 1.138035 -0.256414 16 6 0 0.272336 0.703955 -1.030945 17 6 0 0.270958 -0.704524 -1.031168 18 6 0 1.465686 -1.141205 -0.256756 19 8 0 2.157986 -0.002336 0.200294 20 1 0 -0.152124 1.349196 -1.804250 21 1 0 -0.154836 -1.348719 -1.804604 22 8 0 1.949256 -2.221683 0.040760 23 8 0 1.953669 2.217468 0.041398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.521074 1.490532 0.000000 4 C 2.891676 2.496749 1.393059 0.000000 5 C 2.496762 2.891656 2.394462 1.397236 0.000000 6 C 1.490524 2.521075 2.714530 2.394456 1.393046 7 H 1.126116 2.169974 3.260339 3.473977 2.985251 8 H 2.178411 1.122430 2.151842 3.391619 3.834195 9 H 3.512240 2.211489 1.102369 2.165688 3.394221 10 H 3.987877 3.475952 2.172331 1.100631 2.171805 11 H 3.475968 3.987854 3.395459 2.171802 1.100632 12 H 2.211488 3.512241 3.805959 3.394210 2.165685 13 H 2.169972 1.126116 2.120583 2.985138 3.473822 14 H 1.122430 2.178405 3.292842 3.834135 3.391588 15 C 4.319143 3.896619 2.830853 2.892046 3.398398 16 C 3.096093 2.727766 2.162260 2.706296 3.048344 17 C 2.727817 3.096133 2.915279 3.048306 2.706395 18 C 3.896657 4.319145 3.768393 3.398323 2.892144 19 O 4.677765 4.677742 3.715851 3.312891 3.312987 20 H 3.348790 2.665642 2.399124 3.377335 3.895684 21 H 2.665635 3.348813 3.616519 3.895614 3.377354 22 O 4.624728 5.305526 4.840638 4.269613 3.468092 23 O 5.305511 4.624669 3.373663 3.468007 4.269688 6 7 8 9 10 6 C 0.000000 7 H 2.120579 0.000000 8 H 3.292944 2.900630 0.000000 9 H 3.805980 4.218122 2.496088 0.000000 10 H 3.395453 4.505106 4.310862 2.506295 0.000000 11 H 2.172320 3.824643 4.932097 4.306493 2.508767 12 H 1.102365 2.597705 4.173647 4.888579 4.306481 13 H 3.260228 2.259170 1.800934 2.597705 3.824526 14 H 2.151836 1.800932 2.288696 4.173552 4.932031 15 C 3.768538 5.350755 4.043289 2.959219 3.082870 16 C 2.915396 4.194203 2.721258 2.560752 3.376194 17 C 2.162474 3.796011 3.260231 3.666473 3.864242 18 C 2.831042 4.845782 4.643804 4.460854 3.901562 19 O 3.716020 5.653688 4.982393 4.113284 3.456944 20 H 3.616642 4.420461 2.231849 2.489739 4.054467 21 H 2.399242 3.666805 3.340079 4.403139 4.817350 22 O 3.373838 5.438183 5.698489 5.603270 4.704920 23 O 4.840767 6.293027 4.723593 3.113762 3.316561 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 4.504929 4.218039 0.000000 14 H 4.310844 2.496092 2.900720 0.000000 15 C 3.901685 4.460983 4.845682 4.643679 0.000000 16 C 3.864315 3.666562 3.795936 3.260073 1.489238 17 C 3.376317 2.560924 4.194220 2.721172 2.329822 18 C 3.083030 2.959410 5.350704 4.043205 2.279241 19 O 3.457109 4.113451 5.653592 4.982293 1.408961 20 H 4.817443 4.403223 3.666830 3.339921 2.250565 21 H 4.054508 2.489829 4.420490 2.231731 3.348775 22 O 3.316711 3.113969 6.292984 4.723551 3.407002 23 O 4.705048 5.603390 5.438051 5.698354 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408479 0.000000 18 C 2.329822 1.489221 0.000000 19 O 2.360185 2.360178 1.408970 0.000000 20 H 1.092933 2.234820 3.348753 3.343866 0.000000 21 H 2.234837 1.092928 2.250553 3.343877 2.697917 22 O 3.538356 2.503494 1.220568 2.234842 4.535530 23 O 2.503502 3.538354 3.407009 2.234843 2.931668 21 22 23 21 H 0.000000 22 O 2.931661 0.000000 23 O 4.535550 4.439153 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 2.401745 0.761423 -0.515792 2 6 0 2.401699 -0.761546 -0.515743 3 6 0 1.303348 -1.357264 0.296925 4 6 0 0.845942 -0.698601 1.436028 5 6 0 0.846045 0.698635 1.436048 6 6 0 1.303550 1.357266 0.296981 7 1 0 3.376363 1.129508 -0.088275 8 1 0 2.352562 -1.144446 -1.569699 9 1 0 1.153273 -2.444289 0.191712 10 1 0 0.348748 -1.254344 2.245557 11 1 0 0.348933 1.254423 2.245597 12 1 0 1.153522 2.444289 0.191724 13 1 0 3.376234 -1.129662 -0.088063 14 1 0 2.352488 1.144250 -1.569767 15 6 0 -1.466952 -1.139602 -0.243249 16 6 0 -0.277273 -0.704242 -1.026165 17 6 0 -0.277284 0.704238 -1.026202 18 6 0 -1.466928 1.139639 -0.243289 19 8 0 -2.154853 0.000028 0.218492 20 1 0 0.142335 -1.348962 -1.802546 21 1 0 0.142390 1.348955 -1.802543 22 8 0 -1.949441 2.219600 0.057794 23 8 0 -1.949482 -2.219553 0.057844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578040 0.8581248 0.6509655 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826726 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.140041 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321117 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049441 3 C 0.055283 4 C 0.002370 5 C 0.002346 6 C 0.055318 15 C 0.321117 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9277 Tot= 6.1663 N-N= 4.686245414714D+02 E-N=-8.394523639225D+02 KE=-4.711711744974D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C10H10O3|LT611|02-Dec-2013 |0||# opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity| |Title Card Required||0,1|C,-2.4044446192,-0.7591436549,-0.5018092884| C,-2.4028982209,0.7638245165,-0.5015594358|C,-1.2982341311,1.358347486 8,0.3033901812|C,-0.8334228493,0.6990759754,1.4391386854|C,-0.83490258 77,-0.6981592998,1.4389740037|C,-1.3011090093,-1.356180523,0.303088414 8|H,-3.3763733851,-1.1263299131,-0.0674513955|H,-2.360847802,1.1468221 147,-1.5557858044|H,-1.147837108,2.4452392238,0.1972610159|H,-0.329962 7147,1.2542162287,2.245201087|H,-0.3326184441,-1.2545490213,2.24490955 33|H,-1.1529016015,-2.4433367613,0.1966274804|H,-3.3740169715,1.132839 2237,-0.0669414162|H,-2.3630285074,-1.1418726223,-1.5561581791|C,1.467 9560681,1.138035075,-0.2564143886|C,0.2723357462,0.7039549051,-1.03094 4819|C,0.2709583418,-0.7045237603,-1.0311683673|C,1.4656863606,-1.1412 051179,-0.2567558632|O,2.1579862436,-0.0023359905,0.2002935809|H,-0.15 21242567,1.349195994,-1.804249702|H,-0.1548363475,-1.3487194081,-1.804 6039924|O,1.9492556424,-2.2216826305,0.0407596678|O,1.9536690533,2.217 4681092,0.0413980319||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048 |RMSD=5.450e-009|RMSF=3.772e-006|Dipole=-2.3097266,0.0024293,-0.742064 4|PG=C01 [X(C10H10O3)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:04:27 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_derivative.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4044446192,-0.7591436549,-0.5018092884 C,0,-2.4028982209,0.7638245165,-0.5015594358 C,0,-1.2982341311,1.3583474868,0.3033901812 C,0,-0.8334228493,0.6990759754,1.4391386854 C,0,-0.8349025877,-0.6981592998,1.4389740037 C,0,-1.3011090093,-1.356180523,0.3030884148 H,0,-3.3763733851,-1.1263299131,-0.0674513955 H,0,-2.360847802,1.1468221147,-1.5557858044 H,0,-1.147837108,2.4452392238,0.1972610159 H,0,-0.3299627147,1.2542162287,2.245201087 H,0,-0.3326184441,-1.2545490213,2.2449095533 H,0,-1.1529016015,-2.4433367613,0.1966274804 H,0,-3.3740169715,1.1328392237,-0.0669414162 H,0,-2.3630285074,-1.1418726223,-1.5561581791 C,0,1.4679560681,1.138035075,-0.2564143886 C,0,0.2723357462,0.7039549051,-1.030944819 C,0,0.2709583418,-0.7045237603,-1.0311683673 C,0,1.4656863606,-1.1412051179,-0.2567558632 O,0,2.1579862436,-0.0023359905,0.2002935809 H,0,-0.1521242567,1.349195994,-1.804249702 H,0,-0.1548363475,-1.3487194081,-1.8046039924 O,0,1.9492556424,-2.2216826305,0.0407596678 O,0,1.9536690533,2.2174681092,0.0413980319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1261 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1623 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1625 calculate D2E/DX2 analytically ! ! R17 R(8,20) 2.2318 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2317 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5603 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0793 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.9438 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.4567 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.0817 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.4383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5599 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9443 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.0792 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.0817 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.4567 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.4385 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9213 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 116.2562 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.8382 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.9722 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 96.7498 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 98.0412 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2165 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.7314 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.3283 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.217 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.3279 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.7314 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9238 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 116.257 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 94.8322 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.9734 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 96.7458 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.04 calculate D2E/DX2 analytically ! ! A31 A(2,8,20) 99.9377 calculate D2E/DX2 analytically ! ! A32 A(1,14,21) 99.944 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0174 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.7613 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 116.219 calculate D2E/DX2 analytically ! ! A36 A(3,16,15) 100.0198 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.5796 calculate D2E/DX2 analytically ! ! A38 A(3,16,20) 88.617 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9984 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5109 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1487 calculate D2E/DX2 analytically ! ! A42 A(6,17,16) 107.5754 calculate D2E/DX2 analytically ! ! A43 A(6,17,18) 100.0207 calculate D2E/DX2 analytically ! ! A44 A(6,17,21) 88.6129 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9993 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.151 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5116 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0174 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 134.7621 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 116.2182 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9646 calculate D2E/DX2 analytically ! ! A52 A(8,20,16) 104.5984 calculate D2E/DX2 analytically ! ! A53 A(14,21,17) 104.6 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0078 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.8366 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -119.801 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 119.817 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.3541 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 0.0082 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -123.8211 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 0.0078 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 116.3701 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.2027 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.8719 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -68.4393 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -88.5243 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 69.401 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 170.8336 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 155.9566 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -46.1181 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,17) 55.3145 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,21) 92.0298 calculate D2E/DX2 analytically ! ! D20 D(6,1,14,21) -33.8012 calculate D2E/DX2 analytically ! ! D21 D(7,1,14,21) -149.9612 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -32.215 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 169.8719 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 68.4349 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -155.969 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 46.1179 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) -55.3191 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,4) 88.5117 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,9) -69.4015 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,16) -170.8384 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,20) -92.0298 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,20) 33.801 calculate D2E/DX2 analytically ! ! D33 D(13,2,8,20) 149.961 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 33.6761 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -156.0392 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -169.2333 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 1.0514 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -65.8855 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) 104.3992 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,15) -174.967 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,17) -63.4119 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,20) 64.2726 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,15) -54.0293 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 57.5258 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,20) -174.7897 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,15) 67.6243 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,17) 179.1794 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,20) -53.1361 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 170.3254 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -170.3256 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.6718 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 169.225 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,17) 65.8808 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 156.0431 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -1.06 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,17) -104.4043 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 63.4107 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) 174.9658 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,21) -64.2737 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -57.5276 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) 54.0275 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,21) 174.7879 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -179.1812 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,18) -67.6261 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,21) 53.1344 calculate D2E/DX2 analytically ! ! D68 D(2,8,20,16) 20.133 calculate D2E/DX2 analytically ! ! D69 D(1,14,21,17) -20.1406 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,3) 111.6814 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -0.3264 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -153.9789 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,3) -68.9026 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) 179.0897 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,20) 25.4372 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 0.5291 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,18) -179.0087 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,6) 0.0012 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) -106.719 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,21) 101.5359 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,6) 106.7218 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0016 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -151.7436 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,6) -101.5412 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 151.7386 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.0065 calculate D2E/DX2 analytically ! ! D87 D(3,16,20,8) -38.7957 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,8) -139.6192 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,8) 72.0903 calculate D2E/DX2 analytically ! ! D90 D(6,17,18,19) -111.6801 calculate D2E/DX2 analytically ! ! D91 D(6,17,18,22) 68.9039 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 0.3237 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) -179.0923 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 153.9842 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,22) -25.4318 calculate D2E/DX2 analytically ! ! D96 D(6,17,21,14) 38.7988 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,14) -72.0793 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,14) 139.6209 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.5281 calculate D2E/DX2 analytically ! ! D100 D(22,18,19,15) 179.0097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404445 -0.759144 -0.501809 2 6 0 -2.402898 0.763825 -0.501559 3 6 0 -1.298234 1.358347 0.303390 4 6 0 -0.833423 0.699076 1.439139 5 6 0 -0.834903 -0.698159 1.438974 6 6 0 -1.301109 -1.356181 0.303088 7 1 0 -3.376373 -1.126330 -0.067451 8 1 0 -2.360848 1.146822 -1.555786 9 1 0 -1.147837 2.445239 0.197261 10 1 0 -0.329963 1.254216 2.245201 11 1 0 -0.332618 -1.254549 2.244910 12 1 0 -1.152902 -2.443337 0.196627 13 1 0 -3.374017 1.132839 -0.066941 14 1 0 -2.363029 -1.141873 -1.556158 15 6 0 1.467956 1.138035 -0.256414 16 6 0 0.272336 0.703955 -1.030945 17 6 0 0.270958 -0.704524 -1.031168 18 6 0 1.465686 -1.141205 -0.256756 19 8 0 2.157986 -0.002336 0.200294 20 1 0 -0.152124 1.349196 -1.804250 21 1 0 -0.154836 -1.348719 -1.804604 22 8 0 1.949256 -2.221683 0.040760 23 8 0 1.953669 2.217468 0.041398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.521074 1.490532 0.000000 4 C 2.891676 2.496749 1.393059 0.000000 5 C 2.496762 2.891656 2.394462 1.397236 0.000000 6 C 1.490524 2.521075 2.714530 2.394456 1.393046 7 H 1.126116 2.169974 3.260339 3.473977 2.985251 8 H 2.178411 1.122430 2.151842 3.391619 3.834195 9 H 3.512240 2.211489 1.102369 2.165688 3.394221 10 H 3.987877 3.475952 2.172331 1.100631 2.171805 11 H 3.475968 3.987854 3.395459 2.171802 1.100632 12 H 2.211488 3.512241 3.805959 3.394210 2.165685 13 H 2.169972 1.126116 2.120583 2.985138 3.473822 14 H 1.122430 2.178405 3.292842 3.834135 3.391588 15 C 4.319143 3.896619 2.830853 2.892046 3.398398 16 C 3.096093 2.727766 2.162260 2.706296 3.048344 17 C 2.727817 3.096133 2.915279 3.048306 2.706395 18 C 3.896657 4.319145 3.768393 3.398323 2.892144 19 O 4.677765 4.677742 3.715851 3.312891 3.312987 20 H 3.348790 2.665642 2.399124 3.377335 3.895684 21 H 2.665635 3.348813 3.616519 3.895614 3.377354 22 O 4.624728 5.305526 4.840638 4.269613 3.468092 23 O 5.305511 4.624669 3.373663 3.468007 4.269688 6 7 8 9 10 6 C 0.000000 7 H 2.120579 0.000000 8 H 3.292944 2.900630 0.000000 9 H 3.805980 4.218122 2.496088 0.000000 10 H 3.395453 4.505106 4.310862 2.506295 0.000000 11 H 2.172320 3.824643 4.932097 4.306493 2.508767 12 H 1.102365 2.597705 4.173647 4.888579 4.306481 13 H 3.260228 2.259170 1.800934 2.597705 3.824526 14 H 2.151836 1.800932 2.288696 4.173552 4.932031 15 C 3.768538 5.350755 4.043289 2.959219 3.082870 16 C 2.915396 4.194203 2.721258 2.560752 3.376194 17 C 2.162474 3.796011 3.260231 3.666473 3.864242 18 C 2.831042 4.845782 4.643804 4.460854 3.901562 19 O 3.716020 5.653688 4.982393 4.113284 3.456944 20 H 3.616642 4.420461 2.231849 2.489739 4.054467 21 H 2.399242 3.666805 3.340079 4.403139 4.817350 22 O 3.373838 5.438183 5.698489 5.603270 4.704920 23 O 4.840767 6.293027 4.723593 3.113762 3.316561 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 4.504929 4.218039 0.000000 14 H 4.310844 2.496092 2.900720 0.000000 15 C 3.901685 4.460983 4.845682 4.643679 0.000000 16 C 3.864315 3.666562 3.795936 3.260073 1.489238 17 C 3.376317 2.560924 4.194220 2.721172 2.329822 18 C 3.083030 2.959410 5.350704 4.043205 2.279241 19 O 3.457109 4.113451 5.653592 4.982293 1.408961 20 H 4.817443 4.403223 3.666830 3.339921 2.250565 21 H 4.054508 2.489829 4.420490 2.231731 3.348775 22 O 3.316711 3.113969 6.292984 4.723551 3.407002 23 O 4.705048 5.603390 5.438051 5.698354 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408479 0.000000 18 C 2.329822 1.489221 0.000000 19 O 2.360185 2.360178 1.408970 0.000000 20 H 1.092933 2.234820 3.348753 3.343866 0.000000 21 H 2.234837 1.092928 2.250553 3.343877 2.697917 22 O 3.538356 2.503494 1.220568 2.234842 4.535530 23 O 2.503502 3.538354 3.407009 2.234843 2.931668 21 22 23 21 H 0.000000 22 O 2.931661 0.000000 23 O 4.535550 4.439153 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 2.401745 0.761423 -0.515792 2 6 0 2.401699 -0.761546 -0.515743 3 6 0 1.303348 -1.357264 0.296925 4 6 0 0.845942 -0.698601 1.436028 5 6 0 0.846045 0.698635 1.436048 6 6 0 1.303550 1.357266 0.296981 7 1 0 3.376363 1.129508 -0.088275 8 1 0 2.352562 -1.144446 -1.569699 9 1 0 1.153273 -2.444289 0.191712 10 1 0 0.348748 -1.254344 2.245557 11 1 0 0.348933 1.254423 2.245597 12 1 0 1.153522 2.444289 0.191724 13 1 0 3.376234 -1.129662 -0.088063 14 1 0 2.352488 1.144250 -1.569767 15 6 0 -1.466952 -1.139602 -0.243249 16 6 0 -0.277273 -0.704242 -1.026165 17 6 0 -0.277284 0.704238 -1.026202 18 6 0 -1.466928 1.139639 -0.243289 19 8 0 -2.154853 0.000028 0.218492 20 1 0 0.142335 -1.348962 -1.802546 21 1 0 0.142390 1.348955 -1.802543 22 8 0 -1.949441 2.219600 0.057794 23 8 0 -1.949482 -2.219553 0.057844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578040 0.8581248 0.6509655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6245414714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047979278E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826726 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.140041 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321117 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049441 3 C 0.055283 4 C 0.002370 5 C 0.002346 6 C 0.055318 15 C 0.321117 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265264 APT charges: 1 1 C -0.041926 2 C -0.041882 3 C -0.066607 4 C -0.188938 5 C -0.189075 6 C -0.066396 7 H 0.050508 8 H 0.036081 9 H 0.098185 10 H 0.147448 11 H 0.147446 12 H 0.098167 13 H 0.050499 14 H 0.036084 15 C 1.114978 16 C -0.150591 17 C -0.150838 18 C 1.115051 19 O -0.809748 20 H 0.116796 21 H 0.116813 22 O -0.711036 23 O -0.711020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044666 2 C 0.044698 3 C 0.031578 4 C -0.041490 5 C -0.041629 6 C 0.031771 15 C 1.114978 16 C -0.033794 17 C -0.034025 18 C 1.115051 19 O -0.809748 22 O -0.711036 23 O -0.711020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9277 Tot= 6.1663 N-N= 4.686245414714D+02 E-N=-8.394523639306D+02 KE=-4.711711744893D+01 Exact polarizability: 98.587 0.001 121.595 0.847 -0.001 82.625 Approx polarizability: 66.324 0.001 116.029 0.812 -0.002 72.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3632 -1.9121 -1.7842 -0.3778 -0.0104 0.4213 Low frequencies --- 1.5842 62.4241 111.7427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5134966 23.5778449 8.9848816 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3632 62.4241 111.7427 Red. masses -- 6.7022 4.3323 6.8017 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5421 1.5334 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 2 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 8 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 9 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 10 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 11 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 12 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 13 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.5982 166.3876 188.0647 Red. masses -- 7.1839 15.5205 2.2257 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2325 0.9928 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 2 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 4 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 6 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 7 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 8 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 9 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 10 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 11 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 12 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 13 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7996 241.4508 340.3564 Red. masses -- 4.0734 3.2208 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6967 0.6172 0.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 2 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 3 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 4 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 5 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 8 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 9 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 10 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 11 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 12 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 13 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 22 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2913 447.5435 492.3690 Red. masses -- 10.8447 7.7067 2.1132 Frc consts -- 0.9833 0.9095 0.3018 IR Inten -- 18.4966 0.2209 0.3117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 2 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 3 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 4 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 5 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 6 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 7 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 8 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 9 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 10 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 11 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 12 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 13 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 14 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6558 583.2011 600.5797 Red. masses -- 6.4142 5.5392 5.4335 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8655 0.8281 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 2 6 -0.06 0.09 0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 3 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 4 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 5 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 6 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 7 1 0.08 0.10 -0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 8 1 -0.05 0.05 0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 9 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 10 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 11 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 12 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 13 1 -0.08 0.10 0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 14 1 0.05 0.05 -0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 15 6 -0.23 0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 16 6 -0.19 -0.13 0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 17 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 18 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 20 1 -0.32 -0.33 0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 21 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 22 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 0.02 0.01 0.02 23 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8586 698.3418 732.3355 Red. masses -- 7.2722 12.1320 5.9022 Frc consts -- 1.9688 3.4859 1.8650 IR Inten -- 6.6282 1.3997 5.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 2 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 3 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 4 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 5 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 7 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 8 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 9 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 10 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 11 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 13 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 14 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 15 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 22 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3505 800.3361 801.8214 Red. masses -- 6.3601 1.2580 1.1392 Frc consts -- 2.2411 0.4748 0.4315 IR Inten -- 2.2944 0.8220 62.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 2 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 8 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 9 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 10 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.41 -0.06 0.22 11 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.41 0.06 0.22 12 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 13 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6841 895.8620 974.0176 Red. masses -- 1.5251 1.1395 1.5968 Frc consts -- 0.6953 0.5388 0.8925 IR Inten -- 1.6598 15.7400 0.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 2 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 3 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 4 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 5 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 6 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 7 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 8 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 9 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 10 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 11 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 12 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 13 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.02 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7782 982.9079 995.1633 Red. masses -- 1.3121 1.4260 1.8988 Frc consts -- 0.7436 0.8117 1.1079 IR Inten -- 1.7862 6.1653 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 2 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 3 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 4 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 5 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 6 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 7 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 8 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 9 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 10 1 0.19 -0.01 0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 11 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 12 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 13 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 14 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7361 1060.4090 1071.3818 Red. masses -- 2.1779 1.6522 1.9838 Frc consts -- 1.4384 1.0946 1.3416 IR Inten -- 1.7685 2.3287 7.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 2 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 3 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 4 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 5 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 6 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 7 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 8 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 9 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 10 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 11 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 12 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 13 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 15 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 17 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 18 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 20 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 21 1 0.05 0.20 0.11 0.05 0.19 0.22 -0.56 0.30 0.08 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0631 1099.5456 1099.6993 Red. masses -- 1.5999 2.3302 1.7799 Frc consts -- 1.1283 1.6598 1.2682 IR Inten -- 5.1865 7.7840 13.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 2 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 7 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 8 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 9 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 10 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 11 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 12 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 13 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 14 1 0.06 -0.05 -0.05 0.01 -0.03 0.00 0.08 -0.25 -0.10 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 20 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 21 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.02 0.12 0.14 22 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 23 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4668 1170.7354 1182.0155 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6779 1.5623 0.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 2 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 4 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 6 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 7 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 8 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 9 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 10 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 11 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 12 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 13 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5395 1204.1053 1208.9106 Red. masses -- 1.4137 1.1507 3.0592 Frc consts -- 1.2025 0.9829 2.6342 IR Inten -- 1.1218 33.4372 233.6738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 2 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 7 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 8 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 9 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 10 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 11 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 12 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 13 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4250 1306.5498 1335.6795 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6927 10.9576 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 4 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 5 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 6 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 7 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 8 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 9 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 10 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 11 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 12 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 13 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 14 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4394 1391.4751 1403.8617 Red. masses -- 1.1134 8.0336 1.4331 Frc consts -- 1.2701 9.1646 1.6641 IR Inten -- 2.6969 207.5392 10.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 2 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 3 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 7 1 -0.07 -0.25 0.41 -0.02 -0.07 0.12 0.11 0.17 -0.42 8 1 0.43 -0.24 0.08 -0.17 0.07 -0.02 0.48 -0.12 0.03 9 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 10 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 11 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 12 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 13 1 0.07 -0.25 -0.41 -0.03 0.09 0.16 0.11 -0.17 -0.42 14 1 -0.44 -0.24 -0.08 -0.13 -0.05 -0.01 0.48 0.12 0.03 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2394 1441.4082 1480.0715 Red. masses -- 2.1022 2.3167 5.6591 Frc consts -- 2.4563 2.8359 7.3040 IR Inten -- 1.5217 3.1189 98.2166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 2 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 3 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 4 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 5 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 6 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 7 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 8 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 9 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 10 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 11 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 12 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 13 1 0.05 0.34 0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 14 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9681 1672.5204 1695.3836 Red. masses -- 4.5392 9.5412 8.4344 Frc consts -- 6.3836 15.7253 14.2837 IR Inten -- 2.8001 13.5475 18.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 2 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 3 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 4 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 5 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 6 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 7 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 8 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 9 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 10 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 11 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 12 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 13 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3517 2175.7806 2985.5578 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.8032 199.8049 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0753 3078.3885 3079.2784 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3389 2.0286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 2 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 8 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4582 3165.4259 3179.5130 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6889 10.5033 46.0208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 5 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 6 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.10 0.68 0.07 0.09 0.66 0.07 -0.02 -0.16 -0.02 10 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 11 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 12 1 -0.09 0.67 -0.07 0.10 -0.68 0.07 0.02 -0.16 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8835 3220.1647 3226.9754 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8777 52.8171 86.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 11 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 12 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.28 0.42 0.50 0.27 -0.41 -0.50 21 1 -0.01 -0.02 0.02 0.27 0.41 -0.50 0.27 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.834952103.121972772.40695 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 0.00000 Z 0.01764 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.2 (Joules/Mol) 116.08895 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.44 239.39 270.58 (Kelvin) 319.12 347.39 489.70 564.42 643.91 708.41 790.83 839.10 864.10 975.29 1004.76 1053.67 1112.68 1151.50 1153.64 1265.67 1288.94 1401.39 1411.12 1414.18 1431.82 1523.28 1525.69 1541.48 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.75 1732.44 1739.35 1784.69 1879.83 1921.74 2001.97 2002.02 2019.84 2026.14 2073.86 2129.49 2222.86 2406.38 2439.28 3020.50 3130.46 4295.55 4327.94 4429.11 4430.39 4552.94 4554.34 4574.60 4589.53 4633.09 4642.89 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339823D-68 -68.468747 -157.655117 Total V=0 0.421642D+17 16.624944 38.280349 Vib (Bot) 0.351422D-82 -82.454171 -189.857746 Vib (Bot) 1 0.330711D+01 0.519448 1.196074 Vib (Bot) 2 0.183220D+01 0.262974 0.605519 Vib (Bot) 3 0.180155D+01 0.255646 0.588647 Vib (Bot) 4 0.121260D+01 0.083717 0.192765 Vib (Bot) 5 0.106496D+01 0.027332 0.062933 Vib (Bot) 6 0.891138D+00 -0.050055 -0.115256 Vib (Bot) 7 0.811556D+00 -0.090681 -0.208801 Vib (Bot) 8 0.545438D+00 -0.263255 -0.606167 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783300 Vib (Bot) 10 0.383937D+00 -0.415740 -0.957276 Vib (Bot) 11 0.336055D+00 -0.473590 -1.090482 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253146 Vib (Bot) 13 0.260448D+00 -0.584280 -1.345354 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392402 Vib (V=0) 0.436034D+03 2.639520 6.077720 Vib (V=0) 1 0.384469D+01 0.584862 1.346694 Vib (V=0) 2 0.239920D+01 0.380067 0.875136 Vib (V=0) 3 0.236965D+01 0.374684 0.862741 Vib (V=0) 4 0.181164D+01 0.258071 0.594231 Vib (V=0) 5 0.167649D+01 0.224401 0.516703 Vib (V=0) 6 0.152183D+01 0.182365 0.419911 Vib (V=0) 7 0.145322D+01 0.162331 0.373780 Vib (V=0) 8 0.123993D+01 0.093399 0.215058 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113040D+01 0.053233 0.122574 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015108 13.850298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003334 0.000003474 -0.000000515 2 6 -0.000001242 -0.000003076 -0.000000626 3 6 -0.000006437 0.000000865 0.000014283 4 6 -0.000005338 0.000010933 -0.000001185 5 6 -0.000002946 -0.000009928 0.000000751 6 6 0.000002793 0.000001897 0.000003810 7 1 -0.000000001 0.000001782 0.000001155 8 1 -0.000001355 -0.000000137 -0.000001006 9 1 0.000001520 -0.000000909 -0.000000160 10 1 -0.000000118 0.000000461 -0.000000026 11 1 0.000000019 -0.000000462 -0.000000126 12 1 0.000000187 -0.000000250 0.000000786 13 1 0.000000034 -0.000001406 0.000001132 14 1 -0.000001798 -0.000001038 -0.000001500 15 6 0.000002143 -0.000005751 -0.000006273 16 6 0.000004400 0.000005882 -0.000004202 17 6 -0.000003422 -0.000007673 0.000001451 18 6 0.000004188 0.000004695 -0.000003806 19 8 -0.000001033 -0.000000592 -0.000000280 20 1 0.000006767 -0.000001358 -0.000003584 21 1 0.000006146 0.000001962 -0.000003192 22 8 -0.000000642 0.000001076 0.000001384 23 8 -0.000000532 -0.000000449 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014283 RMS 0.000003772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012915 RMS 0.000001734 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06199 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04546 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32781 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49397 0.53194 0.59889 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R10 R16 R22 R11 R8 1 -0.54649 -0.54635 0.13871 -0.12428 0.12309 R13 D85 D83 D34 D53 1 0.12307 -0.12208 0.12207 0.11808 -0.11806 Angle between quadratic step and forces= 66.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87799 R2 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R3 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R4 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R5 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R6 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R9 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 4.08608 0.00001 0.00000 0.00024 0.00024 4.08632 R11 2.64039 0.00001 0.00000 0.00001 0.00001 2.64040 R12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R13 2.63247 0.00000 0.00000 0.00001 0.00001 2.63249 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08648 0.00001 0.00000 -0.00016 -0.00016 4.08632 R17 4.21758 0.00000 0.00000 0.00017 0.00017 4.21775 R18 4.21736 0.00000 0.00000 0.00039 0.00039 4.21775 R19 2.81425 0.00000 0.00000 -0.00002 -0.00002 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66164 0.00000 0.00000 0.00002 0.00002 2.66166 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R25 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A2 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A3 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A4 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A5 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A6 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A7 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A8 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A9 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A10 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A11 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A12 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A13 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A15 1.65524 0.00000 0.00000 -0.00004 -0.00004 1.65520 A16 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A17 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A18 1.71114 0.00000 0.00000 -0.00005 -0.00005 1.71110 A19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A20 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A21 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A22 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A23 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A24 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A25 2.09306 0.00000 0.00000 -0.00004 -0.00004 2.09302 A26 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A27 1.65513 0.00000 0.00000 0.00007 0.00007 1.65520 A28 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A29 1.68853 0.00000 0.00000 0.00008 0.00008 1.68861 A30 1.71112 0.00000 0.00000 -0.00003 -0.00003 1.71110 A31 1.74424 0.00000 0.00000 0.00004 0.00004 1.74428 A32 1.74435 0.00000 0.00000 -0.00007 -0.00007 1.74428 A33 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A36 1.74567 0.00000 0.00000 0.00004 0.00004 1.74572 A37 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87757 A38 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A39 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A40 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A41 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A42 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A43 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A44 1.54659 0.00000 0.00000 0.00012 0.00012 1.54671 A45 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A46 2.20175 0.00000 0.00000 -0.00004 -0.00005 2.20170 A47 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82559 0.00000 0.00000 -0.00007 -0.00007 1.82552 A53 1.82562 0.00000 0.00000 -0.00009 -0.00009 1.82552 D1 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D2 2.16136 0.00000 0.00000 -0.00011 -0.00011 2.16125 D3 -2.09092 0.00000 0.00000 -0.00011 -0.00011 -2.09103 D4 2.09120 0.00000 0.00000 -0.00017 -0.00017 2.09103 D5 -2.03076 0.00000 0.00000 -0.00014 -0.00014 -2.03091 D6 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D7 -2.16109 0.00000 0.00000 -0.00016 -0.00016 -2.16125 D8 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D9 2.03104 0.00000 0.00000 -0.00014 -0.00014 2.03091 D10 0.56204 0.00000 0.00000 0.00016 0.00016 0.56220 D11 -2.96482 0.00000 0.00000 0.00003 0.00003 -2.96480 D12 -1.19449 0.00000 0.00000 0.00004 0.00004 -1.19446 D13 -1.54504 0.00000 0.00000 0.00020 0.00020 -1.54484 D14 1.21128 0.00000 0.00000 0.00007 0.00007 1.21134 D15 2.98161 0.00000 0.00000 0.00007 0.00007 2.98168 D16 2.72196 0.00000 0.00000 0.00019 0.00019 2.72214 D17 -0.80491 0.00000 0.00000 0.00005 0.00005 -0.80486 D18 0.96542 0.00000 0.00000 0.00006 0.00006 0.96548 D19 1.60622 0.00000 0.00000 -0.00002 -0.00002 1.60620 D20 -0.58994 0.00000 0.00000 -0.00003 -0.00003 -0.58997 D21 -2.61732 0.00000 0.00000 -0.00003 -0.00003 -2.61735 D22 -0.56226 0.00000 0.00000 0.00005 0.00005 -0.56220 D23 2.96482 0.00000 0.00000 -0.00003 -0.00003 2.96480 D24 1.19441 0.00000 0.00000 0.00004 0.00004 1.19446 D25 -2.72217 0.00000 0.00000 0.00003 0.00003 -2.72214 D26 0.80491 0.00000 0.00000 -0.00005 -0.00005 0.80486 D27 -0.96550 0.00000 0.00000 0.00002 0.00002 -0.96548 D28 1.54482 0.00000 0.00000 0.00002 0.00002 1.54484 D29 -1.21128 0.00000 0.00000 -0.00006 -0.00006 -1.21134 D30 -2.98169 0.00000 0.00000 0.00001 0.00001 -2.98168 D31 -1.60622 0.00000 0.00000 0.00002 0.00002 -1.60620 D32 0.58994 0.00000 0.00000 0.00003 0.00003 0.58997 D33 2.61731 0.00000 0.00000 0.00003 0.00003 2.61735 D34 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D35 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D36 -2.95368 0.00000 0.00000 0.00010 0.00010 -2.95357 D37 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D38 -1.14992 0.00000 0.00000 0.00006 0.00006 -1.14986 D39 1.82211 0.00000 0.00000 0.00005 0.00005 1.82216 D40 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05374 D41 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D42 1.12177 0.00000 0.00000 0.00001 0.00001 1.12178 D43 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D44 1.00401 0.00000 0.00000 0.00001 0.00001 1.00402 D45 -3.05066 0.00000 0.00000 0.00001 0.00001 -3.05064 D46 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D47 3.12727 0.00000 0.00000 0.00001 0.00001 3.12728 D48 -0.92740 0.00000 0.00000 0.00001 0.00001 -0.92739 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 2.97274 0.00000 0.00000 -0.00001 -0.00001 2.97273 D51 -2.97274 0.00000 0.00000 0.00001 0.00001 -2.97273 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.58768 0.00000 0.00000 -0.00009 -0.00009 -0.58778 D54 2.95353 0.00000 0.00000 0.00004 0.00004 2.95357 D55 1.14984 0.00000 0.00000 0.00003 0.00003 1.14986 D56 2.72347 0.00000 0.00000 -0.00008 -0.00008 2.72339 D57 -0.01850 0.00000 0.00000 0.00005 0.00005 -0.01845 D58 -1.82220 0.00000 0.00000 0.00004 0.00004 -1.82216 D59 1.10673 0.00000 0.00000 0.00001 0.00001 1.10674 D60 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D61 -1.12179 0.00000 0.00000 0.00000 0.00001 -1.12178 D62 -1.00405 0.00000 0.00000 0.00003 0.00003 -1.00402 D63 0.94296 0.00000 0.00000 0.00003 0.00003 0.94299 D64 3.05063 0.00000 0.00000 0.00002 0.00002 3.05064 D65 -3.12730 0.00000 0.00000 0.00002 0.00002 -3.12728 D66 -1.18030 0.00000 0.00000 0.00003 0.00003 -1.18027 D67 0.92737 0.00000 0.00000 0.00002 0.00002 0.92739 D68 0.35139 0.00000 0.00000 -0.00001 -0.00001 0.35138 D69 -0.35152 0.00000 0.00000 0.00014 0.00014 -0.35138 D70 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D71 -0.00570 0.00000 0.00000 0.00004 0.00004 -0.00566 D72 -2.68744 0.00000 0.00000 0.00009 0.00009 -2.68735 D73 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20254 D74 3.12570 0.00000 0.00000 0.00007 0.00007 3.12578 D75 0.44396 0.00000 0.00000 0.00012 0.00012 0.44409 D76 0.00923 0.00000 0.00000 -0.00003 -0.00003 0.00921 D77 -3.12429 0.00000 0.00000 -0.00006 -0.00006 -3.12435 D78 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D79 -1.86260 0.00000 0.00000 -0.00006 -0.00006 -1.86265 D80 1.77214 0.00000 0.00000 0.00015 0.00015 1.77228 D81 1.86265 0.00000 0.00000 0.00001 0.00001 1.86265 D82 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D83 -2.64843 0.00000 0.00000 0.00018 0.00018 -2.64825 D84 -1.77223 0.00000 0.00000 -0.00005 -0.00005 -1.77228 D85 2.64834 0.00000 0.00000 -0.00009 -0.00009 2.64825 D86 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D87 -0.67711 0.00000 0.00000 0.00003 0.00003 -0.67708 D88 -2.43681 0.00000 0.00000 -0.00005 -0.00005 -2.43687 D89 1.25821 0.00000 0.00000 0.00001 0.00001 1.25822 D90 -1.94919 0.00000 0.00000 -0.00003 -0.00003 -1.94921 D91 1.20260 0.00000 0.00000 -0.00006 -0.00006 1.20254 D92 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D93 -3.12575 0.00000 0.00000 -0.00002 -0.00002 -3.12578 D94 2.68753 0.00000 0.00000 -0.00018 -0.00018 2.68735 D95 -0.44387 0.00000 0.00000 -0.00022 -0.00022 -0.44409 D96 0.67717 0.00000 0.00000 -0.00008 -0.00008 0.67708 D97 -1.25802 0.00000 0.00000 -0.00020 -0.00020 -1.25822 D98 2.43684 0.00000 0.00000 0.00002 0.00002 2.43687 D99 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D100 3.12431 0.00000 0.00000 0.00004 0.00004 3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.558375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1261 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,17) 2.1625 -DE/DX = 0.0 ! ! R17 R(8,20) 2.2318 -DE/DX = 0.0 ! ! R18 R(14,21) 2.2317 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5603 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0793 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9438 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.4567 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.0817 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.4383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5599 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9443 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.0792 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0817 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.4567 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.4385 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9213 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.2562 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.8382 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.9722 -DE/DX = 0.0 ! ! A17 A(4,3,16) 96.7498 -DE/DX = 0.0 ! ! A18 A(9,3,16) 98.0412 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2165 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.7314 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.3283 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.217 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3279 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.7314 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9238 -DE/DX = 0.0 ! ! A26 A(1,6,12) 116.257 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.8322 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.9734 -DE/DX = 0.0 ! ! A29 A(5,6,17) 96.7458 -DE/DX = 0.0 ! ! A30 A(12,6,17) 98.04 -DE/DX = 0.0 ! ! A31 A(2,8,20) 99.9377 -DE/DX = 0.0 ! ! A32 A(1,14,21) 99.944 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0174 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7613 -DE/DX = 0.0 ! ! A35 A(19,15,23) 116.219 -DE/DX = 0.0 ! ! A36 A(3,16,15) 100.0198 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.5796 -DE/DX = 0.0 ! ! A38 A(3,16,20) 88.617 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5109 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1487 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.5754 -DE/DX = 0.0 ! ! A43 A(6,17,18) 100.0207 -DE/DX = 0.0 ! ! A44 A(6,17,21) 88.6129 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9993 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.151 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5116 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0174 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7621 -DE/DX = 0.0 ! ! A50 A(19,18,22) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9646 -DE/DX = 0.0 ! ! A52 A(8,20,16) 104.5984 -DE/DX = 0.0 ! ! A53 A(14,21,17) 104.6 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0078 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.8366 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -119.801 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 119.817 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.3541 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0082 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -123.8211 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0078 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 116.3701 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.2027 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.8719 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -68.4393 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -88.5243 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 69.401 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 170.8336 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 155.9566 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -46.1181 -DE/DX = 0.0 ! ! D18 D(14,1,6,17) 55.3145 -DE/DX = 0.0 ! ! D19 D(2,1,14,21) 92.0298 -DE/DX = 0.0 ! ! D20 D(6,1,14,21) -33.8012 -DE/DX = 0.0 ! ! D21 D(7,1,14,21) -149.9612 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -32.215 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 169.8719 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 68.4349 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -155.969 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 46.1179 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) -55.3191 -DE/DX = 0.0 ! ! D28 D(13,2,3,4) 88.5117 -DE/DX = 0.0 ! ! D29 D(13,2,3,9) -69.4015 -DE/DX = 0.0 ! ! D30 D(13,2,3,16) -170.8384 -DE/DX = 0.0 ! ! D31 D(1,2,8,20) -92.0298 -DE/DX = 0.0 ! ! D32 D(3,2,8,20) 33.801 -DE/DX = 0.0 ! ! D33 D(13,2,8,20) 149.961 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 33.6761 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -156.0392 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -169.2333 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 1.0514 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -65.8855 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) 104.3992 -DE/DX = 0.0 ! ! D40 D(2,3,16,15) -174.967 -DE/DX = 0.0 ! ! D41 D(2,3,16,17) -63.4119 -DE/DX = 0.0 ! ! D42 D(2,3,16,20) 64.2726 -DE/DX = 0.0 ! ! D43 D(4,3,16,15) -54.0293 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 57.5258 -DE/DX = 0.0 ! ! D45 D(4,3,16,20) -174.7897 -DE/DX = 0.0 ! ! D46 D(9,3,16,15) 67.6243 -DE/DX = 0.0 ! ! D47 D(9,3,16,17) 179.1794 -DE/DX = 0.0 ! ! D48 D(9,3,16,20) -53.1361 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 170.3254 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) -170.3256 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.6718 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 169.225 -DE/DX = 0.0 ! ! D55 D(4,5,6,17) 65.8808 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 156.0431 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) -1.06 -DE/DX = 0.0 ! ! D58 D(11,5,6,17) -104.4043 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 63.4107 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) 174.9658 -DE/DX = 0.0 ! ! D61 D(1,6,17,21) -64.2737 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -57.5276 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) 54.0275 -DE/DX = 0.0 ! ! D64 D(5,6,17,21) 174.7879 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -179.1812 -DE/DX = 0.0 ! ! D66 D(12,6,17,18) -67.6261 -DE/DX = 0.0 ! ! D67 D(12,6,17,21) 53.1344 -DE/DX = 0.0 ! ! D68 D(2,8,20,16) 20.133 -DE/DX = 0.0 ! ! D69 D(1,14,21,17) -20.1406 -DE/DX = 0.0 ! ! D70 D(19,15,16,3) 111.6814 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -0.3264 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -153.9789 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) -68.9026 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) 179.0897 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) 25.4372 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 0.5291 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) -179.0087 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) 0.0012 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) -106.719 -DE/DX = 0.0 ! ! D80 D(3,16,17,21) 101.5359 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) 106.7218 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0016 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -151.7436 -DE/DX = 0.0 ! ! D84 D(20,16,17,6) -101.5412 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 151.7386 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0065 -DE/DX = 0.0 ! ! D87 D(3,16,20,8) -38.7957 -DE/DX = 0.0 ! ! D88 D(15,16,20,8) -139.6192 -DE/DX = 0.0 ! ! D89 D(17,16,20,8) 72.0903 -DE/DX = 0.0 ! ! D90 D(6,17,18,19) -111.6801 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) 68.9039 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 0.3237 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) -179.0923 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 153.9842 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) -25.4318 -DE/DX = 0.0 ! ! D96 D(6,17,21,14) 38.7988 -DE/DX = 0.0 ! ! D97 D(16,17,21,14) -72.0793 -DE/DX = 0.0 ! ! D98 D(18,17,21,14) 139.6209 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5281 -DE/DX = 0.0 ! ! D100 D(22,18,19,15) 179.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RAM1|ZDO|C10H10O3|LT611|02-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-2.4044446192,-0.7591436549,-0.5018092884|C,- 2.4028982209,0.7638245165,-0.5015594358|C,-1.2982341311,1.3583474868,0 .3033901812|C,-0.8334228493,0.6990759754,1.4391386854|C,-0.8349025877, -0.6981592998,1.4389740037|C,-1.3011090093,-1.356180523,0.3030884148|H ,-3.3763733851,-1.1263299131,-0.0674513955|H,-2.360847802,1.1468221147 ,-1.5557858044|H,-1.147837108,2.4452392238,0.1972610159|H,-0.329962714 7,1.2542162287,2.245201087|H,-0.3326184441,-1.2545490213,2.2449095533| H,-1.1529016015,-2.4433367613,0.1966274804|H,-3.3740169715,1.132839223 7,-0.0669414162|H,-2.3630285074,-1.1418726223,-1.5561581791|C,1.467956 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:04:31 2013.