Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=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=1,75=-5,135=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 0.24695 -1.4694 1.13822 O -0.22541 -2.15353 0. C 0.24695 -1.4694 -1.13822 C 1.05712 -0.29858 -0.69092 C 1.05712 -0.29858 0.69092 H 1.7495 0.20125 -1.37054 H 1.7495 0.20125 1.37054 O -0.05706 -1.94192 -2.22071 O -0.05706 -1.94192 2.22071 C -1.40846 0.80811 -0.71145 C -0.33394 1.34094 -1.37007 H -2.18315 0.23625 -1.2452 H -0.21392 1.19706 -2.45656 C -1.40846 0.80811 0.71145 C -0.33394 1.34094 1.37007 H -2.18315 0.23625 1.2452 H -0.21392 1.19706 2.45656 C 0.49897 2.41336 0.76097 H 1.55286 2.35144 1.143 H 0.08891 3.397 1.12701 C 0.49897 2.41336 -0.76097 H 1.55286 2.35144 -1.143 H 0.08891 3.397 -1.12701 Add virtual bond connecting atoms C11 and C4 Dist= 4.26D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.26D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.10D+00. Add virtual bond connecting atoms H22 and H6 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4924 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2196 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4095 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4924 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2196 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2548 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.2548 calculate D2E/DX2 analytically ! ! R12 R(6,22) 2.1711 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.1711 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3683 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4229 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1025 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3683 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1009 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.1025 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1227 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1268 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5219 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1227 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1268 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.7035 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.4332 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8524 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.7112 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.7035 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.4332 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8524 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4408 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 121.1347 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 98.3519 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 128.5149 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.5294 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 82.5775 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.4408 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 121.1347 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 98.3519 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 128.5149 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.5294 calculate D2E/DX2 analytically ! ! A19 A(7,5,15) 82.5775 calculate D2E/DX2 analytically ! ! A20 A(4,6,22) 109.3203 calculate D2E/DX2 analytically ! ! A21 A(5,7,19) 109.3203 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 121.4321 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 118.7728 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 119.0006 calculate D2E/DX2 analytically ! ! A25 A(4,11,10) 93.23 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 97.7453 calculate D2E/DX2 analytically ! ! A27 A(4,11,21) 93.1769 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 120.5978 calculate D2E/DX2 analytically ! ! A29 A(10,11,21) 121.5408 calculate D2E/DX2 analytically ! ! A30 A(13,11,21) 115.8764 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 118.7728 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 119.0006 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 121.4321 calculate D2E/DX2 analytically ! ! A34 A(5,15,14) 93.23 calculate D2E/DX2 analytically ! ! A35 A(5,15,17) 97.7453 calculate D2E/DX2 analytically ! ! A36 A(5,15,18) 93.1769 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 120.5978 calculate D2E/DX2 analytically ! ! A38 A(14,15,18) 121.5408 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 115.8764 calculate D2E/DX2 analytically ! ! A40 A(15,18,19) 110.2642 calculate D2E/DX2 analytically ! ! A41 A(15,18,20) 107.0036 calculate D2E/DX2 analytically ! ! A42 A(15,18,21) 114.1593 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.2134 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 109.8936 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 108.9564 calculate D2E/DX2 analytically ! ! A46 A(7,19,18) 100.0963 calculate D2E/DX2 analytically ! ! A47 A(11,21,18) 114.1593 calculate D2E/DX2 analytically ! ! A48 A(11,21,22) 110.2642 calculate D2E/DX2 analytically ! ! A49 A(11,21,23) 107.0036 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.8936 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 108.9564 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.2134 calculate D2E/DX2 analytically ! ! A53 A(6,22,21) 100.0963 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0591 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -179.0398 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0365 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -162.204 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) 111.4574 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 178.7489 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) 16.5084 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) -69.8302 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0591 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 179.0398 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0365 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 162.204 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -111.4574 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -178.7489 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -16.5084 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 69.8302 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 160.5079 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) -105.0047 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) -160.5079 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,15) 94.4874 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) 105.0047 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) -94.4874 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,22) 136.7284 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,22) -65.105 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,22) 41.4247 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,10) 52.9106 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,13) -68.5685 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,21) 174.7727 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,10) -58.4389 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,13) -179.9181 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,21) 63.4231 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,10) 173.4336 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,13) 51.9545 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,21) -64.7043 calculate D2E/DX2 analytically ! ! D38 D(1,5,7,19) -136.7284 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,19) 65.105 calculate D2E/DX2 analytically ! ! D40 D(15,5,7,19) -41.4247 calculate D2E/DX2 analytically ! ! D41 D(1,5,15,14) -52.9106 calculate D2E/DX2 analytically ! ! D42 D(1,5,15,17) 68.5685 calculate D2E/DX2 analytically ! ! D43 D(1,5,15,18) -174.7727 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,14) 58.4389 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) 179.9181 calculate D2E/DX2 analytically ! ! D46 D(4,5,15,18) -63.4231 calculate D2E/DX2 analytically ! ! D47 D(7,5,15,14) -173.4336 calculate D2E/DX2 analytically ! ! D48 D(7,5,15,17) -51.9545 calculate D2E/DX2 analytically ! ! D49 D(7,5,15,18) 64.7043 calculate D2E/DX2 analytically ! ! D50 D(4,6,22,21) -25.271 calculate D2E/DX2 analytically ! ! D51 D(5,7,19,18) 25.271 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,4) -101.7217 calculate D2E/DX2 analytically ! ! D53 D(12,10,11,13) -0.7577 calculate D2E/DX2 analytically ! ! D54 D(12,10,11,21) 162.5526 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,4) 67.966 calculate D2E/DX2 analytically ! ! D56 D(14,10,11,13) 168.93 calculate D2E/DX2 analytically ! ! D57 D(14,10,11,21) -27.7597 calculate D2E/DX2 analytically ! ! D58 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,10,14,16) -169.9421 calculate D2E/DX2 analytically ! ! D60 D(12,10,14,15) 169.9421 calculate D2E/DX2 analytically ! ! D61 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,11,21,18) -69.175 calculate D2E/DX2 analytically ! ! D63 D(4,11,21,22) 55.0993 calculate D2E/DX2 analytically ! ! D64 D(4,11,21,23) 170.1959 calculate D2E/DX2 analytically ! ! D65 D(10,11,21,18) 26.5803 calculate D2E/DX2 analytically ! ! D66 D(10,11,21,22) 150.8546 calculate D2E/DX2 analytically ! ! D67 D(10,11,21,23) -94.0488 calculate D2E/DX2 analytically ! ! D68 D(13,11,21,18) -169.3667 calculate D2E/DX2 analytically ! ! D69 D(13,11,21,22) -45.0924 calculate D2E/DX2 analytically ! ! D70 D(13,11,21,23) 70.0042 calculate D2E/DX2 analytically ! ! D71 D(10,14,15,5) -67.966 calculate D2E/DX2 analytically ! ! D72 D(10,14,15,17) -168.93 calculate D2E/DX2 analytically ! ! D73 D(10,14,15,18) 27.7597 calculate D2E/DX2 analytically ! ! D74 D(16,14,15,5) 101.7217 calculate D2E/DX2 analytically ! ! D75 D(16,14,15,17) 0.7577 calculate D2E/DX2 analytically ! ! D76 D(16,14,15,18) -162.5526 calculate D2E/DX2 analytically ! ! D77 D(5,15,18,19) -55.0993 calculate D2E/DX2 analytically ! ! D78 D(5,15,18,20) -170.1959 calculate D2E/DX2 analytically ! ! D79 D(5,15,18,21) 69.175 calculate D2E/DX2 analytically ! ! D80 D(14,15,18,19) -150.8546 calculate D2E/DX2 analytically ! ! D81 D(14,15,18,20) 94.0488 calculate D2E/DX2 analytically ! ! D82 D(14,15,18,21) -26.5803 calculate D2E/DX2 analytically ! ! D83 D(17,15,18,19) 45.0924 calculate D2E/DX2 analytically ! ! D84 D(17,15,18,20) -70.0042 calculate D2E/DX2 analytically ! ! D85 D(17,15,18,21) 169.3667 calculate D2E/DX2 analytically ! ! D86 D(15,18,19,7) 33.9003 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,7) 149.4945 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,7) -92.7955 calculate D2E/DX2 analytically ! ! D89 D(15,18,21,11) 0.0 calculate D2E/DX2 analytically ! ! D90 D(15,18,21,22) -124.4724 calculate D2E/DX2 analytically ! ! D91 D(15,18,21,23) 119.5349 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,11) 124.4724 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -115.9927 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,11) -119.5349 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 115.9927 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D98 D(11,21,22,6) -33.9003 calculate D2E/DX2 analytically ! ! D99 D(18,21,22,6) 92.7955 calculate D2E/DX2 analytically ! ! D100 D(23,21,22,6) -149.4945 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 0.246953 -1.469404 1.138220 2 8 0 -0.225406 -2.153531 0.000000 3 6 0 0.246953 -1.469404 -1.138220 4 6 0 1.057125 -0.298585 -0.690915 5 6 0 1.057125 -0.298585 0.690915 6 1 0 1.749505 0.201250 -1.370538 7 1 0 1.749505 0.201250 1.370538 8 8 0 -0.057059 -1.941923 -2.220713 9 8 0 -0.057059 -1.941923 2.220713 10 6 0 -1.408456 0.808109 -0.711447 11 6 0 -0.333941 1.340936 -1.370065 12 1 0 -2.183150 0.236253 -1.245202 13 1 0 -0.213917 1.197061 -2.456561 14 6 0 -1.408456 0.808109 0.711447 15 6 0 -0.333941 1.340936 1.370065 16 1 0 -2.183150 0.236253 1.245202 17 1 0 -0.213917 1.197061 2.456561 18 6 0 0.498966 2.413363 0.760970 19 1 0 1.552864 2.351441 1.143001 20 1 0 0.088911 3.396998 1.127008 21 6 0 0.498966 2.413363 -0.760970 22 1 0 1.552864 2.351441 -1.143001 23 1 0 0.088911 3.396998 -1.127008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409503 0.000000 3 C 2.276441 1.409503 0.000000 4 C 2.317959 2.358617 1.492407 0.000000 5 C 1.492407 2.358617 2.317959 1.381831 0.000000 6 H 3.367880 3.365062 2.258920 1.091381 2.231326 7 H 2.258920 3.365062 3.367880 2.231326 1.091381 8 O 3.405603 2.237115 1.219626 2.506441 3.524138 9 O 1.219626 2.237115 3.405603 3.524138 2.506441 10 C 3.368786 3.267579 2.847733 2.702643 3.044747 11 C 3.811423 3.755018 2.879097 2.254847 2.978378 12 H 3.807279 3.330819 2.970877 3.330565 3.812346 13 H 4.499432 4.154671 3.010060 2.640077 3.709328 14 C 2.847733 3.267579 3.368786 3.044747 2.702643 15 C 2.879097 3.755018 3.811423 2.978378 2.254847 16 H 2.970877 3.330819 3.807279 3.812346 3.330565 17 H 3.010060 4.154671 4.499432 3.709328 2.640077 18 C 3.909183 4.686183 4.329702 3.126368 2.769677 19 H 4.037857 4.976291 4.637697 3.260620 2.733638 20 H 4.868981 5.672505 5.370113 4.230794 3.845120 21 C 4.329702 4.686183 3.909183 2.769677 3.126368 22 H 4.637697 4.976291 4.037857 2.733638 3.260620 23 H 5.370113 5.672505 4.868981 3.845120 4.230794 6 7 8 9 10 6 H 0.000000 7 H 2.741076 0.000000 8 O 2.929106 4.555650 0.000000 9 O 4.555650 2.929106 4.441426 0.000000 10 C 3.282589 3.830882 3.415675 4.241051 0.000000 11 C 2.374790 3.626367 3.402562 4.873142 1.368307 12 H 3.934807 4.723250 3.196300 4.612730 1.100937 13 H 2.454813 4.415127 3.151738 5.635133 2.150263 14 C 3.830882 3.282589 4.241051 3.415675 1.422895 15 C 3.626367 2.374790 4.873142 3.402562 2.402328 16 H 4.723250 3.934807 4.612730 3.196300 2.180744 17 H 4.415127 2.454813 5.635133 3.151738 3.408003 18 C 3.316718 2.613209 5.307365 4.626935 2.895361 19 H 3.313588 2.171120 5.686774 4.710233 3.819721 20 H 4.382706 3.609665 6.303382 5.451750 3.510609 21 C 2.613209 3.316718 4.626935 5.307365 2.493502 22 H 2.171120 3.313588 4.710233 5.686774 3.367125 23 H 3.609665 4.382706 5.451750 6.303382 3.019461 11 12 13 14 15 11 C 0.000000 12 H 2.157658 0.000000 13 H 1.102533 2.503681 0.000000 14 C 2.402328 2.180744 3.408003 0.000000 15 C 2.740130 3.388144 3.831211 1.368307 0.000000 16 H 3.388144 2.490404 4.301637 1.100937 2.157658 17 H 3.831211 4.301637 4.913123 2.150263 1.102533 18 C 2.526885 3.994782 3.512848 2.493502 1.488231 19 H 3.301008 4.912772 4.172644 3.367125 2.152374 20 H 3.262142 4.558503 4.215851 3.019461 2.113119 21 C 1.488231 3.488271 2.205135 2.895361 2.526885 22 H 2.152374 4.294446 2.485870 3.819721 3.301008 23 H 2.113119 3.894424 2.588270 3.510609 3.262142 16 17 18 19 20 16 H 0.000000 17 H 2.503681 0.000000 18 C 3.488271 2.205135 0.000000 19 H 4.294446 2.485870 1.122712 0.000000 20 H 3.894424 2.588270 1.126795 1.799056 0.000000 21 C 3.994782 3.512848 1.521941 2.177072 2.167982 22 H 4.912772 4.172644 2.177072 2.286002 2.896427 23 H 4.558503 4.215851 2.167982 2.896427 2.254017 21 22 23 21 C 0.000000 22 H 1.122712 0.000000 23 H 1.126795 1.799056 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246953 -1.469404 1.138220 2 8 0 -0.225406 -2.153531 0.000000 3 6 0 0.246953 -1.469404 -1.138220 4 6 0 1.057125 -0.298585 -0.690915 5 6 0 1.057125 -0.298585 0.690915 6 1 0 1.749505 0.201250 -1.370538 7 1 0 1.749505 0.201250 1.370538 8 8 0 -0.057059 -1.941923 -2.220713 9 8 0 -0.057059 -1.941923 2.220713 10 6 0 -1.408456 0.808109 -0.711447 11 6 0 -0.333941 1.340936 -1.370065 12 1 0 -2.183150 0.236253 -1.245202 13 1 0 -0.213917 1.197061 -2.456561 14 6 0 -1.408456 0.808109 0.711447 15 6 0 -0.333941 1.340936 1.370065 16 1 0 -2.183150 0.236253 1.245202 17 1 0 -0.213917 1.197061 2.456561 18 6 0 0.498966 2.413363 0.760970 19 1 0 1.552864 2.351441 1.143001 20 1 0 0.088911 3.396998 1.127008 21 6 0 0.498966 2.413363 -0.760970 22 1 0 1.552864 2.351441 -1.143001 23 1 0 0.088911 3.396998 -1.127008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580279 0.8567803 0.6483513 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.5241848337 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 27 Cut=1.00D-07 Err=6.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.555931733570E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9988 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=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.28D-02 Max=9.91D-02 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.68D-03 Max=3.25D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=5.95D-04 Max=6.37D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.04D-04 Max=1.69D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.15D-05 Max=3.05D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=3.99D-06 Max=4.49D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=8.11D-07 Max=1.16D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 35 RMS=1.66D-07 Max=1.98D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 16 RMS=3.04D-08 Max=3.26D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 1 RMS=7.48D-09 Max=1.02D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=2.87D-08 NDo= 39 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 -- -1.55657 -1.45703 -1.44561 -1.37176 -1.24026 Alpha occ. eigenvalues -- -1.18902 -1.18664 -0.97168 -0.89767 -0.86356 Alpha occ. eigenvalues -- -0.83451 -0.81749 -0.68328 -0.66131 -0.64514 Alpha occ. eigenvalues -- -0.64472 -0.63119 -0.59983 -0.59175 -0.57237 Alpha occ. eigenvalues -- -0.55485 -0.55003 -0.54571 -0.53141 -0.51995 Alpha occ. eigenvalues -- -0.47618 -0.47207 -0.45699 -0.45542 -0.44346 Alpha occ. eigenvalues -- -0.43328 -0.42656 -0.37639 -0.34347 Alpha virt. eigenvalues -- -0.03851 -0.01680 0.03337 0.05222 0.06456 Alpha virt. eigenvalues -- 0.06630 0.08665 0.10136 0.11602 0.11769 Alpha virt. eigenvalues -- 0.11935 0.13124 0.13788 0.13837 0.14048 Alpha virt. eigenvalues -- 0.14276 0.14701 0.15023 0.15448 0.15503 Alpha virt. eigenvalues -- 0.16319 0.16584 0.18140 0.18660 0.19401 Alpha virt. eigenvalues -- 0.19593 0.22517 0.22831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678381 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.257719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188902 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818968 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818968 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257827 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257827 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149444 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.116259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848731 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.862257 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149444 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.116259 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848731 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862257 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136898 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.913196 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900279 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.136898 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913196 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900279 Mulliken charges: 1 1 C 0.321619 2 O -0.257719 3 C 0.321619 4 C -0.188902 5 C -0.188902 6 H 0.181032 7 H 0.181032 8 O -0.257827 9 O -0.257827 10 C -0.149444 11 C -0.116259 12 H 0.151269 13 H 0.137743 14 C -0.149444 15 C -0.116259 16 H 0.151269 17 H 0.137743 18 C -0.136898 19 H 0.086804 20 H 0.099721 21 C -0.136898 22 H 0.086804 23 H 0.099721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321619 2 O -0.257719 3 C 0.321619 4 C -0.007870 5 C -0.007870 8 O -0.257827 9 O -0.257827 10 C 0.001826 11 C 0.021484 14 C 0.001826 15 C 0.021484 18 C 0.049627 21 C 0.049627 APT charges: 1 1 C 0.321619 2 O -0.257719 3 C 0.321619 4 C -0.188902 5 C -0.188902 6 H 0.181032 7 H 0.181032 8 O -0.257827 9 O -0.257827 10 C -0.149444 11 C -0.116259 12 H 0.151269 13 H 0.137743 14 C -0.149444 15 C -0.116259 16 H 0.151269 17 H 0.137743 18 C -0.136898 19 H 0.086804 20 H 0.099721 21 C -0.136898 22 H 0.086804 23 H 0.099721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321619 2 O -0.257719 3 C 0.321619 4 C -0.007870 5 C -0.007870 8 O -0.257827 9 O -0.257827 10 C 0.001826 11 C 0.021484 14 C 0.001826 15 C 0.021484 18 C 0.049627 21 C 0.049627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1718 Y= 5.4062 Z= 0.0000 Tot= 5.8261 N-N= 4.685241848337D+02 E-N=-8.391412678275D+02 KE=-4.712395118601D+01 Symmetry A' KE=-2.849932115593D+01 Symmetry A" KE=-1.862463003009D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.383 9.845 58.957 0.000 0.000 116.691 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000021486 0.000016200 0.000051985 2 8 0.000015715 -0.000005774 0.000000000 3 6 -0.000021486 0.000016200 -0.000051985 4 6 0.011262802 -0.013260764 0.005427438 5 6 0.011262802 -0.013260764 -0.005427438 6 1 -0.000013439 0.000056549 0.000009416 7 1 -0.000013439 0.000056549 -0.000009416 8 8 -0.000014712 -0.000022369 -0.000100440 9 8 -0.000014712 -0.000022369 0.000100440 10 6 -0.000004741 -0.000035400 0.000086328 11 6 -0.011234702 0.013306235 -0.005573109 12 1 -0.000006041 0.000008143 -0.000003558 13 1 0.000010591 -0.000011913 0.000009352 14 6 -0.000004741 -0.000035400 -0.000086328 15 6 -0.011234702 0.013306235 0.005573109 16 1 -0.000006041 0.000008143 0.000003558 17 1 0.000010591 -0.000011913 -0.000009352 18 6 0.000063025 -0.000051933 0.000052054 19 1 -0.000026894 -0.000012548 -0.000012984 20 1 -0.000022260 0.000010687 -0.000002212 21 6 0.000063025 -0.000051933 -0.000052054 22 1 -0.000026894 -0.000012548 0.000012984 23 1 -0.000022260 0.000010687 0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306235 RMS 0.004395412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015296017 RMS 0.001758693 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 --- -0.00950 0.00069 0.00270 0.00664 0.00770 Eigenvalues --- 0.00819 0.01054 0.01177 0.01183 0.01381 Eigenvalues --- 0.01519 0.01700 0.01895 0.02018 0.02056 Eigenvalues --- 0.02383 0.02655 0.03096 0.03180 0.03363 Eigenvalues --- 0.03428 0.03602 0.03697 0.03835 0.04532 Eigenvalues --- 0.04549 0.05143 0.05838 0.05911 0.06259 Eigenvalues --- 0.06422 0.08635 0.10573 0.11061 0.11216 Eigenvalues --- 0.11784 0.13498 0.14923 0.16471 0.24111 Eigenvalues --- 0.28945 0.28973 0.29238 0.29539 0.32595 Eigenvalues --- 0.32807 0.33926 0.34581 0.35101 0.35530 Eigenvalues --- 0.35651 0.36204 0.37262 0.37336 0.38598 Eigenvalues --- 0.40777 0.41948 0.49600 0.58919 0.63175 Eigenvalues --- 0.69368 1.17740 1.18639 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D22 1 0.44883 0.44883 -0.18135 0.18135 -0.15946 D24 D57 D73 D15 D7 1 0.15946 0.15678 -0.15678 0.15388 -0.15388 RFO step: Lambda0=1.228503741D-02 Lambda=-5.68316620D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.03315712 RMS(Int)= 0.00179374 Iteration 2 RMS(Cart)= 0.00144844 RMS(Int)= 0.00106483 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00106482 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106482 ClnCor: largest displacement from symmetrization is 8.49D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 -0.00023 0.00000 -0.00053 -0.00110 2.66247 R2 2.82024 0.00015 0.00000 -0.00388 -0.00367 2.81657 R3 2.30476 0.00010 0.00000 0.00106 0.00106 2.30581 R4 2.66357 -0.00023 0.00000 -0.00053 -0.00110 2.66247 R5 2.82024 0.00015 0.00000 -0.00388 -0.00367 2.81657 R6 2.30476 0.00010 0.00000 0.00106 0.00106 2.30581 R7 2.61128 -0.00104 0.00000 0.02616 0.02545 2.63673 R8 2.06241 0.00051 0.00000 0.00203 0.00273 2.06514 R9 4.26104 0.01530 0.00000 -0.12543 -0.12653 4.13451 R10 2.06241 0.00051 0.00000 0.00203 0.00273 2.06514 R11 4.26104 0.01530 0.00000 -0.12543 -0.12653 4.13451 R12 4.10282 0.00211 0.00000 0.07302 0.07454 4.17736 R13 4.10282 0.00211 0.00000 0.07302 0.07454 4.17736 R14 2.58573 0.00070 0.00000 0.02505 0.02556 2.61129 R15 2.08047 0.00000 0.00000 -0.00046 -0.00046 2.08001 R16 2.68888 0.00134 0.00000 -0.02666 -0.02558 2.66330 R17 2.08349 -0.00001 0.00000 -0.00033 -0.00033 2.08316 R18 2.81235 -0.00054 0.00000 0.00308 0.00162 2.81396 R19 2.58573 0.00070 0.00000 0.02505 0.02556 2.61129 R20 2.08047 0.00000 0.00000 -0.00046 -0.00046 2.08001 R21 2.08349 -0.00001 0.00000 -0.00033 -0.00033 2.08316 R22 2.81235 -0.00054 0.00000 0.00308 0.00162 2.81396 R23 2.12162 0.00106 0.00000 -0.00071 -0.00097 2.12065 R24 2.12933 0.00002 0.00000 -0.00099 -0.00099 2.12834 R25 2.87605 0.00021 0.00000 0.00264 0.00298 2.87903 R26 2.12162 0.00106 0.00000 -0.00071 -0.00097 2.12065 R27 2.12933 0.00002 0.00000 -0.00099 -0.00099 2.12834 A1 1.89723 0.00012 0.00000 0.00292 0.00334 1.90057 A2 2.03214 -0.00003 0.00000 -0.00214 -0.00236 2.02978 A3 2.35362 -0.00009 0.00000 -0.00065 -0.00087 2.35275 A4 1.87992 -0.00029 0.00000 0.00212 0.00165 1.88157 A5 1.89723 0.00012 0.00000 0.00292 0.00334 1.90057 A6 2.03214 -0.00003 0.00000 -0.00214 -0.00236 2.02978 A7 2.35362 -0.00009 0.00000 -0.00065 -0.00087 2.35275 A8 1.87520 0.00002 0.00000 -0.00397 -0.00417 1.87102 A9 2.11420 -0.00006 0.00000 -0.00822 -0.01210 2.10210 A10 1.71656 0.00085 0.00000 0.01614 0.01566 1.73222 A11 2.24301 0.00024 0.00000 -0.02834 -0.03240 2.21061 A12 1.87674 -0.00070 0.00000 0.00095 0.00056 1.87730 A13 1.44125 -0.00063 0.00000 0.09352 0.09534 1.53659 A14 1.87520 0.00002 0.00000 -0.00397 -0.00417 1.87102 A15 2.11420 -0.00006 0.00000 -0.00822 -0.01210 2.10210 A16 1.71656 0.00085 0.00000 0.01614 0.01566 1.73222 A17 2.24301 0.00024 0.00000 -0.02834 -0.03240 2.21061 A18 1.87674 -0.00070 0.00000 0.00095 0.00056 1.87730 A19 1.44125 -0.00063 0.00000 0.09352 0.09534 1.53659 A20 1.90800 0.00015 0.00000 -0.07375 -0.07466 1.83334 A21 1.90800 0.00015 0.00000 -0.07375 -0.07466 1.83334 A22 2.11939 -0.00005 0.00000 -0.00705 -0.00644 2.11295 A23 2.07298 0.00010 0.00000 -0.00863 -0.00989 2.06308 A24 2.07695 -0.00001 0.00000 0.01428 0.01488 2.09183 A25 1.62717 0.00171 0.00000 0.06836 0.06942 1.69659 A26 1.70598 -0.00047 0.00000 -0.00638 -0.00674 1.69924 A27 1.62624 -0.00174 0.00000 0.01165 0.01180 1.63805 A28 2.10483 0.00032 0.00000 -0.00636 -0.00685 2.09798 A29 2.12129 -0.00036 0.00000 -0.02139 -0.02362 2.09766 A30 2.02242 0.00014 0.00000 0.00629 0.00562 2.02804 A31 2.07298 0.00010 0.00000 -0.00863 -0.00989 2.06308 A32 2.07695 -0.00001 0.00000 0.01428 0.01488 2.09183 A33 2.11939 -0.00005 0.00000 -0.00705 -0.00644 2.11295 A34 1.62717 0.00171 0.00000 0.06836 0.06942 1.69659 A35 1.70598 -0.00047 0.00000 -0.00638 -0.00674 1.69924 A36 1.62624 -0.00174 0.00000 0.01165 0.01180 1.63805 A37 2.10483 0.00032 0.00000 -0.00636 -0.00685 2.09798 A38 2.12129 -0.00036 0.00000 -0.02139 -0.02362 2.09766 A39 2.02242 0.00014 0.00000 0.00629 0.00562 2.02804 A40 1.92447 0.00001 0.00000 -0.00106 -0.00188 1.92259 A41 1.86756 -0.00046 0.00000 0.00311 0.00319 1.87075 A42 1.99245 0.00052 0.00000 -0.00913 -0.00985 1.98260 A43 1.85377 0.00040 0.00000 0.00579 0.00604 1.85981 A44 1.91801 -0.00024 0.00000 0.00244 0.00341 1.92142 A45 1.90165 -0.00025 0.00000 -0.00005 0.00018 1.90183 A46 1.74701 0.00275 0.00000 0.00856 0.00810 1.75511 A47 1.99245 0.00052 0.00000 -0.00913 -0.00985 1.98260 A48 1.92447 0.00001 0.00000 -0.00106 -0.00188 1.92259 A49 1.86756 -0.00046 0.00000 0.00311 0.00319 1.87075 A50 1.91801 -0.00024 0.00000 0.00244 0.00341 1.92142 A51 1.90165 -0.00025 0.00000 -0.00005 0.00018 1.90183 A52 1.85377 0.00040 0.00000 0.00579 0.00604 1.85981 A53 1.74701 0.00275 0.00000 0.00856 0.00810 1.75511 D1 -0.00103 -0.00024 0.00000 0.00715 0.00707 0.00604 D2 -3.12483 -0.00033 0.00000 0.00088 0.00077 -3.12406 D3 0.00064 0.00015 0.00000 -0.00442 -0.00436 -0.00373 D4 -2.83099 -0.00051 0.00000 0.12032 0.12068 -2.71031 D5 1.94530 -0.00027 0.00000 0.00187 0.00124 1.94654 D6 3.11976 0.00027 0.00000 0.00349 0.00359 3.12335 D7 0.28813 -0.00038 0.00000 0.12823 0.12864 0.41676 D8 -1.21877 -0.00015 0.00000 0.00978 0.00919 -1.20957 D9 0.00103 0.00024 0.00000 -0.00715 -0.00707 -0.00604 D10 3.12483 0.00033 0.00000 -0.00088 -0.00077 3.12406 D11 -0.00064 -0.00015 0.00000 0.00442 0.00436 0.00373 D12 2.83099 0.00051 0.00000 -0.12032 -0.12068 2.71031 D13 -1.94530 0.00027 0.00000 -0.00187 -0.00124 -1.94654 D14 -3.11976 -0.00027 0.00000 -0.00349 -0.00359 -3.12335 D15 -0.28813 0.00038 0.00000 -0.12823 -0.12864 -0.41676 D16 1.21877 0.00015 0.00000 -0.00978 -0.00919 1.20957 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.80139 0.00064 0.00000 -0.13163 -0.12982 2.67157 D19 -1.83268 -0.00068 0.00000 -0.01693 -0.01614 -1.84882 D20 -2.80139 -0.00064 0.00000 0.13163 0.12982 -2.67157 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.64912 -0.00132 0.00000 0.11470 0.11368 1.76280 D23 1.83268 0.00068 0.00000 0.01693 0.01614 1.84882 D24 -1.64912 0.00132 0.00000 -0.11470 -0.11368 -1.76280 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.38636 -0.00041 0.00000 0.03300 0.03427 2.42063 D27 -1.13630 0.00033 0.00000 -0.11450 -0.11037 -1.24666 D28 0.72300 -0.00104 0.00000 -0.04211 -0.04036 0.68264 D29 0.92346 0.00079 0.00000 0.02098 0.02115 0.94461 D30 -1.19675 0.00019 0.00000 0.01516 0.01473 -1.18202 D31 3.05036 0.00042 0.00000 0.00749 0.00780 3.05816 D32 -1.01995 0.00062 0.00000 0.01863 0.01926 -1.00069 D33 -3.14016 0.00003 0.00000 0.01280 0.01284 -3.12732 D34 1.10694 0.00025 0.00000 0.00513 0.00592 1.11286 D35 3.02699 0.00061 0.00000 0.02037 0.02135 3.04834 D36 0.90678 0.00001 0.00000 0.01454 0.01493 0.92171 D37 -1.12930 0.00024 0.00000 0.00688 0.00801 -1.12130 D38 -2.38636 0.00041 0.00000 -0.03300 -0.03427 -2.42063 D39 1.13630 -0.00033 0.00000 0.11450 0.11037 1.24666 D40 -0.72300 0.00104 0.00000 0.04211 0.04036 -0.68264 D41 -0.92346 -0.00079 0.00000 -0.02098 -0.02115 -0.94461 D42 1.19675 -0.00019 0.00000 -0.01516 -0.01473 1.18202 D43 -3.05036 -0.00042 0.00000 -0.00749 -0.00780 -3.05816 D44 1.01995 -0.00062 0.00000 -0.01863 -0.01926 1.00069 D45 3.14016 -0.00003 0.00000 -0.01280 -0.01284 3.12732 D46 -1.10694 -0.00025 0.00000 -0.00513 -0.00592 -1.11286 D47 -3.02699 -0.00061 0.00000 -0.02037 -0.02135 -3.04834 D48 -0.90678 -0.00001 0.00000 -0.01454 -0.01493 -0.92171 D49 1.12930 -0.00024 0.00000 -0.00688 -0.00801 1.12130 D50 -0.44106 -0.00074 0.00000 0.07967 0.07945 -0.36161 D51 0.44106 0.00074 0.00000 -0.07967 -0.07945 0.36161 D52 -1.77538 -0.00047 0.00000 -0.03317 -0.03361 -1.80899 D53 -0.01322 0.00008 0.00000 0.00017 -0.00007 -0.01329 D54 2.83708 0.00056 0.00000 -0.08693 -0.08620 2.75088 D55 1.18623 -0.00026 0.00000 -0.04073 -0.04111 1.14512 D56 2.94838 0.00030 0.00000 -0.00739 -0.00756 2.94082 D57 -0.48450 0.00077 0.00000 -0.09449 -0.09369 -0.57819 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.96605 -0.00020 0.00000 0.00954 0.00960 -2.95645 D60 2.96605 0.00020 0.00000 -0.00954 -0.00960 2.95645 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20733 -0.00154 0.00000 0.00480 0.00418 -1.20316 D63 0.96166 -0.00145 0.00000 0.00033 -0.00012 0.96155 D64 2.97048 -0.00122 0.00000 0.00835 0.00782 2.97830 D65 0.46391 -0.00064 0.00000 0.09014 0.08945 0.55336 D66 2.63291 -0.00055 0.00000 0.08567 0.08516 2.71807 D67 -1.64146 -0.00033 0.00000 0.09369 0.09310 -1.54837 D68 -2.95601 -0.00015 0.00000 0.00519 0.00491 -2.95109 D69 -0.78701 -0.00007 0.00000 0.00072 0.00062 -0.78639 D70 1.22180 0.00016 0.00000 0.00873 0.00856 1.23036 D71 -1.18623 0.00026 0.00000 0.04073 0.04111 -1.14512 D72 -2.94838 -0.00030 0.00000 0.00739 0.00756 -2.94082 D73 0.48450 -0.00077 0.00000 0.09449 0.09369 0.57819 D74 1.77538 0.00047 0.00000 0.03317 0.03361 1.80899 D75 0.01322 -0.00008 0.00000 -0.00017 0.00007 0.01329 D76 -2.83708 -0.00056 0.00000 0.08693 0.08620 -2.75088 D77 -0.96166 0.00145 0.00000 -0.00033 0.00012 -0.96155 D78 -2.97048 0.00122 0.00000 -0.00835 -0.00782 -2.97830 D79 1.20733 0.00154 0.00000 -0.00480 -0.00418 1.20316 D80 -2.63291 0.00055 0.00000 -0.08567 -0.08516 -2.71807 D81 1.64146 0.00033 0.00000 -0.09369 -0.09310 1.54837 D82 -0.46391 0.00064 0.00000 -0.09014 -0.08945 -0.55336 D83 0.78701 0.00007 0.00000 -0.00072 -0.00062 0.78639 D84 -1.22180 -0.00016 0.00000 -0.00873 -0.00856 -1.23036 D85 2.95601 0.00015 0.00000 -0.00519 -0.00491 2.95109 D86 0.59167 0.00145 0.00000 0.00451 0.00599 0.59766 D87 2.60917 0.00113 0.00000 0.01082 0.01212 2.62130 D88 -1.61959 0.00094 0.00000 0.01528 0.01755 -1.60203 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.17245 -0.00022 0.00000 0.00629 0.00712 -2.16534 D91 2.08628 -0.00043 0.00000 -0.00200 -0.00218 2.08410 D92 2.17245 0.00022 0.00000 -0.00629 -0.00712 2.16534 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.02445 -0.00021 0.00000 -0.00829 -0.00929 -2.03375 D95 -2.08628 0.00043 0.00000 0.00200 0.00218 -2.08410 D96 2.02445 0.00021 0.00000 0.00829 0.00929 2.03375 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59167 -0.00145 0.00000 -0.00451 -0.00599 -0.59766 D99 1.61959 -0.00094 0.00000 -0.01528 -0.01755 1.60203 D100 -2.60917 -0.00113 0.00000 -0.01082 -0.01212 -2.62130 Item Value Threshold Converged? Maximum Force 0.015296 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.164546 0.001800 NO RMS Displacement 0.033458 0.001200 NO Predicted change in Energy= 4.443645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268797 -1.462605 1.138435 2 8 0 -0.188967 -2.155046 0.000000 3 6 0 0.268797 -1.462605 -1.138435 4 6 0 1.046861 -0.270210 -0.697649 5 6 0 1.046861 -0.270210 0.697649 6 1 0 1.806507 0.167393 -1.350112 7 1 0 1.806507 0.167393 1.350112 8 8 0 -0.026932 -1.944719 -2.219621 9 8 0 -0.026932 -1.944719 2.219621 10 6 0 -1.446484 0.842514 -0.704679 11 6 0 -0.320127 1.305361 -1.357792 12 1 0 -2.247593 0.323327 -1.252582 13 1 0 -0.203976 1.147686 -2.442617 14 6 0 -1.446484 0.842514 0.704679 15 6 0 -0.320127 1.305361 1.357792 16 1 0 -2.247593 0.323327 1.252582 17 1 0 -0.203976 1.147686 2.442617 18 6 0 0.494064 2.400449 0.761759 19 1 0 1.546933 2.353266 1.147216 20 1 0 0.061533 3.373793 1.127818 21 6 0 0.494064 2.400449 -0.761759 22 1 0 1.546933 2.353266 -1.147216 23 1 0 0.061533 3.373793 -1.127818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408920 0.000000 3 C 2.276871 1.408920 0.000000 4 C 2.323445 2.359363 1.490464 0.000000 5 C 1.490464 2.359363 2.323445 1.395299 0.000000 6 H 3.348778 3.346407 2.250834 1.092825 2.227529 7 H 2.250834 3.346407 3.348778 2.227529 1.092825 8 O 3.405353 2.235444 1.220185 2.504677 3.530931 9 O 1.220185 2.235444 3.405353 3.530931 2.504677 10 C 3.413624 3.326152 2.905840 2.730379 3.069437 11 C 3.773542 3.719573 2.838413 2.187891 2.928467 12 H 3.903683 3.456767 3.087848 3.393179 3.874160 13 H 4.456576 4.107876 2.956015 2.572923 3.665555 14 C 2.905840 3.326152 3.413624 3.069437 2.730379 15 C 2.838413 3.719573 3.773542 2.928467 2.187891 16 H 3.087848 3.456767 3.903683 3.874160 3.393179 17 H 2.956015 4.107876 4.456576 3.665555 2.572923 18 C 3.887906 4.668976 4.310994 3.093198 2.728023 19 H 4.024250 4.965313 4.628035 3.245956 2.708285 20 H 4.840849 5.648255 5.345055 4.193084 3.799299 21 C 4.310994 4.668976 3.887906 2.728023 3.093198 22 H 4.628035 4.965313 4.024250 2.708285 3.245956 23 H 5.345055 5.648255 4.840849 3.799299 4.193084 6 7 8 9 10 6 H 0.000000 7 H 2.700224 0.000000 8 O 2.928918 4.534921 0.000000 9 O 4.534921 2.928918 4.439241 0.000000 10 C 3.384424 3.906393 3.475463 4.281976 0.000000 11 C 2.411971 3.626332 3.375164 4.842196 1.381834 12 H 4.058270 4.820172 3.318213 4.704420 1.100695 13 H 2.489294 4.403159 3.105486 5.597390 2.158097 14 C 3.906393 3.384424 4.281976 3.475463 1.409357 15 C 3.626332 2.411971 4.842196 3.375164 2.395139 16 H 4.820172 4.058270 4.704420 3.318213 2.177660 17 H 4.403159 2.489294 5.597390 3.105486 3.397414 18 C 3.342012 2.656163 5.295332 4.612730 2.888482 19 H 3.328975 2.210563 5.682017 4.701040 3.830461 20 H 4.412037 3.657233 6.284882 5.430141 3.469803 21 C 2.656163 3.342012 4.612730 5.295332 2.489206 22 H 2.210563 3.328975 4.701040 5.682017 3.382123 23 H 3.657233 4.412037 5.430141 6.284882 2.976666 11 12 13 14 15 11 C 0.000000 12 H 2.165777 0.000000 13 H 1.102360 2.504420 0.000000 14 C 2.395139 2.177660 3.397414 0.000000 15 C 2.715583 3.390217 3.805451 1.381834 0.000000 16 H 3.390217 2.505165 4.302375 1.100695 2.165777 17 H 3.805451 4.302375 4.885233 2.158097 1.102360 18 C 2.520837 3.986062 3.510655 2.489206 1.489086 19 H 3.295312 4.927283 4.172051 3.382123 2.151362 20 H 3.256122 4.505964 4.215928 2.976666 2.115883 21 C 1.489086 3.474482 2.209515 2.888482 2.520837 22 H 2.151362 4.304670 2.489411 3.830461 3.295312 23 H 2.115883 3.827920 2.598989 3.469803 3.256122 16 17 18 19 20 16 H 0.000000 17 H 2.504420 0.000000 18 C 3.474482 2.209515 0.000000 19 H 4.304670 2.489411 1.122201 0.000000 20 H 3.827920 2.598989 1.126269 1.802293 0.000000 21 C 3.986062 3.510655 1.523518 2.180584 2.169098 22 H 4.927283 4.172051 2.180584 2.294433 2.902355 23 H 4.505964 4.215928 2.169098 2.902355 2.255636 21 22 23 21 C 0.000000 22 H 1.122201 0.000000 23 H 1.126269 1.802293 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240450 -1.468274 1.138435 2 8 0 -0.228124 -2.153446 0.000000 3 6 0 0.240450 -1.468274 -1.138435 4 6 0 1.037130 -0.288235 -0.697649 5 6 0 1.037130 -0.288235 0.697649 6 1 0 1.803550 0.137392 -1.350112 7 1 0 1.803550 0.137392 1.350112 8 8 0 -0.062808 -1.945688 -2.219621 9 8 0 -0.062808 -1.945688 2.219621 10 6 0 -1.438446 0.863479 -0.704679 11 6 0 -0.304964 1.308594 -1.357792 12 1 0 -2.247604 0.356928 -1.252582 13 1 0 -0.191302 1.149115 -2.442617 14 6 0 -1.438446 0.863479 0.704679 15 6 0 -0.304964 1.308594 1.357792 16 1 0 -2.247604 0.356928 1.252582 17 1 0 -0.191302 1.149115 2.442617 18 6 0 0.526312 2.390769 0.761759 19 1 0 1.578310 2.327070 1.147216 20 1 0 0.109109 3.370781 1.127818 21 6 0 0.526312 2.390769 -0.761759 22 1 0 1.578310 2.327070 -1.147216 23 1 0 0.109109 3.370781 -1.127818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541166 0.8575869 0.6517241 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.5550167400 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005083 Ang= 0.58 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=8.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.517021123327E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000676225 0.000103865 0.000628962 2 8 -0.000109257 -0.000114043 0.000000000 3 6 -0.000676225 0.000103865 -0.000628962 4 6 0.004900419 -0.006116894 -0.001879865 5 6 0.004900419 -0.006116894 0.001879865 6 1 -0.001054098 0.001149017 -0.000424633 7 1 -0.001054098 0.001149017 0.000424633 8 8 0.000025832 -0.000043378 -0.000130728 9 8 0.000025832 -0.000043378 0.000130728 10 6 -0.001488592 -0.002645384 0.004553958 11 6 -0.002746579 0.006622965 -0.004597441 12 1 -0.000148657 0.000122995 0.000172719 13 1 0.000124744 0.000001795 -0.000181172 14 6 -0.001488592 -0.002645384 -0.004553958 15 6 -0.002746579 0.006622965 0.004597441 16 1 -0.000148657 0.000122995 -0.000172719 17 1 0.000124744 0.000001795 0.000181172 18 6 0.000756153 0.000428345 -0.000674212 19 1 0.000072093 0.000264814 -0.000193913 20 1 0.000289538 0.000168881 0.000065595 21 6 0.000756153 0.000428345 0.000674212 22 1 0.000072093 0.000264814 0.000193913 23 1 0.000289538 0.000168881 -0.000065595 ------------------------------------------------------------------- Cartesian Forces: Max 0.006622965 RMS 0.002236217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004904069 RMS 0.000800039 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 --- -0.02104 0.00069 0.00270 0.00694 0.00768 Eigenvalues --- 0.00850 0.01053 0.01179 0.01182 0.01442 Eigenvalues --- 0.01517 0.01699 0.01901 0.02016 0.02059 Eigenvalues --- 0.02382 0.02654 0.03093 0.03170 0.03352 Eigenvalues --- 0.03428 0.03594 0.03709 0.03833 0.04531 Eigenvalues --- 0.04533 0.05449 0.05834 0.05907 0.06248 Eigenvalues --- 0.06430 0.08616 0.10553 0.11058 0.11212 Eigenvalues --- 0.11771 0.13477 0.14902 0.16466 0.24086 Eigenvalues --- 0.28929 0.28952 0.29217 0.29521 0.32577 Eigenvalues --- 0.32781 0.33923 0.34572 0.35091 0.35510 Eigenvalues --- 0.35643 0.36201 0.37257 0.37319 0.38588 Eigenvalues --- 0.40758 0.41839 0.49578 0.58871 0.63158 Eigenvalues --- 0.69247 1.17740 1.18637 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D7 1 0.47425 0.47425 -0.17091 0.17091 -0.15204 D15 D4 D12 D24 D22 1 0.15204 -0.14724 0.14724 0.14563 -0.14563 RFO step: Lambda0=1.847816688D-03 Lambda=-5.04656740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01243833 RMS(Int)= 0.00041078 Iteration 2 RMS(Cart)= 0.00033831 RMS(Int)= 0.00022963 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022963 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66247 0.00071 0.00000 -0.00020 -0.00038 2.66210 R2 2.81657 0.00035 0.00000 -0.00319 -0.00313 2.81344 R3 2.30581 0.00013 0.00000 0.00112 0.00112 2.30694 R4 2.66247 0.00071 0.00000 -0.00020 -0.00038 2.66210 R5 2.81657 0.00035 0.00000 -0.00319 -0.00313 2.81344 R6 2.30581 0.00013 0.00000 0.00112 0.00112 2.30694 R7 2.63673 0.00313 0.00000 0.03008 0.03006 2.66679 R8 2.06514 0.00025 0.00000 0.00079 0.00080 2.06594 R9 4.13451 0.00490 0.00000 -0.10289 -0.10304 4.03148 R10 2.06514 0.00025 0.00000 0.00079 0.00080 2.06594 R11 4.13451 0.00490 0.00000 -0.10289 -0.10304 4.03148 R12 4.17736 0.00112 0.00000 0.07656 0.07671 4.25407 R13 4.17736 0.00112 0.00000 0.07656 0.07671 4.25407 R14 2.61129 0.00340 0.00000 0.02590 0.02596 2.63724 R15 2.08001 -0.00004 0.00000 -0.00010 -0.00010 2.07992 R16 2.66330 -0.00215 0.00000 -0.02952 -0.02941 2.63389 R17 2.08316 0.00019 0.00000 0.00016 0.00016 2.08332 R18 2.81396 0.00105 0.00000 0.00380 0.00371 2.81768 R19 2.61129 0.00340 0.00000 0.02590 0.02596 2.63724 R20 2.08001 -0.00004 0.00000 -0.00010 -0.00010 2.07992 R21 2.08316 0.00019 0.00000 0.00016 0.00016 2.08332 R22 2.81396 0.00105 0.00000 0.00380 0.00371 2.81768 R23 2.12065 0.00025 0.00000 -0.00046 -0.00043 2.12022 R24 2.12834 0.00006 0.00000 -0.00028 -0.00028 2.12806 R25 2.87903 0.00051 0.00000 0.00011 0.00024 2.87927 R26 2.12065 0.00025 0.00000 -0.00046 -0.00043 2.12022 R27 2.12834 0.00006 0.00000 -0.00028 -0.00028 2.12806 A1 1.90057 -0.00021 0.00000 0.00295 0.00309 1.90366 A2 2.02978 0.00015 0.00000 -0.00220 -0.00228 2.02750 A3 2.35275 0.00005 0.00000 -0.00066 -0.00074 2.35201 A4 1.88157 0.00077 0.00000 0.00297 0.00286 1.88443 A5 1.90057 -0.00021 0.00000 0.00295 0.00309 1.90366 A6 2.02978 0.00015 0.00000 -0.00220 -0.00228 2.02750 A7 2.35275 0.00005 0.00000 -0.00066 -0.00074 2.35201 A8 1.87102 -0.00018 0.00000 -0.00443 -0.00452 1.86650 A9 2.10210 0.00034 0.00000 -0.00506 -0.00635 2.09576 A10 1.73222 0.00039 0.00000 0.01939 0.01933 1.75155 A11 2.21061 0.00019 0.00000 -0.01983 -0.02067 2.18993 A12 1.87730 -0.00045 0.00000 0.00181 0.00179 1.87908 A13 1.53659 -0.00055 0.00000 0.03921 0.03960 1.57619 A14 1.87102 -0.00018 0.00000 -0.00443 -0.00452 1.86650 A15 2.10210 0.00034 0.00000 -0.00506 -0.00635 2.09576 A16 1.73222 0.00039 0.00000 0.01939 0.01933 1.75155 A17 2.21061 0.00019 0.00000 -0.01983 -0.02067 2.18993 A18 1.87730 -0.00045 0.00000 0.00181 0.00179 1.87908 A19 1.53659 -0.00055 0.00000 0.03921 0.03960 1.57619 A20 1.83334 0.00041 0.00000 -0.02988 -0.03025 1.80309 A21 1.83334 0.00041 0.00000 -0.02988 -0.03025 1.80309 A22 2.11295 0.00005 0.00000 -0.00693 -0.00690 2.10605 A23 2.06308 0.00032 0.00000 -0.00276 -0.00291 2.06018 A24 2.09183 -0.00028 0.00000 0.01185 0.01189 2.10372 A25 1.69659 -0.00010 0.00000 0.00631 0.00654 1.70313 A26 1.69924 -0.00019 0.00000 0.00911 0.00901 1.70825 A27 1.63805 -0.00040 0.00000 0.02461 0.02462 1.66267 A28 2.09798 0.00022 0.00000 -0.00565 -0.00580 2.09218 A29 2.09766 -0.00005 0.00000 -0.01141 -0.01181 2.08585 A30 2.02804 0.00008 0.00000 0.00258 0.00220 2.03024 A31 2.06308 0.00032 0.00000 -0.00276 -0.00291 2.06018 A32 2.09183 -0.00028 0.00000 0.01185 0.01189 2.10372 A33 2.11295 0.00005 0.00000 -0.00693 -0.00690 2.10605 A34 1.69659 -0.00010 0.00000 0.00631 0.00654 1.70313 A35 1.69924 -0.00019 0.00000 0.00911 0.00901 1.70825 A36 1.63805 -0.00040 0.00000 0.02461 0.02462 1.66267 A37 2.09798 0.00022 0.00000 -0.00565 -0.00580 2.09218 A38 2.09766 -0.00005 0.00000 -0.01141 -0.01181 2.08585 A39 2.02804 0.00008 0.00000 0.00258 0.00220 2.03024 A40 1.92259 -0.00030 0.00000 -0.00113 -0.00117 1.92143 A41 1.87075 0.00008 0.00000 0.00463 0.00462 1.87537 A42 1.98260 0.00023 0.00000 -0.00405 -0.00418 1.97842 A43 1.85981 0.00008 0.00000 -0.00111 -0.00110 1.85872 A44 1.92142 0.00028 0.00000 0.00132 0.00142 1.92284 A45 1.90183 -0.00039 0.00000 0.00061 0.00068 1.90251 A46 1.75511 0.00085 0.00000 -0.01703 -0.01706 1.73805 A47 1.98260 0.00023 0.00000 -0.00405 -0.00418 1.97842 A48 1.92259 -0.00030 0.00000 -0.00113 -0.00117 1.92143 A49 1.87075 0.00008 0.00000 0.00463 0.00462 1.87537 A50 1.92142 0.00028 0.00000 0.00132 0.00142 1.92284 A51 1.90183 -0.00039 0.00000 0.00061 0.00068 1.90251 A52 1.85981 0.00008 0.00000 -0.00111 -0.00110 1.85872 A53 1.75511 0.00085 0.00000 -0.01703 -0.01706 1.73805 D1 0.00604 -0.00023 0.00000 0.00033 0.00033 0.00637 D2 -3.12406 -0.00033 0.00000 -0.00603 -0.00602 -3.13008 D3 -0.00373 0.00015 0.00000 -0.00019 -0.00019 -0.00392 D4 -2.71031 -0.00059 0.00000 0.06490 0.06498 -2.64533 D5 1.94654 -0.00024 0.00000 0.00818 0.00811 1.95464 D6 3.12335 0.00026 0.00000 0.00783 0.00783 3.13118 D7 0.41676 -0.00047 0.00000 0.07292 0.07300 0.48977 D8 -1.20957 -0.00012 0.00000 0.01620 0.01613 -1.19345 D9 -0.00604 0.00023 0.00000 -0.00033 -0.00033 -0.00637 D10 3.12406 0.00033 0.00000 0.00603 0.00602 3.13008 D11 0.00373 -0.00015 0.00000 0.00019 0.00019 0.00392 D12 2.71031 0.00059 0.00000 -0.06490 -0.06498 2.64533 D13 -1.94654 0.00024 0.00000 -0.00818 -0.00811 -1.95464 D14 -3.12335 -0.00026 0.00000 -0.00783 -0.00783 -3.13118 D15 -0.41676 0.00047 0.00000 -0.07292 -0.07300 -0.48977 D16 1.20957 0.00012 0.00000 -0.01620 -0.01613 1.19345 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.67157 0.00083 0.00000 -0.06517 -0.06469 2.60688 D19 -1.84882 -0.00018 0.00000 -0.02075 -0.02064 -1.86945 D20 -2.67157 -0.00083 0.00000 0.06517 0.06469 -2.60688 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.76280 -0.00102 0.00000 0.04442 0.04405 1.80685 D23 1.84882 0.00018 0.00000 0.02075 0.02064 1.86945 D24 -1.76280 0.00102 0.00000 -0.04442 -0.04405 -1.80685 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.42063 -0.00001 0.00000 0.02800 0.02803 2.44866 D27 -1.24666 0.00079 0.00000 -0.04550 -0.04468 -1.29134 D28 0.68264 -0.00017 0.00000 -0.01735 -0.01724 0.66540 D29 0.94461 -0.00002 0.00000 0.00400 0.00395 0.94856 D30 -1.18202 -0.00018 0.00000 0.00631 0.00628 -1.17574 D31 3.05816 -0.00016 0.00000 -0.00202 -0.00211 3.05605 D32 -1.00069 0.00015 0.00000 0.00046 0.00043 -1.00027 D33 -3.12732 -0.00001 0.00000 0.00277 0.00276 -3.12457 D34 1.11286 0.00001 0.00000 -0.00556 -0.00564 1.10722 D35 3.04834 0.00025 0.00000 0.00658 0.00675 3.05509 D36 0.92171 0.00009 0.00000 0.00888 0.00908 0.93079 D37 -1.12130 0.00011 0.00000 0.00055 0.00069 -1.12061 D38 -2.42063 0.00001 0.00000 -0.02800 -0.02803 -2.44866 D39 1.24666 -0.00079 0.00000 0.04550 0.04468 1.29134 D40 -0.68264 0.00017 0.00000 0.01735 0.01724 -0.66540 D41 -0.94461 0.00002 0.00000 -0.00400 -0.00395 -0.94856 D42 1.18202 0.00018 0.00000 -0.00631 -0.00628 1.17574 D43 -3.05816 0.00016 0.00000 0.00202 0.00211 -3.05605 D44 1.00069 -0.00015 0.00000 -0.00046 -0.00043 1.00027 D45 3.12732 0.00001 0.00000 -0.00277 -0.00276 3.12457 D46 -1.11286 -0.00001 0.00000 0.00556 0.00564 -1.10722 D47 -3.04834 -0.00025 0.00000 -0.00658 -0.00675 -3.05509 D48 -0.92171 -0.00009 0.00000 -0.00888 -0.00908 -0.93079 D49 1.12130 -0.00011 0.00000 -0.00055 -0.00069 1.12061 D50 -0.36161 -0.00024 0.00000 0.03779 0.03779 -0.32382 D51 0.36161 0.00024 0.00000 -0.03779 -0.03779 0.32382 D52 -1.80899 -0.00003 0.00000 -0.01953 -0.01953 -1.82852 D53 -0.01329 -0.00026 0.00000 -0.00626 -0.00631 -0.01960 D54 2.75088 0.00051 0.00000 -0.04985 -0.04972 2.70116 D55 1.14512 0.00048 0.00000 -0.00519 -0.00525 1.13988 D56 2.94082 0.00025 0.00000 0.00808 0.00797 2.94879 D57 -0.57819 0.00103 0.00000 -0.03551 -0.03544 -0.61363 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.95645 -0.00054 0.00000 -0.01211 -0.01218 -2.96864 D60 2.95645 0.00054 0.00000 0.01211 0.01218 2.96864 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20316 -0.00065 0.00000 0.01320 0.01319 -1.18997 D63 0.96155 -0.00034 0.00000 0.01108 0.01108 0.97263 D64 2.97830 -0.00036 0.00000 0.01174 0.01174 2.99004 D65 0.55336 -0.00102 0.00000 0.03344 0.03333 0.58669 D66 2.71807 -0.00071 0.00000 0.03131 0.03122 2.74929 D67 -1.54837 -0.00073 0.00000 0.03197 0.03188 -1.51648 D68 -2.95109 -0.00024 0.00000 -0.01005 -0.01012 -2.96121 D69 -0.78639 0.00006 0.00000 -0.01217 -0.01222 -0.79861 D70 1.23036 0.00005 0.00000 -0.01151 -0.01156 1.21880 D71 -1.14512 -0.00048 0.00000 0.00519 0.00525 -1.13988 D72 -2.94082 -0.00025 0.00000 -0.00808 -0.00797 -2.94879 D73 0.57819 -0.00103 0.00000 0.03551 0.03544 0.61363 D74 1.80899 0.00003 0.00000 0.01953 0.01953 1.82852 D75 0.01329 0.00026 0.00000 0.00626 0.00631 0.01960 D76 -2.75088 -0.00051 0.00000 0.04985 0.04972 -2.70116 D77 -0.96155 0.00034 0.00000 -0.01108 -0.01108 -0.97263 D78 -2.97830 0.00036 0.00000 -0.01174 -0.01174 -2.99004 D79 1.20316 0.00065 0.00000 -0.01320 -0.01319 1.18997 D80 -2.71807 0.00071 0.00000 -0.03131 -0.03122 -2.74929 D81 1.54837 0.00073 0.00000 -0.03197 -0.03188 1.51648 D82 -0.55336 0.00102 0.00000 -0.03344 -0.03333 -0.58669 D83 0.78639 -0.00006 0.00000 0.01217 0.01222 0.79861 D84 -1.23036 -0.00005 0.00000 0.01151 0.01156 -1.21880 D85 2.95109 0.00024 0.00000 0.01005 0.01012 2.96121 D86 0.59766 0.00037 0.00000 -0.00400 -0.00377 0.59389 D87 2.62130 0.00036 0.00000 0.00028 0.00048 2.62178 D88 -1.60203 0.00009 0.00000 0.00108 0.00141 -1.60062 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16534 0.00001 0.00000 0.00346 0.00351 -2.16183 D91 2.08410 -0.00002 0.00000 0.00369 0.00363 2.08774 D92 2.16534 -0.00001 0.00000 -0.00346 -0.00351 2.16183 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03375 -0.00003 0.00000 0.00023 0.00012 -2.03362 D95 -2.08410 0.00002 0.00000 -0.00369 -0.00363 -2.08774 D96 2.03375 0.00003 0.00000 -0.00023 -0.00012 2.03362 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59766 -0.00037 0.00000 0.00400 0.00377 -0.59389 D99 1.60203 -0.00009 0.00000 -0.00108 -0.00141 1.60062 D100 -2.62130 -0.00036 0.00000 -0.00028 -0.00048 -2.62178 Item Value Threshold Converged? Maximum Force 0.004904 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.044281 0.001800 NO RMS Displacement 0.012496 0.001200 NO Predicted change in Energy= 7.404907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264537 -1.459376 1.139460 2 8 0 -0.182217 -2.156899 0.000000 3 6 0 0.264537 -1.459376 -1.139460 4 6 0 1.025100 -0.255275 -0.705602 5 6 0 1.025100 -0.255275 0.705602 6 1 0 1.817782 0.150097 -1.340047 7 1 0 1.817782 0.150097 1.340047 8 8 0 -0.032068 -1.945855 -2.219119 9 8 0 -0.032068 -1.945855 2.219119 10 6 0 -1.443682 0.835418 -0.696897 11 6 0 -0.298050 1.287935 -1.352923 12 1 0 -2.252311 0.340602 -1.256086 13 1 0 -0.190205 1.133591 -2.439171 14 6 0 -1.443682 0.835418 0.696897 15 6 0 -0.298050 1.287935 1.352923 16 1 0 -2.252311 0.340602 1.256086 17 1 0 -0.190205 1.133591 2.439171 18 6 0 0.494197 2.404257 0.761822 19 1 0 1.546999 2.376699 1.148695 20 1 0 0.043909 3.369089 1.128554 21 6 0 0.494197 2.404257 -0.761822 22 1 0 1.546999 2.376699 -1.148695 23 1 0 0.043909 3.369089 -1.128554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408721 0.000000 3 C 2.278920 1.408721 0.000000 4 C 2.330788 2.360437 1.488808 0.000000 5 C 1.488808 2.360437 2.330788 1.411205 0.000000 6 H 3.339301 3.334359 2.245708 1.093248 2.230998 7 H 2.245708 3.334359 3.339301 2.230998 1.093248 8 O 3.406566 2.234183 1.220778 2.503278 3.539727 9 O 1.220778 2.234183 3.406566 3.539727 2.503278 10 C 3.399456 3.321283 2.894815 2.698994 3.041628 11 C 3.751825 3.702795 2.812434 2.133365 2.893052 12 H 3.913194 3.478585 3.096457 3.376318 3.865840 13 H 4.442620 4.095966 2.935901 2.532030 3.646302 14 C 2.894815 3.321283 3.399456 3.041628 2.698994 15 C 2.812434 3.702795 3.751825 2.893052 2.133365 16 H 3.096457 3.478585 3.913194 3.865840 3.376318 17 H 2.935901 4.095966 4.442620 3.646302 2.532030 18 C 3.888832 4.673548 4.312224 3.083554 2.712587 19 H 4.044782 4.986301 4.647132 3.261607 2.719558 20 H 4.833515 5.644582 5.339161 4.178861 3.778576 21 C 4.312224 4.673548 3.888832 2.712587 3.083554 22 H 4.647132 4.986301 4.044782 2.719558 3.261607 23 H 5.339161 5.644582 4.833515 3.778576 4.178861 6 7 8 9 10 6 H 0.000000 7 H 2.680094 0.000000 8 O 2.930482 4.525773 0.000000 9 O 4.525773 2.930482 4.438238 0.000000 10 C 3.394179 3.905887 3.470633 4.269811 0.000000 11 C 2.402412 3.608810 3.358339 4.825726 1.395569 12 H 4.075414 4.831341 3.329384 4.715338 1.100644 13 H 2.491455 4.391100 3.091346 5.586382 2.166939 14 C 3.905887 3.394179 4.269811 3.470633 1.393795 15 C 3.608810 2.402412 4.825726 3.358339 2.391445 16 H 4.831341 4.075414 4.715338 3.329384 2.170914 17 H 4.391100 2.491455 5.586382 3.091346 3.390433 18 C 3.354247 2.677212 5.299664 4.617808 2.888683 19 H 3.350361 2.251155 5.702640 4.724800 3.837438 20 H 4.427474 3.681476 6.281825 5.426208 3.459001 21 C 2.677212 3.354247 4.617808 5.299664 2.494162 22 H 2.251155 3.350361 4.724800 5.702640 3.394678 23 H 3.681476 4.427474 5.426208 6.281825 2.969636 11 12 13 14 15 11 C 0.000000 12 H 2.173926 0.000000 13 H 1.102445 2.506153 0.000000 14 C 2.391445 2.170914 3.390433 0.000000 15 C 2.705847 3.394629 3.796766 1.395569 0.000000 16 H 3.394629 2.512172 4.305350 1.100644 2.173926 17 H 3.796766 4.305350 4.878342 2.166939 1.102445 18 C 2.519123 3.984210 3.511318 2.494162 1.491050 19 H 3.293586 4.935932 4.175641 3.394678 2.152051 20 H 3.256665 4.486744 4.216743 2.969636 2.120962 21 C 1.491050 3.470775 2.212803 2.888683 2.519123 22 H 2.152051 4.311842 2.495701 3.837438 3.293586 23 H 2.120962 3.802713 2.601918 3.459001 3.256665 16 17 18 19 20 16 H 0.000000 17 H 2.506153 0.000000 18 C 3.470775 2.212803 0.000000 19 H 4.311842 2.495701 1.121973 0.000000 20 H 3.802713 2.601918 1.126122 1.801256 0.000000 21 C 3.984210 3.511318 1.523644 2.181565 2.169604 22 H 4.935932 4.175641 2.181565 2.297390 2.903443 23 H 4.486744 4.216743 2.169604 2.903443 2.257108 21 22 23 21 C 0.000000 22 H 1.121973 0.000000 23 H 1.126122 1.801256 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242849 -1.463385 1.139460 2 8 0 -0.211853 -2.155753 0.000000 3 6 0 0.242849 -1.463385 -1.139460 4 6 0 1.017135 -0.268062 -0.705602 5 6 0 1.017135 -0.268062 0.705602 6 1 0 1.814402 0.128216 -1.340047 7 1 0 1.814402 0.128216 1.340047 8 8 0 -0.059301 -1.946440 -2.219119 9 8 0 -0.059301 -1.946440 2.219119 10 6 0 -1.439010 0.850797 -0.696897 11 6 0 -0.288277 1.290180 -1.352923 12 1 0 -2.253246 0.365262 -1.256086 13 1 0 -0.182205 1.134613 -2.439171 14 6 0 -1.439010 0.850797 0.696897 15 6 0 -0.288277 1.290180 1.352923 16 1 0 -2.253246 0.365262 1.256086 17 1 0 -0.182205 1.134613 2.439171 18 6 0 0.516686 2.397368 0.761822 19 1 0 1.569104 2.357770 1.148695 20 1 0 0.077464 3.367287 1.128554 21 6 0 0.516686 2.397368 -0.761822 22 1 0 1.569104 2.357770 -1.148695 23 1 0 0.077464 3.367287 -1.128554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598943 0.8613356 0.6529745 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.9940205648 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001929 Ang= -0.22 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=4.68D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.518869008982E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000052467 -0.000906063 0.000398432 2 8 -0.000235333 0.000077364 0.000000000 3 6 -0.000052467 -0.000906063 -0.000398432 4 6 -0.003862279 0.004597599 -0.008197792 5 6 -0.003862279 0.004597599 0.008197792 6 1 0.000493214 0.000027330 -0.000227118 7 1 0.000493214 0.000027330 0.000227118 8 8 0.000070064 0.000067020 0.000081194 9 8 0.000070064 0.000067020 -0.000081194 10 6 -0.004754420 -0.002277171 0.005670169 11 6 0.008828915 -0.003526618 -0.000870275 12 1 -0.000224619 0.000390430 0.000004108 13 1 -0.000328994 0.000447407 -0.000323181 14 6 -0.004754420 -0.002277171 -0.005670169 15 6 0.008828915 -0.003526618 0.000870275 16 1 -0.000224619 0.000390430 -0.000004108 17 1 -0.000328994 0.000447407 0.000323181 18 6 -0.000418815 0.001140198 -0.000174859 19 1 0.000151339 -0.000111933 -0.000252139 20 1 0.000215729 0.000113118 0.000002285 21 6 -0.000418815 0.001140198 0.000174859 22 1 0.000151339 -0.000111933 0.000252139 23 1 0.000215729 0.000113118 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.008828915 RMS 0.002734369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754851 RMS 0.000982881 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05276 0.00069 0.00270 0.00718 0.00767 Eigenvalues --- 0.01053 0.01073 0.01180 0.01182 0.01457 Eigenvalues --- 0.01516 0.01697 0.02014 0.02040 0.02075 Eigenvalues --- 0.02380 0.02652 0.03089 0.03160 0.03340 Eigenvalues --- 0.03428 0.03585 0.03731 0.03831 0.04516 Eigenvalues --- 0.04525 0.05702 0.05829 0.05920 0.06234 Eigenvalues --- 0.06426 0.08601 0.10529 0.11057 0.11209 Eigenvalues --- 0.11757 0.13461 0.14882 0.16456 0.24035 Eigenvalues --- 0.28909 0.28935 0.29198 0.29498 0.32558 Eigenvalues --- 0.32747 0.33920 0.34556 0.35070 0.35481 Eigenvalues --- 0.35625 0.36199 0.37250 0.37291 0.38573 Eigenvalues --- 0.40732 0.41476 0.49503 0.58835 0.63128 Eigenvalues --- 0.68705 1.17740 1.18635 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D15 1 0.51699 0.51699 0.14635 -0.14635 0.13607 D7 D12 D4 D76 D54 1 -0.13607 0.13073 -0.13073 -0.12662 0.12662 RFO step: Lambda0=1.325379570D-03 Lambda=-4.90104388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935776 RMS(Int)= 0.00014572 Iteration 2 RMS(Cart)= 0.00011562 RMS(Int)= 0.00008941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008941 ClnCor: largest displacement from symmetrization is 6.31D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 0.00095 0.00000 0.00052 0.00047 2.66256 R2 2.81344 0.00046 0.00000 0.00128 0.00130 2.81474 R3 2.30694 -0.00012 0.00000 -0.00049 -0.00049 2.30645 R4 2.66210 0.00095 0.00000 0.00052 0.00047 2.66256 R5 2.81344 0.00046 0.00000 0.00128 0.00130 2.81474 R6 2.30694 -0.00012 0.00000 -0.00049 -0.00049 2.30645 R7 2.66679 0.00549 0.00000 -0.00627 -0.00633 2.66046 R8 2.06594 0.00033 0.00000 -0.00072 -0.00066 2.06527 R9 4.03148 -0.00473 0.00000 0.05886 0.05877 4.09024 R10 2.06594 0.00033 0.00000 -0.00072 -0.00066 2.06527 R11 4.03148 -0.00473 0.00000 0.05886 0.05877 4.09024 R12 4.25407 -0.00049 0.00000 -0.01924 -0.01912 4.23495 R13 4.25407 -0.00049 0.00000 -0.01924 -0.01912 4.23495 R14 2.63724 0.00575 0.00000 -0.00622 -0.00617 2.63107 R15 2.07992 -0.00001 0.00000 -0.00004 -0.00004 2.07988 R16 2.63389 -0.00343 0.00000 0.00690 0.00700 2.64089 R17 2.08332 0.00022 0.00000 -0.00014 -0.00014 2.08318 R18 2.81768 0.00112 0.00000 -0.00033 -0.00044 2.81724 R19 2.63724 0.00575 0.00000 -0.00622 -0.00617 2.63107 R20 2.07992 -0.00001 0.00000 -0.00004 -0.00004 2.07988 R21 2.08332 0.00022 0.00000 -0.00014 -0.00014 2.08318 R22 2.81768 0.00112 0.00000 -0.00033 -0.00044 2.81724 R23 2.12022 -0.00020 0.00000 0.00071 0.00069 2.12091 R24 2.12806 0.00001 0.00000 0.00014 0.00014 2.12820 R25 2.87927 0.00062 0.00000 -0.00113 -0.00109 2.87818 R26 2.12022 -0.00020 0.00000 0.00071 0.00069 2.12091 R27 2.12806 0.00001 0.00000 0.00014 0.00014 2.12820 A1 1.90366 -0.00025 0.00000 -0.00109 -0.00106 1.90261 A2 2.02750 0.00018 0.00000 0.00102 0.00100 2.02850 A3 2.35201 0.00007 0.00000 0.00006 0.00004 2.35205 A4 1.88443 0.00131 0.00000 -0.00010 -0.00015 1.88428 A5 1.90366 -0.00025 0.00000 -0.00109 -0.00106 1.90261 A6 2.02750 0.00018 0.00000 0.00102 0.00100 2.02850 A7 2.35201 0.00007 0.00000 0.00006 0.00004 2.35205 A8 1.86650 -0.00040 0.00000 0.00115 0.00113 1.86763 A9 2.09576 0.00044 0.00000 0.00563 0.00533 2.10109 A10 1.75155 0.00017 0.00000 -0.00115 -0.00118 1.75037 A11 2.18993 -0.00024 0.00000 0.01188 0.01151 2.20144 A12 1.87908 -0.00009 0.00000 -0.00136 -0.00138 1.87770 A13 1.57619 0.00033 0.00000 -0.02966 -0.02948 1.54671 A14 1.86650 -0.00040 0.00000 0.00115 0.00113 1.86763 A15 2.09576 0.00044 0.00000 0.00563 0.00533 2.10109 A16 1.75155 0.00017 0.00000 -0.00115 -0.00118 1.75037 A17 2.18993 -0.00024 0.00000 0.01188 0.01151 2.20144 A18 1.87908 -0.00009 0.00000 -0.00136 -0.00138 1.87770 A19 1.57619 0.00033 0.00000 -0.02966 -0.02948 1.54671 A20 1.80309 -0.00022 0.00000 0.02202 0.02194 1.82502 A21 1.80309 -0.00022 0.00000 0.02202 0.02194 1.82502 A22 2.10605 0.00008 0.00000 0.00120 0.00125 2.10730 A23 2.06018 -0.00001 0.00000 0.00385 0.00374 2.06391 A24 2.10372 -0.00002 0.00000 -0.00401 -0.00396 2.09976 A25 1.70313 -0.00019 0.00000 -0.01842 -0.01832 1.68482 A26 1.70825 0.00014 0.00000 0.00428 0.00424 1.71250 A27 1.66267 0.00056 0.00000 -0.00513 -0.00513 1.65754 A28 2.09218 -0.00009 0.00000 0.00202 0.00202 2.09420 A29 2.08585 -0.00022 0.00000 0.00724 0.00705 2.09290 A30 2.03024 0.00011 0.00000 -0.00122 -0.00125 2.02899 A31 2.06018 -0.00001 0.00000 0.00385 0.00374 2.06391 A32 2.10372 -0.00002 0.00000 -0.00401 -0.00396 2.09976 A33 2.10605 0.00008 0.00000 0.00120 0.00125 2.10730 A34 1.70313 -0.00019 0.00000 -0.01842 -0.01832 1.68482 A35 1.70825 0.00014 0.00000 0.00428 0.00424 1.71250 A36 1.66267 0.00056 0.00000 -0.00513 -0.00513 1.65754 A37 2.09218 -0.00009 0.00000 0.00202 0.00202 2.09420 A38 2.08585 -0.00022 0.00000 0.00724 0.00705 2.09290 A39 2.03024 0.00011 0.00000 -0.00122 -0.00125 2.02899 A40 1.92143 -0.00029 0.00000 0.00053 0.00047 1.92190 A41 1.87537 0.00030 0.00000 -0.00063 -0.00062 1.87476 A42 1.97842 0.00008 0.00000 0.00394 0.00387 1.98229 A43 1.85872 -0.00013 0.00000 -0.00145 -0.00143 1.85729 A44 1.92284 0.00022 0.00000 -0.00297 -0.00288 1.91996 A45 1.90251 -0.00019 0.00000 0.00031 0.00033 1.90283 A46 1.73805 -0.00052 0.00000 0.00311 0.00305 1.74110 A47 1.97842 0.00008 0.00000 0.00394 0.00387 1.98229 A48 1.92143 -0.00029 0.00000 0.00053 0.00047 1.92190 A49 1.87537 0.00030 0.00000 -0.00063 -0.00062 1.87476 A50 1.92284 0.00022 0.00000 -0.00297 -0.00288 1.91996 A51 1.90251 -0.00019 0.00000 0.00031 0.00033 1.90283 A52 1.85872 -0.00013 0.00000 -0.00145 -0.00143 1.85729 A53 1.73805 -0.00052 0.00000 0.00311 0.00305 1.74110 D1 0.00637 0.00014 0.00000 -0.00152 -0.00152 0.00485 D2 -3.13008 0.00013 0.00000 0.00024 0.00024 -3.12984 D3 -0.00392 -0.00008 0.00000 0.00093 0.00093 -0.00298 D4 -2.64533 0.00037 0.00000 -0.03500 -0.03497 -2.68030 D5 1.95464 -0.00024 0.00000 -0.00065 -0.00069 1.95395 D6 3.13118 -0.00007 0.00000 -0.00129 -0.00128 3.12989 D7 0.48977 0.00037 0.00000 -0.03722 -0.03719 0.45258 D8 -1.19345 -0.00023 0.00000 -0.00287 -0.00291 -1.19636 D9 -0.00637 -0.00014 0.00000 0.00152 0.00152 -0.00485 D10 3.13008 -0.00013 0.00000 -0.00024 -0.00024 3.12984 D11 0.00392 0.00008 0.00000 -0.00093 -0.00093 0.00298 D12 2.64533 -0.00037 0.00000 0.03500 0.03497 2.68030 D13 -1.95464 0.00024 0.00000 0.00065 0.00069 -1.95395 D14 -3.13118 0.00007 0.00000 0.00129 0.00128 -3.12989 D15 -0.48977 -0.00037 0.00000 0.03722 0.03719 -0.45258 D16 1.19345 0.00023 0.00000 0.00287 0.00291 1.19636 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.60688 -0.00023 0.00000 0.03586 0.03602 2.64290 D19 -1.86945 0.00001 0.00000 0.00138 0.00143 -1.86803 D20 -2.60688 0.00023 0.00000 -0.03586 -0.03602 -2.64290 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80685 0.00025 0.00000 -0.03448 -0.03459 1.77226 D23 1.86945 -0.00001 0.00000 -0.00138 -0.00143 1.86803 D24 -1.80685 -0.00025 0.00000 0.03448 0.03459 -1.77226 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.44866 0.00083 0.00000 -0.00863 -0.00856 2.44010 D27 -1.29134 0.00030 0.00000 0.03067 0.03104 -1.26030 D28 0.66540 0.00037 0.00000 0.00959 0.00970 0.67510 D29 0.94856 -0.00054 0.00000 -0.00441 -0.00439 0.94417 D30 -1.17574 -0.00043 0.00000 -0.00304 -0.00305 -1.17879 D31 3.05605 -0.00069 0.00000 -0.00149 -0.00146 3.05459 D32 -1.00027 -0.00014 0.00000 -0.00476 -0.00470 -1.00497 D33 -3.12457 -0.00003 0.00000 -0.00338 -0.00336 -3.12792 D34 1.10722 -0.00028 0.00000 -0.00184 -0.00177 1.10546 D35 3.05509 0.00001 0.00000 -0.00518 -0.00514 3.04995 D36 0.93079 0.00011 0.00000 -0.00381 -0.00380 0.92699 D37 -1.12061 -0.00014 0.00000 -0.00227 -0.00220 -1.12281 D38 -2.44866 -0.00083 0.00000 0.00863 0.00856 -2.44010 D39 1.29134 -0.00030 0.00000 -0.03067 -0.03104 1.26030 D40 -0.66540 -0.00037 0.00000 -0.00959 -0.00970 -0.67510 D41 -0.94856 0.00054 0.00000 0.00441 0.00439 -0.94417 D42 1.17574 0.00043 0.00000 0.00304 0.00305 1.17879 D43 -3.05605 0.00069 0.00000 0.00149 0.00146 -3.05459 D44 1.00027 0.00014 0.00000 0.00476 0.00470 1.00497 D45 3.12457 0.00003 0.00000 0.00338 0.00336 3.12792 D46 -1.10722 0.00028 0.00000 0.00184 0.00177 -1.10546 D47 -3.05509 -0.00001 0.00000 0.00518 0.00514 -3.04995 D48 -0.93079 -0.00011 0.00000 0.00381 0.00380 -0.92699 D49 1.12061 0.00014 0.00000 0.00227 0.00220 1.12281 D50 -0.32382 0.00033 0.00000 -0.02527 -0.02528 -0.34910 D51 0.32382 -0.00033 0.00000 0.02527 0.02528 0.34910 D52 -1.82852 -0.00002 0.00000 0.00569 0.00565 -1.82287 D53 -0.01960 0.00000 0.00000 -0.00016 -0.00017 -0.01977 D54 2.70116 -0.00051 0.00000 0.02104 0.02109 2.72225 D55 1.13988 0.00024 0.00000 0.01205 0.01202 1.15190 D56 2.94879 0.00027 0.00000 0.00620 0.00620 2.95499 D57 -0.61363 -0.00024 0.00000 0.02739 0.02746 -0.58617 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.96864 -0.00027 0.00000 -0.00688 -0.00688 -2.97551 D60 2.96864 0.00027 0.00000 0.00688 0.00688 2.97551 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.18997 0.00020 0.00000 -0.00303 -0.00309 -1.19306 D63 0.97263 0.00032 0.00000 -0.00365 -0.00369 0.96894 D64 2.99004 0.00018 0.00000 -0.00543 -0.00548 2.98456 D65 0.58669 0.00026 0.00000 -0.02608 -0.02615 0.56054 D66 2.74929 0.00038 0.00000 -0.02670 -0.02674 2.72255 D67 -1.51648 0.00025 0.00000 -0.02848 -0.02853 -1.54502 D68 -2.96121 -0.00028 0.00000 -0.00495 -0.00498 -2.96619 D69 -0.79861 -0.00016 0.00000 -0.00557 -0.00557 -0.80419 D70 1.21880 -0.00029 0.00000 -0.00735 -0.00736 1.21144 D71 -1.13988 -0.00024 0.00000 -0.01205 -0.01202 -1.15190 D72 -2.94879 -0.00027 0.00000 -0.00620 -0.00620 -2.95499 D73 0.61363 0.00024 0.00000 -0.02739 -0.02746 0.58617 D74 1.82852 0.00002 0.00000 -0.00569 -0.00565 1.82287 D75 0.01960 0.00000 0.00000 0.00016 0.00017 0.01977 D76 -2.70116 0.00051 0.00000 -0.02104 -0.02109 -2.72225 D77 -0.97263 -0.00032 0.00000 0.00365 0.00369 -0.96894 D78 -2.99004 -0.00018 0.00000 0.00543 0.00548 -2.98456 D79 1.18997 -0.00020 0.00000 0.00303 0.00309 1.19306 D80 -2.74929 -0.00038 0.00000 0.02670 0.02674 -2.72255 D81 1.51648 -0.00025 0.00000 0.02848 0.02853 1.54502 D82 -0.58669 -0.00026 0.00000 0.02608 0.02615 -0.56054 D83 0.79861 0.00016 0.00000 0.00557 0.00557 0.80419 D84 -1.21880 0.00029 0.00000 0.00735 0.00736 -1.21144 D85 2.96121 0.00028 0.00000 0.00495 0.00498 2.96619 D86 0.59389 -0.00058 0.00000 -0.00221 -0.00210 0.59179 D87 2.62178 -0.00045 0.00000 -0.00348 -0.00338 2.61840 D88 -1.60062 -0.00064 0.00000 -0.00552 -0.00533 -1.60595 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16183 0.00015 0.00000 -0.00130 -0.00123 -2.16306 D91 2.08774 0.00029 0.00000 0.00195 0.00194 2.08967 D92 2.16183 -0.00015 0.00000 0.00130 0.00123 2.16306 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03362 0.00014 0.00000 0.00325 0.00317 -2.03046 D95 -2.08774 -0.00029 0.00000 -0.00195 -0.00194 -2.08967 D96 2.03362 -0.00014 0.00000 -0.00325 -0.00317 2.03046 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59389 0.00058 0.00000 0.00221 0.00210 -0.59179 D99 1.60062 0.00064 0.00000 0.00552 0.00533 1.60595 D100 -2.62178 0.00045 0.00000 0.00348 0.00338 -2.61840 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.039632 0.001800 NO RMS Displacement 0.009359 0.001200 NO Predicted change in Energy= 4.316178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264567 -1.469382 1.139600 2 8 0 -0.184798 -2.165497 0.000000 3 6 0 0.264567 -1.469382 -1.139600 4 6 0 1.031311 -0.269011 -0.703928 5 6 0 1.031311 -0.269011 0.703928 6 1 0 1.804370 0.157007 -1.348375 7 1 0 1.804370 0.157007 1.348375 8 8 0 -0.032868 -1.953860 -2.219639 9 8 0 -0.032868 -1.953860 2.219639 10 6 0 -1.438298 0.831059 -0.698749 11 6 0 -0.306004 1.302262 -1.357828 12 1 0 -2.243146 0.325977 -1.254166 13 1 0 -0.199884 1.154564 -2.445096 14 6 0 -1.438298 0.831059 0.698749 15 6 0 -0.306004 1.302262 1.357828 16 1 0 -2.243146 0.325977 1.254166 17 1 0 -0.199884 1.154564 2.445096 18 6 0 0.494467 2.409608 0.761532 19 1 0 1.548485 2.374124 1.145493 20 1 0 0.054499 3.379133 1.128635 21 6 0 0.494467 2.409608 -0.761532 22 1 0 1.548485 2.374124 -1.145493 23 1 0 0.054499 3.379133 -1.128635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408969 0.000000 3 C 2.279200 1.408969 0.000000 4 C 2.329674 2.360316 1.489495 0.000000 5 C 1.489495 2.360316 2.329674 1.407856 0.000000 6 H 3.347559 3.341994 2.249382 1.092896 2.234067 7 H 2.249382 3.341994 3.347559 2.234067 1.092896 8 O 3.407003 2.234876 1.220521 2.503712 3.538140 9 O 1.220521 2.234876 3.407003 3.538140 2.503712 10 C 3.401662 3.322477 2.895880 2.703544 3.045756 11 C 3.774215 3.726088 2.838165 2.164462 2.916873 12 H 3.904107 3.466579 3.086270 3.373254 3.861374 13 H 4.466637 4.123290 2.967343 2.563996 3.668618 14 C 2.895880 3.322477 3.401662 3.045756 2.703544 15 C 2.838165 3.726088 3.774215 2.916873 2.164462 16 H 3.086270 3.466579 3.904107 3.861374 3.373254 17 H 2.967343 4.123290 4.466637 3.668618 2.563996 18 C 3.904145 4.687527 4.325935 3.100125 2.732493 19 H 4.052285 4.992452 4.652164 3.267108 2.729215 20 H 4.853076 5.663391 5.356968 4.197786 3.800460 21 C 4.325935 4.687527 3.904145 2.732493 3.100125 22 H 4.652164 4.992452 4.052285 2.729215 3.267108 23 H 5.356968 5.663391 4.853076 3.800460 4.197786 6 7 8 9 10 6 H 0.000000 7 H 2.696749 0.000000 8 O 2.930923 4.534526 0.000000 9 O 4.534526 2.930923 4.439278 0.000000 10 C 3.375093 3.893579 3.470463 4.271767 0.000000 11 C 2.401119 3.617847 3.379297 4.845121 1.392303 12 H 4.052136 4.814992 3.318904 4.706411 1.100624 13 H 2.492981 4.404835 3.121062 5.608025 2.165191 14 C 3.893579 3.375093 4.271767 3.470463 1.397499 15 C 3.617847 2.401119 4.845121 3.379297 2.394501 16 H 4.814992 4.052136 4.706411 3.318904 2.171811 17 H 4.404835 2.492981 5.608025 3.121062 3.394420 18 C 3.352874 2.671037 5.310868 4.630768 2.891336 19 H 3.346709 2.241037 5.705808 4.731376 3.834469 20 H 4.424898 3.673204 6.297570 5.444147 3.472817 21 C 2.671037 3.352874 4.630768 5.310868 2.496266 22 H 2.241037 3.346709 4.731376 5.705808 3.391387 23 H 3.673204 4.424898 5.444147 6.297570 2.984280 11 12 13 14 15 11 C 0.000000 12 H 2.171726 0.000000 13 H 1.102374 2.505950 0.000000 14 C 2.394501 2.171811 3.394420 0.000000 15 C 2.715655 3.395315 3.807270 1.392303 0.000000 16 H 3.395315 2.508332 4.306508 1.100624 2.171726 17 H 3.807270 4.306508 4.890192 2.165191 1.102374 18 C 2.521638 3.987365 3.512794 2.496266 1.490818 19 H 3.294637 4.932518 4.175698 3.391387 2.152464 20 H 3.259732 4.503185 4.217223 2.984280 2.120351 21 C 1.490818 3.475446 2.211707 2.891336 2.521638 22 H 2.152464 4.310821 2.496616 3.834469 3.294637 23 H 2.120351 3.823178 2.597401 3.472817 3.259732 16 17 18 19 20 16 H 0.000000 17 H 2.505950 0.000000 18 C 3.475446 2.211707 0.000000 19 H 4.310821 2.496616 1.122336 0.000000 20 H 3.823178 2.597401 1.126195 1.800644 0.000000 21 C 3.987365 3.512794 1.523065 2.179211 2.169397 22 H 4.932518 4.175698 2.179211 2.290986 2.900637 23 H 4.503185 4.217223 2.169397 2.900637 2.257270 21 22 23 21 C 0.000000 22 H 1.122336 0.000000 23 H 1.126195 1.800644 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242830 -1.470638 1.139600 2 8 0 -0.214401 -2.161611 0.000000 3 6 0 0.242830 -1.470638 -1.139600 4 6 0 1.023139 -0.279041 -0.703928 5 6 0 1.023139 -0.279041 0.703928 6 1 0 1.800980 0.138183 -1.348375 7 1 0 1.800980 0.138183 1.348375 8 8 0 -0.060081 -1.951712 -2.219639 9 8 0 -0.060081 -1.951712 2.219639 10 6 0 -1.433835 0.848968 -0.698749 11 6 0 -0.296269 1.307298 -1.357828 12 1 0 -2.244359 0.353047 -1.254166 13 1 0 -0.191832 1.158407 -2.445096 14 6 0 -1.433835 0.848968 0.698749 15 6 0 -0.296269 1.307298 1.357828 16 1 0 -2.244359 0.353047 1.254166 17 1 0 -0.191832 1.158407 2.445096 18 6 0 0.516709 2.405495 0.761532 19 1 0 1.570257 2.358059 1.145493 20 1 0 0.087765 3.379948 1.128635 21 6 0 0.516709 2.405495 -0.761532 22 1 0 1.570257 2.358059 -1.145493 23 1 0 0.087765 3.379948 -1.128635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586997 0.8557682 0.6492953 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.4442778554 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000104 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=3.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.514950267346E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000237418 0.000262577 -0.000086768 2 8 -0.000066567 0.000081618 0.000000000 3 6 -0.000237418 0.000262577 0.000086768 4 6 0.000467746 -0.000382202 -0.000218483 5 6 0.000467746 -0.000382202 0.000218483 6 1 -0.000128944 0.000316156 -0.000060459 7 1 -0.000128944 0.000316156 0.000060459 8 8 0.000086819 -0.000070501 -0.000014379 9 8 0.000086819 -0.000070501 0.000014379 10 6 -0.000423621 0.000033440 -0.000071600 11 6 0.000190241 0.000372547 -0.000058124 12 1 0.000031948 -0.000119836 0.000006002 13 1 0.000084715 -0.000048940 0.000046052 14 6 -0.000423621 0.000033440 0.000071600 15 6 0.000190241 0.000372547 0.000058124 16 1 0.000031948 -0.000119836 -0.000006002 17 1 0.000084715 -0.000048940 -0.000046052 18 6 -0.000069950 -0.000251441 -0.000004891 19 1 0.000021969 -0.000132933 -0.000074108 20 1 0.000009777 -0.000019676 0.000051974 21 6 -0.000069950 -0.000251441 0.000004891 22 1 0.000021969 -0.000132933 0.000074108 23 1 0.000009777 -0.000019676 -0.000051974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467746 RMS 0.000184161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372308 RMS 0.000069184 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05487 0.00069 0.00270 0.00727 0.00768 Eigenvalues --- 0.01053 0.01062 0.01181 0.01207 0.01517 Eigenvalues --- 0.01576 0.01698 0.02015 0.02049 0.02133 Eigenvalues --- 0.02381 0.02653 0.03091 0.03165 0.03347 Eigenvalues --- 0.03428 0.03591 0.03725 0.03832 0.04527 Eigenvalues --- 0.04534 0.05674 0.05832 0.05927 0.06242 Eigenvalues --- 0.06457 0.08616 0.10544 0.11056 0.11211 Eigenvalues --- 0.11766 0.13474 0.14896 0.16459 0.24032 Eigenvalues --- 0.28922 0.28948 0.29213 0.29513 0.32572 Eigenvalues --- 0.32767 0.33922 0.34562 0.35077 0.35500 Eigenvalues --- 0.35629 0.36201 0.37252 0.37308 0.38582 Eigenvalues --- 0.40740 0.41463 0.49505 0.58867 0.63127 Eigenvalues --- 0.68664 1.17740 1.18636 Eigenvectors required to have negative eigenvalues: R9 R11 D18 D20 D15 1 0.51345 0.51345 0.15213 -0.15213 0.14011 D7 D12 D4 D54 D76 1 -0.14011 0.13411 -0.13411 0.12880 -0.12880 RFO step: Lambda0=6.603178666D-07 Lambda=-1.49983257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281875 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 ClnCor: largest displacement from symmetrization is 8.60D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 0.00007 0.00006 2.66263 R2 2.81474 -0.00012 0.00000 -0.00046 -0.00046 2.81428 R3 2.30645 0.00002 0.00000 0.00010 0.00010 2.30655 R4 2.66256 0.00000 0.00000 0.00007 0.00006 2.66263 R5 2.81474 -0.00012 0.00000 -0.00046 -0.00046 2.81428 R6 2.30645 0.00002 0.00000 0.00010 0.00010 2.30655 R7 2.66046 0.00014 0.00000 0.00074 0.00075 2.66121 R8 2.06527 0.00000 0.00000 0.00015 0.00015 2.06543 R9 4.09024 0.00010 0.00000 -0.00406 -0.00406 4.08618 R10 2.06527 0.00000 0.00000 0.00015 0.00015 2.06543 R11 4.09024 0.00010 0.00000 -0.00406 -0.00406 4.08618 R12 4.23495 -0.00019 0.00000 -0.00821 -0.00820 4.22674 R13 4.23495 -0.00019 0.00000 -0.00821 -0.00820 4.22674 R14 2.63107 0.00037 0.00000 0.00118 0.00118 2.63226 R15 2.07988 0.00003 0.00000 0.00002 0.00002 2.07990 R16 2.64089 0.00012 0.00000 -0.00033 -0.00033 2.64056 R17 2.08318 -0.00003 0.00000 -0.00004 -0.00004 2.08314 R18 2.81724 -0.00018 0.00000 -0.00066 -0.00066 2.81658 R19 2.63107 0.00037 0.00000 0.00118 0.00118 2.63226 R20 2.07988 0.00003 0.00000 0.00002 0.00002 2.07990 R21 2.08318 -0.00003 0.00000 -0.00004 -0.00004 2.08314 R22 2.81724 -0.00018 0.00000 -0.00066 -0.00066 2.81658 R23 2.12091 -0.00001 0.00000 0.00004 0.00004 2.12094 R24 2.12820 0.00000 0.00000 -0.00007 -0.00007 2.12813 R25 2.87818 -0.00001 0.00000 -0.00009 -0.00010 2.87808 R26 2.12091 -0.00001 0.00000 0.00004 0.00004 2.12094 R27 2.12820 0.00000 0.00000 -0.00007 -0.00007 2.12813 A1 1.90261 -0.00002 0.00000 0.00001 0.00001 1.90262 A2 2.02850 0.00000 0.00000 -0.00008 -0.00008 2.02842 A3 2.35205 0.00001 0.00000 0.00006 0.00006 2.35211 A4 1.88428 0.00004 0.00000 0.00006 0.00006 1.88434 A5 1.90261 -0.00002 0.00000 0.00001 0.00001 1.90262 A6 2.02850 0.00000 0.00000 -0.00008 -0.00008 2.02842 A7 2.35205 0.00001 0.00000 0.00006 0.00006 2.35211 A8 1.86763 0.00000 0.00000 -0.00005 -0.00005 1.86758 A9 2.10109 0.00007 0.00000 0.00170 0.00171 2.10279 A10 1.75037 -0.00010 0.00000 -0.00560 -0.00560 1.74477 A11 2.20144 -0.00002 0.00000 -0.00048 -0.00048 2.20096 A12 1.87770 -0.00001 0.00000 -0.00011 -0.00011 1.87759 A13 1.54671 0.00002 0.00000 0.00285 0.00286 1.54957 A14 1.86763 0.00000 0.00000 -0.00005 -0.00005 1.86758 A15 2.10109 0.00007 0.00000 0.00170 0.00171 2.10279 A16 1.75037 -0.00010 0.00000 -0.00560 -0.00560 1.74477 A17 2.20144 -0.00002 0.00000 -0.00048 -0.00048 2.20096 A18 1.87770 -0.00001 0.00000 -0.00011 -0.00011 1.87759 A19 1.54671 0.00002 0.00000 0.00285 0.00286 1.54957 A20 1.82502 -0.00004 0.00000 -0.00227 -0.00227 1.82275 A21 1.82502 -0.00004 0.00000 -0.00227 -0.00227 1.82275 A22 2.10730 0.00004 0.00000 -0.00007 -0.00007 2.10723 A23 2.06391 -0.00007 0.00000 -0.00072 -0.00072 2.06319 A24 2.09976 0.00002 0.00000 0.00038 0.00038 2.10014 A25 1.68482 0.00008 0.00000 0.00420 0.00420 1.68902 A26 1.71250 -0.00005 0.00000 -0.00192 -0.00192 1.71058 A27 1.65754 -0.00006 0.00000 -0.00171 -0.00171 1.65582 A28 2.09420 -0.00003 0.00000 -0.00028 -0.00027 2.09392 A29 2.09290 0.00001 0.00000 -0.00033 -0.00033 2.09257 A30 2.02899 0.00003 0.00000 0.00033 0.00033 2.02932 A31 2.06391 -0.00007 0.00000 -0.00072 -0.00072 2.06319 A32 2.09976 0.00002 0.00000 0.00038 0.00038 2.10014 A33 2.10730 0.00004 0.00000 -0.00007 -0.00007 2.10723 A34 1.68482 0.00008 0.00000 0.00420 0.00420 1.68902 A35 1.71250 -0.00005 0.00000 -0.00192 -0.00192 1.71058 A36 1.65754 -0.00006 0.00000 -0.00171 -0.00171 1.65582 A37 2.09420 -0.00003 0.00000 -0.00028 -0.00027 2.09392 A38 2.09290 0.00001 0.00000 -0.00033 -0.00033 2.09257 A39 2.02899 0.00003 0.00000 0.00033 0.00033 2.02932 A40 1.92190 0.00005 0.00000 -0.00005 -0.00005 1.92184 A41 1.87476 -0.00005 0.00000 0.00036 0.00036 1.87512 A42 1.98229 0.00005 0.00000 -0.00037 -0.00037 1.98192 A43 1.85729 -0.00001 0.00000 0.00012 0.00012 1.85741 A44 1.91996 -0.00007 0.00000 -0.00076 -0.00076 1.91920 A45 1.90283 0.00003 0.00000 0.00078 0.00078 1.90361 A46 1.74110 0.00004 0.00000 0.00242 0.00243 1.74352 A47 1.98229 0.00005 0.00000 -0.00037 -0.00037 1.98192 A48 1.92190 0.00005 0.00000 -0.00005 -0.00005 1.92184 A49 1.87476 -0.00005 0.00000 0.00036 0.00036 1.87512 A50 1.91996 -0.00007 0.00000 -0.00076 -0.00076 1.91920 A51 1.90283 0.00003 0.00000 0.00078 0.00078 1.90361 A52 1.85729 -0.00001 0.00000 0.00012 0.00012 1.85741 A53 1.74110 0.00004 0.00000 0.00242 0.00243 1.74352 D1 0.00485 0.00000 0.00000 0.00248 0.00248 0.00734 D2 -3.12984 0.00001 0.00000 0.00329 0.00329 -3.12656 D3 -0.00298 0.00000 0.00000 -0.00153 -0.00153 -0.00451 D4 -2.68030 -0.00008 0.00000 -0.00353 -0.00354 -2.68384 D5 1.95395 -0.00005 0.00000 -0.00392 -0.00392 1.95003 D6 3.12989 -0.00001 0.00000 -0.00254 -0.00254 3.12735 D7 0.45258 -0.00009 0.00000 -0.00455 -0.00455 0.44803 D8 -1.19636 -0.00007 0.00000 -0.00494 -0.00493 -1.20129 D9 -0.00485 0.00000 0.00000 -0.00248 -0.00248 -0.00734 D10 3.12984 -0.00001 0.00000 -0.00329 -0.00329 3.12656 D11 0.00298 0.00000 0.00000 0.00153 0.00153 0.00451 D12 2.68030 0.00008 0.00000 0.00353 0.00354 2.68384 D13 -1.95395 0.00005 0.00000 0.00392 0.00392 -1.95003 D14 -3.12989 0.00001 0.00000 0.00254 0.00254 -3.12735 D15 -0.45258 0.00009 0.00000 0.00455 0.00455 -0.44803 D16 1.19636 0.00007 0.00000 0.00494 0.00493 1.20129 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64290 0.00012 0.00000 0.00292 0.00292 2.64582 D19 -1.86803 0.00012 0.00000 0.00639 0.00639 -1.86164 D20 -2.64290 -0.00012 0.00000 -0.00292 -0.00292 -2.64582 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.77226 0.00000 0.00000 0.00347 0.00347 1.77573 D23 1.86803 -0.00012 0.00000 -0.00639 -0.00639 1.86164 D24 -1.77226 0.00000 0.00000 -0.00347 -0.00347 -1.77573 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.44010 -0.00009 0.00000 -0.00427 -0.00427 2.43583 D27 -1.26030 0.00002 0.00000 -0.00155 -0.00155 -1.26185 D28 0.67510 0.00001 0.00000 0.00039 0.00039 0.67550 D29 0.94417 -0.00009 0.00000 -0.00135 -0.00134 0.94283 D30 -1.17879 -0.00007 0.00000 -0.00163 -0.00163 -1.18042 D31 3.05459 -0.00008 0.00000 -0.00129 -0.00129 3.05331 D32 -1.00497 -0.00005 0.00000 0.00106 0.00106 -1.00391 D33 -3.12792 -0.00002 0.00000 0.00077 0.00077 -3.12716 D34 1.10546 -0.00003 0.00000 0.00111 0.00111 1.10657 D35 3.04995 -0.00003 0.00000 0.00050 0.00051 3.05045 D36 0.92699 -0.00001 0.00000 0.00022 0.00022 0.92721 D37 -1.12281 -0.00001 0.00000 0.00056 0.00056 -1.12225 D38 -2.44010 0.00009 0.00000 0.00427 0.00427 -2.43583 D39 1.26030 -0.00002 0.00000 0.00155 0.00155 1.26185 D40 -0.67510 -0.00001 0.00000 -0.00039 -0.00039 -0.67550 D41 -0.94417 0.00009 0.00000 0.00135 0.00134 -0.94283 D42 1.17879 0.00007 0.00000 0.00163 0.00163 1.18042 D43 -3.05459 0.00008 0.00000 0.00129 0.00129 -3.05331 D44 1.00497 0.00005 0.00000 -0.00106 -0.00106 1.00391 D45 3.12792 0.00002 0.00000 -0.00077 -0.00077 3.12716 D46 -1.10546 0.00003 0.00000 -0.00111 -0.00111 -1.10657 D47 -3.04995 0.00003 0.00000 -0.00050 -0.00051 -3.05045 D48 -0.92699 0.00001 0.00000 -0.00022 -0.00022 -0.92721 D49 1.12281 0.00001 0.00000 -0.00056 -0.00056 1.12225 D50 -0.34910 -0.00006 0.00000 0.00016 0.00016 -0.34894 D51 0.34910 0.00006 0.00000 -0.00016 -0.00016 0.34894 D52 -1.82287 0.00005 0.00000 0.00040 0.00040 -1.82247 D53 -0.01977 0.00003 0.00000 0.00066 0.00066 -0.01911 D54 2.72225 0.00007 0.00000 -0.00005 -0.00005 2.72220 D55 1.15190 -0.00002 0.00000 -0.00230 -0.00229 1.14961 D56 2.95499 -0.00004 0.00000 -0.00203 -0.00203 2.95296 D57 -0.58617 0.00001 0.00000 -0.00275 -0.00274 -0.58891 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.97551 0.00006 0.00000 0.00273 0.00273 -2.97279 D60 2.97551 -0.00006 0.00000 -0.00273 -0.00273 2.97279 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.19306 -0.00003 0.00000 -0.00108 -0.00108 -1.19414 D63 0.96894 -0.00005 0.00000 -0.00240 -0.00240 0.96654 D64 2.98456 -0.00006 0.00000 -0.00208 -0.00208 2.98248 D65 0.56054 0.00003 0.00000 0.00274 0.00274 0.56328 D66 2.72255 0.00002 0.00000 0.00142 0.00142 2.72397 D67 -1.54502 0.00000 0.00000 0.00174 0.00174 -1.54328 D68 -2.96619 0.00006 0.00000 0.00192 0.00192 -2.96427 D69 -0.80419 0.00004 0.00000 0.00060 0.00061 -0.80358 D70 1.21144 0.00003 0.00000 0.00092 0.00092 1.21236 D71 -1.15190 0.00002 0.00000 0.00230 0.00229 -1.14961 D72 -2.95499 0.00004 0.00000 0.00203 0.00203 -2.95296 D73 0.58617 -0.00001 0.00000 0.00275 0.00274 0.58891 D74 1.82287 -0.00005 0.00000 -0.00040 -0.00040 1.82247 D75 0.01977 -0.00003 0.00000 -0.00066 -0.00066 0.01911 D76 -2.72225 -0.00007 0.00000 0.00005 0.00005 -2.72220 D77 -0.96894 0.00005 0.00000 0.00240 0.00240 -0.96654 D78 -2.98456 0.00006 0.00000 0.00208 0.00208 -2.98248 D79 1.19306 0.00003 0.00000 0.00108 0.00108 1.19414 D80 -2.72255 -0.00002 0.00000 -0.00142 -0.00142 -2.72397 D81 1.54502 0.00000 0.00000 -0.00174 -0.00174 1.54328 D82 -0.56054 -0.00003 0.00000 -0.00274 -0.00274 -0.56328 D83 0.80419 -0.00004 0.00000 -0.00060 -0.00061 0.80358 D84 -1.21144 -0.00003 0.00000 -0.00092 -0.00092 -1.21236 D85 2.96619 -0.00006 0.00000 -0.00192 -0.00192 2.96427 D86 0.59179 0.00000 0.00000 -0.00081 -0.00081 0.59097 D87 2.61840 -0.00004 0.00000 -0.00034 -0.00035 2.61805 D88 -1.60595 -0.00005 0.00000 0.00025 0.00025 -1.60570 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16306 -0.00005 0.00000 0.00093 0.00093 -2.16213 D91 2.08967 -0.00001 0.00000 0.00076 0.00076 2.09044 D92 2.16306 0.00005 0.00000 -0.00093 -0.00093 2.16213 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03046 0.00004 0.00000 -0.00016 -0.00016 -2.03062 D95 -2.08967 0.00001 0.00000 -0.00076 -0.00076 -2.09044 D96 2.03046 -0.00004 0.00000 0.00016 0.00016 2.03062 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59179 0.00000 0.00000 0.00081 0.00081 -0.59097 D99 1.60595 0.00005 0.00000 -0.00025 -0.00025 1.60570 D100 -2.61840 0.00004 0.00000 0.00034 0.00035 -2.61805 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015127 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-7.174944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263530 -1.464139 1.139652 2 8 0 -0.190057 -2.157492 0.000000 3 6 0 0.263530 -1.464139 -1.139652 4 6 0 1.034516 -0.266737 -0.704125 5 6 0 1.034516 -0.266737 0.704125 6 1 0 1.808209 0.158912 -1.348192 7 1 0 1.808209 0.158912 1.348192 8 8 0 -0.033894 -1.948853 -2.219646 9 8 0 -0.033894 -1.948853 2.219646 10 6 0 -1.440036 0.830042 -0.698663 11 6 0 -0.305839 1.299341 -1.357153 12 1 0 -2.244359 0.324506 -1.254451 13 1 0 -0.198678 1.149897 -2.444057 14 6 0 -1.440036 0.830042 0.698663 15 6 0 -0.305839 1.299341 1.357153 16 1 0 -2.244359 0.324506 1.254451 17 1 0 -0.198678 1.149897 2.444057 18 6 0 0.493990 2.407030 0.761507 19 1 0 1.548303 2.371113 1.144673 20 1 0 0.054385 3.376366 1.129428 21 6 0 0.493990 2.407030 -0.761507 22 1 0 1.548303 2.371113 -1.144673 23 1 0 0.054385 3.376366 -1.129428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409002 0.000000 3 C 2.279304 1.409002 0.000000 4 C 2.329744 2.360154 1.489253 0.000000 5 C 1.489253 2.360154 2.329744 1.408250 0.000000 6 H 3.348088 3.343114 2.250293 1.092977 2.234230 7 H 2.250293 3.343114 3.348088 2.234230 1.092977 8 O 3.407094 2.234892 1.220572 2.503561 3.538284 9 O 1.220572 2.234892 3.407094 3.538284 2.503561 10 C 3.397764 3.312995 2.891344 2.706725 3.048630 11 C 3.767630 3.715503 2.829895 2.162313 2.915136 12 H 3.901344 3.457473 3.082521 3.376899 3.864791 13 H 4.459797 4.112458 2.957751 2.560270 3.665879 14 C 2.891344 3.312995 3.397764 3.048630 2.706725 15 C 2.829895 3.715503 3.767630 2.915136 2.162313 16 H 3.082521 3.457473 3.901344 3.864791 3.376899 17 H 2.957751 4.112458 4.459797 3.665879 2.560270 18 C 3.896415 4.677892 4.318965 3.096655 2.728459 19 H 4.044728 4.984017 4.645206 3.261944 2.723290 20 H 4.845032 5.653224 5.350042 4.194613 3.796543 21 C 4.318965 4.677892 3.896415 2.728459 3.096655 22 H 4.645206 4.984017 4.044728 2.723290 3.261944 23 H 5.350042 5.653224 4.845032 3.796543 4.194613 6 7 8 9 10 6 H 0.000000 7 H 2.696383 0.000000 8 O 2.931800 4.534918 0.000000 9 O 4.534918 2.931800 4.439292 0.000000 10 C 3.379852 3.897580 3.465960 4.268023 0.000000 11 C 2.402054 3.617826 3.371738 4.839236 1.392930 12 H 4.057033 4.819178 3.314501 4.703580 1.100637 13 H 2.492102 4.403499 3.111233 5.601744 2.165566 14 C 3.897580 3.379852 4.268023 3.465960 1.397326 15 C 3.617826 2.402054 4.839236 3.371738 2.394373 16 H 4.819178 4.057033 4.703580 3.314501 2.171901 17 H 4.403499 2.492102 5.601744 3.111233 3.394107 18 C 3.351423 2.669346 5.304682 4.623694 2.891270 19 H 3.343016 2.236695 5.699482 4.724513 3.834443 20 H 4.423405 3.670936 6.291427 5.436390 3.472604 21 C 2.669346 3.351423 4.623694 5.304682 2.496257 22 H 2.236695 3.343016 4.724513 5.699482 3.391754 23 H 3.670936 4.423405 5.436390 6.291427 2.983726 11 12 13 14 15 11 C 0.000000 12 H 2.172259 0.000000 13 H 1.102351 2.506240 0.000000 14 C 2.394373 2.171901 3.394107 0.000000 15 C 2.714305 3.395385 3.805655 1.392930 0.000000 16 H 3.395385 2.508902 4.306395 1.100637 2.172259 17 H 3.805655 4.306395 4.888114 2.165566 1.102351 18 C 2.520995 3.987423 3.512237 2.496257 1.490468 19 H 3.293276 4.932411 4.174002 3.391754 2.152135 20 H 3.259889 4.503438 4.217938 2.983726 2.120296 21 C 1.490468 3.475407 2.211593 2.891270 2.520995 22 H 2.152135 4.311025 2.496339 3.834443 3.293276 23 H 2.120296 3.822787 2.597971 3.472604 3.259889 16 17 18 19 20 16 H 0.000000 17 H 2.506240 0.000000 18 C 3.475407 2.211593 0.000000 19 H 4.311025 2.496339 1.122356 0.000000 20 H 3.822787 2.597971 1.126158 1.800711 0.000000 21 C 3.987423 3.512237 1.523013 2.178620 2.169908 22 H 4.932411 4.174002 2.178620 2.289345 2.900665 23 H 4.503438 4.217938 2.169908 2.900665 2.258856 21 22 23 21 C 0.000000 22 H 1.122356 0.000000 23 H 1.126158 1.800711 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243398 -1.466667 1.139652 2 8 0 -0.217540 -2.155155 0.000000 3 6 0 0.243398 -1.466667 -1.139652 4 6 0 1.027080 -0.277536 -0.704125 5 6 0 1.027080 -0.277536 0.704125 6 1 0 1.805258 0.139857 -1.348192 7 1 0 1.805258 0.139857 1.348192 8 8 0 -0.059166 -1.948190 -2.219646 9 8 0 -0.059166 -1.948190 2.219646 10 6 0 -1.435663 0.845508 -0.698663 11 6 0 -0.296537 1.302714 -1.357153 12 1 0 -2.245319 0.348559 -1.254451 13 1 0 -0.190973 1.152139 -2.444057 14 6 0 -1.435663 0.845508 0.698663 15 6 0 -0.296537 1.302714 1.357153 16 1 0 -2.245319 0.348559 1.254451 17 1 0 -0.190973 1.152139 2.444057 18 6 0 0.515032 2.401830 0.761507 19 1 0 1.568903 2.354698 1.144673 20 1 0 0.085765 3.375789 1.129428 21 6 0 0.515032 2.401830 -0.761507 22 1 0 1.568903 2.354698 -1.144673 23 1 0 0.085765 3.375789 -1.129428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577954 0.8584092 0.6511359 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.6399642469 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000265 Ang= -0.03 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=3.06D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515030802238E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000021640 -0.000038011 -0.000023727 2 8 -0.000051631 0.000051349 0.000000000 3 6 -0.000021640 -0.000038011 0.000023727 4 6 -0.000007335 0.000027489 -0.000400033 5 6 -0.000007335 0.000027489 0.000400033 6 1 -0.000117127 0.000125597 -0.000034201 7 1 -0.000117127 0.000125597 0.000034201 8 8 0.000027095 -0.000013664 0.000017672 9 8 0.000027095 -0.000013664 -0.000017672 10 6 -0.000211091 -0.000118153 0.000253102 11 6 0.000294005 -0.000029322 -0.000105551 12 1 0.000001989 -0.000008550 0.000008141 13 1 0.000008055 0.000014105 -0.000016013 14 6 -0.000211091 -0.000118153 -0.000253102 15 6 0.000294005 -0.000029322 0.000105551 16 1 0.000001989 -0.000008550 -0.000008141 17 1 0.000008055 0.000014105 0.000016013 18 6 0.000018389 0.000077832 -0.000024558 19 1 0.000026965 -0.000071521 -0.000008564 20 1 0.000006510 0.000008525 -0.000006739 21 6 0.000018389 0.000077832 0.000024558 22 1 0.000026965 -0.000071521 0.000008564 23 1 0.000006510 0.000008525 0.000006739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400033 RMS 0.000111981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292587 RMS 0.000045226 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05611 0.00069 0.00270 0.00747 0.00768 Eigenvalues --- 0.00798 0.01053 0.01180 0.01181 0.01517 Eigenvalues --- 0.01644 0.01806 0.02011 0.02015 0.02179 Eigenvalues --- 0.02381 0.02653 0.03091 0.03157 0.03348 Eigenvalues --- 0.03429 0.03591 0.03711 0.03832 0.04526 Eigenvalues --- 0.04558 0.05513 0.05832 0.05925 0.06242 Eigenvalues --- 0.06519 0.08616 0.10544 0.11055 0.11211 Eigenvalues --- 0.11766 0.13473 0.14896 0.16456 0.23958 Eigenvalues --- 0.28923 0.28948 0.29212 0.29524 0.32571 Eigenvalues --- 0.32767 0.33922 0.34557 0.35078 0.35499 Eigenvalues --- 0.35621 0.36201 0.37252 0.37307 0.38582 Eigenvalues --- 0.40719 0.41299 0.49497 0.58864 0.63093 Eigenvalues --- 0.68392 1.17740 1.18635 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D73 1 0.52284 0.52284 -0.13733 0.13733 -0.13022 D57 D76 D54 D24 D22 1 0.13022 -0.12744 0.12744 0.12549 -0.12549 RFO step: Lambda0=7.874810247D-07 Lambda=-3.42970130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087336 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 7.84D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66263 0.00001 0.00000 -0.00011 -0.00011 2.66251 R2 2.81428 0.00001 0.00000 -0.00005 -0.00005 2.81423 R3 2.30655 -0.00002 0.00000 0.00000 0.00000 2.30654 R4 2.66263 0.00001 0.00000 -0.00011 -0.00011 2.66251 R5 2.81428 0.00001 0.00000 -0.00005 -0.00005 2.81423 R6 2.30655 -0.00002 0.00000 0.00000 0.00000 2.30654 R7 2.66121 0.00029 0.00000 0.00043 0.00043 2.66164 R8 2.06543 -0.00002 0.00000 -0.00013 -0.00013 2.06530 R9 4.08618 -0.00013 0.00000 0.00011 0.00011 4.08629 R10 2.06543 -0.00002 0.00000 -0.00013 -0.00013 2.06530 R11 4.08618 -0.00013 0.00000 0.00011 0.00011 4.08629 R12 4.22674 -0.00006 0.00000 -0.00667 -0.00667 4.22007 R13 4.22674 -0.00006 0.00000 -0.00667 -0.00667 4.22007 R14 2.63226 0.00027 0.00000 0.00019 0.00019 2.63245 R15 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R16 2.64056 -0.00014 0.00000 -0.00009 -0.00009 2.64047 R17 2.08314 0.00001 0.00000 0.00002 0.00002 2.08316 R18 2.81658 0.00008 0.00000 0.00016 0.00016 2.81674 R19 2.63226 0.00027 0.00000 0.00019 0.00019 2.63245 R20 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R21 2.08314 0.00001 0.00000 0.00002 0.00002 2.08316 R22 2.81658 0.00008 0.00000 0.00016 0.00016 2.81674 R23 2.12094 -0.00001 0.00000 0.00012 0.00012 2.12107 R24 2.12813 0.00000 0.00000 -0.00007 -0.00007 2.12806 R25 2.87808 0.00004 0.00000 -0.00009 -0.00008 2.87799 R26 2.12094 -0.00001 0.00000 0.00012 0.00012 2.12107 R27 2.12813 0.00000 0.00000 -0.00007 -0.00007 2.12806 A1 1.90262 0.00000 0.00000 0.00013 0.00013 1.90275 A2 2.02842 -0.00001 0.00000 -0.00005 -0.00005 2.02837 A3 2.35211 0.00000 0.00000 -0.00008 -0.00008 2.35203 A4 1.88434 0.00006 0.00000 -0.00004 -0.00004 1.88430 A5 1.90262 0.00000 0.00000 0.00013 0.00013 1.90275 A6 2.02842 -0.00001 0.00000 -0.00005 -0.00005 2.02837 A7 2.35211 0.00000 0.00000 -0.00008 -0.00008 2.35203 A8 1.86758 -0.00003 0.00000 -0.00012 -0.00012 1.86746 A9 2.10279 0.00003 0.00000 0.00039 0.00039 2.10319 A10 1.74477 0.00003 0.00000 0.00071 0.00071 1.74548 A11 2.20096 0.00001 0.00000 0.00053 0.00053 2.20149 A12 1.87759 -0.00001 0.00000 -0.00006 -0.00006 1.87753 A13 1.54957 -0.00002 0.00000 -0.00200 -0.00200 1.54757 A14 1.86758 -0.00003 0.00000 -0.00012 -0.00012 1.86746 A15 2.10279 0.00003 0.00000 0.00039 0.00039 2.10319 A16 1.74477 0.00003 0.00000 0.00071 0.00071 1.74548 A17 2.20096 0.00001 0.00000 0.00053 0.00053 2.20149 A18 1.87759 -0.00001 0.00000 -0.00006 -0.00006 1.87753 A19 1.54957 -0.00002 0.00000 -0.00200 -0.00200 1.54757 A20 1.82275 0.00003 0.00000 0.00201 0.00201 1.82476 A21 1.82275 0.00003 0.00000 0.00201 0.00201 1.82476 A22 2.10723 0.00000 0.00000 -0.00004 -0.00004 2.10719 A23 2.06319 0.00000 0.00000 -0.00002 -0.00002 2.06317 A24 2.10014 -0.00001 0.00000 0.00002 0.00002 2.10016 A25 1.68902 -0.00002 0.00000 0.00008 0.00008 1.68910 A26 1.71058 0.00000 0.00000 -0.00006 -0.00006 1.71052 A27 1.65582 0.00002 0.00000 -0.00044 -0.00044 1.65538 A28 2.09392 0.00000 0.00000 0.00004 0.00004 2.09396 A29 2.09257 0.00000 0.00000 0.00026 0.00026 2.09283 A30 2.02932 0.00000 0.00000 -0.00014 -0.00014 2.02918 A31 2.06319 0.00000 0.00000 -0.00002 -0.00002 2.06317 A32 2.10014 -0.00001 0.00000 0.00002 0.00002 2.10016 A33 2.10723 0.00000 0.00000 -0.00004 -0.00004 2.10719 A34 1.68902 -0.00002 0.00000 0.00008 0.00008 1.68910 A35 1.71058 0.00000 0.00000 -0.00006 -0.00006 1.71052 A36 1.65582 0.00002 0.00000 -0.00044 -0.00044 1.65538 A37 2.09392 0.00000 0.00000 0.00004 0.00004 2.09396 A38 2.09257 0.00000 0.00000 0.00026 0.00026 2.09283 A39 2.02932 0.00000 0.00000 -0.00014 -0.00014 2.02918 A40 1.92184 -0.00004 0.00000 -0.00052 -0.00052 1.92133 A41 1.87512 0.00002 0.00000 0.00030 0.00030 1.87542 A42 1.98192 0.00000 0.00000 0.00000 0.00000 1.98191 A43 1.85741 0.00000 0.00000 0.00034 0.00034 1.85775 A44 1.91920 0.00003 0.00000 -0.00011 -0.00011 1.91909 A45 1.90361 -0.00002 0.00000 0.00003 0.00003 1.90364 A46 1.74352 -0.00001 0.00000 0.00069 0.00069 1.74421 A47 1.98192 0.00000 0.00000 0.00000 0.00000 1.98191 A48 1.92184 -0.00004 0.00000 -0.00052 -0.00052 1.92133 A49 1.87512 0.00002 0.00000 0.00030 0.00030 1.87542 A50 1.91920 0.00003 0.00000 -0.00011 -0.00011 1.91909 A51 1.90361 -0.00002 0.00000 0.00003 0.00003 1.90364 A52 1.85741 0.00000 0.00000 0.00034 0.00034 1.85775 A53 1.74352 -0.00001 0.00000 0.00069 0.00069 1.74421 D1 0.00734 0.00002 0.00000 0.00224 0.00224 0.00958 D2 -3.12656 0.00001 0.00000 0.00257 0.00257 -3.12399 D3 -0.00451 -0.00001 0.00000 -0.00138 -0.00138 -0.00589 D4 -2.68384 -0.00002 0.00000 -0.00305 -0.00305 -2.68689 D5 1.95003 -0.00002 0.00000 -0.00120 -0.00120 1.94883 D6 3.12735 0.00000 0.00000 -0.00179 -0.00179 3.12557 D7 0.44803 -0.00002 0.00000 -0.00346 -0.00346 0.44457 D8 -1.20129 -0.00002 0.00000 -0.00161 -0.00161 -1.20290 D9 -0.00734 -0.00002 0.00000 -0.00224 -0.00224 -0.00958 D10 3.12656 -0.00001 0.00000 -0.00257 -0.00257 3.12399 D11 0.00451 0.00001 0.00000 0.00138 0.00138 0.00589 D12 2.68384 0.00002 0.00000 0.00305 0.00305 2.68689 D13 -1.95003 0.00002 0.00000 0.00120 0.00120 -1.94883 D14 -3.12735 0.00000 0.00000 0.00179 0.00179 -3.12557 D15 -0.44803 0.00002 0.00000 0.00346 0.00346 -0.44457 D16 1.20129 0.00002 0.00000 0.00161 0.00161 1.20290 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64582 0.00002 0.00000 0.00173 0.00173 2.64755 D19 -1.86164 -0.00001 0.00000 -0.00072 -0.00072 -1.86236 D20 -2.64582 -0.00002 0.00000 -0.00173 -0.00173 -2.64755 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.77573 -0.00004 0.00000 -0.00245 -0.00245 1.77328 D23 1.86164 0.00001 0.00000 0.00072 0.00072 1.86236 D24 -1.77573 0.00004 0.00000 0.00245 0.00245 -1.77328 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.43583 0.00005 0.00000 0.00074 0.00074 2.43657 D27 -1.26185 0.00006 0.00000 0.00256 0.00256 -1.25929 D28 0.67550 0.00003 0.00000 0.00107 0.00107 0.67657 D29 0.94283 -0.00004 0.00000 0.00013 0.00013 0.94296 D30 -1.18042 -0.00003 0.00000 0.00009 0.00009 -1.18032 D31 3.05331 -0.00004 0.00000 0.00033 0.00033 3.05364 D32 -1.00391 -0.00001 0.00000 0.00000 0.00000 -1.00392 D33 -3.12716 0.00000 0.00000 -0.00005 -0.00005 -3.12720 D34 1.10657 -0.00001 0.00000 0.00019 0.00019 1.10676 D35 3.05045 -0.00001 0.00000 0.00021 0.00021 3.05066 D36 0.92721 0.00000 0.00000 0.00016 0.00016 0.92738 D37 -1.12225 -0.00001 0.00000 0.00040 0.00040 -1.12185 D38 -2.43583 -0.00005 0.00000 -0.00074 -0.00074 -2.43657 D39 1.26185 -0.00006 0.00000 -0.00256 -0.00256 1.25929 D40 -0.67550 -0.00003 0.00000 -0.00107 -0.00107 -0.67657 D41 -0.94283 0.00004 0.00000 -0.00013 -0.00013 -0.94296 D42 1.18042 0.00003 0.00000 -0.00009 -0.00009 1.18032 D43 -3.05331 0.00004 0.00000 -0.00033 -0.00033 -3.05364 D44 1.00391 0.00001 0.00000 0.00000 0.00000 1.00392 D45 3.12716 0.00000 0.00000 0.00005 0.00005 3.12720 D46 -1.10657 0.00001 0.00000 -0.00019 -0.00019 -1.10676 D47 -3.05045 0.00001 0.00000 -0.00021 -0.00021 -3.05066 D48 -0.92721 0.00000 0.00000 -0.00016 -0.00016 -0.92738 D49 1.12225 0.00001 0.00000 -0.00040 -0.00040 1.12185 D50 -0.34894 0.00000 0.00000 -0.00162 -0.00162 -0.35056 D51 0.34894 0.00000 0.00000 0.00162 0.00162 0.35056 D52 -1.82247 0.00002 0.00000 0.00026 0.00026 -1.82221 D53 -0.01911 0.00000 0.00000 0.00025 0.00025 -0.01886 D54 2.72220 0.00001 0.00000 0.00067 0.00067 2.72287 D55 1.14961 0.00002 0.00000 0.00003 0.00003 1.14963 D56 2.95296 0.00001 0.00000 0.00001 0.00001 2.95298 D57 -0.58891 0.00002 0.00000 0.00044 0.00044 -0.58847 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.97279 -0.00001 0.00000 0.00024 0.00024 -2.97255 D60 2.97279 0.00001 0.00000 -0.00024 -0.00024 2.97255 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.19414 0.00000 0.00000 -0.00029 -0.00029 -1.19443 D63 0.96654 0.00001 0.00000 -0.00083 -0.00083 0.96571 D64 2.98248 0.00001 0.00000 -0.00053 -0.00053 2.98195 D65 0.56328 -0.00002 0.00000 -0.00041 -0.00041 0.56287 D66 2.72397 0.00000 0.00000 -0.00095 -0.00095 2.72302 D67 -1.54328 -0.00001 0.00000 -0.00065 -0.00065 -1.54393 D68 -2.96427 -0.00001 0.00000 0.00003 0.00003 -2.96424 D69 -0.80358 0.00000 0.00000 -0.00051 -0.00051 -0.80409 D70 1.21236 0.00000 0.00000 -0.00020 -0.00020 1.21215 D71 -1.14961 -0.00002 0.00000 -0.00003 -0.00003 -1.14963 D72 -2.95296 -0.00001 0.00000 -0.00001 -0.00001 -2.95298 D73 0.58891 -0.00002 0.00000 -0.00044 -0.00044 0.58847 D74 1.82247 -0.00002 0.00000 -0.00026 -0.00026 1.82221 D75 0.01911 0.00000 0.00000 -0.00025 -0.00025 0.01886 D76 -2.72220 -0.00001 0.00000 -0.00067 -0.00067 -2.72287 D77 -0.96654 -0.00001 0.00000 0.00083 0.00083 -0.96571 D78 -2.98248 -0.00001 0.00000 0.00053 0.00053 -2.98195 D79 1.19414 0.00000 0.00000 0.00029 0.00029 1.19443 D80 -2.72397 0.00000 0.00000 0.00095 0.00095 -2.72302 D81 1.54328 0.00001 0.00000 0.00065 0.00065 1.54393 D82 -0.56328 0.00002 0.00000 0.00041 0.00041 -0.56287 D83 0.80358 0.00000 0.00000 0.00051 0.00051 0.80409 D84 -1.21236 0.00000 0.00000 0.00020 0.00020 -1.21215 D85 2.96427 0.00001 0.00000 -0.00003 -0.00003 2.96424 D86 0.59097 -0.00002 0.00000 -0.00070 -0.00069 0.59028 D87 2.61805 -0.00001 0.00000 -0.00042 -0.00042 2.61763 D88 -1.60570 -0.00002 0.00000 -0.00025 -0.00024 -1.60595 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16213 0.00002 0.00000 0.00076 0.00076 -2.16137 D91 2.09044 0.00001 0.00000 0.00039 0.00039 2.09083 D92 2.16213 -0.00002 0.00000 -0.00076 -0.00076 2.16137 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03062 -0.00001 0.00000 -0.00037 -0.00037 -2.03099 D95 -2.09044 -0.00001 0.00000 -0.00039 -0.00039 -2.09083 D96 2.03062 0.00001 0.00000 0.00037 0.00037 2.03099 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59097 0.00002 0.00000 0.00070 0.00069 -0.59028 D99 1.60570 0.00002 0.00000 0.00025 0.00024 1.60595 D100 -2.61805 0.00001 0.00000 0.00042 0.00042 -2.61763 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003838 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-1.321015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263948 -1.464531 1.139585 2 8 0 -0.190689 -2.157184 0.000000 3 6 0 0.263948 -1.464531 -1.139585 4 6 0 1.034120 -0.266572 -0.704239 5 6 0 1.034120 -0.266572 0.704239 6 1 0 1.806434 0.160757 -1.348736 7 1 0 1.806434 0.160757 1.348736 8 8 0 -0.031863 -1.950332 -2.219533 9 8 0 -0.031863 -1.950332 2.219533 10 6 0 -1.440580 0.830364 -0.698639 11 6 0 -0.306253 1.299615 -1.357158 12 1 0 -2.244808 0.324710 -1.254442 13 1 0 -0.199058 1.150198 -2.444073 14 6 0 -1.440580 0.830364 0.698639 15 6 0 -0.306253 1.299615 1.357158 16 1 0 -2.244808 0.324710 1.254442 17 1 0 -0.199058 1.150198 2.444073 18 6 0 0.494262 2.406909 0.761484 19 1 0 1.548628 2.369577 1.144562 20 1 0 0.055614 3.376630 1.129424 21 6 0 0.494262 2.406909 -0.761484 22 1 0 1.548628 2.369577 -1.144562 23 1 0 0.055614 3.376630 -1.129424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408942 0.000000 3 C 2.279171 1.408942 0.000000 4 C 2.329799 2.360196 1.489228 0.000000 5 C 1.489228 2.360196 2.329799 1.408478 0.000000 6 H 3.348517 3.343716 2.250460 1.092911 2.234678 7 H 2.250460 3.343716 3.348517 2.234678 1.092911 8 O 3.406931 2.234802 1.220571 2.503494 3.538335 9 O 1.220571 2.234802 3.406931 3.538335 2.503494 10 C 3.398681 3.312970 2.892472 2.706925 3.048849 11 C 3.768204 3.715466 2.830719 2.162370 2.915287 12 H 3.902128 3.457285 3.083574 3.376938 3.864895 13 H 4.460245 4.112461 2.958525 2.560270 3.666038 14 C 2.892472 3.312970 3.398681 3.048849 2.706925 15 C 2.830719 3.715466 3.768204 2.915287 2.162370 16 H 3.083574 3.457285 3.902128 3.864895 3.376938 17 H 2.958525 4.112461 4.460245 3.666038 2.560270 18 C 3.896672 4.677602 4.319162 3.096335 2.728044 19 H 4.043614 4.982650 4.644148 3.260684 2.721742 20 H 4.845652 5.653261 5.350575 4.194367 3.796205 21 C 4.319162 4.677602 3.896672 2.728044 3.096335 22 H 4.644148 4.982650 4.043614 2.721742 3.260684 23 H 5.350575 5.653261 4.845652 3.796205 4.194367 6 7 8 9 10 6 H 0.000000 7 H 2.697471 0.000000 8 O 2.931607 4.535259 0.000000 9 O 4.535259 2.931607 4.439065 0.000000 10 C 3.378476 3.896565 3.468410 4.269951 0.000000 11 C 2.400108 3.616947 3.373594 4.840471 1.393033 12 H 4.055654 4.818296 3.317279 4.705469 1.100629 13 H 2.490131 4.402998 3.113142 5.602719 2.165689 14 C 3.896565 3.378476 4.269951 3.468410 1.397279 15 C 3.616947 2.400108 4.840471 3.373594 2.394410 16 H 4.818296 4.055654 4.705469 3.317279 2.171865 17 H 4.402998 2.490131 5.602719 3.113142 3.394159 18 C 3.349630 2.666807 5.305546 4.624744 2.891551 19 H 3.340940 2.233167 5.698833 4.723889 3.834310 20 H 4.421367 3.668147 6.292828 5.438061 3.473310 21 C 2.666807 3.349630 4.624744 5.305546 2.496609 22 H 2.233167 3.340940 4.723889 5.698833 3.391664 23 H 3.668147 4.421367 5.438061 6.292828 2.984567 11 12 13 14 15 11 C 0.000000 12 H 2.172322 0.000000 13 H 1.102362 2.506341 0.000000 14 C 2.394410 2.171865 3.394159 0.000000 15 C 2.714316 3.395422 3.805676 1.393033 0.000000 16 H 3.395422 2.508884 4.306453 1.100629 2.172322 17 H 3.805676 4.306453 4.888146 2.165689 1.102362 18 C 2.521025 3.987733 3.512209 2.496609 1.490554 19 H 3.293023 4.932226 4.173678 3.391664 2.151883 20 H 3.260066 4.504329 4.218026 2.984567 2.120566 21 C 1.490554 3.475782 2.211587 2.891551 2.521025 22 H 2.151883 4.310882 2.496001 3.834310 3.293023 23 H 2.120566 3.823845 2.598107 3.473310 3.260066 16 17 18 19 20 16 H 0.000000 17 H 2.506341 0.000000 18 C 3.475782 2.211587 0.000000 19 H 4.310882 2.496001 1.122421 0.000000 20 H 3.823845 2.598107 1.126122 1.800965 0.000000 21 C 3.987733 3.512209 1.522969 2.178553 2.169863 22 H 4.932226 4.173678 2.178553 2.289123 2.900734 23 H 4.504329 4.218026 2.169863 2.900734 2.258849 21 22 23 21 C 0.000000 22 H 1.122421 0.000000 23 H 1.126122 1.800965 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243188 -1.466965 1.139585 2 8 0 -0.219000 -2.154602 0.000000 3 6 0 0.243188 -1.466965 -1.139585 4 6 0 1.026420 -0.277502 -0.704239 5 6 0 1.026420 -0.277502 0.704239 6 1 0 1.803362 0.141351 -1.348736 7 1 0 1.803362 0.141351 1.348736 8 8 0 -0.057920 -1.949500 -2.219533 9 8 0 -0.057920 -1.949500 2.219533 10 6 0 -1.436132 0.846441 -0.698639 11 6 0 -0.296739 1.303254 -1.357158 12 1 0 -2.245843 0.349615 -1.254442 13 1 0 -0.191185 1.152673 -2.444073 14 6 0 -1.436132 0.846441 0.698639 15 6 0 -0.296739 1.303254 1.357158 16 1 0 -2.245843 0.349615 1.254442 17 1 0 -0.191185 1.152673 2.444073 18 6 0 0.515841 2.401724 0.761484 19 1 0 1.569736 2.352860 1.144562 20 1 0 0.087829 3.376186 1.129424 21 6 0 0.515841 2.401724 -0.761484 22 1 0 1.569736 2.352860 -1.144562 23 1 0 0.087829 3.376186 -1.129424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577704 0.8580881 0.6509822 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.6214736447 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=1.88D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515046218582E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000015666 0.000002549 0.000031991 2 8 0.000008830 -0.000014771 0.000000000 3 6 -0.000015666 0.000002549 -0.000031991 4 6 -0.000033730 0.000013207 -0.000048772 5 6 -0.000033730 0.000013207 0.000048772 6 1 -0.000017609 0.000041551 -0.000020539 7 1 -0.000017609 0.000041551 0.000020539 8 8 -0.000000313 0.000002954 -0.000004925 9 8 -0.000000313 0.000002954 0.000004925 10 6 -0.000041303 -0.000051663 0.000101188 11 6 0.000107746 0.000001678 -0.000034434 12 1 -0.000002499 0.000000856 0.000003983 13 1 -0.000009216 0.000018597 -0.000006156 14 6 -0.000041303 -0.000051663 -0.000101188 15 6 0.000107746 0.000001678 0.000034434 16 1 -0.000002499 0.000000856 -0.000003983 17 1 -0.000009216 0.000018597 0.000006156 18 6 0.000001237 -0.000015107 0.000012078 19 1 0.000000019 -0.000006859 -0.000014090 20 1 0.000006919 -0.000000379 0.000009756 21 6 0.000001237 -0.000015107 -0.000012078 22 1 0.000000019 -0.000006859 0.000014090 23 1 0.000006919 -0.000000379 -0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107746 RMS 0.000032425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073530 RMS 0.000014088 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05669 0.00069 0.00270 0.00626 0.00768 Eigenvalues --- 0.00895 0.01053 0.01181 0.01225 0.01517 Eigenvalues --- 0.01613 0.01789 0.02002 0.02015 0.02198 Eigenvalues --- 0.02381 0.02653 0.03092 0.03151 0.03348 Eigenvalues --- 0.03429 0.03591 0.03696 0.03832 0.04527 Eigenvalues --- 0.04551 0.05219 0.05832 0.05915 0.06243 Eigenvalues --- 0.06477 0.08619 0.10545 0.11053 0.11212 Eigenvalues --- 0.11766 0.13473 0.14896 0.16454 0.23899 Eigenvalues --- 0.28924 0.28948 0.29212 0.29517 0.32572 Eigenvalues --- 0.32757 0.33922 0.34551 0.35076 0.35501 Eigenvalues --- 0.35610 0.36201 0.37243 0.37308 0.38583 Eigenvalues --- 0.40635 0.41072 0.49471 0.58864 0.63046 Eigenvalues --- 0.68031 1.17740 1.18635 Eigenvectors required to have negative eigenvalues: R9 R11 D73 D57 D20 1 0.52973 0.52973 -0.13031 0.13031 -0.12957 D18 D76 D54 R7 D82 1 0.12957 -0.12778 0.12778 -0.12501 0.12384 RFO step: Lambda0=1.044129096D-07 Lambda=-4.49470563D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033495 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.83D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 0.00003 0.00000 0.00004 0.00004 2.66256 R2 2.81423 0.00001 0.00000 -0.00001 -0.00001 2.81422 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66251 0.00003 0.00000 0.00004 0.00004 2.66256 R5 2.81423 0.00001 0.00000 -0.00001 -0.00001 2.81422 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66164 0.00006 0.00000 0.00004 0.00004 2.66168 R8 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R9 4.08629 -0.00006 0.00000 -0.00005 -0.00005 4.08623 R10 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R11 4.08629 -0.00006 0.00000 -0.00005 -0.00005 4.08623 R12 4.22007 -0.00002 0.00000 -0.00247 -0.00247 4.21760 R13 4.22007 -0.00002 0.00000 -0.00247 -0.00247 4.21760 R14 2.63245 0.00007 0.00000 0.00004 0.00004 2.63249 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.64047 -0.00006 0.00000 -0.00008 -0.00008 2.64039 R17 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R18 2.81674 0.00000 0.00000 -0.00005 -0.00005 2.81669 R19 2.63245 0.00007 0.00000 0.00004 0.00004 2.63249 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R22 2.81674 0.00000 0.00000 -0.00005 -0.00005 2.81669 R23 2.12107 -0.00001 0.00000 0.00001 0.00001 2.12108 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.87799 0.00002 0.00000 0.00000 0.00000 2.87799 R26 2.12107 -0.00001 0.00000 0.00001 0.00001 2.12108 R27 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A3 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A4 1.88430 0.00002 0.00000 0.00004 0.00004 1.88433 A5 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A6 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A7 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A8 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A9 2.10319 0.00000 0.00000 0.00015 0.00015 2.10333 A10 1.74548 0.00000 0.00000 0.00008 0.00008 1.74556 A11 2.20149 0.00000 0.00000 0.00014 0.00014 2.20163 A12 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A13 1.54757 -0.00001 0.00000 -0.00066 -0.00066 1.54690 A14 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A15 2.10319 0.00000 0.00000 0.00015 0.00015 2.10333 A16 1.74548 0.00000 0.00000 0.00008 0.00008 1.74556 A17 2.20149 0.00000 0.00000 0.00014 0.00014 2.20163 A18 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A19 1.54757 -0.00001 0.00000 -0.00066 -0.00066 1.54690 A20 1.82476 0.00000 0.00000 0.00061 0.00061 1.82537 A21 1.82476 0.00000 0.00000 0.00061 0.00061 1.82537 A22 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A23 2.06317 0.00000 0.00000 0.00009 0.00009 2.06326 A24 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A25 1.68910 -0.00002 0.00000 -0.00040 -0.00040 1.68870 A26 1.71052 0.00001 0.00000 0.00062 0.00062 1.71114 A27 1.65538 0.00001 0.00000 -0.00025 -0.00025 1.65514 A28 2.09396 0.00000 0.00000 -0.00007 -0.00006 2.09390 A29 2.09283 0.00000 0.00000 0.00019 0.00019 2.09302 A30 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A31 2.06317 0.00000 0.00000 0.00009 0.00009 2.06326 A32 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A33 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A34 1.68910 -0.00002 0.00000 -0.00040 -0.00040 1.68870 A35 1.71052 0.00001 0.00000 0.00062 0.00062 1.71114 A36 1.65538 0.00001 0.00000 -0.00025 -0.00025 1.65514 A37 2.09396 0.00000 0.00000 -0.00007 -0.00006 2.09390 A38 2.09283 0.00000 0.00000 0.00019 0.00019 2.09302 A39 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A40 1.92133 0.00000 0.00000 -0.00004 -0.00004 1.92128 A41 1.87542 0.00000 0.00000 0.00005 0.00005 1.87547 A42 1.98191 0.00000 0.00000 0.00008 0.00008 1.98199 A43 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A44 1.91909 0.00000 0.00000 -0.00021 -0.00021 1.91888 A45 1.90364 0.00000 0.00000 0.00015 0.00015 1.90379 A46 1.74421 -0.00001 0.00000 0.00019 0.00019 1.74440 A47 1.98191 0.00000 0.00000 0.00008 0.00008 1.98199 A48 1.92133 0.00000 0.00000 -0.00004 -0.00004 1.92128 A49 1.87542 0.00000 0.00000 0.00005 0.00005 1.87547 A50 1.91909 0.00000 0.00000 -0.00021 -0.00021 1.91888 A51 1.90364 0.00000 0.00000 0.00015 0.00015 1.90379 A52 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A53 1.74421 -0.00001 0.00000 0.00019 0.00019 1.74440 D1 0.00958 -0.00001 0.00000 -0.00018 -0.00018 0.00940 D2 -3.12399 0.00000 0.00000 -0.00013 -0.00013 -3.12412 D3 -0.00589 0.00000 0.00000 0.00011 0.00011 -0.00578 D4 -2.68689 0.00000 0.00000 -0.00051 -0.00051 -2.68739 D5 1.94883 0.00001 0.00000 0.00020 0.00020 1.94903 D6 3.12557 0.00000 0.00000 0.00005 0.00005 3.12561 D7 0.44457 -0.00001 0.00000 -0.00057 -0.00057 0.44400 D8 -1.20290 0.00000 0.00000 0.00013 0.00013 -1.20276 D9 -0.00958 0.00001 0.00000 0.00018 0.00018 -0.00940 D10 3.12399 0.00000 0.00000 0.00013 0.00013 3.12412 D11 0.00589 0.00000 0.00000 -0.00011 -0.00011 0.00578 D12 2.68689 0.00000 0.00000 0.00051 0.00051 2.68739 D13 -1.94883 -0.00001 0.00000 -0.00020 -0.00020 -1.94903 D14 -3.12557 0.00000 0.00000 -0.00005 -0.00005 -3.12561 D15 -0.44457 0.00001 0.00000 0.00057 0.00057 -0.44400 D16 1.20290 0.00000 0.00000 -0.00013 -0.00013 1.20276 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64755 0.00001 0.00000 0.00066 0.00066 2.64821 D19 -1.86236 0.00000 0.00000 -0.00012 -0.00012 -1.86247 D20 -2.64755 -0.00001 0.00000 -0.00066 -0.00066 -2.64821 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.77328 -0.00001 0.00000 -0.00078 -0.00078 1.77250 D23 1.86236 0.00000 0.00000 0.00012 0.00012 1.86247 D24 -1.77328 0.00001 0.00000 0.00078 0.00078 -1.77250 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.43657 0.00000 0.00000 0.00018 0.00018 2.43675 D27 -1.25929 0.00001 0.00000 0.00089 0.00089 -1.25841 D28 0.67657 0.00001 0.00000 0.00046 0.00047 0.67703 D29 0.94296 0.00000 0.00000 -0.00001 -0.00001 0.94295 D30 -1.18032 0.00000 0.00000 0.00002 0.00002 -1.18031 D31 3.05364 0.00000 0.00000 0.00007 0.00007 3.05371 D32 -1.00392 0.00000 0.00000 -0.00007 -0.00007 -1.00399 D33 -3.12720 0.00000 0.00000 -0.00005 -0.00005 -3.12725 D34 1.10676 -0.00001 0.00000 0.00001 0.00001 1.10677 D35 3.05066 0.00000 0.00000 0.00002 0.00002 3.05068 D36 0.92738 0.00000 0.00000 0.00004 0.00004 0.92742 D37 -1.12185 0.00000 0.00000 0.00010 0.00010 -1.12175 D38 -2.43657 0.00000 0.00000 -0.00018 -0.00018 -2.43675 D39 1.25929 -0.00001 0.00000 -0.00089 -0.00089 1.25841 D40 -0.67657 -0.00001 0.00000 -0.00046 -0.00047 -0.67703 D41 -0.94296 0.00000 0.00000 0.00001 0.00001 -0.94295 D42 1.18032 0.00000 0.00000 -0.00002 -0.00002 1.18031 D43 -3.05364 0.00000 0.00000 -0.00007 -0.00007 -3.05371 D44 1.00392 0.00000 0.00000 0.00007 0.00007 1.00399 D45 3.12720 0.00000 0.00000 0.00005 0.00005 3.12725 D46 -1.10676 0.00001 0.00000 -0.00001 -0.00001 -1.10677 D47 -3.05066 0.00000 0.00000 -0.00002 -0.00002 -3.05068 D48 -0.92738 0.00000 0.00000 -0.00004 -0.00004 -0.92742 D49 1.12185 0.00000 0.00000 -0.00010 -0.00010 1.12175 D50 -0.35056 0.00000 0.00000 -0.00070 -0.00070 -0.35126 D51 0.35056 0.00000 0.00000 0.00070 0.00070 0.35126 D52 -1.82221 0.00000 0.00000 -0.00008 -0.00008 -1.82229 D53 -0.01886 0.00000 0.00000 0.00039 0.00039 -0.01847 D54 2.72287 0.00000 0.00000 0.00042 0.00042 2.72329 D55 1.14963 0.00001 0.00000 0.00017 0.00017 1.14981 D56 2.95298 0.00001 0.00000 0.00064 0.00064 2.95362 D57 -0.58847 0.00001 0.00000 0.00067 0.00067 -0.58781 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.97255 -0.00001 0.00000 -0.00025 -0.00025 -2.97280 D60 2.97255 0.00001 0.00000 0.00025 0.00025 2.97280 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.19443 0.00001 0.00000 -0.00006 -0.00006 -1.19449 D63 0.96571 0.00001 0.00000 -0.00031 -0.00031 0.96541 D64 2.98195 0.00001 0.00000 -0.00033 -0.00033 2.98163 D65 0.56287 -0.00001 0.00000 -0.00064 -0.00064 0.56223 D66 2.72302 -0.00001 0.00000 -0.00089 -0.00089 2.72213 D67 -1.54393 -0.00001 0.00000 -0.00091 -0.00091 -1.54484 D68 -2.96424 -0.00001 0.00000 -0.00061 -0.00061 -2.96485 D69 -0.80409 0.00000 0.00000 -0.00086 -0.00086 -0.80495 D70 1.21215 -0.00001 0.00000 -0.00088 -0.00088 1.21127 D71 -1.14963 -0.00001 0.00000 -0.00017 -0.00017 -1.14981 D72 -2.95298 -0.00001 0.00000 -0.00064 -0.00064 -2.95362 D73 0.58847 -0.00001 0.00000 -0.00067 -0.00067 0.58781 D74 1.82221 0.00000 0.00000 0.00008 0.00008 1.82229 D75 0.01886 0.00000 0.00000 -0.00039 -0.00039 0.01847 D76 -2.72287 0.00000 0.00000 -0.00042 -0.00042 -2.72329 D77 -0.96571 -0.00001 0.00000 0.00031 0.00031 -0.96541 D78 -2.98195 -0.00001 0.00000 0.00033 0.00033 -2.98163 D79 1.19443 -0.00001 0.00000 0.00006 0.00006 1.19449 D80 -2.72302 0.00001 0.00000 0.00089 0.00089 -2.72213 D81 1.54393 0.00001 0.00000 0.00091 0.00091 1.54484 D82 -0.56287 0.00001 0.00000 0.00064 0.00064 -0.56223 D83 0.80409 0.00000 0.00000 0.00086 0.00086 0.80495 D84 -1.21215 0.00001 0.00000 0.00088 0.00088 -1.21127 D85 2.96424 0.00001 0.00000 0.00061 0.00061 2.96485 D86 0.59028 -0.00001 0.00000 -0.00028 -0.00028 0.59000 D87 2.61763 -0.00001 0.00000 -0.00025 -0.00025 2.61738 D88 -1.60595 -0.00001 0.00000 -0.00020 -0.00020 -1.60615 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16137 0.00000 0.00000 0.00016 0.00016 -2.16121 D91 2.09083 0.00000 0.00000 0.00022 0.00022 2.09105 D92 2.16137 0.00000 0.00000 -0.00016 -0.00016 2.16121 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03099 0.00000 0.00000 0.00006 0.00006 -2.03093 D95 -2.09083 0.00000 0.00000 -0.00022 -0.00022 -2.09105 D96 2.03099 0.00000 0.00000 -0.00006 -0.00006 2.03093 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59028 0.00001 0.00000 0.00028 0.00028 -0.59000 D99 1.60595 0.00001 0.00000 0.00020 0.00020 1.60615 D100 -2.61763 0.00001 0.00000 0.00025 0.00025 -2.61738 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.725291D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1624 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1624 -DE/DX = -0.0001 ! ! R12 R(6,22) 2.2332 -DE/DX = 0.0 ! ! R13 R(7,19) 2.2332 -DE/DX = 0.0 ! ! R14 R(10,11) 1.393 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.1006 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3973 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.1024 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4906 -DE/DX = 0.0 ! ! R19 R(14,15) 1.393 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.1006 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1024 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4906 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1224 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(18,21) 1.523 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0198 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2168 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7612 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9623 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0198 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2168 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7612 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9975 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5038 -DE/DX = 0.0 ! ! A10 A(3,4,11) 100.0085 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.1362 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.5745 -DE/DX = 0.0 ! ! A13 A(6,4,11) 88.6691 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9975 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.5038 -DE/DX = 0.0 ! ! A16 A(1,5,15) 100.0085 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.1362 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.5745 -DE/DX = 0.0 ! ! A19 A(7,5,15) 88.6691 -DE/DX = 0.0 ! ! A20 A(4,6,22) 104.551 -DE/DX = 0.0 ! ! A21 A(5,7,19) 104.551 -DE/DX = 0.0 ! ! A22 A(11,10,12) 120.733 -DE/DX = 0.0 ! ! A23 A(11,10,14) 118.2112 -DE/DX = 0.0 ! ! A24 A(12,10,14) 120.3304 -DE/DX = 0.0 ! ! A25 A(4,11,10) 96.7783 -DE/DX = 0.0 ! ! A26 A(4,11,13) 98.0054 -DE/DX = 0.0 ! ! A27 A(4,11,21) 94.8465 -DE/DX = 0.0 ! ! A28 A(10,11,13) 119.9751 -DE/DX = 0.0 ! ! A29 A(10,11,21) 119.9104 -DE/DX = 0.0 ! ! A30 A(13,11,21) 116.2635 -DE/DX = 0.0 ! ! A31 A(10,14,15) 118.2112 -DE/DX = 0.0 ! ! A32 A(10,14,16) 120.3304 -DE/DX = 0.0 ! ! A33 A(15,14,16) 120.733 -DE/DX = 0.0 ! ! A34 A(5,15,14) 96.7783 -DE/DX = 0.0 ! ! A35 A(5,15,17) 98.0054 -DE/DX = 0.0 ! ! A36 A(5,15,18) 94.8465 -DE/DX = 0.0 ! ! A37 A(14,15,17) 119.9751 -DE/DX = 0.0 ! ! A38 A(14,15,18) 119.9104 -DE/DX = 0.0 ! ! A39 A(17,15,18) 116.2635 -DE/DX = 0.0 ! ! A40 A(15,18,19) 110.0838 -DE/DX = 0.0 ! ! A41 A(15,18,20) 107.4535 -DE/DX = 0.0 ! ! A42 A(15,18,21) 113.5552 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.4412 -DE/DX = 0.0 ! ! A44 A(19,18,21) 109.9558 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.0706 -DE/DX = 0.0 ! ! A46 A(7,19,18) 99.9359 -DE/DX = 0.0 ! ! A47 A(11,21,18) 113.5552 -DE/DX = 0.0 ! ! A48 A(11,21,22) 110.0838 -DE/DX = 0.0 ! ! A49 A(11,21,23) 107.4535 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.9558 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.0706 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.4412 -DE/DX = 0.0 ! ! A53 A(6,22,21) 99.9359 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.5489 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.9915 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.3375 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.9472 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) 111.6599 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.0817 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 25.472 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) -68.9209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5489 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 178.9915 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.3375 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 153.9472 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -111.6599 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.0817 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -25.472 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 68.9209 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 151.6933 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) -106.7053 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -151.6933 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,15) 101.6014 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) 106.7053 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) -101.6014 -DE/DX = 0.0 ! ! D25 D(11,4,5,15) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,6,22) 139.6052 -DE/DX = 0.0 ! ! D27 D(5,4,6,22) -72.1522 -DE/DX = 0.0 ! ! D28 D(11,4,6,22) 38.7644 -DE/DX = 0.0 ! ! D29 D(3,4,11,10) 54.0277 -DE/DX = 0.0 ! ! D30 D(3,4,11,13) -67.6276 -DE/DX = 0.0 ! ! D31 D(3,4,11,21) 174.9607 -DE/DX = 0.0 ! ! D32 D(5,4,11,10) -57.5201 -DE/DX = 0.0 ! ! D33 D(5,4,11,13) -179.1754 -DE/DX = 0.0 ! ! D34 D(5,4,11,21) 63.4129 -DE/DX = 0.0 ! ! D35 D(6,4,11,10) 174.79 -DE/DX = 0.0 ! ! D36 D(6,4,11,13) 53.1348 -DE/DX = 0.0 ! ! D37 D(6,4,11,21) -64.277 -DE/DX = 0.0 ! ! D38 D(1,5,7,19) -139.6052 -DE/DX = 0.0 ! ! D39 D(4,5,7,19) 72.1522 -DE/DX = 0.0 ! ! D40 D(15,5,7,19) -38.7644 -DE/DX = 0.0 ! ! D41 D(1,5,15,14) -54.0277 -DE/DX = 0.0 ! ! D42 D(1,5,15,17) 67.6276 -DE/DX = 0.0 ! ! D43 D(1,5,15,18) -174.9607 -DE/DX = 0.0 ! ! D44 D(4,5,15,14) 57.5201 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 179.1754 -DE/DX = 0.0 ! ! D46 D(4,5,15,18) -63.4129 -DE/DX = 0.0 ! ! D47 D(7,5,15,14) -174.79 -DE/DX = 0.0 ! ! D48 D(7,5,15,17) -53.1348 -DE/DX = 0.0 ! ! D49 D(7,5,15,18) 64.277 -DE/DX = 0.0 ! ! D50 D(4,6,22,21) -20.0856 -DE/DX = 0.0 ! ! D51 D(5,7,19,18) 20.0856 -DE/DX = 0.0 ! ! D52 D(12,10,11,4) -104.4048 -DE/DX = 0.0 ! ! D53 D(12,10,11,13) -1.0809 -DE/DX = 0.0 ! ! D54 D(12,10,11,21) 156.009 -DE/DX = 0.0 ! ! D55 D(14,10,11,4) 65.8692 -DE/DX = 0.0 ! ! D56 D(14,10,11,13) 169.1931 -DE/DX = 0.0 ! ! D57 D(14,10,11,21) -33.717 -DE/DX = 0.0 ! ! D58 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D59 D(11,10,14,16) -170.3145 -DE/DX = 0.0 ! ! D60 D(12,10,14,15) 170.3145 -DE/DX = 0.0 ! ! D61 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,21,18) -68.4361 -DE/DX = 0.0 ! ! D63 D(4,11,21,22) 55.3314 -DE/DX = 0.0 ! ! D64 D(4,11,21,23) 170.8533 -DE/DX = 0.0 ! ! D65 D(10,11,21,18) 32.2501 -DE/DX = 0.0 ! ! D66 D(10,11,21,22) 156.0176 -DE/DX = 0.0 ! ! D67 D(10,11,21,23) -88.4605 -DE/DX = 0.0 ! ! D68 D(13,11,21,18) -169.8382 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) -46.0707 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) 69.4512 -DE/DX = 0.0 ! ! D71 D(10,14,15,5) -65.8692 -DE/DX = 0.0 ! ! D72 D(10,14,15,17) -169.1931 -DE/DX = 0.0 ! ! D73 D(10,14,15,18) 33.717 -DE/DX = 0.0 ! ! D74 D(16,14,15,5) 104.4048 -DE/DX = 0.0 ! ! D75 D(16,14,15,17) 1.0809 -DE/DX = 0.0 ! ! D76 D(16,14,15,18) -156.009 -DE/DX = 0.0 ! ! D77 D(5,15,18,19) -55.3314 -DE/DX = 0.0 ! ! D78 D(5,15,18,20) -170.8533 -DE/DX = 0.0 ! ! D79 D(5,15,18,21) 68.4361 -DE/DX = 0.0 ! ! D80 D(14,15,18,19) -156.0176 -DE/DX = 0.0 ! ! D81 D(14,15,18,20) 88.4605 -DE/DX = 0.0 ! ! D82 D(14,15,18,21) -32.2501 -DE/DX = 0.0 ! ! D83 D(17,15,18,19) 46.0707 -DE/DX = 0.0 ! ! D84 D(17,15,18,20) -69.4512 -DE/DX = 0.0 ! ! D85 D(17,15,18,21) 169.8382 -DE/DX = 0.0 ! ! D86 D(15,18,19,7) 33.8205 -DE/DX = 0.0 ! ! D87 D(20,18,19,7) 149.9794 -DE/DX = 0.0 ! ! D88 D(21,18,19,7) -92.014 -DE/DX = 0.0 ! ! D89 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D90 D(15,18,21,22) -123.8371 -DE/DX = 0.0 ! ! D91 D(15,18,21,23) 119.7957 -DE/DX = 0.0 ! ! D92 D(19,18,21,11) 123.8371 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3672 -DE/DX = 0.0 ! ! D95 D(20,18,21,11) -119.7957 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.3672 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! ! D98 D(11,21,22,6) -33.8205 -DE/DX = 0.0 ! ! D99 D(18,21,22,6) 92.014 -DE/DX = 0.0 ! ! D100 D(23,21,22,6) -149.9794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263948 -1.464531 1.139585 2 8 0 -0.190689 -2.157184 0.000000 3 6 0 0.263948 -1.464531 -1.139585 4 6 0 1.034120 -0.266572 -0.704239 5 6 0 1.034120 -0.266572 0.704239 6 1 0 1.806434 0.160757 -1.348736 7 1 0 1.806434 0.160757 1.348736 8 8 0 -0.031863 -1.950332 -2.219533 9 8 0 -0.031863 -1.950332 2.219533 10 6 0 -1.440580 0.830364 -0.698639 11 6 0 -0.306253 1.299615 -1.357158 12 1 0 -2.244808 0.324710 -1.254442 13 1 0 -0.199058 1.150198 -2.444073 14 6 0 -1.440580 0.830364 0.698639 15 6 0 -0.306253 1.299615 1.357158 16 1 0 -2.244808 0.324710 1.254442 17 1 0 -0.199058 1.150198 2.444073 18 6 0 0.494262 2.406909 0.761484 19 1 0 1.548628 2.369577 1.144562 20 1 0 0.055614 3.376630 1.129424 21 6 0 0.494262 2.406909 -0.761484 22 1 0 1.548628 2.369577 -1.144562 23 1 0 0.055614 3.376630 -1.129424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408942 0.000000 3 C 2.279171 1.408942 0.000000 4 C 2.329799 2.360196 1.489228 0.000000 5 C 1.489228 2.360196 2.329799 1.408478 0.000000 6 H 3.348517 3.343716 2.250460 1.092911 2.234678 7 H 2.250460 3.343716 3.348517 2.234678 1.092911 8 O 3.406931 2.234802 1.220571 2.503494 3.538335 9 O 1.220571 2.234802 3.406931 3.538335 2.503494 10 C 3.398681 3.312970 2.892472 2.706925 3.048849 11 C 3.768204 3.715466 2.830719 2.162370 2.915287 12 H 3.902128 3.457285 3.083574 3.376938 3.864895 13 H 4.460245 4.112461 2.958525 2.560270 3.666038 14 C 2.892472 3.312970 3.398681 3.048849 2.706925 15 C 2.830719 3.715466 3.768204 2.915287 2.162370 16 H 3.083574 3.457285 3.902128 3.864895 3.376938 17 H 2.958525 4.112461 4.460245 3.666038 2.560270 18 C 3.896672 4.677602 4.319162 3.096335 2.728044 19 H 4.043614 4.982650 4.644148 3.260684 2.721742 20 H 4.845652 5.653261 5.350575 4.194367 3.796205 21 C 4.319162 4.677602 3.896672 2.728044 3.096335 22 H 4.644148 4.982650 4.043614 2.721742 3.260684 23 H 5.350575 5.653261 4.845652 3.796205 4.194367 6 7 8 9 10 6 H 0.000000 7 H 2.697471 0.000000 8 O 2.931607 4.535259 0.000000 9 O 4.535259 2.931607 4.439065 0.000000 10 C 3.378476 3.896565 3.468410 4.269951 0.000000 11 C 2.400108 3.616947 3.373594 4.840471 1.393033 12 H 4.055654 4.818296 3.317279 4.705469 1.100629 13 H 2.490131 4.402998 3.113142 5.602719 2.165689 14 C 3.896565 3.378476 4.269951 3.468410 1.397279 15 C 3.616947 2.400108 4.840471 3.373594 2.394410 16 H 4.818296 4.055654 4.705469 3.317279 2.171865 17 H 4.402998 2.490131 5.602719 3.113142 3.394159 18 C 3.349630 2.666807 5.305546 4.624744 2.891551 19 H 3.340940 2.233167 5.698833 4.723889 3.834310 20 H 4.421367 3.668147 6.292828 5.438061 3.473310 21 C 2.666807 3.349630 4.624744 5.305546 2.496609 22 H 2.233167 3.340940 4.723889 5.698833 3.391664 23 H 3.668147 4.421367 5.438061 6.292828 2.984567 11 12 13 14 15 11 C 0.000000 12 H 2.172322 0.000000 13 H 1.102362 2.506341 0.000000 14 C 2.394410 2.171865 3.394159 0.000000 15 C 2.714316 3.395422 3.805676 1.393033 0.000000 16 H 3.395422 2.508884 4.306453 1.100629 2.172322 17 H 3.805676 4.306453 4.888146 2.165689 1.102362 18 C 2.521025 3.987733 3.512209 2.496609 1.490554 19 H 3.293023 4.932226 4.173678 3.391664 2.151883 20 H 3.260066 4.504329 4.218026 2.984567 2.120566 21 C 1.490554 3.475782 2.211587 2.891551 2.521025 22 H 2.151883 4.310882 2.496001 3.834310 3.293023 23 H 2.120566 3.823845 2.598107 3.473310 3.260066 16 17 18 19 20 16 H 0.000000 17 H 2.506341 0.000000 18 C 3.475782 2.211587 0.000000 19 H 4.310882 2.496001 1.122421 0.000000 20 H 3.823845 2.598107 1.126122 1.800965 0.000000 21 C 3.987733 3.512209 1.522969 2.178553 2.169863 22 H 4.932226 4.173678 2.178553 2.289123 2.900734 23 H 4.504329 4.218026 2.169863 2.900734 2.258849 21 22 23 21 C 0.000000 22 H 1.122421 0.000000 23 H 1.126122 1.800965 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243188 -1.466965 1.139585 2 8 0 -0.219000 -2.154602 0.000000 3 6 0 0.243188 -1.466965 -1.139585 4 6 0 1.026420 -0.277502 -0.704239 5 6 0 1.026420 -0.277502 0.704239 6 1 0 1.803362 0.141351 -1.348736 7 1 0 1.803362 0.141351 1.348736 8 8 0 -0.057920 -1.949500 -2.219533 9 8 0 -0.057920 -1.949500 2.219533 10 6 0 -1.436132 0.846441 -0.698639 11 6 0 -0.296739 1.303254 -1.357158 12 1 0 -2.245843 0.349615 -1.254442 13 1 0 -0.191185 1.152673 -2.444073 14 6 0 -1.436132 0.846441 0.698639 15 6 0 -0.296739 1.303254 1.357158 16 1 0 -2.245843 0.349615 1.254442 17 1 0 -0.191185 1.152673 2.444073 18 6 0 0.515841 2.401724 0.761484 19 1 0 1.569736 2.352860 1.144562 20 1 0 0.087829 3.376186 1.129424 21 6 0 0.515841 2.401724 -0.761484 22 1 0 1.569736 2.352860 -1.144562 23 1 0 0.087829 3.376186 -1.129424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577704 0.8580881 0.6509822 ********************************************************************** 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 -1.44114 -1.36646 -1.22990 Alpha occ. eigenvalues -- -1.19317 -1.18301 -0.97000 -0.89292 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60028 -0.58562 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44564 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03571 -0.02013 0.02870 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11414 0.11631 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678916 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258645 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206880 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826760 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826760 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265276 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265276 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083423 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.861271 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150328 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.083423 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140027 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909881 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900632 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140027 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909881 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900632 Mulliken charges: 1 1 C 0.321084 2 O -0.258645 3 C 0.321084 4 C -0.206880 5 C -0.206880 6 H 0.173240 7 H 0.173240 8 O -0.265276 9 O -0.265276 10 C -0.150328 11 C -0.083423 12 H 0.152718 13 H 0.138729 14 C -0.150328 15 C -0.083423 16 H 0.152718 17 H 0.138729 18 C -0.140027 19 H 0.090119 20 H 0.099368 21 C -0.140027 22 H 0.090119 23 H 0.099368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321084 2 O -0.258645 3 C 0.321084 4 C -0.033641 5 C -0.033641 8 O -0.265276 9 O -0.265276 10 C 0.002390 11 C 0.055306 14 C 0.002390 15 C 0.055306 18 C 0.049460 21 C 0.049460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9285 Y= 5.8558 Z= 0.0000 Tot= 6.1652 N-N= 4.686214736447D+02 E-N=-8.394464005394D+02 KE=-4.711708418599D+01 Symmetry A' KE=-2.849532501675D+01 Symmetry A" KE=-1.862175916924D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JOH13|08-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.2639476989,-1.4645312915,1.13 9585312|O,-0.1906892172,-2.157183633,0.0000000011|C,0.2639476989,-1.46 45312927,-1.1395853105|C,1.034120474,-0.2665715427,-0.7042392362|C,1.0 34120474,-0.266571542,0.7042392364|H,1.8064340349,0.1607569134,-1.3487 356606|H,1.8064340349,0.1607569148,1.3487356604|O,-0.0318633104,-1.950 3318552,-2.2195327391|O,-0.0318633104,-1.9503318529,2.2195327411|C,-1. 4405804985,0.8303642668,-0.6986394963|C,-0.3062532868,1.2996149301,-1. 3571577869|H,-2.2448078844,0.3247095373,-1.2544420854|H,-0.1990575889, 1.1501977222,-2.4440730241|C,-1.4405804985,0.8303642676,0.6986394955|C ,-0.3062532868,1.2996149315,1.3571577856|H,-2.2448078844,0.3247095386, 1.2544420851|H,-0.1990575889,1.1501977247,2.4440730229|C,0.4942615011, 2.4069089024,0.7614842822|H,1.5486275139,2.3695767891,1.144561557|H,0. 0556142318,3.3766296611,1.1294244448|C,0.4942615011,2.4069089017,-0.76 14842847|H,1.5486275139,2.3695767879,-1.1445615594|H,0.0556142318,3.37 66296599,-1.1294244483||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0515 046|RMSD=5.807e-009|RMSF=3.243e-005|Dipole=0.7334893,2.3120238,0.|PG=C S [SG(O1),X(C10H10O2)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:18:01 2015. 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=2,75=-5,116=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: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2639476989,-1.4645312915,1.139585312 O,0,-0.1906892172,-2.157183633,0.0000000011 C,0,0.2639476989,-1.4645312927,-1.1395853105 C,0,1.034120474,-0.2665715427,-0.7042392362 C,0,1.034120474,-0.266571542,0.7042392364 H,0,1.8064340349,0.1607569134,-1.3487356606 H,0,1.8064340349,0.1607569148,1.3487356604 O,0,-0.0318633104,-1.9503318552,-2.2195327391 O,0,-0.0318633104,-1.9503318529,2.2195327411 C,0,-1.4405804985,0.8303642668,-0.6986394963 C,0,-0.3062532868,1.2996149301,-1.3571577869 H,0,-2.2448078844,0.3247095373,-1.2544420854 H,0,-0.1990575889,1.1501977222,-2.4440730241 C,0,-1.4405804985,0.8303642676,0.6986394955 C,0,-0.3062532868,1.2996149315,1.3571577856 H,0,-2.2448078844,0.3247095386,1.2544420851 H,0,-0.1990575889,1.1501977247,2.4440730229 C,0,0.4942615011,2.4069089024,0.7614842822 H,0,1.5486275139,2.3695767891,1.144561557 H,0,0.0556142318,3.3766296611,1.1294244448 C,0,0.4942615011,2.4069089017,-0.7614842847 H,0,1.5486275139,2.3695767879,-1.1445615594 H,0,0.0556142318,3.3766296599,-1.1294244483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(6,22) 2.2332 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.2332 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3973 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1024 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.4906 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.393 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.1024 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4906 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0198 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2168 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7612 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9623 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0198 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2168 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.7612 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9975 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.5038 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 100.0085 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.1362 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.5745 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 88.6691 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9975 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.5038 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 100.0085 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.1362 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.5745 calculate D2E/DX2 analytically ! ! A19 A(7,5,15) 88.6691 calculate D2E/DX2 analytically ! ! A20 A(4,6,22) 104.551 calculate D2E/DX2 analytically ! ! A21 A(5,7,19) 104.551 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 120.733 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 118.2112 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 120.3304 calculate D2E/DX2 analytically ! ! A25 A(4,11,10) 96.7783 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 98.0054 calculate D2E/DX2 analytically ! ! A27 A(4,11,21) 94.8465 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 119.9751 calculate D2E/DX2 analytically ! ! A29 A(10,11,21) 119.9104 calculate D2E/DX2 analytically ! ! A30 A(13,11,21) 116.2635 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 118.2112 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 120.3304 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 120.733 calculate D2E/DX2 analytically ! ! A34 A(5,15,14) 96.7783 calculate D2E/DX2 analytically ! ! A35 A(5,15,17) 98.0054 calculate D2E/DX2 analytically ! ! A36 A(5,15,18) 94.8465 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 119.9751 calculate D2E/DX2 analytically ! ! A38 A(14,15,18) 119.9104 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 116.2635 calculate D2E/DX2 analytically ! ! A40 A(15,18,19) 110.0838 calculate D2E/DX2 analytically ! ! A41 A(15,18,20) 107.4535 calculate D2E/DX2 analytically ! ! A42 A(15,18,21) 113.5552 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.4412 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 109.9558 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.0706 calculate D2E/DX2 analytically ! ! A46 A(7,19,18) 99.9359 calculate D2E/DX2 analytically ! ! A47 A(11,21,18) 113.5552 calculate D2E/DX2 analytically ! ! A48 A(11,21,22) 110.0838 calculate D2E/DX2 analytically ! ! A49 A(11,21,23) 107.4535 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.9558 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.0706 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.4412 calculate D2E/DX2 analytically ! ! A53 A(6,22,21) 99.9359 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.5489 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -178.9915 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.3375 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -153.9472 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) 111.6599 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.0817 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) 25.472 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) -68.9209 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5489 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 178.9915 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.3375 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 153.9472 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -111.6599 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -179.0817 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -25.472 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 68.9209 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 151.6933 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) -106.7053 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) -151.6933 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,15) 101.6014 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) 106.7053 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) -101.6014 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,22) 139.6052 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,22) -72.1522 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,22) 38.7644 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,10) 54.0277 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,13) -67.6276 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,21) 174.9607 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,10) -57.5201 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,13) -179.1754 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,21) 63.4129 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,10) 174.79 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,13) 53.1348 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,21) -64.277 calculate D2E/DX2 analytically ! ! D38 D(1,5,7,19) -139.6052 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,19) 72.1522 calculate D2E/DX2 analytically ! ! D40 D(15,5,7,19) -38.7644 calculate D2E/DX2 analytically ! ! D41 D(1,5,15,14) -54.0277 calculate D2E/DX2 analytically ! ! D42 D(1,5,15,17) 67.6276 calculate D2E/DX2 analytically ! ! D43 D(1,5,15,18) -174.9607 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,14) 57.5201 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) 179.1754 calculate D2E/DX2 analytically ! ! D46 D(4,5,15,18) -63.4129 calculate D2E/DX2 analytically ! ! D47 D(7,5,15,14) -174.79 calculate D2E/DX2 analytically ! ! D48 D(7,5,15,17) -53.1348 calculate D2E/DX2 analytically ! ! D49 D(7,5,15,18) 64.277 calculate D2E/DX2 analytically ! ! D50 D(4,6,22,21) -20.0856 calculate D2E/DX2 analytically ! ! D51 D(5,7,19,18) 20.0856 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,4) -104.4048 calculate D2E/DX2 analytically ! ! D53 D(12,10,11,13) -1.0809 calculate D2E/DX2 analytically ! ! D54 D(12,10,11,21) 156.009 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,4) 65.8692 calculate D2E/DX2 analytically ! ! D56 D(14,10,11,13) 169.1931 calculate D2E/DX2 analytically ! ! D57 D(14,10,11,21) -33.717 calculate D2E/DX2 analytically ! ! D58 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,10,14,16) -170.3145 calculate D2E/DX2 analytically ! ! D60 D(12,10,14,15) 170.3145 calculate D2E/DX2 analytically ! ! D61 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,11,21,18) -68.4361 calculate D2E/DX2 analytically ! ! D63 D(4,11,21,22) 55.3314 calculate D2E/DX2 analytically ! ! D64 D(4,11,21,23) 170.8533 calculate D2E/DX2 analytically ! ! D65 D(10,11,21,18) 32.2501 calculate D2E/DX2 analytically ! ! D66 D(10,11,21,22) 156.0176 calculate D2E/DX2 analytically ! ! D67 D(10,11,21,23) -88.4605 calculate D2E/DX2 analytically ! ! D68 D(13,11,21,18) -169.8382 calculate D2E/DX2 analytically ! ! D69 D(13,11,21,22) -46.0707 calculate D2E/DX2 analytically ! ! D70 D(13,11,21,23) 69.4512 calculate D2E/DX2 analytically ! ! D71 D(10,14,15,5) -65.8692 calculate D2E/DX2 analytically ! ! D72 D(10,14,15,17) -169.1931 calculate D2E/DX2 analytically ! ! D73 D(10,14,15,18) 33.717 calculate D2E/DX2 analytically ! ! D74 D(16,14,15,5) 104.4048 calculate D2E/DX2 analytically ! ! D75 D(16,14,15,17) 1.0809 calculate D2E/DX2 analytically ! ! D76 D(16,14,15,18) -156.009 calculate D2E/DX2 analytically ! ! D77 D(5,15,18,19) -55.3314 calculate D2E/DX2 analytically ! ! D78 D(5,15,18,20) -170.8533 calculate D2E/DX2 analytically ! ! D79 D(5,15,18,21) 68.4361 calculate D2E/DX2 analytically ! ! D80 D(14,15,18,19) -156.0176 calculate D2E/DX2 analytically ! ! D81 D(14,15,18,20) 88.4605 calculate D2E/DX2 analytically ! ! D82 D(14,15,18,21) -32.2501 calculate D2E/DX2 analytically ! ! D83 D(17,15,18,19) 46.0707 calculate D2E/DX2 analytically ! ! D84 D(17,15,18,20) -69.4512 calculate D2E/DX2 analytically ! ! D85 D(17,15,18,21) 169.8382 calculate D2E/DX2 analytically ! ! D86 D(15,18,19,7) 33.8205 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,7) 149.9794 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,7) -92.014 calculate D2E/DX2 analytically ! ! D89 D(15,18,21,11) 0.0 calculate D2E/DX2 analytically ! ! D90 D(15,18,21,22) -123.8371 calculate D2E/DX2 analytically ! ! D91 D(15,18,21,23) 119.7957 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,11) 123.8371 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -116.3672 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,11) -119.7957 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 116.3672 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D98 D(11,21,22,6) -33.8205 calculate D2E/DX2 analytically ! ! D99 D(18,21,22,6) 92.014 calculate D2E/DX2 analytically ! ! D100 D(23,21,22,6) -149.9794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263948 -1.464531 1.139585 2 8 0 -0.190689 -2.157184 0.000000 3 6 0 0.263948 -1.464531 -1.139585 4 6 0 1.034120 -0.266572 -0.704239 5 6 0 1.034120 -0.266572 0.704239 6 1 0 1.806434 0.160757 -1.348736 7 1 0 1.806434 0.160757 1.348736 8 8 0 -0.031863 -1.950332 -2.219533 9 8 0 -0.031863 -1.950332 2.219533 10 6 0 -1.440580 0.830364 -0.698639 11 6 0 -0.306253 1.299615 -1.357158 12 1 0 -2.244808 0.324710 -1.254442 13 1 0 -0.199058 1.150198 -2.444073 14 6 0 -1.440580 0.830364 0.698639 15 6 0 -0.306253 1.299615 1.357158 16 1 0 -2.244808 0.324710 1.254442 17 1 0 -0.199058 1.150198 2.444073 18 6 0 0.494262 2.406909 0.761484 19 1 0 1.548628 2.369577 1.144562 20 1 0 0.055614 3.376630 1.129424 21 6 0 0.494262 2.406909 -0.761484 22 1 0 1.548628 2.369577 -1.144562 23 1 0 0.055614 3.376630 -1.129424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408942 0.000000 3 C 2.279171 1.408942 0.000000 4 C 2.329799 2.360196 1.489228 0.000000 5 C 1.489228 2.360196 2.329799 1.408478 0.000000 6 H 3.348517 3.343716 2.250460 1.092911 2.234678 7 H 2.250460 3.343716 3.348517 2.234678 1.092911 8 O 3.406931 2.234802 1.220571 2.503494 3.538335 9 O 1.220571 2.234802 3.406931 3.538335 2.503494 10 C 3.398681 3.312970 2.892472 2.706925 3.048849 11 C 3.768204 3.715466 2.830719 2.162370 2.915287 12 H 3.902128 3.457285 3.083574 3.376938 3.864895 13 H 4.460245 4.112461 2.958525 2.560270 3.666038 14 C 2.892472 3.312970 3.398681 3.048849 2.706925 15 C 2.830719 3.715466 3.768204 2.915287 2.162370 16 H 3.083574 3.457285 3.902128 3.864895 3.376938 17 H 2.958525 4.112461 4.460245 3.666038 2.560270 18 C 3.896672 4.677602 4.319162 3.096335 2.728044 19 H 4.043614 4.982650 4.644148 3.260684 2.721742 20 H 4.845652 5.653261 5.350575 4.194367 3.796205 21 C 4.319162 4.677602 3.896672 2.728044 3.096335 22 H 4.644148 4.982650 4.043614 2.721742 3.260684 23 H 5.350575 5.653261 4.845652 3.796205 4.194367 6 7 8 9 10 6 H 0.000000 7 H 2.697471 0.000000 8 O 2.931607 4.535259 0.000000 9 O 4.535259 2.931607 4.439065 0.000000 10 C 3.378476 3.896565 3.468410 4.269951 0.000000 11 C 2.400108 3.616947 3.373594 4.840471 1.393033 12 H 4.055654 4.818296 3.317279 4.705469 1.100629 13 H 2.490131 4.402998 3.113142 5.602719 2.165689 14 C 3.896565 3.378476 4.269951 3.468410 1.397279 15 C 3.616947 2.400108 4.840471 3.373594 2.394410 16 H 4.818296 4.055654 4.705469 3.317279 2.171865 17 H 4.402998 2.490131 5.602719 3.113142 3.394159 18 C 3.349630 2.666807 5.305546 4.624744 2.891551 19 H 3.340940 2.233167 5.698833 4.723889 3.834310 20 H 4.421367 3.668147 6.292828 5.438061 3.473310 21 C 2.666807 3.349630 4.624744 5.305546 2.496609 22 H 2.233167 3.340940 4.723889 5.698833 3.391664 23 H 3.668147 4.421367 5.438061 6.292828 2.984567 11 12 13 14 15 11 C 0.000000 12 H 2.172322 0.000000 13 H 1.102362 2.506341 0.000000 14 C 2.394410 2.171865 3.394159 0.000000 15 C 2.714316 3.395422 3.805676 1.393033 0.000000 16 H 3.395422 2.508884 4.306453 1.100629 2.172322 17 H 3.805676 4.306453 4.888146 2.165689 1.102362 18 C 2.521025 3.987733 3.512209 2.496609 1.490554 19 H 3.293023 4.932226 4.173678 3.391664 2.151883 20 H 3.260066 4.504329 4.218026 2.984567 2.120566 21 C 1.490554 3.475782 2.211587 2.891551 2.521025 22 H 2.151883 4.310882 2.496001 3.834310 3.293023 23 H 2.120566 3.823845 2.598107 3.473310 3.260066 16 17 18 19 20 16 H 0.000000 17 H 2.506341 0.000000 18 C 3.475782 2.211587 0.000000 19 H 4.310882 2.496001 1.122421 0.000000 20 H 3.823845 2.598107 1.126122 1.800965 0.000000 21 C 3.987733 3.512209 1.522969 2.178553 2.169863 22 H 4.932226 4.173678 2.178553 2.289123 2.900734 23 H 4.504329 4.218026 2.169863 2.900734 2.258849 21 22 23 21 C 0.000000 22 H 1.122421 0.000000 23 H 1.126122 1.800965 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243188 -1.466965 1.139585 2 8 0 -0.219000 -2.154602 0.000000 3 6 0 0.243188 -1.466965 -1.139585 4 6 0 1.026420 -0.277502 -0.704239 5 6 0 1.026420 -0.277502 0.704239 6 1 0 1.803362 0.141351 -1.348736 7 1 0 1.803362 0.141351 1.348736 8 8 0 -0.057920 -1.949500 -2.219533 9 8 0 -0.057920 -1.949500 2.219533 10 6 0 -1.436132 0.846441 -0.698639 11 6 0 -0.296739 1.303254 -1.357158 12 1 0 -2.245843 0.349615 -1.254442 13 1 0 -0.191185 1.152673 -2.444073 14 6 0 -1.436132 0.846441 0.698639 15 6 0 -0.296739 1.303254 1.357158 16 1 0 -2.245843 0.349615 1.254442 17 1 0 -0.191185 1.152673 2.444073 18 6 0 0.515841 2.401724 0.761484 19 1 0 1.569736 2.352860 1.144562 20 1 0 0.087829 3.376186 1.129424 21 6 0 0.515841 2.401724 -0.761484 22 1 0 1.569736 2.352860 -1.144562 23 1 0 0.087829 3.376186 -1.129424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577704 0.8580881 0.6509822 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.6214736447 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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) = -0.515046218555E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=893627. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=2.59D-01 Max=4.15D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=4.17D-02 Max=2.93D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=7.87D-03 Max=8.30D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=1.87D-03 Max=2.89D-02 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=4.71D-04 Max=4.62D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=7.26D-05 Max=6.32D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=1.33D-05 Max=1.60D-04 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=2.71D-06 Max=2.58D-05 NDo= 39 LinEq1: Iter= 8 NonCon= 27 RMS=3.70D-07 Max=2.45D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 6 RMS=5.93D-08 Max=7.52D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 39 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 NDo= 39 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 -1.44114 -1.36646 -1.22990 Alpha occ. eigenvalues -- -1.19317 -1.18301 -0.97000 -0.89292 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60028 -0.58562 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44564 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03571 -0.02013 0.02870 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11414 0.11631 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678916 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258645 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206880 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826760 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826760 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265276 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265276 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083423 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.861271 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150328 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.083423 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140027 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909881 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900632 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140027 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909881 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900632 Mulliken charges: 1 1 C 0.321084 2 O -0.258645 3 C 0.321084 4 C -0.206880 5 C -0.206880 6 H 0.173240 7 H 0.173240 8 O -0.265276 9 O -0.265276 10 C -0.150328 11 C -0.083423 12 H 0.152718 13 H 0.138729 14 C -0.150328 15 C -0.083423 16 H 0.152718 17 H 0.138729 18 C -0.140027 19 H 0.090119 20 H 0.099368 21 C -0.140027 22 H 0.090119 23 H 0.099368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321084 2 O -0.258645 3 C 0.321084 4 C -0.033641 5 C -0.033641 8 O -0.265276 9 O -0.265276 10 C 0.002390 11 C 0.055306 14 C 0.002390 15 C 0.055306 18 C 0.049460 21 C 0.049460 APT charges: 1 1 C 1.114881 2 O -0.809722 3 C 1.114881 4 C -0.150586 5 C -0.150586 6 H 0.116757 7 H 0.116757 8 O -0.711009 9 O -0.711009 10 C -0.188899 11 C -0.066641 12 H 0.147487 13 H 0.098148 14 C -0.188899 15 C -0.066641 16 H 0.147487 17 H 0.098148 18 C -0.041848 19 H 0.036094 20 H 0.050478 21 C -0.041848 22 H 0.036094 23 H 0.050478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.114881 2 O -0.809722 3 C 1.114881 4 C -0.033829 5 C -0.033829 8 O -0.711009 9 O -0.711009 10 C -0.041413 11 C 0.031508 14 C -0.041413 15 C 0.031508 18 C 0.044723 21 C 0.044723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9285 Y= 5.8558 Z= 0.0000 Tot= 6.1652 N-N= 4.686214736447D+02 E-N=-8.394464005607D+02 KE=-4.711708418600D+01 Symmetry A' KE=-2.849532501669D+01 Symmetry A" KE=-1.862175916931D+01 Exact polarizability: 82.647 -0.871 98.593 0.000 0.000 121.581 Approx polarizability: 72.246 -0.839 66.328 0.000 0.000 116.015 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.6749 -2.8671 -0.4771 -0.0104 0.1197 1.6108 Low frequencies --- 1.6936 62.4326 111.7269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9865804 18.5087109 23.5719777 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 -- -806.6749 62.4325 111.7269 Red. masses -- 6.7029 4.3357 6.7980 Frc consts -- 2.5699 0.0100 0.0500 IR Inten -- 71.6967 1.5330 3.4355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.08 -0.02 -0.02 0.01 -0.11 0.00 2 8 0.03 0.02 0.00 0.00 0.00 -0.07 0.10 -0.17 0.00 3 6 0.01 0.02 0.00 0.08 0.02 -0.02 0.01 -0.11 0.00 4 6 -0.23 0.23 -0.12 0.03 0.02 0.06 -0.17 0.01 0.00 5 6 -0.23 0.23 0.12 -0.03 -0.02 0.06 -0.17 0.01 0.00 6 1 0.26 -0.28 0.12 0.03 0.09 0.10 -0.17 0.04 0.01 7 1 0.26 -0.28 -0.12 -0.03 -0.09 0.10 -0.17 0.04 -0.01 8 8 0.00 -0.01 0.00 0.19 0.02 -0.06 0.15 -0.20 0.01 9 8 0.00 -0.01 0.00 -0.19 -0.02 -0.06 0.15 -0.20 -0.01 10 6 -0.06 -0.02 0.09 -0.06 -0.06 0.16 -0.11 0.27 0.00 11 6 0.25 -0.24 0.07 -0.12 -0.09 0.03 -0.05 0.13 0.00 12 1 -0.10 0.22 -0.05 -0.09 -0.11 0.27 -0.17 0.38 0.00 13 1 0.03 -0.06 0.02 -0.19 -0.18 0.04 -0.07 0.12 0.00 14 6 -0.06 -0.02 -0.09 0.06 0.06 0.16 -0.11 0.27 0.00 15 6 0.25 -0.24 -0.07 0.12 0.09 0.03 -0.05 0.13 0.00 16 1 -0.10 0.22 0.05 0.09 0.11 0.27 -0.17 0.38 0.00 17 1 0.03 -0.06 -0.02 0.19 0.18 0.04 -0.07 0.12 0.00 18 6 0.00 0.01 0.00 0.11 0.01 -0.11 0.07 0.04 0.00 19 1 0.01 0.08 -0.01 0.17 -0.07 -0.27 0.06 -0.07 0.00 20 1 -0.08 -0.04 0.02 0.25 0.06 -0.07 0.17 0.09 0.00 21 6 0.00 0.01 0.00 -0.11 -0.01 -0.11 0.07 0.04 0.00 22 1 0.01 0.08 0.01 -0.17 0.07 -0.27 0.06 -0.07 0.00 23 1 -0.08 -0.04 -0.02 -0.25 -0.06 -0.07 0.17 0.09 0.00 4 5 6 A" A' A" Frequencies -- 113.6567 166.3506 188.0049 Red. masses -- 7.1821 15.5193 2.2224 Frc consts -- 0.0547 0.2530 0.0463 IR Inten -- 0.2344 0.9934 0.4167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.08 0.08 -0.07 0.00 0.00 -0.01 0.03 2 8 0.00 0.00 -0.01 0.63 -0.44 0.00 0.00 0.00 0.03 3 6 0.02 -0.11 -0.08 0.08 -0.07 0.00 0.00 0.01 0.03 4 6 -0.05 -0.02 -0.18 -0.02 0.00 0.00 0.00 0.01 0.02 5 6 0.05 0.02 -0.18 -0.02 0.00 0.00 0.00 -0.01 0.02 6 1 -0.12 -0.02 -0.26 -0.04 0.04 0.00 -0.04 0.06 0.02 7 1 0.12 0.02 -0.26 -0.04 0.04 0.00 0.04 -0.06 0.02 8 8 0.15 -0.32 -0.02 -0.36 0.21 -0.01 0.01 -0.01 0.04 9 8 -0.15 0.32 -0.02 -0.36 0.21 0.01 -0.01 0.01 0.04 10 6 -0.04 0.07 0.08 -0.01 0.05 0.00 0.00 0.02 -0.08 11 6 -0.06 0.11 0.07 -0.01 0.02 0.00 -0.02 0.09 -0.05 12 1 -0.08 0.15 0.07 -0.03 0.07 0.00 0.02 0.00 -0.09 13 1 -0.13 0.24 0.05 -0.01 0.01 0.00 0.03 0.11 -0.05 14 6 0.04 -0.07 0.08 -0.01 0.05 0.00 0.00 -0.02 -0.08 15 6 0.06 -0.11 0.07 -0.01 0.02 0.00 0.02 -0.09 -0.05 16 1 0.08 -0.15 0.07 -0.03 0.07 0.00 -0.02 0.00 -0.09 17 1 0.13 -0.24 0.05 -0.01 0.01 0.00 -0.03 -0.11 -0.05 18 6 -0.02 -0.02 0.14 0.02 0.01 0.00 0.12 -0.13 0.01 19 1 -0.02 0.06 0.16 0.02 -0.01 0.00 0.18 -0.38 -0.17 20 1 -0.12 -0.07 0.16 0.04 0.01 0.00 0.37 -0.11 0.24 21 6 0.02 0.02 0.14 0.02 0.01 0.00 -0.12 0.13 0.01 22 1 0.02 -0.06 0.16 0.02 -0.01 0.00 -0.18 0.38 -0.17 23 1 0.12 0.07 0.16 0.04 0.01 0.00 -0.37 0.11 0.24 7 8 9 A' A" A' Frequencies -- 221.6142 241.4136 340.2356 Red. masses -- 4.0740 3.2273 3.0417 Frc consts -- 0.1179 0.1108 0.2075 IR Inten -- 4.6827 0.6124 0.4150 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 -0.02 -0.03 0.05 0.06 -0.04 0.00 2 8 0.02 0.07 0.00 0.00 0.00 0.03 -0.03 0.03 0.00 3 6 0.05 0.05 0.00 0.02 0.03 0.05 0.06 -0.04 0.00 4 6 0.07 0.02 0.00 0.01 0.00 0.07 0.14 -0.09 0.00 5 6 0.07 0.02 0.00 -0.01 0.00 0.07 0.14 -0.09 0.00 6 1 0.05 0.04 -0.01 -0.05 0.08 0.06 0.13 -0.07 0.00 7 1 0.05 0.04 0.01 0.05 -0.08 0.06 0.13 -0.07 0.00 8 8 0.05 0.10 -0.02 0.04 0.05 0.03 -0.04 -0.03 0.02 9 8 0.05 0.10 0.02 -0.04 -0.05 0.03 -0.04 -0.03 -0.02 10 6 -0.17 0.09 0.00 -0.08 0.12 -0.02 -0.05 0.15 0.00 11 6 -0.09 -0.10 0.00 -0.15 0.16 -0.08 0.07 -0.08 0.03 12 1 -0.26 0.24 0.00 -0.17 0.24 0.00 -0.14 0.31 0.00 13 1 -0.11 -0.14 0.00 -0.20 0.16 -0.08 0.15 -0.21 0.06 14 6 -0.17 0.09 0.00 0.08 -0.12 -0.02 -0.05 0.15 0.00 15 6 -0.09 -0.10 0.00 0.15 -0.16 -0.08 0.07 -0.08 -0.03 16 1 -0.26 0.24 0.00 0.17 -0.24 0.00 -0.14 0.31 0.00 17 1 -0.11 -0.14 0.00 0.20 -0.16 -0.08 0.15 -0.21 -0.06 18 6 0.07 -0.22 0.00 -0.06 0.02 -0.07 -0.11 0.07 0.00 19 1 0.06 -0.36 0.00 -0.08 0.28 0.01 -0.11 0.28 0.01 20 1 0.22 -0.15 -0.01 -0.35 -0.09 -0.13 -0.33 -0.03 0.00 21 6 0.07 -0.22 0.00 0.06 -0.02 -0.07 -0.11 0.07 0.00 22 1 0.06 -0.36 0.00 0.08 -0.28 0.01 -0.11 0.28 -0.01 23 1 0.22 -0.15 0.01 0.35 0.09 -0.13 -0.33 -0.03 0.00 10 11 12 A' A" A" Frequencies -- 392.2911 447.3364 492.4124 Red. masses -- 10.8544 7.6979 2.1133 Frc consts -- 0.9842 0.9076 0.3019 IR Inten -- 18.5053 0.2223 0.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.01 -0.29 0.13 -0.08 -0.02 0.00 -0.01 2 8 0.15 0.25 0.00 0.00 0.00 -0.07 0.00 0.00 -0.01 3 6 0.11 0.14 -0.01 0.29 -0.13 -0.08 0.02 0.00 -0.01 4 6 0.10 0.17 -0.02 0.32 -0.20 0.02 0.02 0.00 0.01 5 6 0.10 0.17 0.02 -0.32 0.20 0.02 -0.02 0.00 0.01 6 1 0.11 0.20 0.01 0.37 -0.09 0.18 0.07 -0.03 0.05 7 1 0.11 0.20 -0.01 -0.37 0.09 0.18 -0.07 0.03 0.05 8 8 -0.22 -0.32 0.28 -0.16 -0.03 0.01 -0.02 -0.01 0.00 9 8 -0.22 -0.32 -0.28 0.16 0.03 0.01 0.02 0.01 0.00 10 6 -0.03 -0.04 0.00 0.00 -0.03 0.02 -0.08 0.17 -0.01 11 6 -0.06 0.03 -0.01 -0.07 0.06 0.00 0.06 -0.09 0.03 12 1 -0.01 -0.07 0.00 0.02 -0.11 0.06 -0.26 0.53 -0.06 13 1 -0.12 0.10 -0.02 -0.02 0.02 0.02 0.06 -0.13 0.03 14 6 -0.03 -0.04 0.00 0.00 0.03 0.02 0.08 -0.17 -0.01 15 6 -0.06 0.03 0.01 0.07 -0.06 0.00 -0.06 0.09 0.03 16 1 -0.01 -0.07 0.00 -0.02 0.11 0.06 0.26 -0.53 -0.06 17 1 -0.12 0.10 0.02 0.02 -0.02 0.02 -0.06 0.13 0.03 18 6 0.05 -0.05 0.00 0.03 0.00 0.04 0.01 0.01 -0.01 19 1 0.05 -0.17 -0.01 0.04 0.03 0.01 0.02 -0.14 -0.04 20 1 0.18 0.01 0.00 0.01 -0.02 0.08 0.19 0.09 -0.01 21 6 0.05 -0.05 0.00 -0.03 0.00 0.04 -0.01 -0.01 -0.01 22 1 0.05 -0.17 0.01 -0.04 -0.03 0.01 -0.02 0.14 -0.04 23 1 0.18 0.01 0.00 -0.01 0.02 0.08 -0.19 -0.09 -0.01 13 14 15 A" A" A' Frequencies -- 549.6355 583.1999 600.6225 Red. masses -- 6.4133 5.5378 5.4314 Frc consts -- 1.1415 1.1097 1.1544 IR Inten -- 11.8710 0.8254 0.7939 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.23 0.13 0.00 0.09 0.04 0.08 -0.07 0.00 2 8 0.00 0.00 0.20 0.00 0.00 0.06 -0.06 0.01 0.00 3 6 -0.04 -0.23 0.13 0.00 -0.09 0.04 0.08 -0.07 0.00 4 6 -0.01 -0.19 -0.13 0.02 -0.06 -0.05 0.05 -0.04 -0.01 5 6 0.01 0.19 -0.13 -0.02 0.06 -0.05 0.05 -0.04 0.01 6 1 -0.11 -0.32 -0.33 0.01 -0.12 -0.09 0.06 -0.06 0.00 7 1 0.11 0.32 -0.33 -0.01 0.12 -0.09 0.06 -0.06 0.00 8 8 0.09 0.19 -0.09 0.02 0.05 -0.03 -0.02 0.02 -0.01 9 8 -0.09 -0.19 -0.09 -0.02 -0.05 -0.03 -0.02 0.02 0.01 10 6 -0.06 -0.01 -0.06 0.17 0.10 0.18 -0.19 -0.11 0.02 11 6 -0.04 -0.04 -0.02 0.12 0.09 0.06 -0.02 0.05 0.31 12 1 -0.12 0.05 -0.02 0.26 0.09 0.04 -0.01 -0.15 -0.19 13 1 0.02 0.03 -0.02 -0.06 -0.06 0.06 0.00 0.07 0.30 14 6 0.06 0.01 -0.06 -0.17 -0.10 0.18 -0.19 -0.11 -0.02 15 6 0.04 0.04 -0.02 -0.12 -0.09 0.06 -0.02 0.05 -0.31 16 1 0.12 -0.05 -0.02 -0.26 -0.09 0.04 -0.01 -0.15 0.19 17 1 -0.02 -0.03 -0.02 0.06 0.06 0.06 0.00 0.07 -0.30 18 6 0.06 0.06 0.09 -0.12 -0.18 -0.20 0.11 0.15 -0.03 19 1 0.07 0.05 0.05 -0.12 -0.28 -0.17 0.08 -0.11 0.03 20 1 0.12 0.08 0.10 -0.08 -0.19 -0.14 0.28 0.16 0.13 21 6 -0.06 -0.06 0.09 0.12 0.18 -0.20 0.11 0.15 0.03 22 1 -0.07 -0.05 0.05 0.12 0.28 -0.17 0.08 -0.11 -0.03 23 1 -0.12 -0.08 0.10 0.08 0.19 -0.14 0.28 0.16 -0.13 16 17 18 A' A' A" Frequencies -- 677.7919 698.3589 732.1854 Red. masses -- 7.2659 12.1306 5.8864 Frc consts -- 1.9667 3.4857 1.8593 IR Inten -- 6.6139 1.4018 5.9071 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.26 0.04 0.06 -0.06 -0.39 0.31 -0.09 -0.05 2 8 -0.18 0.13 0.00 -0.26 -0.33 0.00 0.00 0.00 -0.02 3 6 0.36 -0.26 -0.04 0.06 -0.06 0.39 -0.31 0.09 -0.05 4 6 -0.11 0.05 -0.03 0.04 0.11 0.03 0.11 -0.22 0.17 5 6 -0.11 0.05 0.03 0.04 0.11 -0.03 -0.11 0.22 0.17 6 1 -0.15 0.31 0.09 -0.13 -0.01 -0.25 0.20 -0.41 0.19 7 1 -0.15 0.31 -0.09 -0.13 -0.01 0.25 -0.20 0.41 0.19 8 8 -0.09 0.05 -0.06 0.06 0.13 0.37 0.03 -0.09 -0.10 9 8 -0.09 0.05 0.06 0.06 0.13 -0.37 -0.03 0.09 -0.10 10 6 0.05 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 11 6 -0.02 0.03 -0.11 0.00 0.00 -0.02 -0.02 0.03 0.01 12 1 0.00 0.02 0.06 0.00 0.01 0.01 -0.01 0.02 0.01 13 1 -0.18 0.21 -0.15 -0.02 0.00 -0.02 0.12 -0.15 0.05 14 6 0.05 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 15 6 -0.02 0.03 0.11 0.00 0.00 0.02 0.02 -0.03 0.01 16 1 0.00 0.02 -0.06 0.00 0.01 -0.01 0.01 -0.02 0.01 17 1 -0.18 0.21 0.15 -0.02 0.00 0.02 -0.12 0.15 0.05 18 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 19 1 0.00 -0.03 -0.04 0.00 -0.01 0.00 0.03 0.02 -0.03 20 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 21 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 22 1 0.00 -0.03 0.04 0.00 -0.01 0.00 -0.03 -0.02 -0.03 23 1 0.04 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 19 20 21 A" A' A' Frequencies -- 773.3065 800.2445 801.9032 Red. masses -- 6.3576 1.2570 1.1401 Frc consts -- 2.2400 0.4743 0.4320 IR Inten -- 2.3179 1.7701 61.6509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.25 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.07 -0.25 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.23 -0.01 0.27 -0.02 0.01 0.02 0.02 -0.01 -0.01 5 6 0.23 0.01 0.27 -0.02 0.01 -0.02 0.02 -0.01 0.01 6 1 -0.34 0.19 0.26 -0.19 0.23 -0.03 0.05 -0.07 -0.01 7 1 0.34 -0.19 0.26 -0.19 0.23 0.03 0.05 -0.07 0.01 8 8 -0.08 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.08 0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 -0.03 -0.02 0.01 -0.01 0.01 -0.06 0.01 11 6 -0.01 0.02 0.02 0.00 0.00 0.04 -0.01 0.01 0.00 12 1 0.01 -0.04 -0.03 0.08 -0.14 -0.01 -0.22 0.40 -0.06 13 1 0.12 -0.13 0.05 0.04 -0.08 0.05 -0.26 0.39 -0.08 14 6 0.02 0.00 -0.03 -0.02 0.01 0.01 0.01 -0.06 -0.01 15 6 0.01 -0.02 0.02 0.00 0.00 -0.04 -0.01 0.01 0.00 16 1 -0.01 0.04 -0.03 0.08 -0.14 0.01 -0.22 0.40 0.06 17 1 -0.12 0.13 0.05 0.04 -0.08 -0.05 -0.26 0.39 0.08 18 6 0.00 -0.02 -0.01 0.08 -0.05 0.00 0.02 -0.01 -0.01 19 1 -0.01 0.03 0.00 -0.02 0.34 0.25 -0.01 0.14 0.09 20 1 -0.06 -0.04 -0.01 -0.33 -0.11 -0.23 -0.13 -0.03 -0.08 21 6 0.00 0.02 -0.01 0.08 -0.05 0.00 0.02 -0.01 0.01 22 1 0.01 -0.03 0.00 -0.02 0.34 -0.25 -0.01 0.14 -0.09 23 1 0.06 0.04 -0.01 -0.33 -0.11 0.23 -0.13 -0.03 0.08 22 23 24 A" A' A" Frequencies -- 879.7034 895.6354 973.9155 Red. masses -- 1.5260 1.1397 1.5866 Frc consts -- 0.6958 0.5386 0.8866 IR Inten -- 1.6594 15.8160 0.1743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 3 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.01 -0.04 -0.02 0.00 0.02 0.01 -0.05 0.00 5 6 0.00 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.05 0.00 6 1 0.00 -0.01 -0.06 -0.31 0.35 -0.09 -0.31 0.30 -0.16 7 1 0.00 0.01 -0.06 -0.31 0.35 0.09 0.31 -0.30 -0.16 8 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.08 0.01 -0.05 0.04 -0.05 -0.01 0.03 0.10 0.04 11 6 -0.02 0.02 0.08 0.01 -0.02 0.02 -0.01 0.01 -0.07 12 1 0.01 -0.17 -0.01 -0.18 0.35 -0.05 0.21 -0.21 0.05 13 1 0.37 -0.45 0.18 0.19 -0.20 0.06 0.14 -0.32 -0.01 14 6 0.08 -0.01 -0.05 0.04 -0.05 0.01 -0.03 -0.10 0.04 15 6 0.02 -0.02 0.08 0.01 -0.02 -0.02 0.01 -0.01 -0.07 16 1 -0.01 0.17 -0.01 -0.18 0.35 0.05 -0.21 0.21 0.05 17 1 -0.37 0.45 0.18 0.19 -0.20 -0.06 -0.14 0.32 -0.01 18 6 0.01 -0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 19 1 0.01 0.12 -0.02 0.03 -0.06 -0.09 -0.02 -0.09 0.07 20 1 -0.19 -0.15 -0.02 0.09 0.01 0.11 0.14 0.12 0.03 21 6 -0.01 0.07 -0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 22 1 -0.01 -0.12 -0.02 0.03 -0.06 0.09 0.02 0.09 0.07 23 1 0.19 0.15 -0.02 0.09 0.01 -0.11 -0.14 -0.12 0.03 25 26 27 A' A" A" Frequencies -- 980.6201 982.8712 995.1124 Red. masses -- 1.3123 1.4278 1.9081 Frc consts -- 0.7435 0.8127 1.1133 IR Inten -- 1.7718 6.1894 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 4 6 0.03 -0.01 0.00 0.02 -0.03 0.00 0.04 -0.06 0.01 5 6 0.03 -0.01 0.00 -0.02 0.03 0.00 -0.04 0.06 0.01 6 1 -0.26 0.24 -0.18 -0.22 0.22 -0.11 -0.31 0.33 -0.15 7 1 -0.26 0.24 0.18 0.22 -0.22 -0.11 0.31 -0.33 -0.15 8 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.05 0.00 0.06 -0.11 0.02 -0.08 -0.04 -0.06 11 6 0.05 -0.06 0.04 -0.01 0.02 -0.02 0.00 0.00 0.12 12 1 0.15 -0.19 0.01 -0.26 0.49 -0.03 -0.02 -0.10 -0.08 13 1 -0.23 0.38 -0.05 0.14 -0.19 0.03 -0.14 0.27 0.06 14 6 0.00 0.05 0.00 -0.06 0.11 0.02 0.08 0.04 -0.06 15 6 0.05 -0.06 -0.04 0.01 -0.02 -0.02 0.00 0.00 0.12 16 1 0.15 -0.19 -0.01 0.26 -0.49 -0.03 0.02 0.10 -0.08 17 1 -0.23 0.38 0.05 -0.14 0.19 0.03 0.14 -0.27 0.06 18 6 -0.03 -0.01 -0.03 0.01 -0.02 0.00 -0.08 0.00 -0.04 19 1 0.03 -0.05 -0.18 0.00 0.02 0.03 -0.08 -0.24 -0.06 20 1 0.01 -0.07 0.16 -0.06 -0.04 0.01 0.14 0.11 -0.13 21 6 -0.03 -0.01 0.03 -0.01 0.02 0.00 0.08 0.00 -0.04 22 1 0.03 -0.05 0.18 0.00 -0.02 0.03 0.08 0.24 -0.06 23 1 0.01 -0.07 -0.16 0.06 0.04 0.01 -0.14 -0.11 -0.13 28 29 30 A' A" A" Frequencies -- 1058.7458 1060.3435 1071.2691 Red. masses -- 2.1767 1.6501 1.9882 Frc consts -- 1.4376 1.0931 1.3443 IR Inten -- 1.7685 2.2622 7.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.05 0.03 -0.03 2 8 -0.01 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.17 3 6 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.05 -0.03 -0.03 4 6 0.05 0.03 -0.01 0.01 -0.04 0.02 0.09 0.06 -0.03 5 6 0.05 0.03 0.01 -0.01 0.04 0.02 -0.09 -0.06 -0.03 6 1 -0.11 0.05 -0.20 -0.22 0.06 -0.19 0.08 0.56 0.30 7 1 -0.11 0.05 0.20 0.22 -0.06 -0.19 -0.08 -0.56 0.30 8 8 -0.01 -0.01 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.06 9 8 -0.01 -0.01 0.03 0.00 0.00 0.02 0.00 0.01 -0.06 10 6 -0.02 -0.01 0.02 0.04 0.05 0.00 0.00 0.02 0.00 11 6 -0.02 -0.07 -0.07 0.04 -0.04 0.04 0.02 -0.04 -0.01 12 1 -0.08 -0.09 0.16 0.18 0.03 -0.20 0.02 -0.03 0.02 13 1 -0.45 -0.25 -0.09 -0.08 0.22 -0.01 -0.04 0.04 -0.03 14 6 -0.02 -0.01 -0.02 -0.04 -0.05 0.00 0.00 -0.02 0.00 15 6 -0.02 -0.07 0.07 -0.04 0.04 0.04 -0.02 0.04 -0.01 16 1 -0.08 -0.09 -0.16 -0.18 -0.03 -0.20 -0.02 0.03 0.02 17 1 -0.45 -0.25 0.09 0.08 -0.22 -0.01 0.04 -0.04 -0.03 18 6 0.07 0.10 0.14 0.12 -0.01 -0.01 0.04 -0.03 0.00 19 1 0.04 0.08 0.18 0.16 0.40 -0.13 0.02 0.10 0.04 20 1 0.08 0.08 0.17 -0.20 -0.11 -0.07 -0.15 -0.09 0.01 21 6 0.07 0.10 -0.14 -0.12 0.01 -0.01 -0.04 0.03 0.00 22 1 0.04 0.08 -0.18 -0.16 -0.40 -0.13 -0.02 -0.10 0.04 23 1 0.08 0.08 -0.17 0.20 0.11 -0.07 0.15 0.09 0.01 31 32 33 A' A' A" Frequencies -- 1094.0819 1099.5439 1099.7235 Red. masses -- 1.5931 2.3446 1.7799 Frc consts -- 1.1236 1.6701 1.2683 IR Inten -- 5.1887 7.7871 13.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.03 0.00 -0.04 0.00 0.00 0.01 2 8 0.02 0.03 0.00 0.10 0.16 0.00 0.00 0.00 -0.06 3 6 0.01 0.03 0.02 0.03 0.00 0.04 0.00 0.00 0.01 4 6 -0.06 -0.10 0.02 -0.10 -0.12 -0.01 0.01 -0.04 0.02 5 6 -0.06 -0.10 -0.02 -0.10 -0.12 0.01 -0.01 0.04 0.02 6 1 0.16 0.27 0.55 -0.28 -0.42 -0.42 -0.14 0.01 -0.12 7 1 0.16 0.27 -0.55 -0.28 -0.42 0.42 0.14 -0.01 -0.12 8 8 0.02 0.02 0.05 0.02 0.04 0.07 0.00 0.00 0.02 9 8 0.02 0.02 -0.05 0.02 0.04 -0.07 0.00 0.00 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 11 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 -0.10 -0.08 12 1 -0.01 -0.02 0.03 -0.01 0.00 0.01 -0.19 -0.14 0.34 13 1 -0.16 0.03 -0.03 -0.05 -0.03 0.00 -0.16 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.10 -0.08 16 1 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.19 0.14 0.34 17 1 -0.16 0.03 0.03 -0.05 -0.03 0.00 0.16 -0.05 -0.11 18 6 0.02 0.03 0.03 0.01 0.01 0.02 -0.02 -0.10 0.01 19 1 0.05 0.06 -0.05 -0.01 -0.01 0.03 -0.10 -0.08 0.25 20 1 -0.01 -0.05 0.19 -0.03 -0.01 0.03 -0.22 -0.23 0.18 21 6 0.02 0.03 -0.03 0.01 0.01 -0.02 0.02 0.10 0.01 22 1 0.05 0.06 0.05 -0.01 -0.01 -0.03 0.10 0.08 0.25 23 1 -0.01 -0.05 -0.19 -0.03 -0.01 -0.03 0.22 0.23 0.18 34 35 36 A' A" A' Frequencies -- 1165.4012 1170.7169 1181.9880 Red. masses -- 1.2125 1.1504 1.2216 Frc consts -- 0.9703 0.9289 1.0055 IR Inten -- 1.6711 1.5735 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 6 1 0.03 -0.12 -0.06 0.01 -0.03 0.00 0.04 -0.06 0.00 7 1 0.03 -0.12 0.06 -0.01 0.03 0.00 0.04 -0.06 0.00 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.02 -0.03 0.00 0.00 0.01 0.04 0.01 0.02 11 6 -0.02 0.01 -0.04 0.00 0.02 0.00 -0.01 0.05 0.04 12 1 -0.05 -0.03 -0.01 -0.02 -0.01 0.05 0.25 0.13 -0.38 13 1 0.19 0.05 -0.03 0.12 0.09 0.00 -0.34 -0.28 0.05 14 6 -0.04 -0.02 0.03 0.00 0.00 0.01 0.04 0.01 -0.02 15 6 -0.02 0.01 0.04 0.00 -0.02 0.00 -0.01 0.05 -0.04 16 1 -0.05 -0.03 0.01 0.02 0.01 0.05 0.25 0.13 0.38 17 1 0.19 0.05 0.03 -0.12 -0.09 0.00 -0.34 -0.28 -0.05 18 6 0.05 0.00 0.00 0.07 -0.04 0.00 -0.02 -0.04 0.02 19 1 0.19 0.26 -0.35 -0.09 -0.05 0.41 0.03 0.00 -0.11 20 1 -0.16 -0.22 0.36 0.07 0.16 -0.51 -0.11 -0.12 0.14 21 6 0.05 0.00 0.00 -0.07 0.04 0.00 -0.02 -0.04 -0.02 22 1 0.19 0.26 0.35 0.09 0.05 0.41 0.03 0.00 0.11 23 1 -0.16 -0.22 -0.36 -0.07 -0.16 -0.51 -0.11 -0.12 -0.14 37 38 39 A' A" A" Frequencies -- 1201.5455 1204.0730 1208.9952 Red. masses -- 1.4152 1.1427 3.1183 Frc consts -- 1.2038 0.9761 2.6855 IR Inten -- 1.1180 31.1932 235.9800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.10 -0.12 -0.14 2 8 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 3 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.10 0.12 -0.14 4 6 0.00 0.02 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.05 5 6 0.00 0.02 -0.01 0.00 0.01 0.01 0.02 0.01 0.05 6 1 0.04 -0.07 0.01 -0.06 -0.04 -0.08 -0.16 -0.33 -0.33 7 1 0.04 -0.07 -0.01 0.06 0.04 -0.08 0.16 0.33 -0.33 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 10 6 0.07 0.02 0.05 0.00 0.01 0.02 0.00 0.00 -0.01 11 6 -0.02 0.03 0.08 0.02 0.01 -0.01 0.00 -0.02 0.00 12 1 -0.24 -0.04 0.56 -0.15 -0.06 0.30 0.07 0.02 -0.14 13 1 -0.15 -0.14 0.09 0.46 0.33 -0.01 -0.30 -0.18 0.00 14 6 0.07 0.02 -0.05 0.00 -0.01 0.02 0.00 0.00 -0.01 15 6 -0.02 0.03 -0.08 -0.02 -0.01 -0.01 0.00 0.02 0.00 16 1 -0.24 -0.04 -0.56 0.15 0.06 0.30 -0.07 -0.02 -0.14 17 1 -0.15 -0.14 -0.09 -0.46 -0.33 -0.01 0.30 0.18 0.00 18 6 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 0.01 19 1 0.01 -0.02 -0.08 0.06 0.06 -0.21 -0.04 -0.02 0.13 20 1 -0.13 -0.13 0.11 0.00 0.01 0.01 -0.01 -0.03 0.04 21 6 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 0.02 0.01 22 1 0.01 -0.02 0.08 -0.06 -0.06 -0.21 0.04 0.02 0.13 23 1 -0.13 -0.13 -0.11 0.00 -0.01 0.01 0.01 0.03 0.04 40 41 42 A' A" A" Frequencies -- 1240.3809 1306.5399 1335.6440 Red. masses -- 1.1165 2.8480 1.3216 Frc consts -- 1.0121 2.8644 1.3891 IR Inten -- 2.7029 11.0172 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.08 0.04 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.08 0.04 0.00 -0.01 0.00 4 6 0.00 0.02 0.01 0.16 0.19 0.08 0.01 0.01 0.01 5 6 0.00 0.02 -0.01 -0.16 -0.19 0.08 -0.01 -0.01 0.01 6 1 0.02 -0.03 0.00 -0.17 -0.23 -0.56 -0.01 -0.03 -0.04 7 1 0.02 -0.03 0.00 0.17 0.23 -0.56 0.01 0.03 -0.04 8 8 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.02 -0.05 0.00 0.00 0.00 10 6 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.01 0.06 11 6 -0.01 0.00 0.02 0.00 0.02 0.00 -0.06 -0.05 -0.02 12 1 0.03 0.02 -0.04 -0.05 -0.01 0.08 0.22 0.07 -0.39 13 1 0.20 0.17 0.01 -0.02 -0.05 0.01 0.30 0.21 -0.02 14 6 0.02 0.01 0.01 -0.01 0.00 -0.01 0.04 0.01 0.06 15 6 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.06 0.05 -0.02 16 1 0.03 0.02 0.04 0.05 0.01 0.08 -0.22 -0.07 -0.39 17 1 0.20 0.17 -0.01 0.02 0.05 0.01 -0.30 -0.21 -0.02 18 6 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.01 -0.04 19 1 -0.14 -0.25 0.39 0.01 0.02 -0.01 -0.10 -0.15 0.22 20 1 -0.16 -0.19 0.35 0.05 0.04 -0.03 -0.07 -0.11 0.21 21 6 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 22 1 -0.14 -0.25 -0.39 -0.01 -0.02 -0.01 0.10 0.15 0.22 23 1 -0.16 -0.19 -0.35 -0.05 -0.04 -0.03 0.07 0.11 0.21 43 44 45 A" A' A' Frequencies -- 1391.4053 1391.5560 1403.8046 Red. masses -- 1.1131 8.0473 1.4412 Frc consts -- 1.2697 9.1813 1.6733 IR Inten -- 2.6274 207.5885 10.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.24 0.34 0.22 -0.01 -0.02 -0.01 2 8 0.00 0.00 0.00 -0.19 -0.28 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.24 0.34 -0.22 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 -0.08 -0.12 -0.02 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 -0.12 0.02 0.01 0.00 0.00 6 1 0.00 0.03 0.02 -0.18 -0.23 -0.24 0.00 0.04 0.02 7 1 0.00 -0.03 0.02 -0.18 -0.23 0.24 0.00 0.04 -0.02 8 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 11 6 0.01 0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.04 12 1 -0.03 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.04 13 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 -0.10 -0.10 -0.04 14 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 15 6 -0.01 -0.01 0.02 0.01 0.00 0.01 0.00 -0.02 0.04 16 1 0.03 0.01 0.04 -0.01 0.00 0.01 0.00 -0.01 0.04 17 1 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.10 -0.10 0.04 18 6 -0.02 -0.03 -0.05 0.01 0.02 0.00 0.06 0.08 -0.08 19 1 -0.08 0.44 0.24 0.02 -0.15 -0.06 0.03 -0.48 -0.11 20 1 0.41 0.07 0.25 -0.14 -0.02 -0.08 -0.42 -0.11 -0.17 21 6 0.02 0.03 -0.05 0.01 0.02 0.00 0.06 0.08 0.08 22 1 0.08 -0.44 0.24 0.02 -0.15 0.06 0.03 -0.48 0.11 23 1 -0.41 -0.07 0.25 -0.14 -0.02 0.08 -0.42 -0.11 0.17 46 47 48 A' A" A' Frequencies -- 1408.1816 1441.3541 1480.0341 Red. masses -- 2.0860 2.3168 5.6595 Frc consts -- 2.4372 2.8359 7.3042 IR Inten -- 1.5638 3.1185 98.2265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.03 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.09 0.37 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.09 -0.37 6 1 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 -0.43 0.07 7 1 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.43 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.00 0.00 0.01 0.04 0.01 -0.05 0.08 0.04 -0.14 11 6 0.01 0.02 0.05 0.04 0.07 0.08 -0.07 -0.15 0.06 12 1 -0.03 0.00 0.07 -0.13 -0.03 0.24 0.01 0.05 -0.06 13 1 0.15 0.18 0.04 -0.06 -0.01 0.07 -0.11 0.12 0.01 14 6 0.00 0.00 -0.01 -0.04 -0.01 -0.05 0.08 0.04 0.14 15 6 0.01 0.02 -0.05 -0.04 -0.07 0.08 -0.07 -0.15 -0.06 16 1 -0.03 0.00 -0.07 0.13 0.03 0.24 0.01 0.05 0.06 17 1 0.15 0.18 -0.04 0.06 0.01 0.07 -0.11 0.12 -0.01 18 6 -0.02 -0.03 0.21 0.11 0.14 -0.11 0.02 0.05 0.00 19 1 0.16 -0.21 -0.37 -0.10 -0.26 0.35 0.05 0.08 -0.10 20 1 -0.25 0.05 -0.34 -0.19 -0.17 0.30 0.09 0.13 -0.16 21 6 -0.02 -0.03 -0.21 -0.11 -0.14 -0.11 0.02 0.05 0.00 22 1 0.16 -0.21 0.37 0.10 0.26 0.35 0.05 0.08 0.10 23 1 -0.25 0.05 0.34 0.19 0.17 0.30 0.09 0.13 0.16 49 50 51 A' A' A" Frequencies -- 1544.8912 1672.4527 1695.4193 Red. masses -- 4.5381 9.5420 8.4339 Frc consts -- 6.3815 15.7252 14.2834 IR Inten -- 2.7952 13.5377 18.2464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.06 0.03 -0.01 0.33 0.00 -0.02 0.01 5 6 0.00 0.01 -0.06 0.03 -0.01 -0.33 0.00 0.02 0.01 6 1 -0.04 -0.01 0.01 -0.21 -0.04 0.05 -0.04 0.05 -0.01 7 1 -0.04 -0.01 -0.01 -0.21 -0.04 -0.05 0.04 -0.05 -0.01 8 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.11 -0.05 -0.24 -0.17 -0.07 0.43 -0.31 -0.14 0.19 11 6 0.23 0.15 -0.01 0.17 0.12 -0.13 0.34 0.21 -0.13 12 1 -0.32 -0.13 0.15 0.06 -0.02 0.02 0.00 -0.04 -0.30 13 1 -0.34 -0.19 -0.05 0.12 0.04 -0.10 -0.08 -0.11 -0.15 14 6 -0.11 -0.05 0.24 -0.17 -0.07 -0.43 0.31 0.14 0.19 15 6 0.23 0.15 0.01 0.17 0.12 0.13 -0.34 -0.21 -0.13 16 1 -0.32 -0.13 -0.15 0.06 -0.02 -0.02 0.00 0.04 -0.30 17 1 -0.34 -0.19 0.05 0.12 0.04 0.10 0.08 0.11 -0.15 18 6 -0.06 -0.06 0.03 -0.01 -0.03 -0.01 0.06 0.07 -0.01 19 1 -0.07 -0.10 0.13 -0.03 -0.10 0.08 0.04 0.14 -0.05 20 1 -0.01 -0.05 0.09 -0.06 -0.07 0.09 0.04 0.03 -0.01 21 6 -0.06 -0.06 -0.03 -0.01 -0.03 0.01 -0.06 -0.07 -0.01 22 1 -0.07 -0.10 -0.13 -0.03 -0.10 -0.08 -0.04 -0.14 -0.05 23 1 -0.01 -0.05 -0.09 -0.06 -0.07 -0.09 -0.04 -0.03 -0.01 52 53 54 A" A' A" Frequencies -- 2099.3502 2175.7861 2985.5622 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9184 5.7043 IR Inten -- 616.7058 199.8744 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.27 0.49 -0.15 -0.24 0.53 0.00 0.00 0.00 2 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.17 0.27 0.49 -0.15 -0.24 -0.53 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.04 0.06 -0.01 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.04 0.06 0.01 0.00 0.00 0.00 6 1 0.03 0.00 0.02 0.03 0.02 -0.07 0.00 0.00 0.00 7 1 -0.03 0.00 0.02 0.03 0.02 0.07 0.00 0.00 0.00 8 8 -0.10 -0.15 -0.34 0.09 0.14 0.31 0.00 0.00 0.00 9 8 0.10 0.15 -0.34 0.09 0.14 -0.31 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.15 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.20 -0.50 -0.19 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.15 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.20 0.50 -0.19 55 56 57 A' A' A" Frequencies -- 3008.0778 3078.4124 3079.3027 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8570 5.8772 IR Inten -- 11.2960 6.3350 2.0285 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.05 -0.04 0.00 -0.03 -0.02 -0.02 0.03 0.02 0.03 19 1 -0.36 0.00 -0.14 0.55 -0.04 0.19 -0.53 0.04 -0.18 20 1 -0.21 0.51 0.20 -0.17 0.34 0.12 0.18 -0.36 -0.13 21 6 0.05 -0.04 0.00 -0.03 -0.02 0.02 -0.03 -0.02 0.03 22 1 -0.36 0.00 0.14 0.55 -0.04 -0.19 0.53 -0.04 -0.18 23 1 -0.21 0.51 -0.20 -0.17 0.34 -0.12 -0.18 0.36 -0.13 58 59 60 A" A' A" Frequencies -- 3164.4924 3165.4586 3179.5259 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4201 IR Inten -- 49.6400 10.5081 46.0669 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 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 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 0.01 0.01 0.00 0.04 0.02 0.03 11 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 0.01 12 1 -0.12 -0.07 -0.08 -0.14 -0.08 -0.10 -0.51 -0.31 -0.35 13 1 -0.07 0.10 0.68 -0.07 0.10 0.67 0.02 -0.02 -0.16 14 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.04 -0.02 0.03 15 6 -0.01 0.01 -0.05 0.01 -0.01 0.05 0.00 0.00 0.01 16 1 0.12 0.07 -0.08 -0.14 -0.08 0.10 0.51 0.31 -0.35 17 1 0.07 -0.10 0.68 -0.07 0.10 -0.67 -0.02 0.02 -0.16 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3189.8944 3220.3356 3227.1499 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6024 6.6725 IR Inten -- 73.8343 52.7675 86.3248 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.02 0.04 -0.04 -0.02 0.04 5 6 0.00 0.00 0.00 0.04 0.02 0.04 -0.04 -0.02 -0.04 6 1 0.02 0.01 -0.02 0.50 0.27 -0.42 0.50 0.27 -0.42 7 1 0.02 0.01 0.02 -0.50 -0.27 -0.42 0.50 0.27 0.42 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.50 0.30 0.34 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 -0.02 0.03 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 14 6 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.50 0.30 -0.34 0.00 0.00 0.00 -0.02 -0.01 0.01 17 1 -0.02 0.03 -0.18 0.00 0.00 -0.02 0.00 0.00 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.873362103.211972772.33562 X -0.01762 0.00000 0.99984 Y 0.99984 0.00000 0.01762 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85809 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485707.9 (Joules/Mol) 116.08697 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.75 163.53 239.34 270.50 (Kelvin) 318.85 347.34 489.52 564.42 643.62 708.47 790.80 839.09 864.16 975.19 1004.78 1053.45 1112.61 1151.37 1153.76 1265.70 1288.62 1401.25 1410.89 1414.13 1431.74 1523.30 1525.60 1541.32 1574.14 1582.00 1582.25 1676.75 1684.40 1700.61 1728.75 1732.39 1739.47 1784.63 1879.82 1921.69 2001.92 2002.14 2019.76 2026.06 2073.78 2129.44 2222.75 2406.28 2439.33 3020.49 3130.47 4295.55 4327.95 4429.14 4430.42 4552.99 4554.38 4574.62 4589.54 4633.34 4643.14 Zero-point correction= 0.184996 (Hartree/Particle) Thermal correction to Energy= 0.195186 Thermal correction to Enthalpy= 0.196130 Thermal correction to Gibbs Free Energy= 0.148852 Sum of electronic and zero-point Energies= 0.133492 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.448 99.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.486 27.564 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.806 1.367 0.804 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 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341243D-68 -68.466936 -157.650946 Total V=0 0.421994D+17 16.625306 38.281182 Vib (Bot) 0.352883D-82 -82.452369 -189.853596 Vib (Bot) 1 0.330666D+01 0.519390 1.195939 Vib (Bot) 2 0.183247D+01 0.263037 0.605664 Vib (Bot) 3 0.180060D+01 0.255417 0.588119 Vib (Bot) 4 0.121288D+01 0.083819 0.192999 Vib (Bot) 5 0.106532D+01 0.027479 0.063273 Vib (Bot) 6 0.891953D+00 -0.049658 -0.114342 Vib (Bot) 7 0.811695D+00 -0.090607 -0.208630 Vib (Bot) 8 0.545673D+00 -0.263068 -0.605735 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783299 Vib (Bot) 10 0.384179D+00 -0.415466 -0.956645 Vib (Bot) 11 0.336012D+00 -0.473645 -1.090608 Vib (Bot) 12 0.285621D+00 -0.544210 -1.253089 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248449D+00 -0.604762 -1.392517 Vib (V=0) 0.436388D+03 2.639873 6.078531 Vib (V=0) 1 0.384425D+01 0.584811 1.346578 Vib (V=0) 2 0.239946D+01 0.380113 0.875243 Vib (V=0) 3 0.236873D+01 0.374516 0.862354 Vib (V=0) 4 0.181190D+01 0.258134 0.594376 Vib (V=0) 5 0.167682D+01 0.224486 0.516898 Vib (V=0) 6 0.152254D+01 0.182568 0.420378 Vib (V=0) 7 0.145334D+01 0.162366 0.373861 Vib (V=0) 8 0.124011D+01 0.093459 0.215198 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113055D+01 0.053290 0.122705 Vib (V=0) 11 0.110242D+01 0.042345 0.097503 Vib (V=0) 12 0.107583D+01 0.031743 0.073092 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105833D+01 0.024619 0.056688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015667 0.000002548 0.000031992 2 8 0.000008835 -0.000014774 0.000000000 3 6 -0.000015667 0.000002548 -0.000031992 4 6 -0.000033731 0.000013207 -0.000048769 5 6 -0.000033731 0.000013207 0.000048769 6 1 -0.000017609 0.000041552 -0.000020539 7 1 -0.000017609 0.000041552 0.000020539 8 8 -0.000000313 0.000002956 -0.000004924 9 8 -0.000000313 0.000002956 0.000004924 10 6 -0.000041301 -0.000051662 0.000101185 11 6 0.000107744 0.000001678 -0.000034434 12 1 -0.000002499 0.000000857 0.000003984 13 1 -0.000009216 0.000018597 -0.000006156 14 6 -0.000041301 -0.000051662 -0.000101185 15 6 0.000107744 0.000001678 0.000034434 16 1 -0.000002499 0.000000857 -0.000003984 17 1 -0.000009216 0.000018597 0.000006156 18 6 0.000001237 -0.000015107 0.000012078 19 1 0.000000019 -0.000006859 -0.000014090 20 1 0.000006919 -0.000000379 0.000009756 21 6 0.000001237 -0.000015107 -0.000012078 22 1 0.000000019 -0.000006859 0.000014090 23 1 0.000006919 -0.000000379 -0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107744 RMS 0.000032425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073528 RMS 0.000014088 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 --- -0.06205 0.00091 0.00263 0.00656 0.00733 Eigenvalues --- 0.00816 0.00982 0.01139 0.01259 0.01489 Eigenvalues --- 0.01609 0.01775 0.02126 0.02239 0.02267 Eigenvalues --- 0.02536 0.02647 0.03222 0.03340 0.03473 Eigenvalues --- 0.03497 0.03685 0.03720 0.03777 0.04420 Eigenvalues --- 0.04543 0.04909 0.05734 0.05813 0.06193 Eigenvalues --- 0.06452 0.08529 0.10443 0.11020 0.11158 Eigenvalues --- 0.11941 0.13639 0.15132 0.16519 0.23260 Eigenvalues --- 0.28658 0.29068 0.29124 0.29640 0.32784 Eigenvalues --- 0.32844 0.34148 0.34418 0.35234 0.35553 Eigenvalues --- 0.35651 0.36190 0.36857 0.37178 0.38933 Eigenvalues --- 0.39812 0.41077 0.49396 0.53195 0.59898 Eigenvalues --- 0.66829 1.17463 1.18319 Eigenvectors required to have negative eigenvalues: R11 R9 R7 R16 R14 1 0.54657 0.54657 -0.13872 0.12431 -0.12309 R19 D18 D20 D73 D57 1 -0.12309 0.12201 -0.12201 -0.11792 0.11792 Angle between quadratic step and forces= 71.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035605 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 0.00003 0.00000 0.00004 0.00004 2.66255 R2 2.81423 0.00001 0.00000 0.00000 0.00000 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66251 0.00003 0.00000 0.00004 0.00004 2.66255 R5 2.81423 0.00001 0.00000 0.00000 0.00000 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66164 0.00006 0.00000 0.00002 0.00002 2.66166 R8 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R9 4.08629 -0.00006 0.00000 0.00003 0.00003 4.08632 R10 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R11 4.08629 -0.00006 0.00000 0.00003 0.00003 4.08632 R12 4.22007 -0.00002 0.00000 -0.00233 -0.00233 4.21775 R13 4.22007 -0.00002 0.00000 -0.00233 -0.00233 4.21775 R14 2.63245 0.00007 0.00000 0.00004 0.00004 2.63249 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.64047 -0.00006 0.00000 -0.00007 -0.00007 2.64040 R17 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R18 2.81674 0.00000 0.00000 -0.00004 -0.00004 2.81670 R19 2.63245 0.00007 0.00000 0.00004 0.00004 2.63249 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R22 2.81674 0.00000 0.00000 -0.00004 -0.00004 2.81670 R23 2.12107 -0.00001 0.00000 0.00002 0.00002 2.12108 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.87799 0.00002 0.00000 -0.00001 -0.00001 2.87799 R26 2.12107 -0.00001 0.00000 0.00002 0.00002 2.12108 R27 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A2 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A3 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A4 1.88430 0.00002 0.00000 0.00004 0.00004 1.88433 A5 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A6 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A7 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A8 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A9 2.10319 0.00000 0.00000 0.00010 0.00010 2.10329 A10 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A11 2.20149 0.00000 0.00000 0.00021 0.00021 2.20170 A12 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A13 1.54757 -0.00001 0.00000 -0.00086 -0.00086 1.54671 A14 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A15 2.10319 0.00000 0.00000 0.00010 0.00010 2.10329 A16 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A17 2.20149 0.00000 0.00000 0.00021 0.00021 2.20170 A18 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A19 1.54757 -0.00001 0.00000 -0.00086 -0.00086 1.54671 A20 1.82476 0.00000 0.00000 0.00076 0.00076 1.82552 A21 1.82476 0.00000 0.00000 0.00076 0.00076 1.82552 A22 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A23 2.06317 0.00000 0.00000 0.00009 0.00009 2.06326 A24 2.10016 -0.00001 0.00000 -0.00004 -0.00004 2.10013 A25 1.68910 -0.00002 0.00000 -0.00049 -0.00049 1.68861 A26 1.71052 0.00001 0.00000 0.00058 0.00058 1.71110 A27 1.65538 0.00001 0.00000 -0.00018 -0.00018 1.65520 A28 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A29 2.09283 0.00000 0.00000 0.00019 0.00019 2.09302 A30 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A31 2.06317 0.00000 0.00000 0.00009 0.00009 2.06326 A32 2.10016 -0.00001 0.00000 -0.00004 -0.00004 2.10013 A33 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A34 1.68910 -0.00002 0.00000 -0.00049 -0.00049 1.68861 A35 1.71052 0.00001 0.00000 0.00058 0.00058 1.71110 A36 1.65538 0.00001 0.00000 -0.00018 -0.00018 1.65520 A37 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A38 2.09283 0.00000 0.00000 0.00019 0.00019 2.09302 A39 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A40 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A41 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A42 1.98191 0.00000 0.00000 0.00008 0.00008 1.98199 A43 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A44 1.91909 0.00000 0.00000 -0.00019 -0.00019 1.91890 A45 1.90364 0.00000 0.00000 0.00013 0.00013 1.90377 A46 1.74421 -0.00001 0.00000 0.00007 0.00007 1.74428 A47 1.98191 0.00000 0.00000 0.00008 0.00008 1.98199 A48 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A49 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A50 1.91909 0.00000 0.00000 -0.00019 -0.00019 1.91890 A51 1.90364 0.00000 0.00000 0.00013 0.00013 1.90377 A52 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A53 1.74421 -0.00001 0.00000 0.00007 0.00007 1.74428 D1 0.00958 -0.00001 0.00000 -0.00037 -0.00037 0.00921 D2 -3.12399 0.00000 0.00000 -0.00036 -0.00036 -3.12435 D3 -0.00589 0.00000 0.00000 0.00023 0.00023 -0.00566 D4 -2.68689 0.00000 0.00000 -0.00047 -0.00047 -2.68735 D5 1.94883 0.00001 0.00000 0.00038 0.00038 1.94921 D6 3.12557 0.00000 0.00000 0.00021 0.00021 3.12577 D7 0.44457 -0.00001 0.00000 -0.00049 -0.00049 0.44409 D8 -1.20290 0.00000 0.00000 0.00036 0.00036 -1.20254 D9 -0.00958 0.00001 0.00000 0.00037 0.00037 -0.00921 D10 3.12399 0.00000 0.00000 0.00036 0.00036 3.12435 D11 0.00589 0.00000 0.00000 -0.00023 -0.00023 0.00566 D12 2.68689 0.00000 0.00000 0.00047 0.00047 2.68735 D13 -1.94883 -0.00001 0.00000 -0.00038 -0.00038 -1.94921 D14 -3.12557 0.00000 0.00000 -0.00021 -0.00021 -3.12577 D15 -0.44457 0.00001 0.00000 0.00049 0.00049 -0.44409 D16 1.20290 0.00000 0.00000 -0.00036 -0.00036 1.20254 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64755 0.00001 0.00000 0.00070 0.00070 2.64825 D19 -1.86236 0.00000 0.00000 -0.00030 -0.00030 -1.86265 D20 -2.64755 -0.00001 0.00000 -0.00070 -0.00070 -2.64825 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.77328 -0.00001 0.00000 -0.00100 -0.00100 1.77228 D23 1.86236 0.00000 0.00000 0.00030 0.00030 1.86265 D24 -1.77328 0.00001 0.00000 0.00100 0.00100 -1.77228 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.43657 0.00000 0.00000 0.00030 0.00030 2.43687 D27 -1.25929 0.00001 0.00000 0.00107 0.00107 -1.25822 D28 0.67657 0.00001 0.00000 0.00052 0.00052 0.67708 D29 0.94296 0.00000 0.00000 0.00002 0.00002 0.94299 D30 -1.18032 0.00000 0.00000 0.00005 0.00005 -1.18027 D31 3.05364 0.00000 0.00000 0.00010 0.00010 3.05374 D32 -1.00392 0.00000 0.00000 -0.00011 -0.00011 -1.00402 D33 -3.12720 0.00000 0.00000 -0.00008 -0.00008 -3.12728 D34 1.10676 -0.00001 0.00000 -0.00003 -0.00003 1.10674 D35 3.05066 0.00000 0.00000 -0.00002 -0.00002 3.05064 D36 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D37 -1.12185 0.00000 0.00000 0.00006 0.00006 -1.12178 D38 -2.43657 0.00000 0.00000 -0.00030 -0.00030 -2.43687 D39 1.25929 -0.00001 0.00000 -0.00107 -0.00107 1.25822 D40 -0.67657 -0.00001 0.00000 -0.00052 -0.00052 -0.67708 D41 -0.94296 0.00000 0.00000 -0.00002 -0.00002 -0.94299 D42 1.18032 0.00000 0.00000 -0.00005 -0.00005 1.18027 D43 -3.05364 0.00000 0.00000 -0.00010 -0.00010 -3.05374 D44 1.00392 0.00000 0.00000 0.00011 0.00011 1.00402 D45 3.12720 0.00000 0.00000 0.00008 0.00008 3.12728 D46 -1.10676 0.00001 0.00000 0.00003 0.00003 -1.10674 D47 -3.05066 0.00000 0.00000 0.00002 0.00002 -3.05064 D48 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D49 1.12185 0.00000 0.00000 -0.00006 -0.00006 1.12178 D50 -0.35056 0.00000 0.00000 -0.00082 -0.00082 -0.35138 D51 0.35056 0.00000 0.00000 0.00082 0.00082 0.35138 D52 -1.82221 0.00000 0.00000 0.00005 0.00005 -1.82216 D53 -0.01886 0.00000 0.00000 0.00042 0.00042 -0.01845 D54 2.72287 0.00000 0.00000 0.00051 0.00051 2.72339 D55 1.14963 0.00001 0.00000 0.00023 0.00023 1.14986 D56 2.95298 0.00001 0.00000 0.00060 0.00060 2.95357 D57 -0.58847 0.00001 0.00000 0.00070 0.00070 -0.58778 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.97255 -0.00001 0.00000 -0.00018 -0.00018 -2.97273 D60 2.97255 0.00001 0.00000 0.00018 0.00018 2.97273 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.19443 0.00001 0.00000 -0.00002 -0.00002 -1.19446 D63 0.96571 0.00001 0.00000 -0.00023 -0.00023 0.96548 D64 2.98195 0.00001 0.00000 -0.00027 -0.00027 2.98168 D65 0.56287 -0.00001 0.00000 -0.00067 -0.00067 0.56220 D66 2.72302 -0.00001 0.00000 -0.00088 -0.00088 2.72214 D67 -1.54393 -0.00001 0.00000 -0.00092 -0.00092 -1.54484 D68 -2.96424 -0.00001 0.00000 -0.00056 -0.00056 -2.96480 D69 -0.80409 0.00000 0.00000 -0.00077 -0.00077 -0.80486 D70 1.21215 -0.00001 0.00000 -0.00081 -0.00081 1.21134 D71 -1.14963 -0.00001 0.00000 -0.00023 -0.00023 -1.14986 D72 -2.95298 -0.00001 0.00000 -0.00060 -0.00060 -2.95357 D73 0.58847 -0.00001 0.00000 -0.00070 -0.00070 0.58778 D74 1.82221 0.00000 0.00000 -0.00005 -0.00005 1.82216 D75 0.01886 0.00000 0.00000 -0.00042 -0.00042 0.01845 D76 -2.72287 0.00000 0.00000 -0.00051 -0.00051 -2.72339 D77 -0.96571 -0.00001 0.00000 0.00023 0.00023 -0.96548 D78 -2.98195 -0.00001 0.00000 0.00027 0.00027 -2.98168 D79 1.19443 -0.00001 0.00000 0.00002 0.00002 1.19446 D80 -2.72302 0.00001 0.00000 0.00088 0.00088 -2.72214 D81 1.54393 0.00001 0.00000 0.00092 0.00092 1.54484 D82 -0.56287 0.00001 0.00000 0.00067 0.00067 -0.56220 D83 0.80409 0.00000 0.00000 0.00077 0.00077 0.80486 D84 -1.21215 0.00001 0.00000 0.00081 0.00081 -1.21134 D85 2.96424 0.00001 0.00000 0.00056 0.00056 2.96480 D86 0.59028 -0.00001 0.00000 -0.00031 -0.00031 0.58997 D87 2.61763 -0.00001 0.00000 -0.00029 -0.00029 2.61735 D88 -1.60595 -0.00001 0.00000 -0.00026 -0.00026 -1.60620 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -2.16137 0.00000 0.00000 0.00012 0.00012 -2.16125 D91 2.09083 0.00000 0.00000 0.00020 0.00020 2.09103 D92 2.16137 0.00000 0.00000 -0.00012 -0.00012 2.16125 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.03099 0.00000 0.00000 0.00008 0.00008 -2.03091 D95 -2.09083 0.00000 0.00000 -0.00020 -0.00020 -2.09103 D96 2.03099 0.00000 0.00000 -0.00008 -0.00008 2.03091 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.59028 0.00001 0.00000 0.00031 0.00031 -0.58997 D99 1.60595 0.00001 0.00000 0.00026 0.00026 1.60620 D100 -2.61763 0.00001 0.00000 0.00029 0.00029 -2.61735 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.805874D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1624 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1624 -DE/DX = -0.0001 ! ! R12 R(6,22) 2.2332 -DE/DX = 0.0 ! ! R13 R(7,19) 2.2332 -DE/DX = 0.0 ! ! R14 R(10,11) 1.393 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.1006 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3973 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.1024 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4906 -DE/DX = 0.0 ! ! R19 R(14,15) 1.393 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.1006 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1024 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4906 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1224 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(18,21) 1.523 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0198 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2168 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7612 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9623 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0198 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2168 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7612 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9975 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5038 -DE/DX = 0.0 ! ! A10 A(3,4,11) 100.0085 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.1362 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.5745 -DE/DX = 0.0 ! ! A13 A(6,4,11) 88.6691 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9975 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.5038 -DE/DX = 0.0 ! ! A16 A(1,5,15) 100.0085 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.1362 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.5745 -DE/DX = 0.0 ! ! A19 A(7,5,15) 88.6691 -DE/DX = 0.0 ! ! A20 A(4,6,22) 104.551 -DE/DX = 0.0 ! ! A21 A(5,7,19) 104.551 -DE/DX = 0.0 ! ! A22 A(11,10,12) 120.733 -DE/DX = 0.0 ! ! A23 A(11,10,14) 118.2112 -DE/DX = 0.0 ! ! A24 A(12,10,14) 120.3304 -DE/DX = 0.0 ! ! A25 A(4,11,10) 96.7783 -DE/DX = 0.0 ! ! A26 A(4,11,13) 98.0054 -DE/DX = 0.0 ! ! A27 A(4,11,21) 94.8465 -DE/DX = 0.0 ! ! A28 A(10,11,13) 119.9751 -DE/DX = 0.0 ! ! A29 A(10,11,21) 119.9104 -DE/DX = 0.0 ! ! A30 A(13,11,21) 116.2635 -DE/DX = 0.0 ! ! A31 A(10,14,15) 118.2112 -DE/DX = 0.0 ! ! A32 A(10,14,16) 120.3304 -DE/DX = 0.0 ! ! A33 A(15,14,16) 120.733 -DE/DX = 0.0 ! ! A34 A(5,15,14) 96.7783 -DE/DX = 0.0 ! ! A35 A(5,15,17) 98.0054 -DE/DX = 0.0 ! ! A36 A(5,15,18) 94.8465 -DE/DX = 0.0 ! ! A37 A(14,15,17) 119.9751 -DE/DX = 0.0 ! ! A38 A(14,15,18) 119.9104 -DE/DX = 0.0 ! ! A39 A(17,15,18) 116.2635 -DE/DX = 0.0 ! ! A40 A(15,18,19) 110.0838 -DE/DX = 0.0 ! ! A41 A(15,18,20) 107.4535 -DE/DX = 0.0 ! ! A42 A(15,18,21) 113.5552 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.4412 -DE/DX = 0.0 ! ! A44 A(19,18,21) 109.9558 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.0706 -DE/DX = 0.0 ! ! A46 A(7,19,18) 99.9359 -DE/DX = 0.0 ! ! A47 A(11,21,18) 113.5552 -DE/DX = 0.0 ! ! A48 A(11,21,22) 110.0838 -DE/DX = 0.0 ! ! A49 A(11,21,23) 107.4535 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.9558 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.0706 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.4412 -DE/DX = 0.0 ! ! A53 A(6,22,21) 99.9359 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.5489 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.9915 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.3375 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.9472 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) 111.6599 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.0817 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 25.472 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) -68.9209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5489 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 178.9915 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.3375 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 153.9472 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -111.6599 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.0817 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -25.472 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 68.9209 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 151.6933 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) -106.7053 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -151.6933 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,15) 101.6014 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) 106.7053 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) -101.6014 -DE/DX = 0.0 ! ! D25 D(11,4,5,15) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,6,22) 139.6052 -DE/DX = 0.0 ! ! D27 D(5,4,6,22) -72.1522 -DE/DX = 0.0 ! ! D28 D(11,4,6,22) 38.7644 -DE/DX = 0.0 ! ! D29 D(3,4,11,10) 54.0277 -DE/DX = 0.0 ! ! D30 D(3,4,11,13) -67.6276 -DE/DX = 0.0 ! ! D31 D(3,4,11,21) 174.9607 -DE/DX = 0.0 ! ! D32 D(5,4,11,10) -57.5201 -DE/DX = 0.0 ! ! D33 D(5,4,11,13) -179.1754 -DE/DX = 0.0 ! ! D34 D(5,4,11,21) 63.4129 -DE/DX = 0.0 ! ! D35 D(6,4,11,10) 174.79 -DE/DX = 0.0 ! ! D36 D(6,4,11,13) 53.1348 -DE/DX = 0.0 ! ! D37 D(6,4,11,21) -64.277 -DE/DX = 0.0 ! ! D38 D(1,5,7,19) -139.6052 -DE/DX = 0.0 ! ! D39 D(4,5,7,19) 72.1522 -DE/DX = 0.0 ! ! D40 D(15,5,7,19) -38.7644 -DE/DX = 0.0 ! ! D41 D(1,5,15,14) -54.0277 -DE/DX = 0.0 ! ! D42 D(1,5,15,17) 67.6276 -DE/DX = 0.0 ! ! D43 D(1,5,15,18) -174.9607 -DE/DX = 0.0 ! ! D44 D(4,5,15,14) 57.5201 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 179.1754 -DE/DX = 0.0 ! ! D46 D(4,5,15,18) -63.4129 -DE/DX = 0.0 ! ! D47 D(7,5,15,14) -174.79 -DE/DX = 0.0 ! ! D48 D(7,5,15,17) -53.1348 -DE/DX = 0.0 ! ! D49 D(7,5,15,18) 64.277 -DE/DX = 0.0 ! ! D50 D(4,6,22,21) -20.0856 -DE/DX = 0.0 ! ! D51 D(5,7,19,18) 20.0856 -DE/DX = 0.0 ! ! D52 D(12,10,11,4) -104.4048 -DE/DX = 0.0 ! ! D53 D(12,10,11,13) -1.0809 -DE/DX = 0.0 ! ! D54 D(12,10,11,21) 156.009 -DE/DX = 0.0 ! ! D55 D(14,10,11,4) 65.8692 -DE/DX = 0.0 ! ! D56 D(14,10,11,13) 169.1931 -DE/DX = 0.0 ! ! D57 D(14,10,11,21) -33.717 -DE/DX = 0.0 ! ! D58 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D59 D(11,10,14,16) -170.3145 -DE/DX = 0.0 ! ! D60 D(12,10,14,15) 170.3145 -DE/DX = 0.0 ! ! D61 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,21,18) -68.4361 -DE/DX = 0.0 ! ! D63 D(4,11,21,22) 55.3314 -DE/DX = 0.0 ! ! D64 D(4,11,21,23) 170.8533 -DE/DX = 0.0 ! ! D65 D(10,11,21,18) 32.2501 -DE/DX = 0.0 ! ! D66 D(10,11,21,22) 156.0176 -DE/DX = 0.0 ! ! D67 D(10,11,21,23) -88.4605 -DE/DX = 0.0 ! ! D68 D(13,11,21,18) -169.8382 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) -46.0707 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) 69.4512 -DE/DX = 0.0 ! ! D71 D(10,14,15,5) -65.8692 -DE/DX = 0.0 ! ! D72 D(10,14,15,17) -169.1931 -DE/DX = 0.0 ! ! D73 D(10,14,15,18) 33.717 -DE/DX = 0.0 ! ! D74 D(16,14,15,5) 104.4048 -DE/DX = 0.0 ! ! D75 D(16,14,15,17) 1.0809 -DE/DX = 0.0 ! ! D76 D(16,14,15,18) -156.009 -DE/DX = 0.0 ! ! D77 D(5,15,18,19) -55.3314 -DE/DX = 0.0 ! ! D78 D(5,15,18,20) -170.8533 -DE/DX = 0.0 ! ! D79 D(5,15,18,21) 68.4361 -DE/DX = 0.0 ! ! D80 D(14,15,18,19) -156.0176 -DE/DX = 0.0 ! ! D81 D(14,15,18,20) 88.4605 -DE/DX = 0.0 ! ! D82 D(14,15,18,21) -32.2501 -DE/DX = 0.0 ! ! D83 D(17,15,18,19) 46.0707 -DE/DX = 0.0 ! ! D84 D(17,15,18,20) -69.4512 -DE/DX = 0.0 ! ! D85 D(17,15,18,21) 169.8382 -DE/DX = 0.0 ! ! D86 D(15,18,19,7) 33.8205 -DE/DX = 0.0 ! ! D87 D(20,18,19,7) 149.9794 -DE/DX = 0.0 ! ! D88 D(21,18,19,7) -92.014 -DE/DX = 0.0 ! ! D89 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D90 D(15,18,21,22) -123.8371 -DE/DX = 0.0 ! ! D91 D(15,18,21,23) 119.7957 -DE/DX = 0.0 ! ! D92 D(19,18,21,11) 123.8371 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3672 -DE/DX = 0.0 ! ! D95 D(20,18,21,11) -119.7957 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.3672 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! ! D98 D(11,21,22,6) -33.8205 -DE/DX = 0.0 ! ! D99 D(18,21,22,6) 92.014 -DE/DX = 0.0 ! ! D100 D(23,21,22,6) -149.9794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|JOH13|08-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,0.2639476989,-1.4645312915,1.139585312|O,-0.1 906892172,-2.157183633,0.0000000011|C,0.2639476989,-1.4645312927,-1.13 95853105|C,1.034120474,-0.2665715427,-0.7042392362|C,1.034120474,-0.26 6571542,0.7042392364|H,1.8064340349,0.1607569134,-1.3487356606|H,1.806 4340349,0.1607569148,1.3487356604|O,-0.0318633104,-1.9503318552,-2.219 5327391|O,-0.0318633104,-1.9503318529,2.2195327411|C,-1.4405804985,0.8 303642668,-0.6986394963|C,-0.3062532868,1.2996149301,-1.3571577869|H,- 2.2448078844,0.3247095373,-1.2544420854|H,-0.1990575889,1.1501977222,- 2.4440730241|C,-1.4405804985,0.8303642676,0.6986394955|C,-0.3062532868 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:18:07 2015.